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68247 lines
4.2 MiB
68247 lines
4.2 MiB
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***************** |
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* O R C A * |
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***************** |
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#, |
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### |
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#### |
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##### |
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###### |
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########, |
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,,################,,,,, |
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,,#################################,, |
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,,##########################################,, |
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,#########################################, ''#####, |
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,#############################################,, '####, |
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,##################################################,,,,####, |
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,###########'''' ''''############################### |
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,#####'' ,,,,##########,,,, '''####''' '#### |
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,##' ,,,,###########################,,, '## |
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' ,,###'''' '''############,,, |
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,,##'' '''############,,,, ,,,,,,###'' |
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,#'' '''#######################''' |
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' ''''####'''' |
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,#######, #######, ,#######, ## |
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,#' '#, ## ## ,#' '#, #''# ###### ,####, |
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## ## ## ,#' ## #' '# # #' '# |
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## ## ####### ## ,######, #####, # # |
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,# |
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'#######' ## ## '#######' #' '# #####' # '####' |
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####################################################### |
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# -***- # |
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# Department of theory and spectroscopy # |
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# Directorship and core code : Frank Neese # |
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# Max Planck Institute fuer Kohlenforschung # |
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# Kaiser Wilhelm Platz 1 # |
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# D-45470 Muelheim/Ruhr # |
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# Germany # |
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# # |
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# All rights reserved # |
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# -***- # |
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####################################################### |
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Program Version 5.0.2 - RELEASE - |
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With contributions from (in alphabetic order): |
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Daniel Aravena : Magnetic Suceptibility |
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) |
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum |
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Ute Becker : Parallelization |
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD |
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Martin Brehm : Molecular dynamics |
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Dmytro Bykov : SCF Hessian |
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE |
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Dipayan Datta : RHF DLPNO-CCSD density |
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Achintya Kumar Dutta : EOM-CC, STEOM-CC |
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI |
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Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme |
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization |
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods |
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Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals |
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Lee Huntington : MR-EOM, pCC |
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM |
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Marcus Kettner : VPT2 |
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K |
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Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian |
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Martin Krupicka : Initial AUTO-CI |
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Lucas Lang : DCDCAS |
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC |
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Dagmar Lenk : GEPOL surface, SMD |
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Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization |
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Dimitrios Manganas : Further ROCIS development; embedding schemes |
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Dimitrios Pantazis : SARC Basis sets |
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients |
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Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS |
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient |
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Christoph Reimann : Effective Core Potentials |
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Marius Retegan : Local ZFS, SOC |
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples |
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Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB |
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Michael Roemelt : Original ROCIS implementation |
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density |
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Barbara Sandhoefer : DKH picture change effects |
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Avijit Sen : IP-ROCIS |
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Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI |
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Bernardo de Souza : ESD, SOC TD-DFT |
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Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response |
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Willem Van den Heuvel : Paramagnetic NMR |
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Boris Wezisla : Elementary symmetry handling |
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Frank Wennmohs : Technical directorship |
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We gratefully acknowledge several colleagues who have allowed us to |
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interface, adapt or use parts of their codes: |
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Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, |
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C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF |
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods |
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG |
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Ulf Ekstrom : XCFun DFT Library |
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods) |
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Jiri Pittner, Ondrej Demel : Mk-CCSD |
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Frank Weinhold : gennbo (NPA and NBO analysis) |
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model |
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Lars Goerigk : TD-DFT with DH, B97 family of functionals |
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V. Asgeirsson, H. Jonsson : NEB implementation |
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FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT |
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MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, |
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LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, |
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nearIR, NL-DFT gradient (VV10), updates on ESD, |
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ML-optimized integration grids |
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library |
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Liviu Ungur et al : ANISO software |
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Your calculation uses the libint2 library for the computation of 2-el integrals |
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For citations please refer to: http://libint.valeyev.net |
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Your ORCA version has been built with support for libXC version: 5.1.0 |
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For citations please refer to: https://tddft.org/programs/libxc/ |
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This ORCA versions uses: |
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CBLAS interface : Fast vector & matrix operations |
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LAPACKE interface : Fast linear algebra routines |
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SCALAPACK package : Parallel linear algebra routines |
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Shared memory : Shared parallel matrices |
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BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED |
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Core in use : SkylakeX |
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Copyright (c) 2011-2014, The OpenBLAS Project |
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*************************************** |
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The coordinates will be read from file: geom.xyz |
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*************************************** |
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Your calculation utilizes the semiempirical GFN2-xTB method |
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Please cite in your paper: |
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C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. |
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================================================================================ |
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================================================================================ |
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WARNINGS |
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Please study these warnings very carefully! |
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================================================================================ |
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WARNING: Geometry Optimization |
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===> : Switching off AutoStart |
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For restart on a previous wavefunction, please use MOREAD |
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WARNING: Found dipole moment calculation with XTB calculation |
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===> : Switching off dipole moment calculation |
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WARNING: TRAH-SCF for XTB is not implemented! |
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===> : Turning TRAH off! |
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================================================================================ |
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INPUT FILE |
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================================================================================ |
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NAME = cmmd.in |
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| 1> #CMMDE generated Orca input file |
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| 2> !XTB2 opt |
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| 3> %pal |
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| 4> nprocs 1 |
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| 5> end |
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| 6> %geom |
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| 7> maxiter 9999 |
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| 8> end |
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| 9> |
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| 10> *xyzfile 0 1 geom.xyz |
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| 11> |
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| 12> |
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| 13> ****END OF INPUT**** |
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================================================================================ |
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***************************** |
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* Geometry Optimization Run * |
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***************************** |
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Geometry optimization settings: |
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Update method Update .... BFGS |
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Choice of coordinates CoordSys .... Z-matrix Internals |
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Initial Hessian InHess .... Almoef's Model |
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Convergence Tolerances: |
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Energy Change TolE .... 5.0000e-06 Eh |
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Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr |
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RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr |
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Max. Displacement TolMAXD .... 4.0000e-03 bohr |
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RMS Displacement TolRMSD .... 2.0000e-03 bohr |
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Strict Convergence .... False |
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------------------------------------------------------------------------------ |
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ORCA OPTIMIZATION COORDINATE SETUP |
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------------------------------------------------------------------------------ |
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The optimization will be done in new redundant internal coordinates |
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Making redundant internal coordinates ... (new redundants) done |
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Evaluating the initial hessian ... (Almloef) done |
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Evaluating the coordinates ... done |
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Calculating the B-matrix .... done |
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Calculating the G-matrix .... done |
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Diagonalizing the G-matrix .... done |
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Small eigenvalue found = 1.723e-02 |
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Small eigenvalue found = 1.829e-02 |
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Small eigenvalue found = 2.101e-02 |
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The first mode is .... 318 |
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The number of degrees of freedom .... 207 |
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----------------------------------------------------------------- |
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Redundant Internal Coordinates |
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----------------------------------------------------------------- |
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Definition Initial Value Approx d2E/dq |
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----------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3631 0.689695 |
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2. B(C 2,C 1) 1.5270 0.377768 |
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3. B(C 3,C 2) 1.5636 0.330214 |
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4. B(C 4,C 3) 1.5616 0.332573 |
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5. B(C 5,C 4) 1.5694 0.323216 |
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6. B(C 6,C 5) 1.4303 0.538865 |
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7. B(C 7,C 6) 1.7729 0.153054 |
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8. B(C 8,C 7) 1.5392 0.361118 |
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9. B(C 9,C 8) 1.4978 0.420507 |
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10. B(C 10,C 9) 1.5807 0.310095 |
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11. B(C 11,C 10) 1.3473 0.730883 |
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12. B(C 12,C 11) 1.4934 0.427412 |
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13. B(C 13,C 12) 1.5078 0.405256 |
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14. B(C 14,C 13) 1.5206 0.386645 |
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15. B(C 15,C 14) 1.3742 0.662027 |
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16. B(C 16,C 15) 1.3843 0.637992 |
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17. B(C 17,C 16) 1.4220 0.555503 |
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18. B(C 18,C 17) 1.4962 0.423026 |
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19. B(C 19,C 18) 1.5723 0.319776 |
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20. B(C 20,C 19) 1.5445 0.354220 |
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21. B(C 21,C 20) 1.4774 0.453188 |
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22. B(C 22,C 21) 1.5208 0.386406 |
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23. B(C 23,C 22) 1.5680 0.324886 |
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24. B(C 24,C 23) 1.5571 0.338200 |
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25. B(C 25,C 24) 1.5154 0.394190 |
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26. B(C 26,C 25) 1.4708 0.464403 |
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27. B(C 27,C 26) 1.3469 0.731902 |
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28. B(C 27,C 0) 1.5260 0.379135 |
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29. B(C 28,C 27) 1.3924 0.619319 |
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30. B(C 29,C 28) 1.5188 0.389305 |
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31. B(C 29,C 24) 1.3418 0.745770 |
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32. B(C 30,C 29) 1.4719 0.462408 |
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33. B(C 31,C 30) 1.3640 0.687513 |
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34. B(C 32,C 31) 1.4466 0.507454 |
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35. B(C 32,C 5) 1.2519 1.037503 |
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36. B(C 33,C 32) 1.4496 0.501909 |
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37. B(C 33,C 28) 1.4412 0.517727 |
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38. B(C 33,C 2) 1.5890 0.300829 |
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39. B(C 34,C 31) 1.4612 0.480963 |
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40. B(C 35,C 34) 1.3621 0.692280 |
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41. B(C 35,C 10) 1.3759 0.657912 |
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42. B(C 35,C 6) 1.3798 0.648615 |
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43. B(C 36,C 34) 1.4157 0.568470 |
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44. B(C 37,C 36) 1.4249 0.549578 |
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45. B(C 37,C 11) 1.3738 0.663124 |
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46. B(C 38,C 37) 1.3799 0.648511 |
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47. B(C 38,C 14) 1.4356 0.528497 |
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48. B(C 39,C 38) 1.4068 0.587337 |
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49. B(C 39,C 17) 1.4187 0.562276 |
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50. B(C 40,C 39) 1.4697 0.466163 |
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51. B(C 40,C 20) 1.3881 0.629263 |
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52. B(C 41,C 40) 1.4437 0.512920 |
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53. B(C 41,C 36) 1.3508 0.721509 |
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54. B(C 42,C 41) 1.5245 0.381173 |
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55. B(C 42,C 30) 1.4662 0.472306 |
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56. B(C 42,C 22) 1.3660 0.682359 |
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57. B(H 43,C 0) 1.0875 0.363442 |
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58. B(H 44,C 1) 1.0936 0.355336 |
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59. B(H 45,C 2) 1.1052 0.340514 |
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60. B(H 46,C 3) 1.0951 0.353425 |
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61. B(H 47,C 3) 1.0928 0.356458 |
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62. B(H 48,C 4) 1.1427 0.296750 |
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63. B(H 49,C 4) 1.0985 0.349050 |
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64. B(H 50,C 7) 1.0914 0.358309 |
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65. B(H 51,C 7) 1.1190 0.323703 |
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66. B(H 52,C 8) 1.0988 0.348656 |
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67. B(H 53,C 8) 1.0890 0.361407 |
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68. B(H 54,C 9) 1.1104 0.334114 |
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69. B(H 55,C 9) 1.1021 0.344497 |
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70. B(H 56,C 12) 1.0946 0.354045 |
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71. B(H 57,C 12) 1.1040 0.342015 |
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72. B(H 58,C 13) 1.1007 0.346203 |
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73. B(H 59,C 13) 1.0965 0.351636 |
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74. B(H 60,C 15) 1.0974 0.350429 |
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75. B(H 61,C 16) 1.0901 0.360005 |
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76. B(H 62,C 18) 1.1025 0.343912 |
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77. B(H 63,C 18) 1.0998 0.347427 |
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78. B(H 64,C 19) 1.0956 0.352723 |
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79. B(H 65,C 19) 1.0979 0.349773 |
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80. B(H 66,C 21) 1.0924 0.356902 |
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81. B(H 67,C 23) 1.0886 0.361930 |
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82. B(H 68,C 25) 1.0779 0.376453 |
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83. B(H 69,C 26) 1.0867 0.364428 |
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84. B(H 70,C 33) 1.1171 0.326031 |
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85. A(C 1,C 0,C 27) 118.1284 0.405249 |
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86. A(C 27,C 0,H 43) 121.2042 0.325601 |
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87. A(C 1,C 0,H 43) 120.1890 0.359915 |
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88. A(C 0,C 1,C 2) 117.6196 0.404990 |
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89. A(C 0,C 1,H 44) 121.3366 0.358536 |
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90. A(C 2,C 1,H 44) 120.8623 0.324204 |
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91. A(C 33,C 2,H 45) 114.6571 0.310244 |
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92. A(C 3,C 2,C 33) 103.7403 0.343034 |
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93. A(C 1,C 2,H 45) 103.5921 0.321947 |
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94. A(C 1,C 2,C 33) 103.9366 0.350888 |
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95. A(C 1,C 2,C 3) 124.5431 0.356471 |
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96. A(C 3,C 2,H 45) 106.8852 0.314960 |
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97. A(C 2,C 3,C 4) 103.4313 0.348867 |
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98. A(C 4,C 3,H 46) 111.8985 0.317239 |
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99. A(C 2,C 3,H 47) 109.1025 0.317313 |
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100. A(C 4,C 3,H 47) 109.8000 0.317681 |
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101. A(C 2,C 3,H 46) 114.3941 0.316871 |
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102. A(H 46,C 3,H 47) 108.1090 0.289525 |
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103. A(C 3,C 4,H 48) 95.4934 0.308386 |
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104. A(C 3,C 4,H 49) 126.5099 0.316596 |
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105. A(C 5,C 4,H 48) 108.4649 0.306974 |
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106. A(C 3,C 4,C 5) 104.1365 0.347611 |
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107. A(H 48,C 4,H 49) 85.2596 0.280833 |
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108. A(C 5,C 4,H 49) 126.3389 0.315131 |
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109. A(C 4,C 5,C 6) 149.1268 0.377460 |
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110. A(C 4,C 5,C 32) 97.8798 0.423565 |
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111. A(C 6,C 5,C 32) 97.9453 0.464599 |
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112. A(C 7,C 6,C 35) 103.0982 0.342996 |
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113. A(C 5,C 6,C 35) 113.4701 0.426715 |
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114. A(C 5,C 6,C 7) 120.4600 0.332559 |
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115. A(C 6,C 7,H 51) 111.5538 0.276702 |
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116. A(C 8,C 7,H 50) 111.5983 0.322256 |
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117. A(C 6,C 7,H 50) 114.0681 0.281067 |
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118. A(C 6,C 7,C 8) 109.4990 0.311464 |
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119. A(H 50,C 7,H 51) 104.8723 0.285807 |
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120. A(C 8,C 7,H 51) 104.7954 0.316955 |
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121. A(C 7,C 8,C 9) 105.8187 0.368645 |
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122. A(C 9,C 8,H 52) 108.4019 0.328947 |
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123. A(C 7,C 8,H 52) 115.5071 0.320819 |
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124. A(C 9,C 8,H 53) 109.7577 0.330905 |
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125. A(H 52,C 8,H 53) 108.4788 0.289534 |
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126. A(C 7,C 8,H 53) 108.7767 0.322711 |
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127. A(C 8,C 9,H 55) 112.9430 0.328296 |
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128. A(C 10,C 9,H 55) 112.9527 0.312355 |
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129. A(C 8,C 9,C 10) 104.6230 0.359168 |
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130. A(C 10,C 9,H 54) 111.2737 0.310813 |
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131. A(C 8,C 9,H 54) 111.6119 0.326644 |
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132. A(H 54,C 9,H 55) 103.6527 0.285467 |
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133. A(C 11,C 10,C 35) 115.8466 0.452002 |
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134. A(C 9,C 10,C 35) 117.0425 0.387973 |
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135. A(C 9,C 10,C 11) 108.9369 0.395176 |
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136. A(C 10,C 11,C 37) 110.7751 0.452651 |
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137. A(C 12,C 11,C 37) 128.0025 0.411068 |
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138. A(C 10,C 11,C 12) 114.0964 0.418239 |
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139. A(H 56,C 12,H 57) 103.5140 0.287735 |
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140. A(C 13,C 12,H 57) 107.0896 0.325915 |
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141. A(C 11,C 12,C 13) 113.3349 0.377100 |
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142. A(C 11,C 12,H 57) 109.1010 0.328787 |
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143. A(C 13,C 12,H 56) 113.2010 0.327776 |
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144. A(C 11,C 12,H 56) 110.0217 0.330670 |
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145. A(C 12,C 13,C 14) 115.3105 0.370637 |
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146. A(H 58,C 13,H 59) 106.7733 0.287975 |
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147. A(C 12,C 13,H 59) 108.1523 0.327408 |
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148. A(C 14,C 13,H 59) 111.5839 0.324884 |
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149. A(C 14,C 13,H 58) 107.3584 0.324054 |
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150. A(C 12,C 13,H 58) 107.2462 0.326569 |
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151. A(C 13,C 14,C 15) 116.0321 0.403726 |
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152. A(C 15,C 14,C 38) 121.1672 0.426795 |
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153. A(C 13,C 14,C 38) 122.4094 0.388081 |
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154. A(C 14,C 15,C 16) 118.6739 0.441502 |
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155. A(C 16,C 15,H 60) 120.6098 0.352991 |
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156. A(C 14,C 15,H 60) 120.6873 0.355210 |
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157. A(C 15,C 16,H 61) 117.9353 0.354607 |
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158. A(C 17,C 16,H 61) 121.5321 0.346413 |
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159. A(C 15,C 16,C 17) 120.4471 0.427779 |
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160. A(C 18,C 17,C 39) 117.8493 0.398541 |
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161. A(C 16,C 17,C 39) 122.4732 0.418229 |
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162. A(C 16,C 17,C 18) 119.6714 0.397693 |
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163. A(C 19,C 18,H 62) 109.4945 0.313828 |
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164. A(C 19,C 18,H 63) 110.4165 0.314346 |
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165. A(H 62,C 18,H 63) 104.8586 0.287136 |
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166. A(C 17,C 18,H 63) 108.9373 0.329079 |
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167. A(C 17,C 18,H 62) 106.2296 0.328527 |
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168. A(C 17,C 18,C 19) 116.2290 0.361422 |
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169. A(C 20,C 19,H 65) 107.2697 0.319976 |
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170. A(C 20,C 19,H 64) 110.3188 0.320416 |
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171. A(C 18,C 19,C 20) 119.8820 0.350694 |
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172. A(C 18,C 19,H 64) 106.7163 0.315119 |
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173. A(H 64,C 19,H 65) 106.7499 0.288577 |
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174. A(C 18,C 19,H 65) 105.1208 0.314690 |
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175. A(C 19,C 20,C 21) 125.4898 0.372183 |
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176. A(C 21,C 20,C 40) 117.8506 0.411517 |
|
177. A(C 19,C 20,C 40) 116.6568 0.394023 |
|
178. A(C 20,C 21,C 22) 127.5419 0.377813 |
|
179. A(C 22,C 21,H 66) 116.0919 0.325646 |
|
180. A(C 20,C 21,H 66) 116.2602 0.334341 |
|
181. A(C 21,C 22,C 23) 137.6030 0.356855 |
|
182. A(C 23,C 22,C 42) 110.5608 0.393648 |
|
183. A(C 21,C 22,C 42) 111.8306 0.405843 |
|
184. A(C 22,C 23,C 24) 131.4823 0.348897 |
|
185. A(C 24,C 23,H 67) 113.0970 0.319344 |
|
186. A(C 22,C 23,H 67) 115.3570 0.317259 |
|
187. A(C 23,C 24,C 29) 111.3305 0.402676 |
|
188. A(C 23,C 24,C 25) 139.6629 0.360524 |
|
189. A(C 25,C 24,C 29) 109.0058 0.413743 |
|
190. A(C 24,C 25,C 26) 130.0132 0.380729 |
|
191. A(C 26,C 25,H 68) 113.0908 0.338698 |
|
192. A(C 24,C 25,H 68) 116.8513 0.329604 |
|
193. A(C 25,C 26,C 27) 119.2016 0.424589 |
|
194. A(C 27,C 26,H 69) 117.3800 0.363751 |
|
195. A(C 25,C 26,H 69) 123.2251 0.336870 |
|
196. A(C 26,C 27,C 28) 109.4256 0.447182 |
|
197. A(C 0,C 27,C 28) 121.0517 0.397638 |
|
198. A(C 0,C 27,C 26) 128.8092 0.409529 |
|
199. A(C 29,C 28,C 33) 118.3498 0.387153 |
|
200. A(C 27,C 28,C 33) 107.6824 0.420188 |
|
201. A(C 27,C 28,C 29) 133.9640 0.399492 |
|
202. A(C 28,C 29,C 30) 126.8880 0.379624 |
|
203. A(C 24,C 29,C 30) 115.7553 0.425689 |
|
204. A(C 24,C 29,C 28) 117.3417 0.412828 |
|
205. A(C 31,C 30,C 42) 111.6439 0.421136 |
|
206. A(C 29,C 30,C 42) 134.3128 0.392619 |
|
207. A(C 29,C 30,C 31) 113.5973 0.419548 |
|
208. A(C 32,C 31,C 34) 119.3500 0.400352 |
|
209. A(C 30,C 31,C 34) 123.3350 0.422504 |
|
210. A(C 30,C 31,C 32) 116.5994 0.426576 |
|
211. A(C 31,C 32,C 33) 134.3034 0.403371 |
|
212. A(C 5,C 32,C 33) 110.1332 0.458607 |
|
213. A(C 5,C 32,C 31) 111.1477 0.459528 |
|
214. A(C 28,C 33,C 32) 106.3165 0.404800 |
|
215. A(C 2,C 33,C 32) 123.6858 0.368284 |
|
216. A(C 2,C 33,C 28) 110.4844 0.370252 |
|
217. A(C 32,C 33,H 70) 99.3118 0.334988 |
|
218. A(C 28,C 33,H 70) 111.4297 0.336722 |
|
219. A(C 2,C 33,H 70) 104.9052 0.308078 |
|
220. A(C 35,C 34,C 36) 115.4664 0.435906 |
|
221. A(C 31,C 34,C 36) 125.6509 0.408457 |
|
222. A(C 31,C 34,C 35) 113.6311 0.423027 |
|
223. A(C 10,C 35,C 34) 114.2087 0.447571 |
|
224. A(C 6,C 35,C 34) 110.6352 0.446418 |
|
225. A(C 6,C 35,C 10) 118.6218 0.442323 |
|
226. A(C 37,C 36,C 41) 125.4789 0.436500 |
|
227. A(C 34,C 36,C 41) 114.0003 0.439169 |
|
228. A(C 34,C 36,C 37) 119.5804 0.418247 |
|
229. A(C 36,C 37,C 38) 121.8296 0.428211 |
|
230. A(C 11,C 37,C 38) 118.0451 0.442941 |
|
231. A(C 11,C 37,C 36) 118.0711 0.429926 |
|
232. A(C 37,C 38,C 39) 116.5013 0.433351 |
|
233. A(C 14,C 38,C 39) 121.5606 0.417765 |
|
234. A(C 14,C 38,C 37) 121.2106 0.425221 |
|
235. A(C 38,C 39,C 40) 119.7933 0.408558 |
|
236. A(C 17,C 39,C 40) 124.6063 0.405420 |
|
237. A(C 17,C 39,C 38) 115.0598 0.422408 |
|
238. A(C 39,C 40,C 41) 122.2178 0.398908 |
|
239. A(C 20,C 40,C 41) 115.6692 0.420683 |
|
240. A(C 20,C 40,C 39) 121.6258 0.413584 |
|
241. A(C 40,C 41,C 42) 125.6389 0.385106 |
|
242. A(C 36,C 41,C 42) 120.9095 0.408881 |
|
243. A(C 36,C 41,C 40) 113.0146 0.431113 |
|
244. A(C 30,C 42,C 41) 123.8575 0.379628 |
|
245. A(C 22,C 42,C 41) 120.2169 0.404867 |
|
246. A(C 22,C 42,C 30) 115.6269 0.420571 |
|
247. D(C 2,C 1,C 0,C 27) 15.9375 0.033420 |
|
248. D(H 44,C 1,C 0,C 27) -159.2062 0.033420 |
|
249. D(H 44,C 1,C 0,H 43) 12.9546 0.033420 |
|
250. D(C 2,C 1,C 0,H 43) -171.9016 0.033420 |
|
251. D(C 3,C 2,C 1,H 44) -40.5089 0.010657 |
|
252. D(C 33,C 2,C 1,C 0) 26.4230 0.010657 |
|
253. D(C 33,C 2,C 1,H 44) -158.4090 0.010657 |
|
254. D(H 45,C 2,C 1,H 44) 81.4439 0.010657 |
|
255. D(H 45,C 2,C 1,C 0) -93.7241 0.010657 |
|
256. D(C 3,C 2,C 1,C 0) 144.3231 0.010657 |
|
257. D(H 46,C 3,C 2,C 33) -165.4826 0.008878 |
|
258. D(C 4,C 3,C 2,C 33) -43.5218 0.008878 |
|
259. D(C 4,C 3,C 2,C 1) -161.5130 0.008878 |
|
260. D(H 47,C 3,C 2,C 33) 73.3030 0.008878 |
|
261. D(H 46,C 3,C 2,C 1) 76.5263 0.008878 |
|
262. D(H 47,C 3,C 2,H 45) -165.1601 0.008878 |
|
263. D(C 4,C 3,C 2,H 45) 78.0151 0.008878 |
|
264. D(H 47,C 3,C 2,C 1) -44.6881 0.008878 |
|
265. D(H 46,C 3,C 2,H 45) -43.9457 0.008878 |
|
266. D(H 48,C 4,C 3,C 2) -35.9759 0.008993 |
|
267. D(C 5,C 4,C 3,C 2) 74.6549 0.008993 |
|
268. D(H 48,C 4,C 3,H 47) -152.3084 0.008993 |
|
269. D(H 49,C 4,C 3,C 2) -124.1361 0.008993 |
|
270. D(H 49,C 4,C 3,H 46) -0.5191 0.008993 |
|
271. D(H 49,C 4,C 3,H 47) 119.5314 0.008993 |
|
272. D(C 5,C 4,C 3,H 46) -161.7281 0.008993 |
|
273. D(C 5,C 4,C 3,H 47) -41.6776 0.008993 |
|
274. D(H 48,C 4,C 3,H 46) 87.6412 0.008993 |
|
275. D(C 6,C 5,C 4,H 48) -108.8355 0.008028 |
|
276. D(C 6,C 5,C 4,H 49) -10.9338 0.008028 |
|
277. D(C 6,C 5,C 4,C 3) 150.3180 0.008028 |
|
278. D(C 32,C 5,C 4,H 48) 11.3926 0.008028 |
|
279. D(C 32,C 5,C 4,H 49) 109.2943 0.008028 |
|
280. D(C 32,C 5,C 4,C 3) -89.4539 0.008028 |
|
281. D(C 35,C 6,C 5,C 4) 35.0275 0.019838 |
|
282. D(C 35,C 6,C 5,C 32) -85.1850 0.019838 |
|
283. D(C 7,C 6,C 5,C 4) 157.8452 0.019838 |
|
284. D(C 7,C 6,C 5,C 32) 37.6327 0.019838 |
|
285. D(H 51,C 7,C 6,C 35) 59.5749 0.002840 |
|
286. D(H 50,C 7,C 6,C 5) 50.4955 0.002840 |
|
287. D(C 8,C 7,C 6,C 35) -55.9650 0.002840 |
|
288. D(C 8,C 7,C 6,C 5) 176.3574 0.002840 |
|
289. D(H 51,C 7,C 6,C 5) -68.1027 0.002840 |
|
290. D(H 50,C 7,C 6,C 35) 178.1731 0.002840 |
|
291. D(H 53,C 8,C 7,H 51) -172.5924 0.010458 |
|
292. D(H 53,C 8,C 7,H 50) 74.4482 0.010458 |
|
293. D(H 52,C 8,C 7,H 51) 65.1901 0.010458 |
|
294. D(H 52,C 8,C 7,C 6) -175.0334 0.010458 |
|
295. D(H 52,C 8,C 7,H 50) -47.7693 0.010458 |
|
296. D(C 9,C 8,C 7,H 51) -54.7253 0.010458 |
|
297. D(H 53,C 8,C 7,C 6) -52.8159 0.010458 |
|
298. D(C 9,C 8,C 7,H 50) -167.6847 0.010458 |
|
299. D(C 9,C 8,C 7,C 6) 65.0512 0.010458 |
|
300. D(H 55,C 9,C 8,H 53) -68.4196 0.013990 |
|
301. D(H 55,C 9,C 8,C 7) 174.3709 0.013990 |
|
302. D(H 55,C 9,C 8,H 52) 49.9025 0.013990 |
|
303. D(H 54,C 9,C 8,H 52) -66.4180 0.013990 |
|
304. D(H 54,C 9,C 8,H 53) 175.2599 0.013990 |
|
305. D(C 10,C 9,C 8,H 53) 54.8164 0.013990 |
|
306. D(H 54,C 9,C 8,C 7) 58.0504 0.013990 |
|
307. D(C 10,C 9,C 8,H 52) 173.1385 0.013990 |
|
308. D(C 10,C 9,C 8,C 7) -62.3930 0.013990 |
|
309. D(C 11,C 10,C 9,C 8) -166.5335 0.007470 |
|
310. D(C 11,C 10,C 9,H 54) 72.7980 0.007470 |
|
311. D(C 35,C 10,C 9,H 55) -177.1418 0.007470 |
|
312. D(C 35,C 10,C 9,C 8) 59.6284 0.007470 |
|
313. D(C 11,C 10,C 9,H 55) -43.3037 0.007470 |
|
314. D(C 35,C 10,C 9,H 54) -61.0401 0.007470 |
|
315. D(C 37,C 11,C 10,C 35) 56.6900 0.037911 |
|
316. D(C 37,C 11,C 10,C 9) -77.7609 0.037911 |
|
317. D(C 12,C 11,C 10,C 35) -150.3051 0.037911 |
|
318. D(C 12,C 11,C 10,C 9) 75.2439 0.037911 |
|
319. D(H 57,C 12,C 11,C 37) 133.6590 0.013496 |
|
320. D(H 57,C 12,C 11,C 10) -13.7531 0.013496 |
|
321. D(H 56,C 12,C 11,C 37) -113.4240 0.013496 |
|
322. D(H 56,C 12,C 11,C 10) 99.1639 0.013496 |
|
323. D(C 13,C 12,C 11,C 37) 14.4443 0.013496 |
|
324. D(C 13,C 12,C 11,C 10) -132.9678 0.013496 |
|
325. D(H 59,C 13,C 12,H 56) -13.4885 0.013019 |
|
326. D(H 58,C 13,C 12,H 57) -14.8706 0.013019 |
|
327. D(H 58,C 13,C 12,H 56) -128.3090 0.013019 |
|
328. D(H 58,C 13,C 12,C 11) 105.4923 0.013019 |
|
329. D(H 59,C 13,C 12,C 11) -139.6872 0.013019 |
|
330. D(C 14,C 13,C 12,H 57) -134.3676 0.013019 |
|
331. D(C 14,C 13,C 12,H 56) 112.1940 0.013019 |
|
332. D(H 59,C 13,C 12,H 57) 99.9499 0.013019 |
|
333. D(C 14,C 13,C 12,C 11) -14.0047 0.013019 |
|
334. D(C 38,C 14,C 13,H 58) -109.7503 0.011133 |
|
335. D(C 38,C 14,C 13,H 59) 133.5821 0.011133 |
|
336. D(C 15,C 14,C 13,H 58) 63.1412 0.011133 |
|
337. D(C 15,C 14,C 13,H 59) -53.5264 0.011133 |
|
338. D(C 38,C 14,C 13,C 12) 9.6849 0.011133 |
|
339. D(C 15,C 14,C 13,C 12) -177.4236 0.011133 |
|
340. D(H 60,C 15,C 14,C 38) 176.0928 0.030597 |
|
341. D(H 60,C 15,C 14,C 13) 3.1059 0.030597 |
|
342. D(C 16,C 15,C 14,C 38) -1.9610 0.030597 |
|
343. D(C 16,C 15,C 14,C 13) -174.9478 0.030597 |
|
344. D(H 61,C 16,C 15,C 14) -178.2830 0.028268 |
|
345. D(C 17,C 16,C 15,H 60) -173.0261 0.028268 |
|
346. D(C 17,C 16,C 15,C 14) 5.0292 0.028268 |
|
347. D(H 61,C 16,C 15,H 60) 3.6617 0.028268 |
|
348. D(C 39,C 17,C 16,H 61) -177.6804 0.021125 |
|
349. D(C 39,C 17,C 16,C 15) -1.1136 0.021125 |
|
350. D(C 18,C 17,C 16,H 61) 3.2375 0.021125 |
|
351. D(C 18,C 17,C 16,C 15) 179.8042 0.021125 |
|
352. D(H 63,C 18,C 17,C 39) 137.8910 0.013227 |
|
353. D(H 62,C 18,C 17,C 39) -109.6369 0.013227 |
|
354. D(H 62,C 18,C 17,C 16) 69.4873 0.013227 |
|
355. D(H 63,C 18,C 17,C 16) -42.9847 0.013227 |
|
356. D(C 19,C 18,C 17,C 39) 12.4278 0.013227 |
|
357. D(C 19,C 18,C 17,C 16) -168.4479 0.013227 |
|
358. D(H 65,C 19,C 18,H 63) 116.6248 0.008384 |
|
359. D(H 65,C 19,C 18,C 17) -118.6650 0.008384 |
|
360. D(H 64,C 19,C 18,H 63) 3.4927 0.008384 |
|
361. D(H 64,C 19,C 18,H 62) -111.4703 0.008384 |
|
362. D(H 64,C 19,C 18,C 17) 128.2028 0.008384 |
|
363. D(C 20,C 19,C 18,H 63) -122.7158 0.008384 |
|
364. D(H 65,C 19,C 18,H 62) 1.6618 0.008384 |
|
365. D(C 20,C 19,C 18,H 62) 122.3212 0.008384 |
|
366. D(C 20,C 19,C 18,C 17) 1.9943 0.008384 |
|
367. D(C 40,C 20,C 19,H 65) 104.3857 0.009461 |
|
368. D(C 40,C 20,C 19,H 64) -139.7054 0.009461 |
|
369. D(C 40,C 20,C 19,C 18) -15.1978 0.009461 |
|
370. D(C 21,C 20,C 19,H 65) -76.2497 0.009461 |
|
371. D(C 21,C 20,C 19,H 64) 39.6592 0.009461 |
|
372. D(C 21,C 20,C 19,C 18) 164.1667 0.009461 |
|
373. D(C 22,C 21,C 20,C 19) -176.5226 0.013996 |
|
374. D(H 66,C 21,C 20,C 40) 178.9193 0.013996 |
|
375. D(H 66,C 21,C 20,C 19) -0.4384 0.013996 |
|
376. D(C 22,C 21,C 20,C 40) 2.8352 0.013996 |
|
377. D(C 42,C 22,C 21,H 66) 173.0963 0.010310 |
|
378. D(C 42,C 22,C 21,C 20) -10.8139 0.010310 |
|
379. D(C 23,C 22,C 21,H 66) -7.8879 0.010310 |
|
380. D(C 23,C 22,C 21,C 20) 168.2020 0.010310 |
|
381. D(H 67,C 23,C 22,C 42) -177.6676 0.007546 |
|
382. D(H 67,C 23,C 22,C 21) 3.3081 0.007546 |
|
383. D(C 24,C 23,C 22,C 42) 5.4824 0.007546 |
|
384. D(C 24,C 23,C 22,C 21) -173.5418 0.007546 |
|
385. D(C 29,C 24,C 23,H 67) 171.9162 0.008095 |
|
386. D(C 29,C 24,C 23,C 22) -11.1784 0.008095 |
|
387. D(C 25,C 24,C 23,H 67) -8.4597 0.008095 |
|
388. D(C 25,C 24,C 23,C 22) 168.4457 0.008095 |
|
389. D(H 68,C 25,C 24,C 29) -176.9927 0.010702 |
|
390. D(H 68,C 25,C 24,C 23) 3.3776 0.010702 |
|
391. D(C 26,C 25,C 24,C 29) 0.3824 0.010702 |
|
392. D(C 26,C 25,C 24,C 23) -179.2473 0.010702 |
|
393. D(H 69,C 26,C 25,H 68) -7.2323 0.014688 |
|
394. D(H 69,C 26,C 25,C 24) 175.3135 0.014688 |
|
395. D(C 27,C 26,C 25,H 68) 167.5779 0.014688 |
|
396. D(C 27,C 26,C 25,C 24) -9.8763 0.014688 |
|
397. D(C 28,C 27,C 26,H 69) -174.7503 0.038026 |
|
398. D(C 28,C 27,C 26,C 25) 10.1380 0.038026 |
|
399. D(C 0,C 27,C 26,H 69) 15.0059 0.038026 |
|
400. D(C 0,C 27,C 26,C 25) -160.1058 0.038026 |
|
401. D(C 28,C 27,C 0,H 43) 161.5073 0.009953 |
|
402. D(C 28,C 27,C 0,C 1) -26.4153 0.009953 |
|
403. D(C 26,C 27,C 0,H 43) -29.2436 0.009953 |
|
404. D(C 26,C 27,C 0,C 1) 142.8338 0.009953 |
|
405. D(C 33,C 28,C 27,C 26) 174.8881 0.026537 |
|
406. D(C 33,C 28,C 27,C 0) -13.9784 0.026537 |
|
407. D(C 29,C 28,C 27,C 26) -4.3662 0.026537 |
|
408. D(C 29,C 28,C 27,C 0) 166.7673 0.026537 |
|
409. D(C 30,C 29,C 28,C 33) -5.3995 0.010455 |
|
410. D(C 30,C 29,C 28,C 27) 173.7932 0.010455 |
|
411. D(C 24,C 29,C 28,C 33) 176.0704 0.010455 |
|
412. D(C 24,C 29,C 28,C 27) -4.7369 0.010455 |
|
413. D(C 30,C 29,C 24,C 25) -172.9230 0.039621 |
|
414. D(C 30,C 29,C 24,C 23) 6.8197 0.039621 |
|
415. D(C 28,C 29,C 24,C 25) 5.7718 0.039621 |
|
416. D(C 28,C 29,C 24,C 23) -174.4856 0.039621 |
|
417. D(C 42,C 30,C 29,C 28) -177.4538 0.014564 |
|
418. D(C 42,C 30,C 29,C 24) 1.0966 0.014564 |
|
419. D(C 31,C 30,C 29,C 28) -5.9664 0.014564 |
|
420. D(C 31,C 30,C 29,C 24) 172.5839 0.014564 |
|
421. D(C 34,C 31,C 30,C 42) 5.4822 0.033191 |
|
422. D(C 34,C 31,C 30,C 29) -167.9745 0.033191 |
|
423. D(C 32,C 31,C 30,C 42) 175.7059 0.033191 |
|
424. D(C 32,C 31,C 30,C 29) 2.2491 0.033191 |
|
425. D(C 33,C 32,C 31,C 34) -173.8807 0.017546 |
|
426. D(C 33,C 32,C 31,C 30) 15.4862 0.017546 |
|
427. D(C 5,C 32,C 31,C 34) -20.5990 0.017546 |
|
428. D(C 5,C 32,C 31,C 30) 168.7679 0.017546 |
|
429. D(C 33,C 32,C 5,C 6) -137.9048 0.083121 |
|
430. D(C 33,C 32,C 5,C 4) 68.6891 0.083121 |
|
431. D(C 31,C 32,C 5,C 6) 62.1367 0.083121 |
|
432. D(C 31,C 32,C 5,C 4) -91.2694 0.083121 |
|
433. D(H 70,C 33,C 32,C 5) 65.6731 0.018598 |
|
434. D(C 28,C 33,C 32,C 31) -25.1463 0.018598 |
|
435. D(C 28,C 33,C 32,C 5) -178.6196 0.018598 |
|
436. D(C 2,C 33,C 32,C 5) -49.3224 0.018598 |
|
437. D(H 70,C 33,C 28,C 29) 124.3244 0.019817 |
|
438. D(H 70,C 33,C 28,C 27) -55.0657 0.019817 |
|
439. D(C 32,C 33,C 28,C 29) 17.1061 0.019817 |
|
440. D(C 32,C 33,C 28,C 27) -162.2841 0.019817 |
|
441. D(C 2,C 33,C 28,C 29) -119.4694 0.019817 |
|
442. D(C 2,C 33,C 28,C 27) 61.1404 0.019817 |
|
443. D(H 70,C 33,C 2,H 45) 163.6864 0.007535 |
|
444. D(H 70,C 33,C 2,C 3) -80.1297 0.007535 |
|
445. D(H 70,C 33,C 2,C 1) 51.3316 0.007535 |
|
446. D(C 32,C 33,C 2,H 45) -84.0635 0.007535 |
|
447. D(C 32,C 33,C 2,C 3) 32.1204 0.007535 |
|
448. D(C 2,C 33,C 32,C 31) 104.1509 0.018598 |
|
449. D(C 32,C 33,C 2,C 1) 163.5817 0.007535 |
|
450. D(C 28,C 33,C 2,H 45) 43.4851 0.007535 |
|
451. D(C 28,C 33,C 2,C 3) 159.6691 0.007535 |
|
452. D(H 70,C 33,C 32,C 31) -140.8536 0.018598 |
|
453. D(C 28,C 33,C 2,C 1) -68.8697 0.007535 |
|
454. D(C 36,C 34,C 31,C 32) -169.7370 0.015750 |
|
455. D(C 36,C 34,C 31,C 30) 0.2316 0.015750 |
|
456. D(C 35,C 34,C 31,C 32) -16.6847 0.015750 |
|
457. D(C 35,C 34,C 31,C 30) 153.2839 0.015750 |
|
458. D(C 10,C 35,C 34,C 31) -135.9020 0.033691 |
|
459. D(C 6,C 35,C 34,C 36) 156.9574 0.033691 |
|
460. D(C 6,C 35,C 34,C 31) 1.0288 0.033691 |
|
461. D(C 34,C 35,C 10,C 11) -56.4282 0.030190 |
|
462. D(C 34,C 35,C 10,C 9) 74.2752 0.030190 |
|
463. D(C 6,C 35,C 10,C 11) 170.2938 0.030190 |
|
464. D(C 6,C 35,C 10,C 9) -59.0029 0.030190 |
|
465. D(C 34,C 35,C 6,C 7) -83.3357 0.029283 |
|
466. D(C 34,C 35,C 6,C 5) 48.6116 0.029283 |
|
467. D(C 10,C 35,C 6,C 7) 51.4675 0.029283 |
|
468. D(C 10,C 35,C 34,C 36) 20.0267 0.033691 |
|
469. D(C 10,C 35,C 6,C 5) -176.5853 0.029283 |
|
470. D(C 41,C 36,C 34,C 35) -159.4435 0.022163 |
|
471. D(C 41,C 36,C 34,C 31) -6.8214 0.022163 |
|
472. D(C 37,C 36,C 34,C 35) 10.0627 0.022163 |
|
473. D(C 37,C 36,C 34,C 31) 162.6849 0.022163 |
|
474. D(C 38,C 37,C 36,C 34) -171.8735 0.020661 |
|
475. D(C 11,C 37,C 36,C 41) 159.7132 0.020661 |
|
476. D(C 11,C 37,C 36,C 34) -8.4972 0.020661 |
|
477. D(C 38,C 37,C 11,C 12) -7.6089 0.030706 |
|
478. D(C 38,C 37,C 11,C 10) 140.6656 0.030706 |
|
479. D(C 36,C 37,C 11,C 12) -171.6229 0.030706 |
|
480. D(C 38,C 37,C 36,C 41) -3.6630 0.020661 |
|
481. D(C 36,C 37,C 11,C 10) -23.3484 0.030706 |
|
482. D(C 39,C 38,C 37,C 36) -6.0177 0.029273 |
|
483. D(C 39,C 38,C 37,C 11) -169.3981 0.029273 |
|
484. D(C 14,C 38,C 37,C 36) 164.3565 0.029273 |
|
485. D(C 14,C 38,C 37,C 11) 0.9761 0.029273 |
|
486. D(C 39,C 38,C 14,C 15) -5.2819 0.019062 |
|
487. D(C 39,C 38,C 14,C 13) 167.2513 0.019062 |
|
488. D(C 37,C 38,C 14,C 15) -175.1672 0.019062 |
|
489. D(C 37,C 38,C 14,C 13) -2.6339 0.019062 |
|
490. D(C 40,C 39,C 38,C 14) -163.2094 0.023729 |
|
491. D(C 17,C 39,C 38,C 37) 179.0814 0.023729 |
|
492. D(C 17,C 39,C 38,C 14) 8.7436 0.023729 |
|
493. D(C 40,C 39,C 17,C 18) -15.0803 0.021663 |
|
494. D(C 40,C 39,C 17,C 16) 165.8217 0.021663 |
|
495. D(C 38,C 39,C 17,C 18) 173.4074 0.021663 |
|
496. D(C 40,C 39,C 38,C 37) 7.1285 0.023729 |
|
497. D(C 38,C 39,C 17,C 16) -5.6906 0.021663 |
|
498. D(C 41,C 40,C 20,C 21) 6.7634 0.027451 |
|
499. D(C 41,C 40,C 20,C 19) -173.8218 0.027451 |
|
500. D(C 39,C 40,C 20,C 21) -165.3963 0.027451 |
|
501. D(C 39,C 40,C 20,C 19) 14.0186 0.027451 |
|
502. D(C 41,C 40,C 39,C 38) 0.5134 0.014799 |
|
503. D(C 41,C 40,C 39,C 17) -170.6239 0.014799 |
|
504. D(C 20,C 40,C 39,C 38) 172.1572 0.014799 |
|
505. D(C 20,C 40,C 39,C 17) 1.0199 0.014799 |
|
506. D(C 42,C 41,C 40,C 39) 163.2500 0.017933 |
|
507. D(C 42,C 41,C 40,C 20) -8.8587 0.017933 |
|
508. D(C 36,C 41,C 40,C 39) -9.1752 0.017933 |
|
509. D(C 36,C 41,C 40,C 20) 178.7161 0.017933 |
|
510. D(C 42,C 41,C 36,C 37) -161.9457 0.036858 |
|
511. D(C 42,C 41,C 36,C 34) 6.8385 0.036858 |
|
512. D(C 40,C 41,C 36,C 37) 10.8813 0.036858 |
|
513. D(C 40,C 41,C 36,C 34) 179.6656 0.036858 |
|
514. D(C 30,C 42,C 41,C 36) -1.2309 0.010052 |
|
515. D(C 22,C 42,C 41,C 40) 0.3407 0.010052 |
|
516. D(C 22,C 42,C 41,C 36) 172.2111 0.010052 |
|
517. D(C 41,C 42,C 30,C 31) -5.1364 0.015189 |
|
518. D(C 41,C 42,C 30,C 29) 166.4720 0.015189 |
|
519. D(C 22,C 42,C 30,C 31) -178.8522 0.015189 |
|
520. D(C 22,C 42,C 30,C 29) -7.2439 0.015189 |
|
521. D(C 41,C 42,C 22,C 23) -170.7821 0.032656 |
|
522. D(C 41,C 42,C 22,C 21) 8.5092 0.032656 |
|
523. D(C 30,C 42,C 22,C 23) 3.1798 0.032656 |
|
524. D(C 30,C 42,C 41,C 40) -173.1013 0.010052 |
|
525. D(C 30,C 42,C 22,C 21) -177.5289 0.032656 |
|
----------------------------------------------------------------- |
|
|
|
Number of atoms .... 71 |
|
Number of degrees of freedom .... 525 |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 1 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.808500 -2.722900 2.905020 |
|
C 5.501420 -1.400380 2.783850 |
|
C 6.602730 -0.387220 3.087550 |
|
C 6.794960 0.967080 2.330110 |
|
C 8.267680 1.364150 2.665030 |
|
C 9.135100 0.398310 1.783100 |
|
C 10.340860 0.151880 1.054330 |
|
C 10.870650 -1.508320 0.728390 |
|
C 12.138240 -1.481130 -0.144370 |
|
C 13.199500 -0.841270 0.696860 |
|
C 12.662670 0.619510 0.973510 |
|
C 13.667800 1.368470 1.467490 |
|
C 14.672820 1.789890 0.446490 |
|
C 16.098560 1.574080 0.887260 |
|
C 16.285290 1.294250 2.370220 |
|
C 17.583250 1.149730 2.797960 |
|
C 17.812440 0.789160 4.114690 |
|
C 16.725380 0.470160 4.974120 |
|
C 16.993280 0.078400 6.393010 |
|
C 15.778660 -0.525040 7.188480 |
|
C 14.419740 -0.725530 6.482390 |
|
C 13.310350 -1.564990 6.979690 |
|
C 11.985530 -1.853230 6.290760 |
|
C 10.777100 -2.836260 6.469680 |
|
C 9.522560 -3.100070 5.585920 |
|
C 8.386280 -4.094840 5.460730 |
|
C 7.277970 -4.147920 4.495350 |
|
C 7.071360 -3.100730 3.673810 |
|
C 8.146360 -2.220600 3.766090 |
|
C 9.395860 -2.169110 4.627930 |
|
C 10.512480 -1.217460 4.509190 |
|
C 10.415760 -0.394660 3.425660 |
|
C 9.234050 -0.541530 2.604250 |
|
C 7.946210 -1.181080 2.788180 |
|
C 11.513300 0.448650 2.957260 |
|
C 11.456110 0.729520 1.625680 |
|
C 12.800530 0.527490 3.541280 |
|
C 13.878250 1.086720 2.795510 |
|
C 15.180210 1.037960 3.249970 |
|
C 15.374050 0.525360 4.545670 |
|
C 14.242720 -0.066350 5.273730 |
|
C 12.920440 -0.154760 4.700970 |
|
C 11.792370 -1.048330 5.204110 |
|
H 5.102130 -3.480820 2.574530 |
|
H 4.483470 -1.071330 2.556870 |
|
H 6.441160 -0.139340 4.152430 |
|
H 6.085450 1.750380 2.616930 |
|
H 6.693490 0.793620 1.255980 |
|
H 8.249570 0.960110 3.733730 |
|
H 8.602950 2.304500 3.123290 |
|
H 10.097760 -2.145070 0.294510 |
|
H 11.181150 -2.032510 1.667000 |
|
H 12.504340 -2.462050 -0.477700 |
|
H 11.945560 -0.867720 -1.023320 |
|
H 13.360930 -1.397330 1.644330 |
|
H 14.191710 -0.850870 0.217320 |
|
H 14.471790 2.816480 0.124180 |
|
H 14.524200 1.197040 -0.472920 |
|
H 16.481450 0.700730 0.337510 |
|
H 16.691080 2.437420 0.561960 |
|
H 18.420740 1.285660 2.101940 |
|
H 18.846720 0.705740 4.448700 |
|
H 17.350480 0.988900 6.901880 |
|
H 17.848810 -0.612210 6.417140 |
|
H 16.124550 -1.469420 7.623130 |
|
H 15.612410 0.166220 8.025110 |
|
H 13.484310 -2.086220 7.923860 |
|
H 10.831940 -3.489070 7.339120 |
|
H 8.337090 -4.873870 6.204090 |
|
H 6.556880 -4.960230 4.460680 |
|
H 7.807190 -1.605310 1.764210 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 10.976474 -5.145535 5.489692 |
|
1 C 6.0000 0 12.011 10.396177 -2.646335 5.260714 |
|
2 C 6.0000 0 12.011 12.477351 -0.731740 5.834624 |
|
3 C 6.0000 0 12.011 12.840613 1.827516 4.403270 |
|
4 C 6.0000 0 12.011 15.623651 2.577870 5.036177 |
|
5 C 6.0000 0 12.011 17.262837 0.752697 3.369571 |
|
6 C 6.0000 0 12.011 19.541393 0.287012 1.992395 |
|
7 C 6.0000 0 12.011 20.542551 -2.850312 1.376458 |
|
8 C 6.0000 0 12.011 22.937949 -2.798930 -0.272820 |
|
9 C 6.0000 0 12.011 24.943440 -1.589770 1.316875 |
|
10 C 6.0000 0 12.011 23.928978 1.170704 1.839667 |
|
11 C 6.0000 0 12.011 25.828399 2.586034 2.773154 |
|
12 C 6.0000 0 12.011 27.727611 3.382402 0.843744 |
|
13 C 6.0000 0 12.011 30.421870 2.974580 1.676678 |
|
14 C 6.0000 0 12.011 30.774738 2.445778 4.479067 |
|
15 C 6.0000 0 12.011 33.227527 2.172675 5.287378 |
|
16 C 6.0000 0 12.011 33.660633 1.491296 7.775637 |
|
17 C 6.0000 0 12.011 31.606388 0.888474 9.399725 |
|
18 C 6.0000 0 12.011 32.112645 0.148155 12.081038 |
|
19 C 6.0000 0 12.011 29.817346 -0.992182 13.584259 |
|
20 C 6.0000 0 12.011 27.249360 -1.371053 12.249942 |
|
21 C 6.0000 0 12.011 25.152916 -2.957403 13.189703 |
|
22 C 6.0000 0 12.011 22.649369 -3.502097 11.887814 |
|
23 C 6.0000 0 12.011 20.365768 -5.359755 12.225923 |
|
24 C 6.0000 0 12.011 17.995030 -5.858283 10.555859 |
|
25 C 6.0000 0 12.011 15.847772 -7.738126 10.319284 |
|
26 C 6.0000 0 12.011 13.753370 -7.838433 8.494980 |
|
27 C 6.0000 0 12.011 13.362934 -5.859531 6.942495 |
|
28 C 6.0000 0 12.011 15.394389 -4.196326 7.116879 |
|
29 C 6.0000 0 12.011 17.755602 -4.099024 8.745520 |
|
30 C 6.0000 0 12.011 19.865708 -2.300666 8.521134 |
|
31 C 6.0000 0 12.011 19.682934 -0.745799 6.473559 |
|
32 C 6.0000 0 12.011 17.449826 -1.023343 4.921319 |
|
33 C 6.0000 0 12.011 15.016161 -2.231918 5.268897 |
|
34 C 6.0000 0 12.011 21.756984 0.847826 5.588412 |
|
35 C 6.0000 0 12.011 21.648910 1.378593 3.072090 |
|
36 C 6.0000 0 12.011 24.189496 0.996812 6.692049 |
|
37 C 6.0000 0 12.011 26.226092 2.053603 5.282748 |
|
38 C 6.0000 0 12.011 28.686440 1.961460 6.141553 |
|
39 C 6.0000 0 12.011 29.052744 0.992787 8.590071 |
|
40 C 6.0000 0 12.011 26.914840 -0.125383 9.965905 |
|
41 C 6.0000 0 12.011 24.416093 -0.292454 8.883546 |
|
42 C 6.0000 0 12.011 22.284350 -1.981057 9.834343 |
|
43 H 1.0000 0 1.008 9.641628 -6.577797 4.865157 |
|
44 H 1.0000 0 1.008 8.472530 -2.024520 4.831784 |
|
45 H 1.0000 0 1.008 12.172028 -0.263314 7.846955 |
|
46 H 1.0000 0 1.008 11.499834 3.307739 4.945281 |
|
47 H 1.0000 0 1.008 12.648863 1.499724 2.373458 |
|
48 H 1.0000 0 1.008 15.589428 1.814345 7.055727 |
|
49 H 1.0000 0 1.008 16.257219 4.354874 5.902163 |
|
50 H 1.0000 0 1.008 19.082001 -4.053595 0.556543 |
|
51 H 1.0000 0 1.008 21.129311 -3.840887 3.150173 |
|
52 H 1.0000 0 1.008 23.629778 -4.652600 -0.902722 |
|
53 H 1.0000 0 1.008 22.573837 -1.639753 -1.933795 |
|
54 H 1.0000 0 1.008 25.248499 -2.640571 3.107333 |
|
55 H 1.0000 0 1.008 26.818445 -1.607911 0.410675 |
|
56 H 1.0000 0 1.008 27.347720 5.322376 0.234666 |
|
57 H 1.0000 0 1.008 27.446760 2.262078 -0.893689 |
|
58 H 1.0000 0 1.008 31.145427 1.324188 0.637801 |
|
59 H 1.0000 0 1.008 31.541570 4.606056 1.061950 |
|
60 H 1.0000 0 1.008 34.810154 2.429545 3.972091 |
|
61 H 1.0000 0 1.008 35.615139 1.333655 8.406825 |
|
62 H 1.0000 0 1.008 32.787655 1.868750 13.042663 |
|
63 H 1.0000 0 1.008 33.729363 -1.156909 12.126637 |
|
64 H 1.0000 0 1.008 30.470984 -2.776801 14.405628 |
|
65 H 1.0000 0 1.008 29.503179 0.314110 15.165260 |
|
66 H 1.0000 0 1.008 25.481653 -3.942384 14.973925 |
|
67 H 1.0000 0 1.008 20.469400 -6.593387 13.868927 |
|
68 H 1.0000 0 1.008 15.754817 -9.210280 11.724031 |
|
69 H 1.0000 0 1.008 12.390707 -9.373476 8.429464 |
|
70 H 1.0000 0 1.008 14.753451 -3.033596 3.333874 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:08.293 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
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calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.71619804285205 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
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|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? false : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -107.5034382 -0.107503E+03 0.413E+00 0.53 0.0 T |
|
2 -106.9645254 0.538913E+00 0.344E+00 0.62 1.0 T |
|
3 -106.6621396 0.302386E+00 0.285E+00 0.23 1.0 T |
|
4 -106.8256928 -0.163553E+00 0.236E+00 0.40 1.0 T |
|
5 -107.5405182 -0.714825E+00 0.111E+00 0.55 1.0 T |
|
6 -107.6225288 -0.820106E-01 0.661E-01 0.31 1.0 T |
|
7 -107.6572405 -0.347117E-01 0.412E-01 0.47 1.0 T |
|
8 -107.6586561 -0.141559E-02 0.317E-01 0.43 1.0 T |
|
9 -107.6602521 -0.159605E-02 0.196E-01 0.41 1.0 T |
|
10 -107.6634201 -0.316798E-02 0.660E-02 0.42 1.0 T |
|
11 -107.6637454 -0.325331E-03 0.253E-02 0.42 1.0 T |
|
12 -107.6637438 0.163028E-05 0.174E-02 0.42 1.0 T |
|
13 -107.6637658 -0.219787E-04 0.110E-02 0.42 1.1 T |
|
14 -107.6637735 -0.769261E-05 0.472E-03 0.42 2.5 T |
|
15 -107.6637740 -0.491457E-06 0.241E-03 0.42 4.9 T |
|
16 -107.6637742 -0.285476E-06 0.138E-03 0.42 8.6 T |
|
17 -107.6637744 -0.115204E-06 0.689E-04 0.42 17.2 T |
|
18 -107.6637744 -0.287624E-07 0.244E-04 0.42 48.6 T |
|
|
|
*** convergence criteria satisfied after 18 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6747626 -18.3612 |
|
... ... ... ... |
|
94 2.0000 -0.3787418 -10.3061 |
|
95 2.0000 -0.3670899 -9.9890 |
|
96 2.0000 -0.3630067 -9.8779 |
|
97 2.0000 -0.3547132 -9.6522 |
|
98 2.0000 -0.3309172 -9.0047 |
|
99 1.9999 -0.3149229 -8.5695 |
|
100 1.9995 -0.3135529 -8.5322 (HOMO) |
|
101 0.0006 -0.2979603 -8.1079 (LUMO) |
|
102 -0.2811104 -7.6494 |
|
103 -0.2623821 -7.1398 |
|
104 -0.2462188 -6.7000 |
|
105 -0.2371489 -6.4531 |
|
... ... ... |
|
200 0.8656455 23.5554 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0155926 Eh 0.4243 eV |
|
Fermi-level -0.3056557 Eh -8.3173 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.223 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.286%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.876%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.158%) |
|
integral evaluation ... 0 min, 0.023 sec ( 10.280%) |
|
iterations ... 0 min, 0.118 sec ( 52.740%) |
|
molecular gradient ... 0 min, 0.079 sec ( 35.273%) |
|
printout ... 0 min, 0.001 sec ( 0.381%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -105.834163157704 Eh :: |
|
:: gradient norm 0.390580667344 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.424295507379 eV :: |
|
::.................................................:: |
|
:: SCC energy -107.663774382624 Eh :: |
|
:: -> isotropic ES 0.007145840973 Eh :: |
|
:: -> anisotropic ES 0.014135920447 Eh :: |
|
:: -> anisotropic XC 0.057603867480 Eh :: |
|
:: -> dispersion -0.115524936124 Eh :: |
|
:: repulsion energy 1.827532184789 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -105.834163157704 Eh | |
|
| GRADIENT NORM 0.390580667344 Eh/α | |
|
| HOMO-LUMO GAP 0.424295507379 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:08.546 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.253 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.251 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.223 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.222 sec |
|
* ratio c/w: 0.994 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -105.834163157700 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -105.834163158 Eh |
|
Current gradient norm .... 0.390580667 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Evaluating the initial hessian .... (Almloef) done |
|
Projecting the Hessian .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.829574206 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.302900319 0.007873468 0.009713251 0.012001307 0.012458799 |
|
Length of the computed step .... 0.673112161 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.302900 |
|
iter: 1 x= -0.537556 g= 1.547289 f(x)= 0.363080 |
|
iter: 2 x= -0.813991 g= 0.536701 f(x)= 0.148363 |
|
iter: 3 x= -1.029905 g= 0.232345 f(x)= 0.050167 |
|
iter: 4 x= -1.109194 g= 0.140095 f(x)= 0.011108 |
|
iter: 5 x= -1.116536 g= 0.118873 f(x)= 0.000873 |
|
iter: 6 x= -1.116591 g= 0.117136 f(x)= 0.000006 |
|
iter: 7 x= -1.116591 g= 0.117123 f(x)= 0.000000 |
|
iter: 8 x= -1.116591 g= 0.117123 f(x)= 0.000000 |
|
The output lambda is .... -1.116591 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.1041983701 RMS(Int)= 0.0131026646 |
|
Iter 1: RMS(Cart)= 0.0019398982 RMS(Int)= 0.0004988294 |
|
Iter 2: RMS(Cart)= 0.0000588935 RMS(Int)= 0.0000137889 |
|
Iter 3: RMS(Cart)= 0.0000024533 RMS(Int)= 0.0000007503 |
|
Iter 4: RMS(Cart)= 0.0000000845 RMS(Int)= 0.0000000262 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
RMS gradient 0.0208820334 0.0001000000 NO |
|
MAX gradient 0.2214170058 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.1132128378 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0599 Max(Angles) 2.04 |
|
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 |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3631 0.004384 -0.0019 1.3612 |
|
2. B(C 2,C 1) 1.5270 0.006014 -0.0019 1.5250 |
|
3. B(C 3,C 2) 1.5636 -0.042000 0.0108 1.5744 |
|
4. B(C 4,C 3) 1.5616 0.001851 -0.0000 1.5616 |
|
5. B(C 5,C 4) 1.5694 0.020563 -0.0076 1.5618 |
|
6. B(C 6,C 5) 1.4303 0.019855 -0.0060 1.4243 |
|
7. B(C 7,C 6) 1.7729 0.056985 -0.0237 1.7492 |
|
8. B(C 8,C 7) 1.5392 -0.002383 0.0003 1.5395 |
|
9. B(C 9,C 8) 1.4978 -0.022163 0.0070 1.5048 |
|
10. B(C 10,C 9) 1.5807 0.030532 -0.0113 1.5694 |
|
11. B(C 11,C 10) 1.3473 -0.093288 0.0276 1.3749 |
|
12. B(C 12,C 11) 1.4934 -0.000457 0.0005 1.4938 |
|
13. B(C 13,C 12) 1.5078 -0.025234 0.0084 1.5162 |
|
14. B(C 14,C 13) 1.5206 0.002038 -0.0013 1.5194 |
|
15. B(C 15,C 14) 1.3742 -0.002406 0.0008 1.3750 |
|
16. B(C 16,C 15) 1.3843 -0.005272 0.0015 1.3858 |
|
17. B(C 17,C 16) 1.4220 0.040677 -0.0130 1.4090 |
|
18. B(C 18,C 17) 1.4962 -0.004497 0.0015 1.4977 |
|
19. B(C 19,C 18) 1.5723 0.022135 -0.0080 1.5643 |
|
20. B(C 20,C 19) 1.5445 0.033152 -0.0118 1.5327 |
|
21. B(C 21,C 20) 1.4774 0.083572 -0.0285 1.4489 |
|
22. B(C 22,C 21) 1.5208 0.072949 -0.0257 1.4951 |
|
23. B(C 23,C 22) 1.5680 0.087499 -0.0326 1.5354 |
|
24. B(C 24,C 23) 1.5571 0.081227 -0.0298 1.5273 |
|
25. B(C 25,C 24) 1.5154 0.055957 -0.0200 1.4954 |
|
26. B(C 26,C 25) 1.4708 0.067488 -0.0232 1.4476 |
|
27. B(C 27,C 26) 1.3469 -0.074318 0.0210 1.3679 |
|
28. B(C 27,C 0) 1.5260 0.023232 -0.0095 1.5165 |
|
29. B(C 28,C 27) 1.3924 0.020278 -0.0059 1.3865 |
|
30. B(C 29,C 28) 1.5188 0.070690 -0.0254 1.4933 |
|
31. B(C 29,C 24) 1.3418 -0.077687 0.0226 1.3644 |
|
32. B(C 30,C 29) 1.4719 0.029093 -0.0102 1.4617 |
|
33. B(C 31,C 30) 1.3640 -0.048413 0.0150 1.3790 |
|
34. B(C 32,C 31) 1.4466 0.042360 -0.0127 1.4339 |
|
35. B(C 32,C 5) 1.2519 -0.221417 0.0599 1.3119 |
|
36. B(C 33,C 32) 1.4496 -0.002920 0.0032 1.4529 |
|
37. B(C 33,C 28) 1.4412 -0.031955 0.0114 1.4526 |
|
38. B(C 33,C 2) 1.5890 0.022533 -0.0094 1.5795 |
|
39. B(C 34,C 31) 1.4612 0.001747 -0.0020 1.4592 |
|
40. B(C 35,C 34) 1.3621 -0.075734 0.0215 1.3836 |
|
41. B(C 35,C 10) 1.3759 -0.031994 0.0108 1.3868 |
|
42. B(C 35,C 6) 1.3798 -0.063657 0.0207 1.4005 |
|
43. B(C 36,C 34) 1.4157 -0.010686 0.0032 1.4190 |
|
44. B(C 37,C 36) 1.4249 -0.011102 0.0028 1.4277 |
|
45. B(C 37,C 11) 1.3738 -0.040710 0.0119 1.3856 |
|
46. B(C 38,C 37) 1.3799 -0.044033 0.0137 1.3936 |
|
47. B(C 38,C 14) 1.4356 0.023289 -0.0075 1.4280 |
|
48. B(C 39,C 38) 1.4068 -0.022576 0.0066 1.4135 |
|
49. B(C 39,C 17) 1.4187 0.011036 -0.0037 1.4150 |
|
50. B(C 40,C 39) 1.4697 0.017916 -0.0068 1.4629 |
|
51. B(C 40,C 20) 1.3881 -0.026264 0.0077 1.3958 |
|
52. B(C 41,C 40) 1.4437 0.020788 -0.0070 1.4367 |
|
53. B(C 41,C 36) 1.3508 -0.067275 0.0192 1.3701 |
|
54. B(C 42,C 41) 1.5245 0.049530 -0.0181 1.5064 |
|
55. B(C 42,C 30) 1.4662 0.047129 -0.0157 1.4504 |
|
56. B(C 42,C 22) 1.3660 -0.051953 0.0154 1.3814 |
|
57. B(H 43,C 0) 1.0875 0.007200 -0.0026 1.0849 |
|
58. B(H 44,C 1) 1.0936 0.010182 -0.0037 1.0900 |
|
59. B(H 45,C 2) 1.1052 0.002955 -0.0011 1.1042 |
|
60. B(H 46,C 3) 1.0951 0.003705 -0.0013 1.0938 |
|
61. B(H 47,C 3) 1.0928 0.000439 -0.0002 1.0926 |
|
62. B(H 48,C 4) 1.1427 0.011745 -0.0044 1.1383 |
|
63. B(H 49,C 4) 1.0985 0.003605 -0.0013 1.0972 |
|
64. B(H 50,C 7) 1.0914 0.001914 -0.0007 1.0907 |
|
65. B(H 51,C 7) 1.1190 0.015255 -0.0056 1.1134 |
|
66. B(H 52,C 8) 1.0988 0.003096 -0.0011 1.0977 |
|
67. B(H 53,C 8) 1.0890 -0.001483 0.0005 1.0895 |
|
68. B(H 54,C 9) 1.1104 0.010500 -0.0038 1.1066 |
|
69. B(H 55,C 9) 1.1021 0.005960 -0.0022 1.0999 |
|
70. B(H 56,C 12) 1.0946 0.000441 -0.0002 1.0945 |
|
71. B(H 57,C 12) 1.1040 0.004043 -0.0015 1.1026 |
|
72. B(H 58,C 13) 1.1007 0.002781 -0.0010 1.0997 |
|
73. B(H 59,C 13) 1.0965 0.002338 -0.0008 1.0956 |
|
74. B(H 60,C 15) 1.0974 0.011175 -0.0040 1.0934 |
|
75. B(H 61,C 16) 1.0901 0.006747 -0.0024 1.0877 |
|
76. B(H 62,C 18) 1.1025 0.004150 -0.0015 1.1010 |
|
77. B(H 63,C 18) 1.0998 0.003798 -0.0014 1.0984 |
|
78. B(H 64,C 19) 1.0956 0.002249 -0.0008 1.0948 |
|
79. B(H 65,C 19) 1.0979 0.001992 -0.0007 1.0972 |
|
80. B(H 66,C 21) 1.0924 0.006239 -0.0022 1.0902 |
|
81. B(H 67,C 23) 1.0886 0.003185 -0.0011 1.0875 |
|
82. B(H 68,C 25) 1.0779 -0.003784 0.0013 1.0793 |
|
83. B(H 69,C 26) 1.0867 0.002919 -0.0010 1.0857 |
|
84. B(H 70,C 33) 1.1171 0.005196 -0.0019 1.1151 |
|
85. A(C 1,C 0,C 27) 118.13 -0.022289 0.74 118.86 |
|
86. A(C 27,C 0,H 43) 121.20 0.018039 -0.64 120.57 |
|
87. A(C 1,C 0,H 43) 120.19 0.004301 -0.11 120.08 |
|
88. A(C 0,C 1,C 2) 117.62 -0.016750 0.68 118.29 |
|
89. A(C 0,C 1,H 44) 121.34 0.007140 -0.28 121.06 |
|
90. A(C 2,C 1,H 44) 120.86 0.009899 -0.41 120.45 |
|
91. A(C 33,C 2,H 45) 114.66 0.003170 -0.07 114.59 |
|
92. A(C 3,C 2,C 33) 103.74 -0.031511 1.01 104.75 |
|
93. A(C 1,C 2,H 45) 103.59 -0.005868 0.19 103.78 |
|
94. A(C 1,C 2,C 33) 103.94 0.028720 -0.99 102.94 |
|
95. A(C 1,C 2,C 3) 124.54 -0.002024 0.11 124.66 |
|
96. A(C 3,C 2,H 45) 106.89 0.008790 -0.29 106.60 |
|
97. A(C 2,C 3,C 4) 103.43 -0.016144 0.61 104.04 |
|
98. A(C 4,C 3,H 46) 111.90 0.004994 -0.26 111.64 |
|
99. A(C 2,C 3,H 47) 109.10 -0.004093 0.09 109.19 |
|
100. A(C 4,C 3,H 47) 109.80 0.003080 -0.03 109.77 |
|
101. A(C 2,C 3,H 46) 114.39 0.014684 -0.49 113.91 |
|
102. A(H 46,C 3,H 47) 108.11 -0.003003 0.10 108.21 |
|
103. A(C 3,C 4,H 48) 95.49 0.018289 -0.52 94.97 |
|
104. A(C 3,C 4,H 49) 126.51 -0.011179 0.26 126.77 |
|
105. A(C 5,C 4,H 48) 108.46 0.004099 -0.30 108.17 |
|
106. A(C 3,C 4,C 5) 104.14 0.003114 -0.07 104.06 |
|
107. A(H 48,C 4,H 49) 85.26 -0.017758 0.76 86.02 |
|
108. A(C 5,C 4,H 49) 126.34 0.007028 -0.21 126.13 |
|
109. A(C 4,C 5,C 6) 149.13 -0.012165 0.18 149.31 |
|
110. A(C 4,C 5,C 32) 97.88 0.008412 -0.20 97.68 |
|
111. A(C 6,C 5,C 32) 97.95 -0.003146 0.28 98.22 |
|
112. A(C 7,C 6,C 35) 103.10 -0.002646 0.20 103.30 |
|
113. A(C 5,C 6,C 35) 113.47 0.014023 -0.42 113.05 |
|
114. A(C 5,C 6,C 7) 120.46 0.005834 -0.39 120.07 |
|
115. A(C 6,C 7,H 51) 111.55 0.003754 -0.17 111.38 |
|
116. A(C 8,C 7,H 50) 111.60 -0.003849 0.12 111.72 |
|
117. A(C 6,C 7,H 50) 114.07 0.009691 -0.38 113.69 |
|
118. A(C 6,C 7,C 8) 109.50 -0.004736 0.12 109.62 |
|
119. A(H 50,C 7,H 51) 104.87 -0.003766 0.16 105.03 |
|
120. A(C 8,C 7,H 51) 104.80 -0.001861 0.19 104.99 |
|
121. A(C 7,C 8,C 9) 105.82 0.002749 -0.03 105.79 |
|
122. A(C 9,C 8,H 52) 108.40 -0.006476 0.26 108.66 |
|
123. A(C 7,C 8,H 52) 115.51 0.011491 -0.50 115.00 |
|
124. A(C 9,C 8,H 53) 109.76 -0.001670 0.04 109.80 |
|
125. A(H 52,C 8,H 53) 108.48 0.000636 -0.01 108.47 |
|
126. A(C 7,C 8,H 53) 108.78 -0.007144 0.26 109.03 |
|
127. A(C 8,C 9,H 55) 112.94 -0.006934 0.30 113.24 |
|
128. A(C 10,C 9,H 55) 112.95 0.009806 -0.32 112.63 |
|
129. A(C 8,C 9,C 10) 104.62 -0.021156 0.78 105.40 |
|
130. A(C 10,C 9,H 54) 111.27 0.012646 -0.57 110.70 |
|
131. A(C 8,C 9,H 54) 111.61 0.015261 -0.56 111.05 |
|
132. A(H 54,C 9,H 55) 103.65 -0.007728 0.30 103.96 |
|
133. A(C 11,C 10,C 35) 115.85 0.013053 -0.47 115.38 |
|
134. A(C 9,C 10,C 35) 117.04 0.017406 -0.66 116.38 |
|
135. A(C 9,C 10,C 11) 108.94 -0.025759 1.00 109.94 |
|
136. A(C 10,C 11,C 37) 110.78 -0.002413 0.25 111.02 |
|
137. A(C 12,C 11,C 37) 128.00 0.020893 -0.82 127.18 |
|
138. A(C 10,C 11,C 12) 114.10 -0.020176 0.68 114.78 |
|
139. A(H 56,C 12,H 57) 103.51 -0.001657 0.08 103.59 |
|
140. A(C 13,C 12,H 57) 107.09 -0.004892 0.23 107.32 |
|
141. A(C 11,C 12,C 13) 113.33 -0.002887 0.16 113.49 |
|
142. A(C 11,C 12,H 57) 109.10 0.005500 -0.24 108.86 |
|
143. A(C 13,C 12,H 56) 113.20 0.002024 -0.12 113.08 |
|
144. A(C 11,C 12,H 56) 110.02 0.002052 -0.11 109.91 |
|
145. A(C 12,C 13,C 14) 115.31 -0.008916 0.28 115.59 |
|
146. A(H 58,C 13,H 59) 106.77 -0.000008 -0.02 106.75 |
|
147. A(C 12,C 13,H 59) 108.15 -0.003460 0.17 108.33 |
|
148. A(C 14,C 13,H 59) 111.58 0.009519 -0.37 111.21 |
|
149. A(C 14,C 13,H 58) 107.36 0.003627 -0.13 107.23 |
|
150. A(C 12,C 13,H 58) 107.25 -0.000455 0.06 107.31 |
|
151. A(C 13,C 14,C 15) 116.03 -0.005458 0.21 116.25 |
|
152. A(C 15,C 14,C 38) 121.17 0.011702 -0.40 120.77 |
|
153. A(C 13,C 14,C 38) 122.41 -0.006500 0.19 122.60 |
|
154. A(C 14,C 15,C 16) 118.67 -0.009626 0.36 119.03 |
|
155. A(C 16,C 15,H 60) 120.61 0.004432 -0.16 120.45 |
|
156. A(C 14,C 15,H 60) 120.69 0.005167 -0.19 120.50 |
|
157. A(C 15,C 16,H 61) 117.94 -0.004352 0.19 118.12 |
|
158. A(C 17,C 16,H 61) 121.53 0.009134 -0.34 121.20 |
|
159. A(C 15,C 16,C 17) 120.45 -0.004925 0.15 120.60 |
|
160. A(C 18,C 17,C 39) 117.85 -0.016870 0.62 118.47 |
|
161. A(C 16,C 17,C 39) 122.47 0.007773 -0.31 122.16 |
|
162. A(C 16,C 17,C 18) 119.67 0.009120 -0.31 119.36 |
|
163. A(C 19,C 18,H 62) 109.49 0.004419 -0.19 109.31 |
|
164. A(C 19,C 18,H 63) 110.42 0.002662 -0.11 110.31 |
|
165. A(H 62,C 18,H 63) 104.86 -0.002266 0.09 104.95 |
|
166. A(C 17,C 18,H 63) 108.94 -0.000810 0.04 108.97 |
|
167. A(C 17,C 18,H 62) 106.23 -0.000560 0.04 106.27 |
|
168. A(C 17,C 18,C 19) 116.23 -0.003472 0.12 116.35 |
|
169. A(C 20,C 19,H 65) 107.27 -0.001497 0.03 107.30 |
|
170. A(C 20,C 19,H 64) 110.32 0.000402 -0.02 110.30 |
|
171. A(C 18,C 19,C 20) 119.88 0.013057 -0.51 119.37 |
|
172. A(C 18,C 19,H 64) 106.72 -0.009476 0.37 107.09 |
|
173. A(H 64,C 19,H 65) 106.75 0.002245 -0.08 106.67 |
|
174. A(C 18,C 19,H 65) 105.12 -0.005649 0.24 105.36 |
|
175. A(C 19,C 20,C 21) 125.49 0.035892 -1.34 124.15 |
|
176. A(C 21,C 20,C 40) 117.85 -0.019126 0.67 118.52 |
|
177. A(C 19,C 20,C 40) 116.66 -0.016790 0.67 117.33 |
|
178. A(C 20,C 21,C 22) 127.54 0.013648 -0.55 126.99 |
|
179. A(C 22,C 21,H 66) 116.09 -0.007686 0.31 116.41 |
|
180. A(C 20,C 21,H 66) 116.26 -0.006252 0.25 116.51 |
|
181. A(C 21,C 22,C 23) 137.60 0.049206 -1.94 135.66 |
|
182. A(C 23,C 22,C 42) 110.56 -0.033041 1.26 111.82 |
|
183. A(C 21,C 22,C 42) 111.83 -0.016207 0.68 112.51 |
|
184. A(C 22,C 23,C 24) 131.48 0.022772 -0.86 130.62 |
|
185. A(C 24,C 23,H 67) 113.10 -0.014006 0.54 113.63 |
|
186. A(C 22,C 23,H 67) 115.36 -0.008995 0.33 115.69 |
|
187. A(C 23,C 24,C 29) 111.33 -0.015056 0.66 111.99 |
|
188. A(C 23,C 24,C 25) 139.66 0.044015 -1.80 137.86 |
|
189. A(C 25,C 24,C 29) 109.01 -0.028967 1.14 110.15 |
|
190. A(C 24,C 25,C 26) 130.01 0.024557 -0.96 129.06 |
|
191. A(C 26,C 25,H 68) 113.09 -0.014460 0.56 113.65 |
|
192. A(C 24,C 25,H 68) 116.85 -0.009979 0.39 117.24 |
|
193. A(C 25,C 26,C 27) 119.20 -0.004732 0.16 119.36 |
|
194. A(C 27,C 26,H 69) 117.38 -0.013787 0.55 117.93 |
|
195. A(C 25,C 26,H 69) 123.23 0.018197 -0.70 122.53 |
|
196. A(C 26,C 27,C 28) 109.43 -0.025707 1.04 110.47 |
|
197. A(C 0,C 27,C 28) 121.05 0.033140 -1.26 119.79 |
|
198. A(C 0,C 27,C 26) 128.81 -0.007680 0.22 129.03 |
|
199. A(C 29,C 28,C 33) 118.35 -0.015873 0.57 118.92 |
|
200. A(C 27,C 28,C 33) 107.68 -0.019437 0.85 108.54 |
|
201. A(C 27,C 28,C 29) 133.96 0.035301 -1.42 132.54 |
|
202. A(C 28,C 29,C 30) 126.89 0.017994 -0.71 126.18 |
|
203. A(C 24,C 29,C 30) 115.76 -0.016445 0.63 116.39 |
|
204. A(C 24,C 29,C 28) 117.34 -0.001648 0.09 117.43 |
|
205. A(C 31,C 30,C 42) 111.64 -0.027914 1.08 112.72 |
|
206. A(C 29,C 30,C 42) 134.31 0.050918 -2.04 132.27 |
|
207. A(C 29,C 30,C 31) 113.60 -0.023354 0.98 114.58 |
|
208. A(C 32,C 31,C 34) 119.35 -0.000051 -0.05 119.30 |
|
209. A(C 30,C 31,C 34) 123.34 -0.004318 0.03 123.37 |
|
210. A(C 30,C 31,C 32) 116.60 0.005147 -0.01 116.59 |
|
211. A(C 31,C 32,C 33) 134.30 0.024400 -1.36 132.95 |
|
212. A(C 5,C 32,C 33) 110.13 -0.017015 0.92 111.05 |
|
213. A(C 5,C 32,C 31) 111.15 -0.005374 0.35 111.50 |
|
214. A(C 28,C 33,C 32) 106.32 -0.010847 0.65 106.96 |
|
215. A(C 2,C 33,C 32) 123.69 0.026043 -1.03 122.66 |
|
216. A(C 2,C 33,C 28) 110.48 -0.013181 0.27 110.76 |
|
217. A(C 32,C 33,H 70) 99.31 -0.013736 0.49 99.80 |
|
218. A(C 28,C 33,H 70) 111.43 0.007290 -0.22 111.21 |
|
219. A(C 2,C 33,H 70) 104.91 0.005627 -0.18 104.73 |
|
220. A(C 35,C 34,C 36) 115.47 -0.014521 0.56 116.03 |
|
221. A(C 31,C 34,C 36) 125.65 0.043312 -1.53 124.12 |
|
222. A(C 31,C 34,C 35) 113.63 -0.030382 1.05 114.68 |
|
223. A(C 10,C 35,C 34) 114.21 0.005555 -0.11 114.10 |
|
224. A(C 6,C 35,C 34) 110.64 -0.002801 0.10 110.74 |
|
225. A(C 6,C 35,C 10) 118.62 -0.002410 0.10 118.72 |
|
226. A(C 37,C 36,C 41) 125.48 0.016819 -0.62 124.86 |
|
227. A(C 34,C 36,C 41) 114.00 -0.016769 0.67 114.67 |
|
228. A(C 34,C 36,C 37) 119.58 -0.000696 -0.02 119.56 |
|
229. A(C 36,C 37,C 38) 121.83 0.022688 -0.80 121.03 |
|
230. A(C 11,C 37,C 38) 118.05 -0.008547 0.36 118.40 |
|
231. A(C 11,C 37,C 36) 118.07 -0.014770 0.47 118.54 |
|
232. A(C 37,C 38,C 39) 116.50 -0.013037 0.48 116.98 |
|
233. A(C 14,C 38,C 39) 121.56 0.006217 -0.27 121.29 |
|
234. A(C 14,C 38,C 37) 121.21 0.006502 -0.19 121.02 |
|
235. A(C 38,C 39,C 40) 119.79 -0.009757 0.32 120.11 |
|
236. A(C 17,C 39,C 40) 124.61 0.020929 -0.79 123.82 |
|
237. A(C 17,C 39,C 38) 115.06 -0.011647 0.49 115.55 |
|
238. A(C 39,C 40,C 41) 122.22 0.007347 -0.31 121.90 |
|
239. A(C 20,C 40,C 41) 115.67 -0.009720 0.40 116.07 |
|
240. A(C 20,C 40,C 39) 121.63 0.001904 -0.07 121.56 |
|
241. A(C 40,C 41,C 42) 125.64 0.033434 -1.27 124.37 |
|
242. A(C 36,C 41,C 42) 120.91 -0.008739 0.31 121.22 |
|
243. A(C 36,C 41,C 40) 113.01 -0.025436 0.99 114.01 |
|
244. A(C 30,C 42,C 41) 123.86 0.013142 -0.51 123.35 |
|
245. A(C 22,C 42,C 41) 120.22 -0.003249 0.13 120.34 |
|
246. A(C 22,C 42,C 30) 115.63 -0.010309 0.40 116.03 |
|
247. D(C 2,C 1,C 0,C 27) 15.94 -0.001874 0.05 15.98 |
|
248. D(H 44,C 1,C 0,C 27) -159.21 -0.006186 0.24 -158.97 |
|
249. D(H 44,C 1,C 0,H 43) 12.95 -0.004378 0.14 13.09 |
|
250. D(C 2,C 1,C 0,H 43) -171.90 -0.000066 -0.05 -171.96 |
|
251. D(C 3,C 2,C 1,H 44) -40.51 -0.014913 0.54 -39.97 |
|
252. D(C 33,C 2,C 1,C 0) 26.42 -0.000587 0.17 26.59 |
|
253. D(C 33,C 2,C 1,H 44) -158.41 0.003571 -0.02 -158.43 |
|
254. D(H 45,C 2,C 1,H 44) 81.44 -0.009622 0.40 81.84 |
|
255. D(H 45,C 2,C 1,C 0) -93.72 -0.013780 0.58 -93.14 |
|
256. D(C 3,C 2,C 1,C 0) 144.32 -0.019071 0.72 145.05 |
|
257. D(H 46,C 3,C 2,C 33) -165.48 0.006406 -0.29 -165.77 |
|
258. D(C 4,C 3,C 2,C 33) -43.52 0.009825 -0.47 -43.99 |
|
259. D(C 4,C 3,C 2,C 1) -161.51 0.000333 -0.10 -161.61 |
|
260. D(H 47,C 3,C 2,C 33) 73.30 0.003331 -0.15 73.15 |
|
261. D(H 46,C 3,C 2,C 1) 76.53 -0.003085 0.08 76.61 |
|
262. D(H 47,C 3,C 2,H 45) -165.16 -0.004823 0.14 -165.02 |
|
263. D(C 4,C 3,C 2,H 45) 78.02 0.001670 -0.17 77.84 |
|
264. D(H 47,C 3,C 2,C 1) -44.69 -0.006160 0.22 -44.47 |
|
265. D(H 46,C 3,C 2,H 45) -43.95 -0.001748 0.01 -43.94 |
|
266. D(H 48,C 4,C 3,C 2) -35.98 -0.018590 0.73 -35.25 |
|
267. D(C 5,C 4,C 3,C 2) 74.65 -0.008087 0.24 74.90 |
|
268. D(H 48,C 4,C 3,H 47) -152.31 -0.006851 0.32 -151.98 |
|
269. D(H 49,C 4,C 3,C 2) -124.14 -0.009136 0.14 -124.00 |
|
270. D(H 49,C 4,C 3,H 46) -0.52 0.001069 -0.20 -0.72 |
|
271. D(H 49,C 4,C 3,H 47) 119.53 0.002602 -0.26 119.27 |
|
272. D(C 5,C 4,C 3,H 46) -161.73 0.002119 -0.10 -161.83 |
|
273. D(C 5,C 4,C 3,H 47) -41.68 0.003652 -0.16 -41.84 |
|
274. D(H 48,C 4,C 3,H 46) 87.64 -0.008384 0.38 88.03 |
|
275. D(C 6,C 5,C 4,H 48) -108.84 -0.017664 0.64 -108.19 |
|
276. D(C 6,C 5,C 4,H 49) -10.93 -0.034727 1.33 -9.61 |
|
277. D(C 6,C 5,C 4,C 3) 150.32 -0.040338 1.34 151.66 |
|
278. D(C 32,C 5,C 4,H 48) 11.39 -0.021602 1.06 12.46 |
|
279. D(C 32,C 5,C 4,H 49) 109.29 -0.038666 1.75 111.04 |
|
280. D(C 32,C 5,C 4,C 3) -89.45 -0.044277 1.76 -87.69 |
|
281. D(C 35,C 6,C 5,C 4) 35.03 -0.053437 2.31 37.34 |
|
282. D(C 35,C 6,C 5,C 32) -85.18 -0.052250 2.01 -83.18 |
|
283. D(C 7,C 6,C 5,C 4) 157.85 -0.038349 1.84 159.69 |
|
284. D(C 7,C 6,C 5,C 32) 37.63 -0.037161 1.54 39.17 |
|
285. D(H 51,C 7,C 6,C 35) 59.57 0.004458 -0.11 59.46 |
|
286. D(H 50,C 7,C 6,C 5) 50.50 -0.012267 0.40 50.89 |
|
287. D(C 8,C 7,C 6,C 35) -55.97 0.007425 -0.32 -56.28 |
|
288. D(C 8,C 7,C 6,C 5) 176.36 -0.013857 0.37 176.73 |
|
289. D(H 51,C 7,C 6,C 5) -68.10 -0.016823 0.58 -67.52 |
|
290. D(H 50,C 7,C 6,C 35) 178.17 0.009014 -0.29 177.88 |
|
291. D(H 53,C 8,C 7,H 51) -172.59 -0.001680 0.07 -172.53 |
|
292. D(H 53,C 8,C 7,H 50) 74.45 0.005475 -0.28 74.17 |
|
293. D(H 52,C 8,C 7,H 51) 65.19 -0.005028 0.23 65.42 |
|
294. D(H 52,C 8,C 7,C 6) -175.03 -0.004055 0.20 -174.83 |
|
295. D(H 52,C 8,C 7,H 50) -47.77 0.002127 -0.11 -47.88 |
|
296. D(C 9,C 8,C 7,H 51) -54.73 -0.005737 0.23 -54.49 |
|
297. D(H 53,C 8,C 7,C 6) -52.82 -0.000707 0.03 -52.78 |
|
298. D(C 9,C 8,C 7,H 50) -167.68 0.001419 -0.11 -167.80 |
|
299. D(C 9,C 8,C 7,C 6) 65.05 -0.004763 0.20 65.25 |
|
300. D(H 55,C 9,C 8,H 53) -68.42 0.001179 -0.05 -68.47 |
|
301. D(H 55,C 9,C 8,C 7) 174.37 0.008908 -0.36 174.02 |
|
302. D(H 55,C 9,C 8,H 52) 49.90 -0.002811 0.12 50.02 |
|
303. D(H 54,C 9,C 8,H 52) -66.42 0.001294 -0.08 -66.50 |
|
304. D(H 54,C 9,C 8,H 53) 175.26 0.005285 -0.25 175.01 |
|
305. D(C 10,C 9,C 8,H 53) 54.82 -0.005116 0.26 55.08 |
|
306. D(H 54,C 9,C 8,C 7) 58.05 0.013013 -0.56 57.49 |
|
307. D(C 10,C 9,C 8,H 52) 173.14 -0.009106 0.43 173.56 |
|
308. D(C 10,C 9,C 8,C 7) -62.39 0.002613 -0.05 -62.44 |
|
309. D(C 11,C 10,C 9,C 8) -166.53 0.027489 -1.14 -167.68 |
|
310. D(C 11,C 10,C 9,H 54) 72.80 0.015289 -0.63 72.16 |
|
311. D(C 35,C 10,C 9,H 55) -177.14 0.000947 -0.14 -177.28 |
|
312. D(C 35,C 10,C 9,C 8) 59.63 0.018063 -0.85 58.78 |
|
313. D(C 11,C 10,C 9,H 55) -43.30 0.010373 -0.43 -43.74 |
|
314. D(C 35,C 10,C 9,H 54) -61.04 0.005863 -0.34 -61.38 |
|
315. D(C 37,C 11,C 10,C 35) 56.69 0.021927 -0.97 55.72 |
|
316. D(C 37,C 11,C 10,C 9) -77.76 0.010089 -0.57 -78.33 |
|
317. D(C 12,C 11,C 10,C 35) -150.31 0.025673 -1.04 -151.34 |
|
318. D(C 12,C 11,C 10,C 9) 75.24 0.013835 -0.64 74.61 |
|
319. D(H 57,C 12,C 11,C 37) 133.66 -0.007041 0.36 134.02 |
|
320. D(H 57,C 12,C 11,C 10) -13.75 -0.000721 -0.02 -13.77 |
|
321. D(H 56,C 12,C 11,C 37) -113.42 -0.004942 0.27 -113.16 |
|
322. D(H 56,C 12,C 11,C 10) 99.16 0.001378 -0.12 99.05 |
|
323. D(C 13,C 12,C 11,C 37) 14.44 -0.002809 0.14 14.58 |
|
324. D(C 13,C 12,C 11,C 10) -132.97 0.003512 -0.24 -133.21 |
|
325. D(H 59,C 13,C 12,H 56) -13.49 0.001708 -0.09 -13.58 |
|
326. D(H 58,C 13,C 12,H 57) -14.87 -0.000227 -0.01 -14.88 |
|
327. D(H 58,C 13,C 12,H 56) -128.31 0.003654 -0.18 -128.49 |
|
328. D(H 58,C 13,C 12,C 11) 105.49 0.001551 -0.06 105.43 |
|
329. D(H 59,C 13,C 12,C 11) -139.69 -0.000395 0.03 -139.65 |
|
330. D(C 14,C 13,C 12,H 57) -134.37 0.001057 -0.06 -134.43 |
|
331. D(C 14,C 13,C 12,H 56) 112.19 0.004939 -0.23 111.96 |
|
332. D(H 59,C 13,C 12,H 57) 99.95 -0.002174 0.08 100.03 |
|
333. D(C 14,C 13,C 12,C 11) -14.00 0.002836 -0.11 -14.12 |
|
334. D(C 38,C 14,C 13,H 58) -109.75 0.006102 -0.27 -110.02 |
|
335. D(C 38,C 14,C 13,H 59) 133.58 -0.001285 0.04 133.62 |
|
336. D(C 15,C 14,C 13,H 58) 63.14 0.004652 -0.21 62.94 |
|
337. D(C 15,C 14,C 13,H 59) -53.53 -0.002736 0.10 -53.42 |
|
338. D(C 38,C 14,C 13,C 12) 9.68 0.002555 -0.11 9.57 |
|
339. D(C 15,C 14,C 13,C 12) -177.42 0.001104 -0.04 -177.47 |
|
340. D(H 60,C 15,C 14,C 38) 176.09 -0.001553 0.07 176.16 |
|
341. D(H 60,C 15,C 14,C 13) 3.11 0.001256 -0.04 3.06 |
|
342. D(C 16,C 15,C 14,C 38) -1.96 -0.000735 0.04 -1.92 |
|
343. D(C 16,C 15,C 14,C 13) -174.95 0.002075 -0.07 -175.02 |
|
344. D(H 61,C 16,C 15,C 14) -178.28 -0.000615 0.02 -178.26 |
|
345. D(C 17,C 16,C 15,H 60) -173.03 0.002648 -0.12 -173.14 |
|
346. D(C 17,C 16,C 15,C 14) 5.03 0.001845 -0.09 4.94 |
|
347. D(H 61,C 16,C 15,H 60) 3.66 0.000187 -0.01 3.65 |
|
348. D(C 39,C 17,C 16,H 61) -177.68 0.001181 -0.06 -177.74 |
|
349. D(C 39,C 17,C 16,C 15) -1.11 -0.001845 0.07 -1.05 |
|
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000400 0.01 3.24 |
|
351. D(C 18,C 17,C 16,C 15) 179.80 -0.003425 0.13 179.94 |
|
352. D(H 63,C 18,C 17,C 39) 137.89 0.000983 -0.06 137.83 |
|
353. D(H 62,C 18,C 17,C 39) -109.64 -0.002272 0.09 -109.55 |
|
354. D(H 62,C 18,C 17,C 16) 69.49 -0.000553 0.02 69.51 |
|
355. D(H 63,C 18,C 17,C 16) -42.98 0.002703 -0.13 -43.11 |
|
356. D(C 19,C 18,C 17,C 39) 12.43 0.000743 -0.04 12.39 |
|
357. D(C 19,C 18,C 17,C 16) -168.45 0.002462 -0.11 -168.56 |
|
358. D(H 65,C 19,C 18,H 63) 116.62 -0.001777 0.08 116.71 |
|
359. D(H 65,C 19,C 18,C 17) -118.67 -0.003361 0.14 -118.53 |
|
360. D(H 64,C 19,C 18,H 63) 3.49 0.002191 -0.09 3.40 |
|
361. D(H 64,C 19,C 18,H 62) -111.47 0.000883 -0.04 -111.51 |
|
362. D(H 64,C 19,C 18,C 17) 128.20 0.000607 -0.04 128.17 |
|
363. D(C 20,C 19,C 18,H 63) -122.72 0.000108 -0.01 -122.72 |
|
364. D(H 65,C 19,C 18,H 62) 1.66 -0.003085 0.13 1.80 |
|
365. D(C 20,C 19,C 18,H 62) 122.32 -0.001200 0.05 122.37 |
|
366. D(C 20,C 19,C 18,C 17) 1.99 -0.001476 0.05 2.04 |
|
367. D(C 40,C 20,C 19,H 65) 104.39 -0.001681 0.07 104.46 |
|
368. D(C 40,C 20,C 19,H 64) -139.71 0.000356 -0.01 -139.72 |
|
369. D(C 40,C 20,C 19,C 18) -15.20 -0.001781 0.07 -15.13 |
|
370. D(C 21,C 20,C 19,H 65) -76.25 -0.004497 0.20 -76.05 |
|
371. D(C 21,C 20,C 19,H 64) 39.66 -0.002459 0.11 39.77 |
|
372. D(C 21,C 20,C 19,C 18) 164.17 -0.004597 0.20 164.36 |
|
373. D(C 22,C 21,C 20,C 19) -176.52 0.005484 -0.27 -176.80 |
|
374. D(H 66,C 21,C 20,C 40) 178.92 -0.003080 0.12 179.04 |
|
375. D(H 66,C 21,C 20,C 19) -0.44 -0.000253 -0.01 -0.45 |
|
376. D(C 22,C 21,C 20,C 40) 2.84 0.002657 -0.14 2.69 |
|
377. D(C 42,C 22,C 21,H 66) 173.10 -0.000840 0.03 173.12 |
|
378. D(C 42,C 22,C 21,C 20) -10.81 -0.006522 0.29 -10.53 |
|
379. D(C 23,C 22,C 21,H 66) -7.89 -0.004978 0.21 -7.68 |
|
380. D(C 23,C 22,C 21,C 20) 168.20 -0.010660 0.47 168.68 |
|
381. D(H 67,C 23,C 22,C 42) -177.67 -0.003922 0.16 -177.51 |
|
382. D(H 67,C 23,C 22,C 21) 3.31 0.000080 -0.03 3.28 |
|
383. D(C 24,C 23,C 22,C 42) 5.48 0.002345 -0.14 5.34 |
|
384. D(C 24,C 23,C 22,C 21) -173.54 0.006347 -0.32 -173.86 |
|
385. D(C 29,C 24,C 23,H 67) 171.92 -0.002984 0.12 172.04 |
|
386. D(C 29,C 24,C 23,C 22) -11.18 -0.009048 0.41 -10.77 |
|
387. D(C 25,C 24,C 23,H 67) -8.46 -0.005131 0.22 -8.24 |
|
388. D(C 25,C 24,C 23,C 22) 168.45 -0.011195 0.51 168.95 |
|
389. D(H 68,C 25,C 24,C 29) -176.99 -0.001066 0.01 -176.98 |
|
390. D(H 68,C 25,C 24,C 23) 3.38 0.001023 -0.09 3.29 |
|
391. D(C 26,C 25,C 24,C 29) 0.38 0.001894 -0.13 0.25 |
|
392. D(C 26,C 25,C 24,C 23) -179.25 0.003982 -0.24 -179.48 |
|
393. D(H 69,C 26,C 25,H 68) -7.23 -0.002222 0.10 -7.13 |
|
394. D(H 69,C 26,C 25,C 24) 175.31 -0.005142 0.25 175.56 |
|
395. D(C 27,C 26,C 25,H 68) 167.58 -0.007283 0.31 167.88 |
|
396. D(C 27,C 26,C 25,C 24) -9.88 -0.010202 0.45 -9.42 |
|
397. D(C 28,C 27,C 26,H 69) -174.75 -0.001428 0.05 -174.70 |
|
398. D(C 28,C 27,C 26,C 25) 10.14 0.001707 -0.08 10.06 |
|
399. D(C 0,C 27,C 26,H 69) 15.01 -0.002772 0.12 15.13 |
|
400. D(C 0,C 27,C 26,C 25) -160.11 0.000363 -0.01 -160.12 |
|
401. D(C 28,C 27,C 0,H 43) 161.51 -0.005181 0.23 161.74 |
|
402. D(C 28,C 27,C 0,C 1) -26.42 -0.004526 0.18 -26.24 |
|
403. D(C 26,C 27,C 0,H 43) -29.24 -0.009207 0.37 -28.87 |
|
404. D(C 26,C 27,C 0,C 1) 142.83 -0.008552 0.31 143.15 |
|
405. D(C 33,C 28,C 27,C 26) 174.89 -0.002891 0.10 174.99 |
|
406. D(C 33,C 28,C 27,C 0) -13.98 -0.005748 0.19 -13.79 |
|
407. D(C 29,C 28,C 27,C 26) -4.37 -0.001806 0.01 -4.36 |
|
408. D(C 29,C 28,C 27,C 0) 166.77 -0.004662 0.09 166.86 |
|
409. D(C 30,C 29,C 28,C 33) -5.40 -0.010282 0.44 -4.96 |
|
410. D(C 30,C 29,C 28,C 27) 173.79 -0.011424 0.54 174.34 |
|
411. D(C 24,C 29,C 28,C 33) 176.07 -0.005064 0.19 176.26 |
|
412. D(C 24,C 29,C 28,C 27) -4.74 -0.006206 0.29 -4.44 |
|
413. D(C 30,C 29,C 24,C 25) -172.92 0.004203 -0.21 -173.13 |
|
414. D(C 30,C 29,C 24,C 23) 6.82 0.003011 -0.15 6.67 |
|
415. D(C 28,C 29,C 24,C 25) 5.77 0.000058 -0.01 5.77 |
|
416. D(C 28,C 29,C 24,C 23) -174.49 -0.001134 0.05 -174.43 |
|
417. D(C 42,C 30,C 29,C 28) -177.45 0.005228 -0.27 -177.72 |
|
418. D(C 42,C 30,C 29,C 24) 1.10 0.000260 -0.02 1.07 |
|
419. D(C 31,C 30,C 29,C 28) -5.97 -0.001890 0.06 -5.90 |
|
420. D(C 31,C 30,C 29,C 24) 172.58 -0.006858 0.30 172.89 |
|
421. D(C 34,C 31,C 30,C 42) 5.48 0.006300 -0.22 5.26 |
|
422. D(C 34,C 31,C 30,C 29) -167.97 0.004782 -0.20 -168.17 |
|
423. D(C 32,C 31,C 30,C 42) 175.71 0.011623 -0.43 175.27 |
|
424. D(C 32,C 31,C 30,C 29) 2.25 0.010105 -0.40 1.84 |
|
425. D(C 33,C 32,C 31,C 34) -173.88 0.000834 -0.17 -174.05 |
|
426. D(C 33,C 32,C 31,C 30) 15.49 -0.003798 0.02 15.51 |
|
427. D(C 5,C 32,C 31,C 34) -20.60 0.000105 -0.07 -20.67 |
|
428. D(C 5,C 32,C 31,C 30) 168.77 -0.004527 0.12 168.89 |
|
429. D(C 33,C 32,C 5,C 6) -137.90 -0.002118 -0.17 -138.07 |
|
430. D(C 33,C 32,C 5,C 4) 68.69 0.008998 -0.42 68.27 |
|
431. D(C 31,C 32,C 5,C 6) 62.14 -0.012552 0.36 62.50 |
|
432. D(C 31,C 32,C 5,C 4) -91.27 -0.001436 0.11 -91.16 |
|
433. D(H 70,C 33,C 32,C 5) 65.67 -0.010164 0.36 66.04 |
|
434. D(C 28,C 33,C 32,C 31) -25.15 -0.009908 0.53 -24.62 |
|
435. D(C 28,C 33,C 32,C 5) -178.62 -0.011261 0.53 -178.09 |
|
436. D(C 2,C 33,C 32,C 5) -49.32 -0.019124 0.70 -48.62 |
|
437. D(H 70,C 33,C 28,C 29) 124.32 -0.011228 0.52 124.84 |
|
438. D(H 70,C 33,C 28,C 27) -55.07 -0.010793 0.46 -54.61 |
|
439. D(C 32,C 33,C 28,C 29) 17.11 0.006977 -0.28 16.82 |
|
440. D(C 32,C 33,C 28,C 27) -162.28 0.007411 -0.34 -162.63 |
|
441. D(C 2,C 33,C 28,C 29) -119.47 -0.008023 0.33 -119.14 |
|
442. D(C 2,C 33,C 28,C 27) 61.14 -0.007589 0.27 61.41 |
|
443. D(H 70,C 33,C 2,H 45) 163.69 -0.000498 0.02 163.71 |
|
444. D(H 70,C 33,C 2,C 3) -80.13 -0.008208 0.28 -79.85 |
|
445. D(H 70,C 33,C 2,C 1) 51.33 -0.012142 0.42 51.75 |
|
446. D(C 32,C 33,C 2,H 45) -84.06 0.000546 -0.05 -84.12 |
|
447. D(C 32,C 33,C 2,C 3) 32.12 -0.007165 0.21 32.33 |
|
448. D(C 2,C 33,C 32,C 31) 104.15 -0.017771 0.70 104.85 |
|
449. D(C 32,C 33,C 2,C 1) 163.58 -0.011098 0.35 163.93 |
|
450. D(C 28,C 33,C 2,H 45) 43.49 -0.005550 0.25 43.73 |
|
451. D(C 28,C 33,C 2,C 3) 159.67 -0.013261 0.51 160.17 |
|
452. D(H 70,C 33,C 32,C 31) -140.85 -0.008811 0.36 -140.49 |
|
453. D(C 28,C 33,C 2,C 1) -68.87 -0.017194 0.65 -68.22 |
|
454. D(C 36,C 34,C 31,C 32) -169.74 -0.008781 0.27 -169.47 |
|
455. D(C 36,C 34,C 31,C 30) 0.23 -0.002855 0.06 0.29 |
|
456. D(C 35,C 34,C 31,C 32) -16.68 -0.018951 0.70 -15.98 |
|
457. D(C 35,C 34,C 31,C 30) 153.28 -0.013025 0.49 153.78 |
|
458. D(C 10,C 35,C 34,C 31) -135.90 -0.015007 0.36 -135.54 |
|
459. D(C 6,C 35,C 34,C 36) 156.96 -0.007842 0.27 157.23 |
|
460. D(C 6,C 35,C 34,C 31) 1.03 -0.015873 0.50 1.53 |
|
461. D(C 34,C 35,C 10,C 11) -56.43 -0.021922 1.01 -55.42 |
|
462. D(C 34,C 35,C 10,C 9) 74.28 -0.029025 1.35 75.62 |
|
463. D(C 6,C 35,C 10,C 11) 170.29 -0.021215 0.87 171.17 |
|
464. D(C 6,C 35,C 10,C 9) -59.00 -0.028318 1.21 -57.80 |
|
465. D(C 34,C 35,C 6,C 7) -83.34 0.000084 -0.13 -83.47 |
|
466. D(C 34,C 35,C 6,C 5) 48.61 0.015413 -0.78 47.83 |
|
467. D(C 10,C 35,C 6,C 7) 51.47 0.002990 -0.09 51.38 |
|
468. D(C 10,C 35,C 34,C 36) 20.03 -0.006976 0.13 20.16 |
|
469. D(C 10,C 35,C 6,C 5) -176.59 0.018319 -0.74 -177.32 |
|
470. D(C 41,C 36,C 34,C 35) -159.44 0.006339 -0.23 -159.68 |
|
471. D(C 41,C 36,C 34,C 31) -6.82 -0.007323 0.31 -6.52 |
|
472. D(C 37,C 36,C 34,C 35) 10.06 0.004587 -0.15 9.91 |
|
473. D(C 37,C 36,C 34,C 31) 162.68 -0.009076 0.39 163.07 |
|
474. D(C 38,C 37,C 36,C 34) -171.87 0.001800 -0.11 -171.98 |
|
475. D(C 11,C 37,C 36,C 41) 159.71 -0.008371 0.32 160.03 |
|
476. D(C 11,C 37,C 36,C 34) -8.50 -0.002336 0.07 -8.43 |
|
477. D(C 38,C 37,C 11,C 12) -7.61 0.004470 -0.20 -7.81 |
|
478. D(C 38,C 37,C 11,C 10) 140.67 -0.006655 0.30 140.97 |
|
479. D(C 36,C 37,C 11,C 12) -171.62 0.003099 -0.18 -171.80 |
|
480. D(C 38,C 37,C 36,C 41) -3.66 -0.004235 0.14 -3.52 |
|
481. D(C 36,C 37,C 11,C 10) -23.35 -0.008026 0.32 -23.02 |
|
482. D(C 39,C 38,C 37,C 36) -6.02 -0.004793 0.19 -5.82 |
|
483. D(C 39,C 38,C 37,C 11) -169.40 0.000333 -0.00 -169.40 |
|
484. D(C 14,C 38,C 37,C 36) 164.36 -0.006349 0.26 164.62 |
|
485. D(C 14,C 38,C 37,C 11) 0.98 -0.001222 0.06 1.04 |
|
486. D(C 39,C 38,C 14,C 15) -5.28 -0.003694 0.15 -5.14 |
|
487. D(C 39,C 38,C 14,C 13) 167.25 -0.006495 0.26 167.51 |
|
488. D(C 37,C 38,C 14,C 15) -175.17 -0.000217 0.00 -175.16 |
|
489. D(C 37,C 38,C 14,C 13) -2.63 -0.003018 0.12 -2.51 |
|
490. D(C 40,C 39,C 38,C 14) -163.21 0.004579 -0.20 -163.41 |
|
491. D(C 17,C 39,C 38,C 37) 179.08 0.001309 -0.05 179.03 |
|
492. D(C 17,C 39,C 38,C 14) 8.74 0.002850 -0.13 8.62 |
|
493. D(C 40,C 39,C 17,C 18) -15.08 -0.004094 0.17 -14.91 |
|
494. D(C 40,C 39,C 17,C 16) 165.82 -0.005869 0.24 166.06 |
|
495. D(C 38,C 39,C 17,C 18) 173.41 0.000720 -0.02 173.39 |
|
496. D(C 40,C 39,C 38,C 37) 7.13 0.003038 -0.13 7.00 |
|
497. D(C 38,C 39,C 17,C 16) -5.69 -0.001055 0.05 -5.64 |
|
498. D(C 41,C 40,C 20,C 21) 6.76 0.000014 -0.00 6.76 |
|
499. D(C 41,C 40,C 20,C 19) -173.82 -0.002214 0.10 -173.72 |
|
500. D(C 39,C 40,C 20,C 21) -165.40 0.003222 -0.14 -165.53 |
|
501. D(C 39,C 40,C 20,C 19) 14.02 0.000994 -0.03 13.99 |
|
502. D(C 41,C 40,C 39,C 38) 0.51 -0.000513 0.00 0.52 |
|
503. D(C 41,C 40,C 39,C 17) -170.62 0.004495 -0.20 -170.82 |
|
504. D(C 20,C 40,C 39,C 38) 172.16 -0.005302 0.20 172.36 |
|
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000294 0.00 1.02 |
|
506. D(C 42,C 41,C 40,C 39) 163.25 -0.011051 0.46 163.71 |
|
507. D(C 42,C 41,C 40,C 20) -8.86 -0.007343 0.30 -8.56 |
|
508. D(C 36,C 41,C 40,C 39) -9.18 -0.003408 0.14 -9.03 |
|
509. D(C 36,C 41,C 40,C 20) 178.72 0.000301 -0.02 178.70 |
|
510. D(C 42,C 41,C 36,C 37) -161.95 0.009253 -0.37 -162.32 |
|
511. D(C 42,C 41,C 36,C 34) 6.84 0.004922 -0.20 6.64 |
|
512. D(C 40,C 41,C 36,C 37) 10.88 0.005695 -0.21 10.67 |
|
513. D(C 40,C 41,C 36,C 34) 179.67 0.001364 -0.04 179.63 |
|
514. D(C 30,C 42,C 41,C 36) -1.23 -0.002354 0.07 -1.16 |
|
515. D(C 22,C 42,C 41,C 40) 0.34 0.001399 -0.07 0.27 |
|
516. D(C 22,C 42,C 41,C 36) 172.21 -0.007608 0.30 172.51 |
|
517. D(C 41,C 42,C 30,C 31) -5.14 -0.005582 0.22 -4.92 |
|
518. D(C 41,C 42,C 30,C 29) 166.47 -0.012468 0.54 167.01 |
|
519. D(C 22,C 42,C 30,C 31) -178.85 -0.000886 0.01 -178.84 |
|
520. D(C 22,C 42,C 30,C 29) -7.24 -0.007772 0.34 -6.91 |
|
521. D(C 41,C 42,C 22,C 23) -170.78 0.003844 -0.18 -170.96 |
|
522. D(C 41,C 42,C 22,C 21) 8.51 0.001685 -0.07 8.44 |
|
523. D(C 30,C 42,C 22,C 23) 3.18 0.000466 -0.02 3.16 |
|
524. D(C 30,C 42,C 41,C 40) -173.10 0.006652 -0.30 -173.40 |
|
525. D(C 30,C 42,C 22,C 21) -177.53 -0.001693 0.08 -177.45 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 2 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.870241 -2.759337 3.020839 |
|
C 5.550977 -1.446184 2.858142 |
|
C 6.635652 -0.402643 3.103615 |
|
C 6.783147 0.942187 2.298372 |
|
C 8.251922 1.392855 2.578757 |
|
C 9.117687 0.432881 1.702523 |
|
C 10.309881 0.192373 0.961090 |
|
C 10.815742 -1.447433 0.622469 |
|
C 12.079438 -1.427245 -0.256655 |
|
C 13.157724 -0.807062 0.590171 |
|
C 12.662879 0.651106 0.893337 |
|
C 13.690091 1.393799 1.426047 |
|
C 14.731684 1.817629 0.442673 |
|
C 16.149766 1.580537 0.924150 |
|
C 16.298299 1.281546 2.406379 |
|
C 17.583160 1.117680 2.867931 |
|
C 17.781067 0.740611 4.186735 |
|
C 16.685353 0.427132 5.015204 |
|
C 16.931167 0.021455 6.435778 |
|
C 15.708824 -0.574159 7.209169 |
|
C 14.372415 -0.752328 6.480194 |
|
C 13.282980 -1.573592 6.967963 |
|
C 11.983514 -1.844962 6.280282 |
|
C 10.812343 -2.815576 6.489059 |
|
C 9.576290 -3.080916 5.632233 |
|
C 8.468530 -4.083141 5.564048 |
|
C 7.362928 -4.158494 4.632734 |
|
C 7.136083 -3.116962 3.775477 |
|
C 8.193177 -2.220470 3.811397 |
|
C 9.431411 -2.152134 4.643286 |
|
C 10.525033 -1.195222 4.485366 |
|
C 10.414144 -0.374346 3.382812 |
|
C 9.240366 -0.538359 2.575830 |
|
C 7.966610 -1.198763 2.804054 |
|
C 11.500580 0.470784 2.898617 |
|
C 11.445482 0.765105 1.547756 |
|
C 12.784544 0.538268 3.498849 |
|
C 13.875888 1.095920 2.766481 |
|
C 15.178895 1.028502 3.256133 |
|
C 15.348823 0.501495 4.556607 |
|
C 14.211000 -0.083988 5.265528 |
|
C 12.903353 -0.155002 4.674603 |
|
C 11.789591 -1.035749 5.177607 |
|
H 5.164876 -3.530571 2.729820 |
|
H 4.528160 -1.139052 2.640111 |
|
H 6.496211 -0.122498 4.162492 |
|
H 6.062855 1.712996 2.587063 |
|
H 6.656135 0.738176 1.232519 |
|
H 8.270204 1.008659 3.650076 |
|
H 8.575254 2.353594 2.998571 |
|
H 10.030897 -2.067058 0.186984 |
|
H 11.120306 -1.978593 1.552400 |
|
H 12.423446 -2.412409 -0.597237 |
|
H 11.893649 -0.805077 -1.131582 |
|
H 13.301325 -1.374540 1.529223 |
|
H 14.148950 -0.827086 0.113885 |
|
H 14.551522 2.851243 0.131191 |
|
H 14.599928 1.240062 -0.487216 |
|
H 16.540414 0.711046 0.375757 |
|
H 16.761742 2.440405 0.630005 |
|
H 18.435375 1.252011 2.196244 |
|
H 18.803666 0.643170 4.544209 |
|
H 17.287318 0.923512 6.957014 |
|
H 17.778592 -0.676671 6.466297 |
|
H 16.034775 -1.525223 7.642612 |
|
H 15.534042 0.110707 8.048371 |
|
H 13.450107 -2.093542 7.911483 |
|
H 10.880323 -3.454838 7.366177 |
|
H 8.443576 -4.844731 6.328340 |
|
H 6.651127 -4.978298 4.636606 |
|
H 7.805233 -1.652699 1.798342 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.093148 -5.214392 5.708558 |
|
1 C 6.0000 0 12.011 10.489827 -2.732891 5.401106 |
|
2 C 6.0000 0 12.011 12.539565 -0.760886 5.864982 |
|
3 C 6.0000 0 12.011 12.818291 1.780476 4.343293 |
|
4 C 6.0000 0 12.011 15.593873 2.632114 4.873144 |
|
5 C 6.0000 0 12.011 17.229932 0.818026 3.217302 |
|
6 C 6.0000 0 12.011 19.482851 0.363532 1.816196 |
|
7 C 6.0000 0 12.011 20.438789 -2.735252 1.176296 |
|
8 C 6.0000 0 12.011 22.826830 -2.697103 -0.485008 |
|
9 C 6.0000 0 12.011 24.864494 -1.525126 1.115262 |
|
10 C 6.0000 0 12.011 23.929373 1.230412 1.688163 |
|
11 C 6.0000 0 12.011 25.870523 2.633898 2.694838 |
|
12 C 6.0000 0 12.011 27.838848 3.434822 0.836530 |
|
13 C 6.0000 0 12.011 30.518635 2.986782 1.746390 |
|
14 C 6.0000 0 12.011 30.799322 2.421772 4.547398 |
|
15 C 6.0000 0 12.011 33.227356 2.112108 5.419604 |
|
16 C 6.0000 0 12.011 33.601347 1.399552 7.911783 |
|
17 C 6.0000 0 12.011 31.530748 0.807162 9.477362 |
|
18 C 6.0000 0 12.011 31.995269 0.040544 12.161858 |
|
19 C 6.0000 0 12.011 29.685376 -1.085003 13.623355 |
|
20 C 6.0000 0 12.011 27.159929 -1.421695 12.245792 |
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21 C 6.0000 0 12.011 25.101195 -2.973657 13.167541 |
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22 C 6.0000 0 12.011 22.645559 -3.486473 11.868013 |
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23 C 6.0000 0 12.011 20.432368 -5.320667 12.262545 |
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24 C 6.0000 0 12.011 18.096566 -5.822087 10.643379 |
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25 C 6.0000 0 12.011 16.003202 -7.716018 10.514527 |
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26 C 6.0000 0 12.011 13.913918 -7.858414 8.754598 |
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27 C 6.0000 0 12.011 13.485242 -5.890204 7.134617 |
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28 C 6.0000 0 12.011 15.482861 -4.196081 7.202497 |
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29 C 6.0000 0 12.011 17.822783 -4.066944 8.774540 |
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30 C 6.0000 0 12.011 19.889431 -2.258643 8.476113 |
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31 C 6.0000 0 12.011 19.679880 -0.707411 6.392587 |
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32 C 6.0000 0 12.011 17.461761 -1.017352 4.867613 |
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33 C 6.0000 0 12.011 15.054711 -2.265334 5.298894 |
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34 C 6.0000 0 12.011 21.732946 0.889654 5.477591 |
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35 C 6.0000 0 12.011 21.628827 1.445838 2.924834 |
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36 C 6.0000 0 12.011 24.159287 1.017179 6.611866 |
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37 C 6.0000 0 12.011 26.221629 2.070988 5.227892 |
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38 C 6.0000 0 12.011 28.683954 1.943587 6.153199 |
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39 C 6.0000 0 12.011 29.005073 0.947688 8.610740 |
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40 C 6.0000 0 12.011 26.854898 -0.158714 9.950406 |
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41 C 6.0000 0 12.011 24.383804 -0.292912 8.833719 |
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42 C 6.0000 0 12.011 22.279098 -1.957282 9.784260 |
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43 H 1.0000 0 1.008 9.760202 -6.671813 5.158613 |
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44 H 1.0000 0 1.008 8.556982 -2.152496 4.989088 |
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45 H 1.0000 0 1.008 12.276060 -0.231487 7.865971 |
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46 H 1.0000 0 1.008 11.457135 3.237093 4.888841 |
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47 H 1.0000 0 1.008 12.578271 1.394950 2.329123 |
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48 H 1.0000 0 1.008 15.628421 1.906089 6.897644 |
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49 H 1.0000 0 1.008 16.204882 4.447648 5.666479 |
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50 H 1.0000 0 1.008 18.955649 -3.906174 0.353349 |
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51 H 1.0000 0 1.008 21.014334 -3.738998 2.933611 |
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52 H 1.0000 0 1.008 23.476911 -4.558793 -1.128615 |
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53 H 1.0000 0 1.008 22.475739 -1.521375 -2.138380 |
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54 H 1.0000 0 1.008 25.135862 -2.597504 2.889813 |
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55 H 1.0000 0 1.008 26.737640 -1.562966 0.215212 |
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56 H 1.0000 0 1.008 27.498391 5.388069 0.247915 |
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57 H 1.0000 0 1.008 27.589866 2.343378 -0.920705 |
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58 H 1.0000 0 1.008 31.256852 1.343681 0.710077 |
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59 H 1.0000 0 1.008 31.675102 4.611698 1.190538 |
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60 H 1.0000 0 1.008 34.837810 2.365958 4.150300 |
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61 H 1.0000 0 1.008 35.533779 1.215414 8.587311 |
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62 H 1.0000 0 1.008 32.668297 1.745184 13.146852 |
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63 H 1.0000 0 1.008 33.596669 -1.278723 12.219531 |
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64 H 1.0000 0 1.008 30.301334 -2.882254 14.442444 |
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65 H 1.0000 0 1.008 29.355084 0.209207 15.209217 |
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66 H 1.0000 0 1.008 25.417018 -3.956222 14.950535 |
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67 H 1.0000 0 1.008 20.560831 -6.528698 13.920058 |
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68 H 1.0000 0 1.008 15.956046 -9.155214 11.958830 |
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69 H 1.0000 0 1.008 12.568809 -9.407620 8.761916 |
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70 H 1.0000 0 1.008 14.749752 -3.123149 3.398374 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:09.225 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.63328269880381 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -107.7465549 -0.107747E+03 0.328E-01 0.50 0.0 T |
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2 -107.7009518 0.456031E-01 0.700E-01 0.50 1.0 T |
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3 -107.7518645 -0.509126E-01 0.165E-01 0.51 1.0 T |
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4 -107.7471212 0.474327E-02 0.214E-01 0.51 1.0 T |
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5 -107.7514994 -0.437825E-02 0.102E-01 0.50 1.0 T |
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6 -107.7520894 -0.589982E-03 0.330E-02 0.51 1.0 T |
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7 -107.7522038 -0.114420E-03 0.995E-03 0.51 1.2 T |
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8 -107.7522104 -0.657194E-05 0.365E-03 0.51 3.3 T |
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9 -107.7522109 -0.528889E-06 0.200E-03 0.51 5.9 T |
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10 -107.7522112 -0.238097E-06 0.659E-04 0.51 18.0 T |
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11 -107.7522112 -0.266933E-07 0.331E-04 0.51 35.9 T |
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|
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*** convergence criteria satisfied after 11 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6686036 -18.1936 |
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... ... ... ... |
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94 2.0000 -0.3822551 -10.4017 |
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95 2.0000 -0.3697961 -10.0627 |
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96 2.0000 -0.3651054 -9.9350 |
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97 2.0000 -0.3557334 -9.6800 |
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98 2.0000 -0.3336462 -9.0790 |
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99 2.0000 -0.3172060 -8.6316 |
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100 1.9999 -0.3154613 -8.5841 (HOMO) |
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101 0.0001 -0.2966341 -8.0718 (LUMO) |
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102 -0.2818065 -7.6683 |
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103 -0.2616638 -7.1202 |
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104 -0.2445807 -6.6554 |
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105 -0.2387325 -6.4962 |
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... ... ... |
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200 0.7384362 20.0939 |
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------------------------------------------------------------- |
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HL-Gap 0.0188272 Eh 0.5123 eV |
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Fermi-level -0.3059774 Eh -8.3261 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.172 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.372%) |
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Dispersion ... 0 min, 0.002 sec ( 0.872%) |
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classical contributions ... 0 min, 0.000 sec ( 0.226%) |
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integral evaluation ... 0 min, 0.021 sec ( 12.342%) |
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iterations ... 0 min, 0.073 sec ( 42.269%) |
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molecular gradient ... 0 min, 0.075 sec ( 43.433%) |
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printout ... 0 min, 0.001 sec ( 0.477%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -105.959979255617 Eh :: |
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:: gradient norm 0.261230923452 Eh/a0 :: |
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:: HOMO-LUMO gap 0.512314842147 eV :: |
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::.................................................:: |
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:: SCC energy -107.752211211766 Eh :: |
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:: -> isotropic ES 0.006776525101 Eh :: |
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:: -> anisotropic ES 0.013911143357 Eh :: |
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:: -> anisotropic XC 0.056132286914 Eh :: |
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:: -> dispersion -0.115554410129 Eh :: |
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:: repulsion energy 1.790183337015 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -105.959979255617 Eh | |
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| GRADIENT NORM 0.261230923452 Eh/α | |
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| HOMO-LUMO GAP 0.512314842147 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:09.428 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.204 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.203 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.172 sec |
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* ratio c/w: 0.996 speedup |
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|
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -105.959979255620 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -105.959979256 Eh |
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Current gradient norm .... 0.261230923 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.808867490 |
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Lowest eigenvalues of augmented Hessian: |
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-0.256085715 0.007875236 0.009713353 0.012001019 0.012459038 |
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Length of the computed step .... 0.726931147 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.256086 |
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iter: 1 x= -0.441892 g= 2.359602 f(x)= 0.438429 |
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iter: 2 x= -0.662496 g= 0.811203 f(x)= 0.178954 |
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iter: 3 x= -0.847562 g= 0.337757 f(x)= 0.062507 |
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iter: 4 x= -0.927242 g= 0.191502 f(x)= 0.015259 |
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iter: 5 x= -0.937156 g= 0.154755 f(x)= 0.001534 |
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iter: 6 x= -0.937285 g= 0.150870 f(x)= 0.000019 |
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iter: 7 x= -0.937285 g= 0.150820 f(x)= 0.000000 |
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iter: 8 x= -0.937285 g= 0.150820 f(x)= 0.000000 |
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The output lambda is .... -0.937285 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.1041683258 RMS(Int)= 0.2744346423 |
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Iter 1: RMS(Cart)= 0.0019058129 RMS(Int)= 0.0004930018 |
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Iter 2: RMS(Cart)= 0.0000580535 RMS(Int)= 0.0000127185 |
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Iter 3: RMS(Cart)= 0.0000023720 RMS(Int)= 0.0000007178 |
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Iter 4: RMS(Cart)= 0.0000000841 RMS(Int)= 0.0000000256 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.1258160979 0.0000050000 NO |
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RMS gradient 0.0161080106 0.0001000000 NO |
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MAX gradient 0.1382016070 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0862880875 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0457 Max(Angles) 2.21 |
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Max(Dihed) 2.19 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3612 0.004808 -0.0024 1.3587 |
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2. B(C 2,C 1) 1.5250 0.004181 -0.0016 1.5235 |
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3. B(C 3,C 2) 1.5744 -0.023900 0.0065 1.5809 |
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4. B(C 4,C 3) 1.5617 -0.000506 0.0007 1.5625 |
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5. B(C 5,C 4) 1.5617 0.021934 -0.0114 1.5503 |
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6. B(C 6,C 5) 1.4244 0.018686 -0.0084 1.4160 |
|
7. B(C 7,C 6) 1.7491 0.055439 -0.0292 1.7199 |
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8. B(C 8,C 7) 1.5395 -0.001354 0.0002 1.5397 |
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9. B(C 9,C 8) 1.5048 -0.015328 0.0056 1.5104 |
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10. B(C 10,C 9) 1.5694 0.028880 -0.0143 1.5551 |
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11. B(C 11,C 10) 1.3750 -0.061872 0.0219 1.3969 |
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12. B(C 12,C 11) 1.4938 0.000877 -0.0007 1.4931 |
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13. B(C 13,C 12) 1.5162 -0.018029 0.0070 1.5232 |
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14. B(C 14,C 13) 1.5194 0.003422 -0.0021 1.5172 |
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15. B(C 15,C 14) 1.3750 -0.002443 0.0011 1.3762 |
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16. B(C 16,C 15) 1.3859 -0.003654 0.0013 1.3872 |
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17. B(C 17,C 16) 1.4090 0.030342 -0.0120 1.3970 |
|
18. B(C 18,C 17) 1.4977 -0.003848 0.0017 1.4994 |
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19. B(C 19,C 18) 1.5643 0.017306 -0.0074 1.5569 |
|
20. B(C 20,C 19) 1.5327 0.026104 -0.0111 1.5215 |
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21. B(C 21,C 20) 1.4489 0.068566 -0.0296 1.4193 |
|
22. B(C 22,C 21) 1.4950 0.060622 -0.0268 1.4682 |
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23. B(C 23,C 22) 1.5354 0.080492 -0.0387 1.4967 |
|
24. B(C 24,C 23) 1.5272 0.073749 -0.0349 1.4923 |
|
25. B(C 25,C 24) 1.4954 0.049037 -0.0225 1.4729 |
|
26. B(C 26,C 25) 1.4475 0.056709 -0.0249 1.4227 |
|
27. B(C 27,C 26) 1.3679 -0.050152 0.0177 1.3856 |
|
28. B(C 27,C 0) 1.5165 0.021421 -0.0104 1.5060 |
|
29. B(C 28,C 27) 1.3865 0.015698 -0.0061 1.3804 |
|
30. B(C 29,C 28) 1.4933 0.061995 -0.0284 1.4649 |
|
31. B(C 29,C 24) 1.3644 -0.054430 0.0199 1.3843 |
|
32. B(C 30,C 29) 1.4617 0.029111 -0.0142 1.4476 |
|
33. B(C 31,C 30) 1.3790 -0.037284 0.0147 1.3937 |
|
34. B(C 32,C 31) 1.4338 0.040524 -0.0185 1.4154 |
|
35. B(C 32,C 5) 1.3119 -0.138202 0.0457 1.3575 |
|
36. B(C 33,C 32) 1.4528 -0.001201 0.0008 1.4536 |
|
37. B(C 33,C 28) 1.4526 -0.022938 0.0093 1.4618 |
|
38. B(C 33,C 2) 1.5796 0.020939 -0.0102 1.5693 |
|
39. B(C 34,C 31) 1.4591 0.006641 -0.0043 1.4548 |
|
40. B(C 35,C 34) 1.3836 -0.044740 0.0143 1.3980 |
|
41. B(C 35,C 10) 1.3868 -0.022843 0.0090 1.3959 |
|
42. B(C 35,C 6) 1.4006 -0.047078 0.0184 1.4191 |
|
43. B(C 36,C 34) 1.4189 -0.003369 0.0001 1.4190 |
|
44. B(C 37,C 36) 1.4277 -0.004313 0.0004 1.4281 |
|
45. B(C 37,C 11) 1.3856 -0.025349 0.0085 1.3941 |
|
46. B(C 38,C 37) 1.3936 -0.032343 0.0125 1.4061 |
|
47. B(C 38,C 14) 1.4280 0.018982 -0.0080 1.4200 |
|
48. B(C 39,C 38) 1.4135 -0.014316 0.0049 1.4183 |
|
49. B(C 39,C 17) 1.4150 0.008400 -0.0034 1.4116 |
|
50. B(C 40,C 39) 1.4629 0.016104 -0.0074 1.4554 |
|
51. B(C 40,C 20) 1.3958 -0.020906 0.0084 1.4041 |
|
52. B(C 41,C 40) 1.4367 0.019799 -0.0092 1.4276 |
|
53. B(C 41,C 36) 1.3701 -0.046948 0.0170 1.3871 |
|
54. B(C 42,C 41) 1.5064 0.044386 -0.0207 1.4857 |
|
55. B(C 42,C 30) 1.4504 0.041167 -0.0185 1.4319 |
|
56. B(C 42,C 22) 1.3814 -0.038930 0.0149 1.3963 |
|
57. B(H 43,C 0) 1.0849 0.005040 -0.0019 1.0830 |
|
58. B(H 44,C 1) 1.0900 0.007605 -0.0031 1.0868 |
|
59. B(H 45,C 2) 1.1042 0.002280 -0.0010 1.1032 |
|
60. B(H 46,C 3) 1.0938 0.003138 -0.0014 1.0923 |
|
61. B(H 47,C 3) 1.0926 0.000472 -0.0002 1.0924 |
|
62. B(H 48,C 4) 1.1383 0.010292 -0.0048 1.1334 |
|
63. B(H 49,C 4) 1.0972 0.003109 -0.0014 1.0958 |
|
64. B(H 50,C 7) 1.0907 0.001311 -0.0005 1.0902 |
|
65. B(H 51,C 7) 1.1134 0.012480 -0.0055 1.1079 |
|
66. B(H 52,C 8) 1.0977 0.002834 -0.0014 1.0963 |
|
67. B(H 53,C 8) 1.0895 -0.001053 0.0004 1.0900 |
|
68. B(H 54,C 9) 1.1066 0.008034 -0.0034 1.1032 |
|
69. B(H 55,C 9) 1.0999 0.004607 -0.0019 1.0980 |
|
70. B(H 56,C 12) 1.0945 0.000384 -0.0002 1.0943 |
|
71. B(H 57,C 12) 1.1026 0.003285 -0.0014 1.1011 |
|
72. B(H 58,C 13) 1.0997 0.002341 -0.0011 1.0987 |
|
73. B(H 59,C 13) 1.0956 0.001931 -0.0009 1.0948 |
|
74. B(H 60,C 15) 1.0934 0.008644 -0.0037 1.0897 |
|
75. B(H 61,C 16) 1.0877 0.004993 -0.0020 1.0856 |
|
76. B(H 62,C 18) 1.1010 0.003216 -0.0014 1.0997 |
|
77. B(H 63,C 18) 1.0984 0.002991 -0.0013 1.0971 |
|
78. B(H 64,C 19) 1.0948 0.001643 -0.0007 1.0942 |
|
79. B(H 65,C 19) 1.0972 0.001240 -0.0004 1.0968 |
|
80. B(H 66,C 21) 1.0902 0.004326 -0.0017 1.0885 |
|
81. B(H 67,C 23) 1.0875 0.002145 -0.0008 1.0867 |
|
82. B(H 68,C 25) 1.0793 -0.002957 0.0013 1.0805 |
|
83. B(H 69,C 26) 1.0857 0.002867 -0.0014 1.0843 |
|
84. B(H 70,C 33) 1.1151 0.004434 -0.0020 1.1131 |
|
85. A(C 1,C 0,C 27) 118.87 -0.016448 0.70 119.57 |
|
86. A(C 27,C 0,H 43) 120.57 0.013861 -0.62 119.95 |
|
87. A(C 1,C 0,H 43) 120.08 0.002682 -0.09 120.00 |
|
88. A(C 0,C 1,C 2) 118.30 -0.013206 0.62 118.91 |
|
89. A(C 0,C 1,H 44) 121.05 0.005646 -0.26 120.79 |
|
90. A(C 2,C 1,H 44) 120.45 0.007846 -0.37 120.08 |
|
91. A(C 33,C 2,H 45) 114.59 0.001355 -0.03 114.56 |
|
92. A(C 3,C 2,C 33) 104.75 -0.021338 0.85 105.60 |
|
93. A(C 1,C 2,H 45) 103.78 -0.004045 0.18 103.96 |
|
94. A(C 1,C 2,C 33) 102.94 0.021266 -0.91 102.03 |
|
95. A(C 1,C 2,C 3) 124.67 -0.003270 0.18 124.85 |
|
96. A(C 3,C 2,H 45) 106.59 0.006785 -0.29 106.30 |
|
97. A(C 2,C 3,C 4) 104.05 -0.011627 0.49 104.54 |
|
98. A(C 4,C 3,H 46) 111.63 0.004432 -0.22 111.41 |
|
99. A(C 2,C 3,H 47) 109.18 -0.002069 0.05 109.23 |
|
100. A(C 4,C 3,H 47) 109.78 0.000676 0.05 109.82 |
|
101. A(C 2,C 3,H 46) 113.91 0.010471 -0.45 113.46 |
|
102. A(H 46,C 3,H 47) 108.21 -0.002253 0.10 108.31 |
|
103. A(C 3,C 4,H 48) 94.97 0.011482 -0.38 94.59 |
|
104. A(C 3,C 4,H 49) 126.76 -0.005675 0.13 126.90 |
|
105. A(C 5,C 4,H 48) 108.16 0.005524 -0.36 107.80 |
|
106. A(C 3,C 4,C 5) 104.08 0.000832 -0.00 104.07 |
|
107. A(H 48,C 4,H 49) 86.03 -0.015770 0.85 86.87 |
|
108. A(C 5,C 4,H 49) 126.13 0.005121 -0.21 125.92 |
|
109. A(C 4,C 5,C 6) 149.30 -0.004266 -0.03 149.27 |
|
110. A(C 4,C 5,C 32) 97.67 0.005249 -0.14 97.52 |
|
111. A(C 6,C 5,C 32) 98.24 -0.005782 0.40 98.63 |
|
112. A(C 7,C 6,C 35) 103.29 -0.003875 0.30 103.60 |
|
113. A(C 5,C 6,C 35) 113.05 0.008351 -0.27 112.78 |
|
114. A(C 5,C 6,C 7) 120.07 0.006810 -0.44 119.63 |
|
115. A(C 6,C 7,H 51) 111.39 0.003148 -0.16 111.23 |
|
116. A(C 8,C 7,H 50) 111.72 -0.002658 0.10 111.82 |
|
117. A(C 6,C 7,H 50) 113.69 0.007948 -0.40 113.29 |
|
118. A(C 6,C 7,C 8) 109.61 -0.002601 0.08 109.70 |
|
119. A(H 50,C 7,H 51) 105.03 -0.003242 0.18 105.21 |
|
120. A(C 8,C 7,H 51) 104.99 -0.003398 0.26 105.25 |
|
121. A(C 7,C 8,C 9) 105.80 0.001581 -0.05 105.75 |
|
122. A(C 9,C 8,H 52) 108.66 -0.005791 0.31 108.96 |
|
123. A(C 7,C 8,H 52) 115.00 0.010331 -0.55 114.45 |
|
124. A(C 9,C 8,H 53) 109.80 -0.000814 0.02 109.82 |
|
125. A(H 52,C 8,H 53) 108.47 0.000333 -0.01 108.46 |
|
126. A(C 7,C 8,H 53) 109.03 -0.005945 0.29 109.32 |
|
127. A(C 8,C 9,H 55) 113.24 -0.005972 0.32 113.56 |
|
128. A(C 10,C 9,H 55) 112.63 0.007509 -0.30 112.32 |
|
129. A(C 8,C 9,C 10) 105.41 -0.017181 0.79 106.20 |
|
130. A(C 10,C 9,H 54) 110.70 0.011543 -0.63 110.07 |
|
131. A(C 8,C 9,H 54) 111.05 0.012648 -0.62 110.43 |
|
132. A(H 54,C 9,H 55) 103.96 -0.006869 0.36 104.31 |
|
133. A(C 11,C 10,C 35) 115.38 0.010485 -0.49 114.89 |
|
134. A(C 9,C 10,C 35) 116.38 0.013599 -0.62 115.76 |
|
135. A(C 9,C 10,C 11) 109.95 -0.021014 1.00 110.94 |
|
136. A(C 10,C 11,C 37) 111.03 -0.003646 0.29 111.32 |
|
137. A(C 12,C 11,C 37) 127.18 0.016926 -0.80 126.37 |
|
138. A(C 10,C 11,C 12) 114.78 -0.015202 0.64 115.42 |
|
139. A(H 56,C 12,H 57) 103.59 -0.001871 0.12 103.71 |
|
140. A(C 13,C 12,H 57) 107.32 -0.004165 0.22 107.54 |
|
141. A(C 11,C 12,C 13) 113.50 -0.003380 0.20 113.70 |
|
142. A(C 11,C 12,H 57) 108.86 0.004862 -0.25 108.61 |
|
143. A(C 13,C 12,H 56) 113.08 0.002635 -0.17 112.91 |
|
144. A(C 11,C 12,H 56) 109.91 0.002061 -0.12 109.79 |
|
145. A(C 12,C 13,C 14) 115.59 -0.006146 0.24 115.83 |
|
146. A(H 58,C 13,H 59) 106.75 0.000150 -0.01 106.74 |
|
147. A(C 12,C 13,H 59) 108.33 -0.003444 0.19 108.52 |
|
148. A(C 14,C 13,H 59) 111.21 0.007766 -0.38 110.83 |
|
149. A(C 14,C 13,H 58) 107.23 0.002665 -0.11 107.11 |
|
150. A(C 12,C 13,H 58) 107.31 -0.000756 0.06 107.37 |
|
151. A(C 13,C 14,C 15) 116.25 -0.004849 0.24 116.49 |
|
152. A(C 15,C 14,C 38) 120.77 0.008750 -0.38 120.39 |
|
153. A(C 13,C 14,C 38) 122.60 -0.004113 0.15 122.75 |
|
154. A(C 14,C 15,C 16) 119.03 -0.007534 0.34 119.38 |
|
155. A(C 16,C 15,H 60) 120.45 0.003504 -0.16 120.28 |
|
156. A(C 14,C 15,H 60) 120.50 0.004010 -0.18 120.31 |
|
157. A(C 15,C 16,H 61) 118.13 -0.003894 0.20 118.33 |
|
158. A(C 17,C 16,H 61) 121.20 0.007131 -0.33 120.87 |
|
159. A(C 15,C 16,C 17) 120.60 -0.003353 0.13 120.73 |
|
160. A(C 18,C 17,C 39) 118.47 -0.014008 0.66 119.13 |
|
161. A(C 16,C 17,C 39) 122.16 0.007212 -0.37 121.79 |
|
162. A(C 16,C 17,C 18) 119.36 0.006816 -0.30 119.07 |
|
163. A(C 19,C 18,H 62) 109.31 0.003527 -0.17 109.14 |
|
164. A(C 19,C 18,H 63) 110.31 0.001973 -0.09 110.23 |
|
165. A(H 62,C 18,H 63) 104.95 -0.001911 0.10 105.05 |
|
166. A(C 17,C 18,H 63) 108.97 -0.000476 0.02 108.99 |
|
167. A(C 17,C 18,H 62) 106.27 -0.000571 0.03 106.30 |
|
168. A(C 17,C 18,C 19) 116.35 -0.002587 0.12 116.46 |
|
169. A(C 20,C 19,H 65) 107.30 -0.001097 0.04 107.34 |
|
170. A(C 20,C 19,H 64) 110.30 0.000493 -0.04 110.26 |
|
171. A(C 18,C 19,C 20) 119.37 0.011418 -0.56 118.81 |
|
172. A(C 18,C 19,H 64) 107.09 -0.008395 0.43 107.52 |
|
173. A(H 64,C 19,H 65) 106.67 0.002084 -0.10 106.57 |
|
174. A(C 18,C 19,H 65) 105.36 -0.005293 0.28 105.65 |
|
175. A(C 19,C 20,C 21) 124.15 0.029283 -1.39 122.76 |
|
176. A(C 21,C 20,C 40) 118.52 -0.015133 0.69 119.21 |
|
177. A(C 19,C 20,C 40) 117.33 -0.014168 0.70 118.03 |
|
178. A(C 20,C 21,C 22) 126.98 0.013304 -0.70 126.29 |
|
179. A(C 22,C 21,H 66) 116.41 -0.007198 0.37 116.78 |
|
180. A(C 20,C 21,H 66) 116.51 -0.006360 0.34 116.86 |
|
181. A(C 21,C 22,C 23) 135.66 0.043068 -2.17 133.49 |
|
182. A(C 23,C 22,C 42) 111.83 -0.028411 1.41 113.23 |
|
183. A(C 21,C 22,C 42) 112.51 -0.014690 0.76 113.27 |
|
184. A(C 22,C 23,C 24) 130.61 0.021143 -1.05 129.56 |
|
185. A(C 24,C 23,H 67) 113.64 -0.013110 0.66 114.30 |
|
186. A(C 22,C 23,H 67) 115.70 -0.008237 0.40 116.10 |
|
187. A(C 23,C 24,C 29) 111.98 -0.015163 0.86 112.85 |
|
188. A(C 23,C 24,C 25) 137.87 0.039523 -2.04 135.82 |
|
189. A(C 25,C 24,C 29) 110.15 -0.024367 1.18 111.33 |
|
190. A(C 24,C 25,C 26) 129.05 0.021004 -1.02 128.03 |
|
191. A(C 26,C 25,H 68) 113.65 -0.013058 0.66 114.31 |
|
192. A(C 24,C 25,H 68) 117.24 -0.007827 0.35 117.60 |
|
193. A(C 25,C 26,C 27) 119.36 -0.004010 0.20 119.56 |
|
194. A(C 27,C 26,H 69) 117.93 -0.010791 0.50 118.43 |
|
195. A(C 25,C 26,H 69) 122.53 0.014554 -0.69 121.84 |
|
196. A(C 26,C 27,C 28) 110.47 -0.021590 1.05 111.52 |
|
197. A(C 0,C 27,C 28) 119.79 0.026610 -1.24 118.55 |
|
198. A(C 0,C 27,C 26) 129.04 -0.005145 0.19 129.22 |
|
199. A(C 29,C 28,C 33) 118.91 -0.012314 0.56 119.48 |
|
200. A(C 27,C 28,C 33) 108.54 -0.017936 0.94 109.48 |
|
201. A(C 27,C 28,C 29) 132.55 0.030236 -1.50 131.04 |
|
202. A(C 28,C 29,C 30) 126.17 0.016082 -0.79 125.38 |
|
203. A(C 24,C 29,C 30) 116.39 -0.013911 0.65 117.04 |
|
204. A(C 24,C 29,C 28) 117.43 -0.002252 0.14 117.57 |
|
205. A(C 31,C 30,C 42) 112.72 -0.024209 1.20 113.92 |
|
206. A(C 29,C 30,C 42) 132.28 0.044065 -2.21 130.06 |
|
207. A(C 29,C 30,C 31) 114.58 -0.020254 1.03 115.61 |
|
208. A(C 32,C 31,C 34) 119.28 -0.001936 0.19 119.46 |
|
209. A(C 30,C 31,C 34) 123.38 0.000511 -0.20 123.19 |
|
210. A(C 30,C 31,C 32) 116.60 0.002012 -0.02 116.58 |
|
211. A(C 31,C 32,C 33) 132.95 0.024149 -1.35 131.59 |
|
212. A(C 5,C 32,C 33) 111.05 -0.017998 1.05 112.10 |
|
213. A(C 5,C 32,C 31) 111.50 -0.004493 0.22 111.72 |
|
214. A(C 28,C 33,C 32) 106.97 -0.011976 0.69 107.67 |
|
215. A(C 2,C 33,C 32) 122.65 0.021307 -1.01 121.63 |
|
216. A(C 2,C 33,C 28) 110.76 -0.007018 0.16 110.92 |
|
217. A(C 32,C 33,H 70) 99.80 -0.010838 0.53 100.33 |
|
218. A(C 28,C 33,H 70) 111.20 0.005437 -0.22 110.98 |
|
219. A(C 2,C 33,H 70) 104.73 0.003669 -0.16 104.57 |
|
220. A(C 35,C 34,C 36) 116.03 -0.011694 0.55 116.58 |
|
221. A(C 31,C 34,C 36) 124.12 0.031922 -1.40 122.72 |
|
222. A(C 31,C 34,C 35) 114.68 -0.021856 0.95 115.62 |
|
223. A(C 10,C 35,C 34) 114.10 0.001775 0.02 114.12 |
|
224. A(C 6,C 35,C 34) 110.75 0.000770 -0.17 110.58 |
|
225. A(C 6,C 35,C 10) 118.72 -0.002674 0.17 118.88 |
|
226. A(C 37,C 36,C 41) 124.86 0.013619 -0.64 124.22 |
|
227. A(C 34,C 36,C 41) 114.67 -0.014549 0.72 115.39 |
|
228. A(C 34,C 36,C 37) 119.56 0.000366 -0.04 119.51 |
|
229. A(C 36,C 37,C 38) 121.04 0.017044 -0.76 120.28 |
|
230. A(C 11,C 37,C 38) 118.40 -0.007702 0.39 118.79 |
|
231. A(C 11,C 37,C 36) 118.54 -0.009940 0.40 118.94 |
|
232. A(C 37,C 38,C 39) 116.98 -0.010318 0.47 117.45 |
|
233. A(C 14,C 38,C 39) 121.29 0.005165 -0.26 121.03 |
|
234. A(C 14,C 38,C 37) 121.02 0.004885 -0.20 120.82 |
|
235. A(C 38,C 39,C 40) 120.11 -0.006660 0.27 120.38 |
|
236. A(C 17,C 39,C 40) 123.82 0.016970 -0.80 123.02 |
|
237. A(C 17,C 39,C 38) 115.55 -0.010682 0.55 116.10 |
|
238. A(C 39,C 40,C 41) 121.90 0.006871 -0.35 121.55 |
|
239. A(C 20,C 40,C 41) 116.07 -0.008625 0.42 116.50 |
|
240. A(C 20,C 40,C 39) 121.56 0.001367 -0.06 121.51 |
|
241. A(C 40,C 41,C 42) 124.37 0.026959 -1.27 123.09 |
|
242. A(C 36,C 41,C 42) 121.22 -0.005935 0.25 121.47 |
|
243. A(C 36,C 41,C 40) 114.01 -0.021643 1.05 115.06 |
|
244. A(C 30,C 42,C 41) 123.33 0.011284 -0.53 122.81 |
|
245. A(C 22,C 42,C 41) 120.35 -0.002866 0.15 120.50 |
|
246. A(C 22,C 42,C 30) 116.04 -0.008778 0.40 116.43 |
|
247. D(C 2,C 1,C 0,C 27) 15.98 -0.000467 -0.04 15.94 |
|
248. D(H 44,C 1,C 0,C 27) -158.97 -0.004544 0.19 -158.78 |
|
249. D(H 44,C 1,C 0,H 43) 13.09 -0.002673 0.08 13.17 |
|
250. D(C 2,C 1,C 0,H 43) -171.96 0.001404 -0.14 -172.10 |
|
251. D(C 3,C 2,C 1,H 44) -39.97 -0.011074 0.50 -39.47 |
|
252. D(C 33,C 2,C 1,C 0) 26.59 -0.003035 0.27 26.86 |
|
253. D(C 33,C 2,C 1,H 44) -158.43 0.000910 0.05 -158.38 |
|
254. D(H 45,C 2,C 1,H 44) 81.84 -0.007749 0.39 82.23 |
|
255. D(H 45,C 2,C 1,C 0) -93.14 -0.011694 0.61 -92.53 |
|
256. D(C 3,C 2,C 1,C 0) 145.05 -0.015019 0.72 145.77 |
|
257. D(H 46,C 3,C 2,C 33) -165.78 0.005654 -0.29 -166.07 |
|
258. D(C 4,C 3,C 2,C 33) -44.00 0.009211 -0.48 -44.49 |
|
259. D(C 4,C 3,C 2,C 1) -161.62 0.001550 -0.12 -161.74 |
|
260. D(H 47,C 3,C 2,C 33) 73.15 0.003002 -0.15 72.99 |
|
261. D(H 46,C 3,C 2,C 1) 76.60 -0.002007 0.07 76.68 |
|
262. D(H 47,C 3,C 2,H 45) -165.02 -0.003047 0.10 -164.91 |
|
263. D(C 4,C 3,C 2,H 45) 77.83 0.003162 -0.23 77.61 |
|
264. D(H 47,C 3,C 2,C 1) -44.47 -0.004659 0.21 -44.26 |
|
265. D(H 46,C 3,C 2,H 45) -43.94 -0.000395 -0.03 -43.97 |
|
266. D(H 48,C 4,C 3,C 2) -35.25 -0.014879 0.72 -34.53 |
|
267. D(C 5,C 4,C 3,C 2) 74.89 -0.005506 0.23 75.12 |
|
268. D(H 48,C 4,C 3,H 47) -151.99 -0.006648 0.39 -151.60 |
|
269. D(H 49,C 4,C 3,C 2) -124.00 -0.003321 -0.06 -124.06 |
|
270. D(H 49,C 4,C 3,H 46) -0.72 0.004432 -0.41 -1.14 |
|
271. D(H 49,C 4,C 3,H 47) 119.26 0.004911 -0.39 118.87 |
|
272. D(C 5,C 4,C 3,H 46) -161.83 0.002247 -0.13 -161.96 |
|
273. D(C 5,C 4,C 3,H 47) -41.84 0.002726 -0.11 -41.95 |
|
274. D(H 48,C 4,C 3,H 46) 88.02 -0.007126 0.37 88.39 |
|
275. D(C 6,C 5,C 4,H 48) -108.19 -0.012836 0.57 -107.62 |
|
276. D(C 6,C 5,C 4,H 49) -9.62 -0.026952 1.31 -8.31 |
|
277. D(C 6,C 5,C 4,C 3) 151.65 -0.027492 1.11 152.76 |
|
278. D(C 32,C 5,C 4,H 48) 12.46 -0.020213 1.15 13.61 |
|
279. D(C 32,C 5,C 4,H 49) 111.04 -0.034329 1.88 112.92 |
|
280. D(C 32,C 5,C 4,C 3) -87.70 -0.034869 1.69 -86.01 |
|
281. D(C 35,C 6,C 5,C 4) 37.33 -0.043430 2.19 39.51 |
|
282. D(C 35,C 6,C 5,C 32) -83.19 -0.038631 1.74 -81.45 |
|
283. D(C 7,C 6,C 5,C 4) 159.69 -0.035132 1.98 161.67 |
|
284. D(C 7,C 6,C 5,C 32) 39.17 -0.030333 1.54 40.70 |
|
285. D(H 51,C 7,C 6,C 35) 59.47 0.001854 -0.00 59.46 |
|
286. D(H 50,C 7,C 6,C 5) 50.89 -0.007567 0.25 51.14 |
|
287. D(C 8,C 7,C 6,C 35) -56.28 0.005746 -0.27 -56.56 |
|
288. D(C 8,C 7,C 6,C 5) 176.72 -0.007164 0.14 176.86 |
|
289. D(H 51,C 7,C 6,C 5) -67.53 -0.011056 0.41 -67.12 |
|
290. D(H 50,C 7,C 6,C 35) 177.89 0.005343 -0.17 177.72 |
|
291. D(H 53,C 8,C 7,H 51) -172.53 -0.001399 0.07 -172.46 |
|
292. D(H 53,C 8,C 7,H 50) 74.17 0.005497 -0.32 73.84 |
|
293. D(H 52,C 8,C 7,H 51) 65.43 -0.004500 0.24 65.66 |
|
294. D(H 52,C 8,C 7,C 6) -174.83 -0.004036 0.23 -174.59 |
|
295. D(H 52,C 8,C 7,H 50) -47.88 0.002396 -0.16 -48.04 |
|
296. D(C 9,C 8,C 7,H 51) -54.49 -0.004494 0.21 -54.28 |
|
297. D(H 53,C 8,C 7,C 6) -52.78 -0.000935 0.07 -52.71 |
|
298. D(C 9,C 8,C 7,H 50) -167.80 0.002402 -0.18 -167.98 |
|
299. D(C 9,C 8,C 7,C 6) 65.25 -0.004030 0.21 65.47 |
|
300. D(H 55,C 9,C 8,H 53) -68.47 0.001035 -0.05 -68.52 |
|
301. D(H 55,C 9,C 8,C 7) 174.02 0.007571 -0.38 173.64 |
|
302. D(H 55,C 9,C 8,H 52) 50.02 -0.002467 0.13 50.15 |
|
303. D(H 54,C 9,C 8,H 52) -66.50 0.001570 -0.11 -66.61 |
|
304. D(H 54,C 9,C 8,H 53) 175.01 0.005071 -0.30 174.72 |
|
305. D(C 10,C 9,C 8,H 53) 55.08 -0.005245 0.31 55.39 |
|
306. D(H 54,C 9,C 8,C 7) 57.49 0.011608 -0.62 56.87 |
|
307. D(C 10,C 9,C 8,H 52) 173.57 -0.008747 0.49 174.06 |
|
308. D(C 10,C 9,C 8,C 7) -62.44 0.001291 -0.02 -62.46 |
|
309. D(C 11,C 10,C 9,C 8) -167.67 0.024055 -1.27 -168.94 |
|
310. D(C 11,C 10,C 9,H 54) 72.17 0.012963 -0.67 71.50 |
|
311. D(C 35,C 10,C 9,H 55) -177.28 0.002294 -0.22 -177.50 |
|
312. D(C 35,C 10,C 9,C 8) 58.78 0.016944 -0.98 57.81 |
|
313. D(C 11,C 10,C 9,H 55) -43.74 0.009405 -0.51 -44.25 |
|
314. D(C 35,C 10,C 9,H 54) -61.38 0.005852 -0.38 -61.76 |
|
315. D(C 37,C 11,C 10,C 35) 55.73 0.019172 -1.03 54.70 |
|
316. D(C 37,C 11,C 10,C 9) -78.32 0.010355 -0.66 -78.98 |
|
317. D(C 12,C 11,C 10,C 35) -151.33 0.021123 -1.06 -152.39 |
|
318. D(C 12,C 11,C 10,C 9) 74.62 0.012306 -0.70 73.92 |
|
319. D(H 57,C 12,C 11,C 37) 134.02 -0.006562 0.38 134.40 |
|
320. D(H 57,C 12,C 11,C 10) -13.78 0.000000 -0.04 -13.82 |
|
321. D(H 56,C 12,C 11,C 37) -113.16 -0.005091 0.32 -112.84 |
|
322. D(H 56,C 12,C 11,C 10) 99.04 0.001471 -0.10 98.94 |
|
323. D(C 13,C 12,C 11,C 37) 14.58 -0.002510 0.15 14.73 |
|
324. D(C 13,C 12,C 11,C 10) -133.22 0.004052 -0.27 -133.49 |
|
325. D(H 59,C 13,C 12,H 56) -13.58 0.001551 -0.09 -13.66 |
|
326. D(H 58,C 13,C 12,H 57) -14.88 0.000099 -0.02 -14.90 |
|
327. D(H 58,C 13,C 12,H 56) -128.49 0.003475 -0.20 -128.69 |
|
328. D(H 58,C 13,C 12,C 11) 105.43 0.001250 -0.06 105.38 |
|
329. D(H 59,C 13,C 12,C 11) -139.65 -0.000674 0.05 -139.60 |
|
330. D(C 14,C 13,C 12,H 57) -134.44 0.001121 -0.07 -134.51 |
|
331. D(C 14,C 13,C 12,H 56) 111.96 0.004497 -0.25 111.71 |
|
332. D(H 59,C 13,C 12,H 57) 100.03 -0.001825 0.09 100.12 |
|
333. D(C 14,C 13,C 12,C 11) -14.12 0.002272 -0.11 -14.23 |
|
334. D(C 38,C 14,C 13,H 58) -110.02 0.005233 -0.27 -110.30 |
|
335. D(C 38,C 14,C 13,H 59) 133.62 -0.000691 0.01 133.63 |
|
336. D(C 15,C 14,C 13,H 58) 62.94 0.003905 -0.20 62.74 |
|
337. D(C 15,C 14,C 13,H 59) -53.42 -0.002019 0.09 -53.33 |
|
338. D(C 38,C 14,C 13,C 12) 9.57 0.002343 -0.13 9.45 |
|
339. D(C 15,C 14,C 13,C 12) -177.47 0.001015 -0.05 -177.52 |
|
340. D(H 60,C 15,C 14,C 38) 176.16 -0.001362 0.07 176.24 |
|
341. D(H 60,C 15,C 14,C 13) 3.06 0.000889 -0.04 3.02 |
|
342. D(C 16,C 15,C 14,C 38) -1.92 -0.000771 0.04 -1.88 |
|
343. D(C 16,C 15,C 14,C 13) -175.02 0.001479 -0.07 -175.09 |
|
344. D(H 61,C 16,C 15,C 14) -178.26 -0.000322 0.01 -178.25 |
|
345. D(C 17,C 16,C 15,H 60) -173.14 0.002337 -0.13 -173.27 |
|
346. D(C 17,C 16,C 15,C 14) 4.94 0.001757 -0.10 4.84 |
|
347. D(H 61,C 16,C 15,H 60) 3.65 0.000258 -0.02 3.63 |
|
348. D(C 39,C 17,C 16,H 61) -177.74 0.001165 -0.07 -177.81 |
|
349. D(C 39,C 17,C 16,C 15) -1.05 -0.001350 0.07 -0.98 |
|
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000082 -0.00 3.24 |
|
351. D(C 18,C 17,C 16,C 15) 179.93 -0.002596 0.13 180.06 |
|
352. D(H 63,C 18,C 17,C 39) 137.83 0.000992 -0.06 137.77 |
|
353. D(H 62,C 18,C 17,C 39) -109.55 -0.001712 0.08 -109.47 |
|
354. D(H 62,C 18,C 17,C 16) 69.51 -0.000312 0.00 69.51 |
|
355. D(H 63,C 18,C 17,C 16) -43.11 0.002392 -0.13 -43.24 |
|
356. D(C 19,C 18,C 17,C 39) 12.39 0.000722 -0.05 12.34 |
|
357. D(C 19,C 18,C 17,C 16) -168.56 0.002122 -0.12 -168.67 |
|
358. D(H 65,C 19,C 18,H 63) 116.71 -0.001783 0.10 116.81 |
|
359. D(H 65,C 19,C 18,C 17) -118.53 -0.002794 0.14 -118.39 |
|
360. D(H 64,C 19,C 18,H 63) 3.40 0.001881 -0.09 3.30 |
|
361. D(H 64,C 19,C 18,H 62) -111.51 0.001066 -0.06 -111.58 |
|
362. D(H 64,C 19,C 18,C 17) 128.16 0.000870 -0.05 128.11 |
|
363. D(C 20,C 19,C 18,H 63) -122.72 -0.000109 0.01 -122.71 |
|
364. D(H 65,C 19,C 18,H 62) 1.80 -0.002597 0.13 1.93 |
|
365. D(C 20,C 19,C 18,H 62) 122.37 -0.000924 0.04 122.41 |
|
366. D(C 20,C 19,C 18,C 17) 2.04 -0.001120 0.05 2.10 |
|
367. D(C 40,C 20,C 19,H 65) 104.46 -0.001617 0.09 104.55 |
|
368. D(C 40,C 20,C 19,H 64) -139.72 0.000502 -0.03 -139.75 |
|
369. D(C 40,C 20,C 19,C 18) -15.13 -0.001399 0.07 -15.06 |
|
370. D(C 21,C 20,C 19,H 65) -76.05 -0.004154 0.24 -75.81 |
|
371. D(C 21,C 20,C 19,H 64) 39.77 -0.002034 0.12 39.88 |
|
372. D(C 21,C 20,C 19,C 18) 164.36 -0.003936 0.22 164.57 |
|
373. D(C 22,C 21,C 20,C 19) -176.79 0.005368 -0.33 -177.12 |
|
374. D(H 66,C 21,C 20,C 40) 179.04 -0.002496 0.13 179.17 |
|
375. D(H 66,C 21,C 20,C 19) -0.45 0.000061 -0.02 -0.47 |
|
376. D(C 22,C 21,C 20,C 40) 2.69 0.002812 -0.18 2.51 |
|
377. D(C 42,C 22,C 21,H 66) 173.12 -0.000621 0.03 173.15 |
|
378. D(C 42,C 22,C 21,C 20) -10.53 -0.005899 0.33 -10.20 |
|
379. D(C 23,C 22,C 21,H 66) -7.68 -0.004324 0.24 -7.44 |
|
380. D(C 23,C 22,C 21,C 20) 168.67 -0.009601 0.54 169.21 |
|
381. D(H 67,C 23,C 22,C 42) -177.52 -0.003115 0.16 -177.36 |
|
382. D(H 67,C 23,C 22,C 21) 3.28 0.000496 -0.05 3.23 |
|
383. D(C 24,C 23,C 22,C 42) 5.34 0.002876 -0.19 5.15 |
|
384. D(C 24,C 23,C 22,C 21) -173.86 0.006487 -0.40 -174.26 |
|
385. D(C 29,C 24,C 23,H 67) 172.04 -0.002390 0.12 172.16 |
|
386. D(C 29,C 24,C 23,C 22) -10.78 -0.008195 0.46 -10.32 |
|
387. D(C 25,C 24,C 23,H 67) -8.24 -0.004585 0.26 -7.98 |
|
388. D(C 25,C 24,C 23,C 22) 168.95 -0.010390 0.60 169.55 |
|
389. D(H 68,C 25,C 24,C 29) -176.98 -0.000363 -0.01 -176.99 |
|
390. D(H 68,C 25,C 24,C 23) 3.29 0.001792 -0.14 3.15 |
|
391. D(C 26,C 25,C 24,C 29) 0.25 0.002444 -0.17 0.08 |
|
392. D(C 26,C 25,C 24,C 23) -179.48 0.004598 -0.31 -179.79 |
|
393. D(H 69,C 26,C 25,H 68) -7.13 -0.002097 0.12 -7.01 |
|
394. D(H 69,C 26,C 25,C 24) 175.55 -0.004900 0.29 175.84 |
|
395. D(C 27,C 26,C 25,H 68) 167.89 -0.006050 0.31 168.20 |
|
396. D(C 27,C 26,C 25,C 24) -9.43 -0.008853 0.48 -8.95 |
|
397. D(C 28,C 27,C 26,H 69) -174.70 -0.001048 0.05 -174.65 |
|
398. D(C 28,C 27,C 26,C 25) 10.05 0.001477 -0.08 9.98 |
|
399. D(C 0,C 27,C 26,H 69) 15.12 -0.002556 0.15 15.27 |
|
400. D(C 0,C 27,C 26,C 25) -160.12 -0.000032 0.02 -160.10 |
|
401. D(C 28,C 27,C 0,H 43) 161.74 -0.004566 0.26 161.99 |
|
402. D(C 28,C 27,C 0,C 1) -26.24 -0.003615 0.19 -26.05 |
|
403. D(C 26,C 27,C 0,H 43) -28.87 -0.007296 0.36 -28.52 |
|
404. D(C 26,C 27,C 0,C 1) 143.15 -0.006345 0.29 143.44 |
|
405. D(C 33,C 28,C 27,C 26) 174.99 -0.002317 0.12 175.11 |
|
406. D(C 33,C 28,C 27,C 0) -13.79 -0.003968 0.17 -13.63 |
|
407. D(C 29,C 28,C 27,C 26) -4.36 -0.000605 -0.02 -4.38 |
|
408. D(C 29,C 28,C 27,C 0) 166.86 -0.002257 0.03 166.89 |
|
409. D(C 30,C 29,C 28,C 33) -4.96 -0.008590 0.45 -4.51 |
|
410. D(C 30,C 29,C 28,C 27) 174.33 -0.010433 0.60 174.93 |
|
411. D(C 24,C 29,C 28,C 33) 176.26 -0.003665 0.16 176.42 |
|
412. D(C 24,C 29,C 28,C 27) -4.45 -0.005509 0.31 -4.14 |
|
413. D(C 30,C 29,C 24,C 25) -173.14 0.004070 -0.24 -173.37 |
|
414. D(C 30,C 29,C 24,C 23) 6.67 0.002683 -0.15 6.52 |
|
415. D(C 28,C 29,C 24,C 25) 5.76 -0.000008 0.00 5.76 |
|
416. D(C 28,C 29,C 24,C 23) -174.44 -0.001395 0.09 -174.35 |
|
417. D(C 42,C 30,C 29,C 28) -177.71 0.005249 -0.33 -178.04 |
|
418. D(C 42,C 30,C 29,C 24) 1.08 0.000492 -0.05 1.03 |
|
419. D(C 31,C 30,C 29,C 28) -5.90 -0.001512 0.07 -5.83 |
|
420. D(C 31,C 30,C 29,C 24) 172.89 -0.006270 0.35 173.24 |
|
421. D(C 34,C 31,C 30,C 42) 5.26 0.004844 -0.23 5.03 |
|
422. D(C 34,C 31,C 30,C 29) -168.18 0.004474 -0.25 -168.42 |
|
423. D(C 32,C 31,C 30,C 42) 175.28 0.008555 -0.38 174.90 |
|
424. D(C 32,C 31,C 30,C 29) 1.84 0.008185 -0.40 1.44 |
|
425. D(C 33,C 32,C 31,C 34) -174.05 0.002655 -0.21 -174.25 |
|
426. D(C 33,C 32,C 31,C 30) 15.50 -0.001132 -0.02 15.48 |
|
427. D(C 5,C 32,C 31,C 34) -20.67 0.000821 -0.07 -20.74 |
|
428. D(C 5,C 32,C 31,C 30) 168.88 -0.002966 0.12 169.00 |
|
429. D(C 33,C 32,C 5,C 6) -138.09 0.002851 -0.31 -138.40 |
|
430. D(C 33,C 32,C 5,C 4) 68.25 0.008160 -0.42 67.83 |
|
431. D(C 31,C 32,C 5,C 6) 62.48 -0.006813 0.21 62.69 |
|
432. D(C 31,C 32,C 5,C 4) -91.17 -0.001504 0.10 -91.07 |
|
433. D(H 70,C 33,C 32,C 5) 66.03 -0.007671 0.38 66.41 |
|
434. D(C 28,C 33,C 32,C 31) -24.63 -0.009605 0.57 -24.06 |
|
435. D(C 28,C 33,C 32,C 5) -178.09 -0.010352 0.58 -177.51 |
|
436. D(C 2,C 33,C 32,C 5) -48.63 -0.014192 0.65 -47.98 |
|
437. D(H 70,C 33,C 28,C 29) 124.84 -0.010114 0.55 125.39 |
|
438. D(H 70,C 33,C 28,C 27) -54.61 -0.009007 0.46 -54.16 |
|
439. D(C 32,C 33,C 28,C 29) 16.82 0.006124 -0.32 16.50 |
|
440. D(C 32,C 33,C 28,C 27) -162.63 0.007232 -0.41 -163.05 |
|
441. D(C 2,C 33,C 28,C 29) -119.14 -0.006591 0.32 -118.82 |
|
442. D(C 2,C 33,C 28,C 27) 61.41 -0.005483 0.22 61.63 |
|
443. D(H 70,C 33,C 2,H 45) 163.70 -0.000283 0.02 163.72 |
|
444. D(H 70,C 33,C 2,C 3) -79.86 -0.005018 0.19 -79.67 |
|
445. D(H 70,C 33,C 2,C 1) 51.75 -0.008553 0.36 52.11 |
|
446. D(C 32,C 33,C 2,H 45) -84.12 0.000100 0.03 -84.09 |
|
447. D(C 32,C 33,C 2,C 3) 32.32 -0.004635 0.20 32.52 |
|
448. D(C 2,C 33,C 32,C 31) 104.84 -0.013445 0.63 105.48 |
|
449. D(C 32,C 33,C 2,C 1) 163.93 -0.008170 0.37 164.30 |
|
450. D(C 28,C 33,C 2,H 45) 43.73 -0.005251 0.29 44.02 |
|
451. D(C 28,C 33,C 2,C 3) 160.17 -0.009985 0.46 160.63 |
|
452. D(H 70,C 33,C 32,C 31) -140.51 -0.006924 0.36 -140.14 |
|
453. D(C 28,C 33,C 2,C 1) -68.22 -0.013521 0.63 -67.59 |
|
454. D(C 36,C 34,C 31,C 32) -169.47 -0.006029 0.25 -169.23 |
|
455. D(C 36,C 34,C 31,C 30) 0.29 -0.001845 0.07 0.36 |
|
456. D(C 35,C 34,C 31,C 32) -15.99 -0.014408 0.68 -15.31 |
|
457. D(C 35,C 34,C 31,C 30) 153.77 -0.010223 0.51 154.28 |
|
458. D(C 10,C 35,C 34,C 31) -135.55 -0.008287 0.23 -135.32 |
|
459. D(C 6,C 35,C 34,C 36) 157.23 -0.004900 0.16 157.40 |
|
460. D(C 6,C 35,C 34,C 31) 1.52 -0.009661 0.33 1.86 |
|
461. D(C 34,C 35,C 10,C 11) -55.42 -0.019078 1.05 -54.37 |
|
462. D(C 34,C 35,C 10,C 9) 75.63 -0.025785 1.40 77.03 |
|
463. D(C 6,C 35,C 10,C 11) 171.15 -0.019374 1.10 172.24 |
|
464. D(C 6,C 35,C 10,C 9) -57.80 -0.026081 1.45 -56.35 |
|
465. D(C 34,C 35,C 6,C 7) -83.48 0.002715 -0.25 -83.73 |
|
466. D(C 34,C 35,C 6,C 5) 47.83 0.014226 -0.77 47.06 |
|
467. D(C 10,C 35,C 6,C 7) 51.38 0.003501 -0.22 51.15 |
|
468. D(C 10,C 35,C 34,C 36) 20.16 -0.003526 0.06 20.22 |
|
469. D(C 10,C 35,C 6,C 5) -177.31 0.015012 -0.74 -178.05 |
|
470. D(C 41,C 36,C 34,C 35) -159.68 0.004865 -0.23 -159.91 |
|
471. D(C 41,C 36,C 34,C 31) -6.52 -0.005823 0.30 -6.23 |
|
472. D(C 37,C 36,C 34,C 35) 9.91 0.003131 -0.12 9.79 |
|
473. D(C 37,C 36,C 34,C 31) 163.07 -0.007557 0.40 163.47 |
|
474. D(C 38,C 37,C 36,C 34) -171.98 0.002284 -0.15 -172.14 |
|
475. D(C 11,C 37,C 36,C 41) 160.03 -0.006697 0.34 160.37 |
|
476. D(C 11,C 37,C 36,C 34) -8.43 -0.001467 0.06 -8.37 |
|
477. D(C 38,C 37,C 11,C 12) -7.80 0.003824 -0.20 -8.01 |
|
478. D(C 38,C 37,C 11,C 10) 140.97 -0.005896 0.31 141.29 |
|
479. D(C 36,C 37,C 11,C 12) -171.79 0.003332 -0.22 -172.01 |
|
480. D(C 38,C 37,C 36,C 41) -3.52 -0.002946 0.13 -3.40 |
|
481. D(C 36,C 37,C 11,C 10) -23.02 -0.006388 0.30 -22.72 |
|
482. D(C 39,C 38,C 37,C 36) -5.83 -0.003987 0.21 -5.62 |
|
483. D(C 39,C 38,C 37,C 11) -169.40 0.000124 -0.01 -169.41 |
|
484. D(C 14,C 38,C 37,C 36) 164.61 -0.005319 0.28 164.89 |
|
485. D(C 14,C 38,C 37,C 11) 1.04 -0.001208 0.06 1.10 |
|
486. D(C 39,C 38,C 14,C 15) -5.14 -0.002963 0.15 -4.99 |
|
487. D(C 39,C 38,C 14,C 13) 167.51 -0.005331 0.27 167.79 |
|
488. D(C 37,C 38,C 14,C 15) -175.17 -0.000097 0.00 -175.16 |
|
489. D(C 37,C 38,C 14,C 13) -2.51 -0.002465 0.13 -2.39 |
|
490. D(C 40,C 39,C 38,C 14) -163.41 0.003948 -0.21 -163.62 |
|
491. D(C 17,C 39,C 38,C 37) 179.03 0.001163 -0.06 178.97 |
|
492. D(C 17,C 39,C 38,C 14) 8.62 0.002533 -0.14 8.48 |
|
493. D(C 40,C 39,C 17,C 18) -14.91 -0.003387 0.17 -14.74 |
|
494. D(C 40,C 39,C 17,C 16) 166.06 -0.004817 0.25 166.30 |
|
495. D(C 38,C 39,C 17,C 18) 173.39 0.000311 -0.01 173.38 |
|
496. D(C 40,C 39,C 38,C 37) 7.00 0.002578 -0.13 6.87 |
|
497. D(C 38,C 39,C 17,C 16) -5.64 -0.001119 0.07 -5.57 |
|
498. D(C 41,C 40,C 20,C 21) 6.76 0.000050 -0.01 6.75 |
|
499. D(C 41,C 40,C 20,C 19) -173.72 -0.002104 0.12 -173.60 |
|
500. D(C 39,C 40,C 20,C 21) -165.53 0.002718 -0.15 -165.68 |
|
501. D(C 39,C 40,C 20,C 19) 13.99 0.000564 -0.03 13.96 |
|
502. D(C 41,C 40,C 39,C 38) 0.52 -0.000023 -0.01 0.50 |
|
503. D(C 41,C 40,C 39,C 17) -170.82 0.004027 -0.22 -171.04 |
|
504. D(C 20,C 40,C 39,C 38) 172.36 -0.004066 0.20 172.56 |
|
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000017 -0.01 1.02 |
|
506. D(C 42,C 41,C 40,C 39) 163.70 -0.009239 0.49 164.19 |
|
507. D(C 42,C 41,C 40,C 20) -8.57 -0.006095 0.32 -8.25 |
|
508. D(C 36,C 41,C 40,C 39) -9.04 -0.002927 0.15 -8.88 |
|
509. D(C 36,C 41,C 40,C 20) 178.70 0.000218 -0.01 178.69 |
|
510. D(C 42,C 41,C 36,C 37) -162.32 0.007702 -0.40 -162.71 |
|
511. D(C 42,C 41,C 36,C 34) 6.64 0.004049 -0.20 6.44 |
|
512. D(C 40,C 41,C 36,C 37) 10.67 0.004323 -0.21 10.46 |
|
513. D(C 40,C 41,C 36,C 34) 179.63 0.000669 -0.01 179.62 |
|
514. D(C 30,C 42,C 41,C 36) -1.16 -0.001658 0.07 -1.09 |
|
515. D(C 22,C 42,C 41,C 40) 0.27 0.001302 -0.08 0.19 |
|
516. D(C 22,C 42,C 41,C 36) 172.51 -0.006273 0.32 172.83 |
|
517. D(C 41,C 42,C 30,C 31) -4.93 -0.004340 0.22 -4.71 |
|
518. D(C 41,C 42,C 30,C 29) 167.00 -0.010880 0.61 167.61 |
|
519. D(C 22,C 42,C 30,C 31) -178.84 -0.000189 -0.02 -178.86 |
|
520. D(C 22,C 42,C 30,C 29) -6.92 -0.006729 0.37 -6.54 |
|
521. D(C 41,C 42,C 22,C 23) -170.96 0.003580 -0.20 -171.16 |
|
522. D(C 41,C 42,C 22,C 21) 8.44 0.001376 -0.08 8.36 |
|
523. D(C 30,C 42,C 22,C 23) 3.15 0.000501 -0.02 3.13 |
|
524. D(C 30,C 42,C 41,C 40) -173.39 0.005916 -0.33 -173.73 |
|
525. D(C 30,C 42,C 22,C 21) -177.45 -0.001703 0.10 -177.36 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 3 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.941056 -2.788960 3.138454 |
|
C 5.608982 -1.487371 2.934407 |
|
C 6.676875 -0.416778 3.119857 |
|
C 6.780666 0.912687 2.270743 |
|
C 8.244615 1.410080 2.497026 |
|
C 9.105665 0.456941 1.629256 |
|
C 10.283141 0.226012 0.877248 |
|
C 10.765621 -1.386895 0.525334 |
|
C 12.022575 -1.369827 -0.363940 |
|
C 13.117850 -0.768807 0.485072 |
|
C 12.663415 0.680822 0.817480 |
|
C 13.707200 1.413605 1.387753 |
|
C 14.782228 1.839703 0.443118 |
|
C 16.190994 1.583311 0.962510 |
|
C 16.302644 1.266204 2.441984 |
|
C 17.573955 1.084435 2.936527 |
|
C 17.740949 0.691613 4.256403 |
|
C 16.636719 0.382843 5.054432 |
|
C 16.860083 -0.036379 6.476574 |
|
C 15.629939 -0.625002 7.227682 |
|
C 14.317203 -0.781485 6.474483 |
|
C 13.248724 -1.584391 6.951899 |
|
C 11.976979 -1.837021 6.263118 |
|
C 10.848482 -2.790760 6.501137 |
|
C 9.636139 -3.053687 5.671921 |
|
C 8.560279 -4.059629 5.662744 |
|
C 7.458549 -4.156195 4.767906 |
|
C 7.210227 -3.125296 3.876135 |
|
C 8.247671 -2.214999 3.853065 |
|
C 9.471918 -2.131082 4.652993 |
|
C 10.538324 -1.172401 4.454623 |
|
C 10.412093 -0.354408 3.333120 |
|
C 9.250413 -0.534629 2.545051 |
|
C 7.994761 -1.213911 2.818429 |
|
C 11.488237 0.489799 2.837545 |
|
C 11.437232 0.796480 1.474458 |
|
C 12.765260 0.545375 3.453712 |
|
C 13.868449 1.100765 2.736751 |
|
C 15.170289 1.015756 3.261430 |
|
C 15.316110 0.475685 4.564730 |
|
C 14.172392 -0.103790 5.253299 |
|
C 12.882617 -0.157561 4.643824 |
|
C 11.784337 -1.023719 5.144445 |
|
H 5.236569 -3.572865 2.889438 |
|
H 4.581119 -1.201336 2.727235 |
|
H 6.560222 -0.104159 4.171371 |
|
H 6.052217 1.672768 2.562030 |
|
H 6.628103 0.677749 1.214907 |
|
H 8.299266 1.046459 3.569156 |
|
H 8.554933 2.389983 2.876729 |
|
H 9.968814 -1.989736 0.089257 |
|
H 11.066883 -1.925357 1.445470 |
|
H 12.344561 -2.357767 -0.713545 |
|
H 11.840464 -0.738376 -1.233487 |
|
H 13.245945 -1.348020 1.415190 |
|
H 14.107019 -0.796830 0.009409 |
|
H 14.621544 2.879944 0.143905 |
|
H 14.667474 1.277185 -0.496487 |
|
H 16.589947 0.718131 0.415394 |
|
H 16.819849 2.439978 0.699463 |
|
H 18.440267 1.217789 2.289049 |
|
H 18.751635 0.581183 4.637061 |
|
H 17.214279 0.857620 7.010006 |
|
H 17.699873 -0.741382 6.513244 |
|
H 15.935266 -1.582682 7.659909 |
|
H 15.444993 0.053207 8.069559 |
|
H 13.407214 -2.103697 7.895354 |
|
H 10.929436 -3.416078 7.386184 |
|
H 8.561937 -4.801601 6.448216 |
|
H 6.756417 -4.981283 4.811749 |
|
H 7.810583 -1.697472 1.832893 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.226970 -5.270371 5.930818 |
|
1 C 6.0000 0 12.011 10.599440 -2.810725 5.545225 |
|
2 C 6.0000 0 12.011 12.617464 -0.787596 5.895674 |
|
3 C 6.0000 0 12.011 12.813601 1.724728 4.291083 |
|
4 C 6.0000 0 12.011 15.580064 2.664664 4.718696 |
|
5 C 6.0000 0 12.011 17.207213 0.863494 3.078848 |
|
6 C 6.0000 0 12.011 19.432320 0.427101 1.657758 |
|
7 C 6.0000 0 12.011 20.344075 -2.620851 0.992737 |
|
8 C 6.0000 0 12.011 22.719373 -2.588598 -0.687748 |
|
9 C 6.0000 0 12.011 24.789143 -1.452834 0.916653 |
|
10 C 6.0000 0 12.011 23.930386 1.286566 1.544814 |
|
11 C 6.0000 0 12.011 25.902854 2.671327 2.622473 |
|
12 C 6.0000 0 12.011 27.934363 3.476535 0.837371 |
|
13 C 6.0000 0 12.011 30.596545 2.992023 1.818881 |
|
14 C 6.0000 0 12.011 30.807533 2.392779 4.614682 |
|
15 C 6.0000 0 12.011 33.209963 2.049286 5.549233 |
|
16 C 6.0000 0 12.011 33.525534 1.306959 8.043436 |
|
17 C 6.0000 0 12.011 31.438842 0.723468 9.551492 |
|
18 C 6.0000 0 12.011 31.860940 -0.068746 12.238951 |
|
19 C 6.0000 0 12.011 29.536305 -1.181083 13.658340 |
|
20 C 6.0000 0 12.011 27.055593 -1.476793 12.235000 |
|
21 C 6.0000 0 12.011 25.036461 -2.994064 13.137185 |
|
22 C 6.0000 0 12.011 22.633211 -3.471467 11.835577 |
|
23 C 6.0000 0 12.011 20.500660 -5.273772 12.285368 |
|
24 C 6.0000 0 12.011 18.209663 -5.770633 10.718377 |
|
25 C 6.0000 0 12.011 16.176583 -7.671586 10.701036 |
|
26 C 6.0000 0 12.011 14.094616 -7.854069 9.010037 |
|
27 C 6.0000 0 12.011 13.625355 -5.905953 7.324833 |
|
28 C 6.0000 0 12.011 15.585839 -4.185741 7.281239 |
|
29 C 6.0000 0 12.011 17.899332 -4.027162 8.792882 |
|
30 C 6.0000 0 12.011 19.914547 -2.215516 8.418017 |
|
31 C 6.0000 0 12.011 19.676004 -0.669733 6.298683 |
|
32 C 6.0000 0 12.011 17.480747 -1.010302 4.809450 |
|
33 C 6.0000 0 12.011 15.107909 -2.293959 5.326058 |
|
34 C 6.0000 0 12.011 21.709622 0.925585 5.362183 |
|
35 C 6.0000 0 12.011 21.613236 1.505130 2.786322 |
|
36 C 6.0000 0 12.011 24.122845 1.030610 6.526570 |
|
37 C 6.0000 0 12.011 26.207570 2.080145 5.171710 |
|
38 C 6.0000 0 12.011 28.667692 1.919501 6.163210 |
|
39 C 6.0000 0 12.011 28.943253 0.898914 8.626090 |
|
40 C 6.0000 0 12.011 26.781940 -0.196135 9.927296 |
|
41 C 6.0000 0 12.011 24.344618 -0.297747 8.775556 |
|
42 C 6.0000 0 12.011 22.269170 -1.934549 9.721591 |
|
43 H 1.0000 0 1.008 9.895682 -6.751736 5.460246 |
|
44 H 1.0000 0 1.008 8.657060 -2.270196 5.153728 |
|
45 H 1.0000 0 1.008 12.397023 -0.196831 7.882749 |
|
46 H 1.0000 0 1.008 11.437032 3.161073 4.841536 |
|
47 H 1.0000 0 1.008 12.525300 1.280760 2.295842 |
|
48 H 1.0000 0 1.008 15.683341 1.977520 6.744728 |
|
49 H 1.0000 0 1.008 16.166480 4.516413 5.436231 |
|
50 H 1.0000 0 1.008 18.838328 -3.760056 0.168671 |
|
51 H 1.0000 0 1.008 20.913378 -3.638398 2.731543 |
|
52 H 1.0000 0 1.008 23.327840 -4.455533 -1.348404 |
|
53 H 1.0000 0 1.008 22.375234 -1.395328 -2.330952 |
|
54 H 1.0000 0 1.008 25.031209 -2.547388 2.674322 |
|
55 H 1.0000 0 1.008 26.658403 -1.505791 0.017780 |
|
56 H 1.0000 0 1.008 27.630715 5.442306 0.271942 |
|
57 H 1.0000 0 1.008 27.717508 2.413529 -0.938224 |
|
58 H 1.0000 0 1.008 31.350457 1.357071 0.784981 |
|
59 H 1.0000 0 1.008 31.784908 4.610890 1.321794 |
|
60 H 1.0000 0 1.008 34.847054 2.301287 4.325676 |
|
61 H 1.0000 0 1.008 35.435455 1.098277 8.762775 |
|
62 H 1.0000 0 1.008 32.530273 1.620667 13.246991 |
|
63 H 1.0000 0 1.008 33.447913 -1.401009 12.308246 |
|
64 H 1.0000 0 1.008 30.113289 -2.990835 14.475131 |
|
65 H 1.0000 0 1.008 29.186808 0.100546 15.249257 |
|
66 H 1.0000 0 1.008 25.335962 -3.975412 14.920057 |
|
67 H 1.0000 0 1.008 20.653642 -6.455451 13.957865 |
|
68 H 1.0000 0 1.008 16.179717 -9.073711 12.185363 |
|
69 H 1.0000 0 1.008 12.767777 -9.413261 9.092889 |
|
70 H 1.0000 0 1.008 14.759862 -3.207757 3.463665 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:10.052 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.64190630187121 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -107.8479298 -0.107848E+03 0.294E-01 0.59 0.0 T |
|
2 -107.8346873 0.132425E-01 0.426E-01 0.59 1.0 T |
|
3 -107.8493186 -0.146313E-01 0.174E-01 0.60 1.0 T |
|
4 -107.8452835 0.403514E-02 0.222E-01 0.61 1.0 T |
|
5 -107.8500130 -0.472953E-02 0.615E-02 0.59 1.0 T |
|
6 -107.8502710 -0.258005E-03 0.132E-02 0.60 1.0 T |
|
7 -107.8502857 -0.147201E-04 0.682E-03 0.60 1.7 T |
|
8 -107.8502882 -0.251365E-05 0.347E-03 0.60 3.4 T |
|
9 -107.8502888 -0.541303E-06 0.123E-03 0.60 9.7 T |
|
10 -107.8502888 -0.727150E-07 0.515E-04 0.60 23.0 T |
|
11 -107.8502889 -0.179095E-07 0.208E-04 0.60 57.2 T |
|
|
|
*** convergence criteria satisfied after 11 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6653144 -18.1041 |
|
... ... ... ... |
|
94 2.0000 -0.3836152 -10.4387 |
|
95 2.0000 -0.3735669 -10.1653 |
|
96 2.0000 -0.3657884 -9.9536 |
|
97 2.0000 -0.3566035 -9.7037 |
|
98 2.0000 -0.3362484 -9.1498 |
|
99 2.0000 -0.3190586 -8.6820 |
|
100 2.0000 -0.3166971 -8.6178 (HOMO) |
|
101 0.0000 -0.2947176 -8.0197 (LUMO) |
|
102 -0.2817068 -7.6656 |
|
103 -0.2605640 -7.0903 |
|
104 -0.2432677 -6.6197 |
|
105 -0.2402486 -6.5375 |
|
... ... ... |
|
200 0.7213501 19.6289 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0219795 Eh 0.5981 eV |
|
Fermi-level -0.3056694 Eh -8.3177 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.179 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.475%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.249%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.237%) |
|
integral evaluation ... 0 min, 0.031 sec ( 17.503%) |
|
iterations ... 0 min, 0.069 sec ( 38.691%) |
|
molecular gradient ... 0 min, 0.074 sec ( 41.387%) |
|
printout ... 0 min, 0.001 sec ( 0.449%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.057219802512 Eh :: |
|
:: gradient norm 0.183501794240 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.598092404172 eV :: |
|
::.................................................:: |
|
:: SCC energy -107.850288854382 Eh :: |
|
:: -> isotropic ES 0.006616233095 Eh :: |
|
:: -> anisotropic ES 0.013602991496 Eh :: |
|
:: -> anisotropic XC 0.054317967503 Eh :: |
|
:: -> dispersion -0.115786829179 Eh :: |
|
:: repulsion energy 1.791055528083 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000836 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.057219802512 Eh | |
|
| GRADIENT NORM 0.183501794240 Eh/α | |
|
| HOMO-LUMO GAP 0.598092404172 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:10.263 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.211 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.209 sec |
|
* ratio c/w: 0.990 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.179 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.177 sec |
|
* ratio c/w: 0.989 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.057219802510 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.057219803 Eh |
|
Current gradient norm .... 0.183501794 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.814513048 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.191067904 0.007878766 0.009713366 0.012000782 0.012459079 |
|
Length of the computed step .... 0.712260212 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.191068 |
|
iter: 1 x= -0.329757 g= 3.008999 f(x)= 0.417315 |
|
iter: 2 x= -0.496641 g= 1.028885 f(x)= 0.171704 |
|
iter: 3 x= -0.635672 g= 0.430461 f(x)= 0.059847 |
|
iter: 4 x= -0.693944 g= 0.246756 f(x)= 0.014379 |
|
iter: 5 x= -0.700822 g= 0.201324 f(x)= 0.001385 |
|
iter: 6 x= -0.700903 g= 0.196733 f(x)= 0.000016 |
|
iter: 7 x= -0.700903 g= 0.196680 f(x)= 0.000000 |
|
iter: 8 x= -0.700903 g= 0.196680 f(x)= 0.000000 |
|
The output lambda is .... -0.700903 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.1036074699 RMS(Int)= 0.2742646338 |
|
Iter 1: RMS(Cart)= 0.0018604695 RMS(Int)= 0.0005005373 |
|
Iter 2: RMS(Cart)= 0.0000591091 RMS(Int)= 0.0000130632 |
|
Iter 3: RMS(Cart)= 0.0000024205 RMS(Int)= 0.0000007783 |
|
Iter 4: RMS(Cart)= 0.0000000903 RMS(Int)= 0.0000000295 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0972405469 0.0000050000 NO |
|
RMS gradient 0.0123693102 0.0001000000 NO |
|
MAX gradient 0.0903458256 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0746092212 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0395 Max(Angles) 2.29 |
|
Max(Dihed) 2.49 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3587 0.004063 -0.0025 1.3562 |
|
2. B(C 2,C 1) 1.5235 0.002219 -0.0008 1.5227 |
|
3. B(C 3,C 2) 1.5809 -0.012903 0.0034 1.5843 |
|
4. B(C 4,C 3) 1.5626 -0.001958 0.0016 1.5642 |
|
5. B(C 5,C 4) 1.5501 0.020260 -0.0128 1.5373 |
|
6. B(C 6,C 5) 1.4161 0.013867 -0.0074 1.4087 |
|
7. B(C 7,C 6) 1.7199 0.052021 -0.0350 1.6849 |
|
8. B(C 8,C 7) 1.5398 -0.000600 -0.0001 1.5397 |
|
9. B(C 9,C 8) 1.5105 -0.010175 0.0045 1.5150 |
|
10. B(C 10,C 9) 1.5551 0.025026 -0.0153 1.5398 |
|
11. B(C 11,C 10) 1.3970 -0.039671 0.0175 1.4146 |
|
12. B(C 12,C 11) 1.4932 0.000963 -0.0008 1.4924 |
|
13. B(C 13,C 12) 1.5232 -0.011945 0.0055 1.5286 |
|
14. B(C 14,C 13) 1.5172 0.004081 -0.0029 1.5143 |
|
15. B(C 15,C 14) 1.3762 -0.002194 0.0012 1.3774 |
|
16. B(C 16,C 15) 1.3872 -0.001970 0.0008 1.3879 |
|
17. B(C 17,C 16) 1.3970 0.020071 -0.0094 1.3876 |
|
18. B(C 18,C 17) 1.4994 -0.002863 0.0015 1.5009 |
|
19. B(C 19,C 18) 1.5569 0.012968 -0.0068 1.5501 |
|
20. B(C 20,C 19) 1.5215 0.018746 -0.0095 1.5120 |
|
21. B(C 21,C 20) 1.4192 0.049434 -0.0253 1.3939 |
|
22. B(C 22,C 21) 1.4682 0.045083 -0.0238 1.4444 |
|
23. B(C 23,C 22) 1.4966 0.066852 -0.0392 1.4574 |
|
24. B(C 24,C 23) 1.4921 0.060597 -0.0351 1.4571 |
|
25. B(C 25,C 24) 1.4729 0.038108 -0.0211 1.4518 |
|
26. B(C 26,C 25) 1.4226 0.041597 -0.0218 1.4009 |
|
27. B(C 27,C 26) 1.3855 -0.031849 0.0140 1.3995 |
|
28. B(C 27,C 0) 1.5060 0.018109 -0.0108 1.4952 |
|
29. B(C 28,C 27) 1.3804 0.009809 -0.0043 1.3761 |
|
30. B(C 29,C 28) 1.4648 0.048365 -0.0267 1.4381 |
|
31. B(C 29,C 24) 1.3843 -0.036462 0.0169 1.4012 |
|
32. B(C 30,C 29) 1.4476 0.023869 -0.0139 1.4337 |
|
33. B(C 31,C 30) 1.3938 -0.027614 0.0139 1.4077 |
|
34. B(C 32,C 31) 1.4153 0.033062 -0.0185 1.3968 |
|
35. B(C 32,C 5) 1.3575 -0.090346 0.0395 1.3970 |
|
36. B(C 33,C 32) 1.4536 -0.001245 0.0011 1.4546 |
|
37. B(C 33,C 28) 1.4617 -0.015504 0.0076 1.4693 |
|
38. B(C 33,C 2) 1.5694 0.017047 -0.0099 1.5595 |
|
39. B(C 34,C 31) 1.4548 0.005771 -0.0037 1.4511 |
|
40. B(C 35,C 34) 1.3981 -0.027290 0.0111 1.4091 |
|
41. B(C 35,C 10) 1.3959 -0.016036 0.0079 1.4038 |
|
42. B(C 35,C 6) 1.4192 -0.034800 0.0174 1.4366 |
|
43. B(C 36,C 34) 1.4190 -0.000643 -0.0006 1.4183 |
|
44. B(C 37,C 36) 1.4281 -0.001089 -0.0006 1.4275 |
|
45. B(C 37,C 11) 1.3942 -0.015030 0.0059 1.4001 |
|
46. B(C 38,C 37) 1.4062 -0.023218 0.0114 1.4175 |
|
47. B(C 38,C 14) 1.4200 0.013616 -0.0069 1.4131 |
|
48. B(C 39,C 38) 1.4183 -0.008184 0.0031 1.4214 |
|
49. B(C 39,C 17) 1.4115 0.005545 -0.0026 1.4089 |
|
50. B(C 40,C 39) 1.4553 0.012870 -0.0072 1.4482 |
|
51. B(C 40,C 20) 1.4041 -0.015665 0.0080 1.4121 |
|
52. B(C 41,C 40) 1.4275 0.015962 -0.0089 1.4186 |
|
53. B(C 41,C 36) 1.3872 -0.032160 0.0149 1.4021 |
|
54. B(C 42,C 41) 1.4856 0.035283 -0.0200 1.4657 |
|
55. B(C 42,C 30) 1.4320 0.031768 -0.0174 1.4146 |
|
56. B(C 42,C 22) 1.3964 -0.027712 0.0134 1.4099 |
|
57. B(H 43,C 0) 1.0830 0.003194 -0.0014 1.0816 |
|
58. B(H 44,C 1) 1.0868 0.005311 -0.0026 1.0843 |
|
59. B(H 45,C 2) 1.1032 0.001584 -0.0008 1.1024 |
|
60. B(H 46,C 3) 1.0923 0.002425 -0.0013 1.0910 |
|
61. B(H 47,C 3) 1.0924 0.000424 -0.0003 1.0921 |
|
62. B(H 48,C 4) 1.1334 0.008640 -0.0051 1.1283 |
|
63. B(H 49,C 4) 1.0958 0.002346 -0.0013 1.0945 |
|
64. B(H 50,C 7) 1.0902 0.000731 -0.0003 1.0899 |
|
65. B(H 51,C 7) 1.1079 0.009525 -0.0051 1.1027 |
|
66. B(H 52,C 8) 1.0963 0.002370 -0.0014 1.0949 |
|
67. B(H 53,C 8) 1.0900 -0.000707 0.0003 1.0903 |
|
68. B(H 54,C 9) 1.1032 0.005656 -0.0028 1.1004 |
|
69. B(H 55,C 9) 1.0980 0.003338 -0.0017 1.0963 |
|
70. B(H 56,C 12) 1.0943 0.000255 -0.0001 1.0942 |
|
71. B(H 57,C 12) 1.1011 0.002520 -0.0014 1.0998 |
|
72. B(H 58,C 13) 1.0987 0.001810 -0.0010 1.0977 |
|
73. B(H 59,C 13) 1.0948 0.001467 -0.0008 1.0940 |
|
74. B(H 60,C 15) 1.0897 0.006282 -0.0032 1.0865 |
|
75. B(H 61,C 16) 1.0856 0.003450 -0.0017 1.0840 |
|
76. B(H 62,C 18) 1.0997 0.002361 -0.0012 1.0984 |
|
77. B(H 63,C 18) 1.0971 0.002234 -0.0012 1.0959 |
|
78. B(H 64,C 19) 1.0942 0.001165 -0.0006 1.0936 |
|
79. B(H 65,C 19) 1.0968 0.000695 -0.0002 1.0965 |
|
80. B(H 66,C 21) 1.0885 0.002768 -0.0012 1.0873 |
|
81. B(H 67,C 23) 1.0867 0.001152 -0.0004 1.0863 |
|
82. B(H 68,C 25) 1.0805 -0.002314 0.0013 1.0818 |
|
83. B(H 69,C 26) 1.0843 0.002230 -0.0013 1.0830 |
|
84. B(H 70,C 33) 1.1131 0.003399 -0.0019 1.1113 |
|
85. A(C 1,C 0,C 27) 119.57 -0.011864 0.63 120.20 |
|
86. A(C 27,C 0,H 43) 119.95 0.010290 -0.57 119.37 |
|
87. A(C 1,C 0,H 43) 119.99 0.001659 -0.07 119.93 |
|
88. A(C 0,C 1,C 2) 118.92 -0.010373 0.61 119.53 |
|
89. A(C 0,C 1,H 44) 120.79 0.004451 -0.26 120.53 |
|
90. A(C 2,C 1,H 44) 120.08 0.006199 -0.37 119.71 |
|
91. A(C 33,C 2,H 45) 114.57 0.000628 -0.02 114.54 |
|
92. A(C 3,C 2,C 33) 105.60 -0.014914 0.77 106.37 |
|
93. A(C 1,C 2,H 45) 103.95 -0.002882 0.17 104.11 |
|
94. A(C 1,C 2,C 33) 102.02 0.015457 -0.82 101.20 |
|
95. A(C 1,C 2,C 3) 124.86 -0.002953 0.16 125.02 |
|
96. A(C 3,C 2,H 45) 106.30 0.005134 -0.28 106.02 |
|
97. A(C 2,C 3,C 4) 104.56 -0.009273 0.55 105.11 |
|
98. A(C 4,C 3,H 46) 111.39 0.004345 -0.30 111.09 |
|
99. A(C 2,C 3,H 47) 109.21 -0.000539 -0.03 109.19 |
|
100. A(C 4,C 3,H 47) 109.83 -0.000735 0.13 109.96 |
|
101. A(C 2,C 3,H 46) 113.46 0.007742 -0.44 113.02 |
|
102. A(H 46,C 3,H 47) 108.32 -0.001830 0.11 108.43 |
|
103. A(C 3,C 4,H 48) 94.59 0.006967 -0.24 94.35 |
|
104. A(C 3,C 4,H 49) 126.88 -0.001905 -0.04 126.84 |
|
105. A(C 5,C 4,H 48) 107.79 0.006010 -0.47 107.32 |
|
106. A(C 3,C 4,C 5) 104.10 -0.000455 0.06 104.16 |
|
107. A(H 48,C 4,H 49) 86.87 -0.014032 0.99 87.86 |
|
108. A(C 5,C 4,H 49) 125.91 0.003512 -0.17 125.74 |
|
109. A(C 4,C 5,C 6) 149.25 0.000570 -0.28 148.97 |
|
110. A(C 4,C 5,C 32) 97.51 0.003205 -0.08 97.43 |
|
111. A(C 6,C 5,C 32) 98.65 -0.007278 0.60 99.25 |
|
112. A(C 7,C 6,C 35) 103.59 -0.004627 0.42 104.01 |
|
113. A(C 5,C 6,C 35) 112.78 0.004884 -0.15 112.62 |
|
114. A(C 5,C 6,C 7) 119.66 0.006391 -0.48 119.18 |
|
115. A(C 6,C 7,H 51) 111.23 0.002395 -0.14 111.09 |
|
116. A(C 8,C 7,H 50) 111.82 -0.001570 0.04 111.86 |
|
117. A(C 6,C 7,H 50) 113.29 0.006512 -0.43 112.86 |
|
118. A(C 6,C 7,C 8) 109.68 -0.001087 0.03 109.71 |
|
119. A(H 50,C 7,H 51) 105.20 -0.002783 0.20 105.40 |
|
120. A(C 8,C 7,H 51) 105.25 -0.004241 0.37 105.62 |
|
121. A(C 7,C 8,C 9) 105.77 0.000370 0.03 105.79 |
|
122. A(C 9,C 8,H 52) 108.96 -0.004852 0.32 109.28 |
|
123. A(C 7,C 8,H 52) 114.45 0.009047 -0.62 113.84 |
|
124. A(C 9,C 8,H 53) 109.82 -0.000259 -0.00 109.82 |
|
125. A(H 52,C 8,H 53) 108.47 0.000038 0.01 108.47 |
|
126. A(C 7,C 8,H 53) 109.32 -0.004571 0.27 109.59 |
|
127. A(C 8,C 9,H 55) 113.55 -0.004826 0.32 113.87 |
|
128. A(C 10,C 9,H 55) 112.31 0.005157 -0.22 112.09 |
|
129. A(C 8,C 9,C 10) 106.21 -0.013506 0.79 107.00 |
|
130. A(C 10,C 9,H 54) 110.07 0.010459 -0.74 109.33 |
|
131. A(C 8,C 9,H 54) 110.44 0.010123 -0.63 109.81 |
|
132. A(H 54,C 9,H 55) 104.31 -0.005936 0.40 104.71 |
|
133. A(C 11,C 10,C 35) 114.88 0.008597 -0.51 114.37 |
|
134. A(C 9,C 10,C 35) 115.76 0.010346 -0.59 115.17 |
|
135. A(C 9,C 10,C 11) 110.97 -0.017625 1.10 112.07 |
|
136. A(C 10,C 11,C 37) 111.33 -0.005484 0.49 111.82 |
|
137. A(C 12,C 11,C 37) 126.36 0.013477 -0.80 125.56 |
|
138. A(C 10,C 11,C 12) 115.43 -0.010253 0.52 115.94 |
|
139. A(H 56,C 12,H 57) 103.71 -0.001998 0.15 103.86 |
|
140. A(C 13,C 12,H 57) 107.54 -0.003606 0.24 107.78 |
|
141. A(C 11,C 12,C 13) 113.71 -0.003957 0.29 114.00 |
|
142. A(C 11,C 12,H 57) 108.60 0.004349 -0.28 108.33 |
|
143. A(C 13,C 12,H 56) 112.90 0.003334 -0.27 112.63 |
|
144. A(C 11,C 12,H 56) 109.79 0.002032 -0.15 109.64 |
|
145. A(C 12,C 13,C 14) 115.83 -0.003803 0.17 116.00 |
|
146. A(H 58,C 13,H 59) 106.74 0.000294 -0.02 106.71 |
|
147. A(C 12,C 13,H 59) 108.52 -0.003173 0.22 108.74 |
|
148. A(C 14,C 13,H 59) 110.83 0.006256 -0.39 110.44 |
|
149. A(C 14,C 13,H 58) 107.12 0.001712 -0.08 107.03 |
|
150. A(C 12,C 13,H 58) 107.37 -0.001138 0.11 107.48 |
|
151. A(C 13,C 14,C 15) 116.49 -0.003612 0.21 116.70 |
|
152. A(C 15,C 14,C 38) 120.40 0.005904 -0.31 120.09 |
|
153. A(C 13,C 14,C 38) 122.75 -0.002485 0.11 122.86 |
|
154. A(C 14,C 15,C 16) 119.38 -0.005673 0.32 119.70 |
|
155. A(C 16,C 15,H 60) 120.28 0.002656 -0.15 120.13 |
|
156. A(C 14,C 15,H 60) 120.31 0.002998 -0.17 120.14 |
|
157. A(C 15,C 16,H 61) 118.33 -0.003327 0.21 118.54 |
|
158. A(C 17,C 16,H 61) 120.87 0.005253 -0.30 120.57 |
|
159. A(C 15,C 16,C 17) 120.73 -0.002025 0.09 120.82 |
|
160. A(C 18,C 17,C 39) 119.13 -0.011268 0.68 119.81 |
|
161. A(C 16,C 17,C 39) 121.79 0.006252 -0.40 121.39 |
|
162. A(C 16,C 17,C 18) 119.07 0.005034 -0.28 118.79 |
|
163. A(C 19,C 18,H 62) 109.14 0.002739 -0.17 108.97 |
|
164. A(C 19,C 18,H 63) 110.23 0.001256 -0.06 110.17 |
|
165. A(H 62,C 18,H 63) 105.05 -0.001574 0.10 105.15 |
|
166. A(C 17,C 18,H 63) 108.99 -0.000201 0.00 108.99 |
|
167. A(C 17,C 18,H 62) 106.31 -0.000513 0.03 106.34 |
|
168. A(C 17,C 18,C 19) 116.46 -0.001765 0.10 116.56 |
|
169. A(C 20,C 19,H 65) 107.34 -0.000666 0.02 107.36 |
|
170. A(C 20,C 19,H 64) 110.26 0.000698 -0.07 110.19 |
|
171. A(C 18,C 19,C 20) 118.80 0.009345 -0.57 118.23 |
|
172. A(C 18,C 19,H 64) 107.52 -0.007136 0.47 107.99 |
|
173. A(H 64,C 19,H 65) 106.56 0.001815 -0.11 106.45 |
|
174. A(C 18,C 19,H 65) 105.65 -0.004695 0.31 105.97 |
|
175. A(C 19,C 20,C 21) 122.77 0.022576 -1.33 121.43 |
|
176. A(C 21,C 20,C 40) 119.21 -0.011140 0.63 119.84 |
|
177. A(C 19,C 20,C 40) 118.03 -0.011449 0.70 118.73 |
|
178. A(C 20,C 21,C 22) 126.27 0.012152 -0.80 125.47 |
|
179. A(C 22,C 21,H 66) 116.78 -0.006221 0.40 117.18 |
|
180. A(C 20,C 21,H 66) 116.86 -0.006150 0.42 117.28 |
|
181. A(C 21,C 22,C 23) 133.49 0.036072 -2.29 131.20 |
|
182. A(C 23,C 22,C 42) 113.24 -0.023905 1.51 114.75 |
|
183. A(C 21,C 22,C 42) 113.27 -0.012190 0.77 114.05 |
|
184. A(C 22,C 23,C 24) 129.54 0.018791 -1.20 128.34 |
|
185. A(C 24,C 23,H 67) 114.31 -0.011746 0.76 115.08 |
|
186. A(C 22,C 23,H 67) 116.11 -0.007218 0.45 116.56 |
|
187. A(C 23,C 24,C 29) 112.83 -0.013918 0.98 113.81 |
|
188. A(C 23,C 24,C 25) 135.83 0.033643 -2.18 133.65 |
|
189. A(C 25,C 24,C 29) 111.34 -0.019729 1.20 112.54 |
|
190. A(C 24,C 25,C 26) 128.02 0.017322 -1.06 126.96 |
|
191. A(C 26,C 25,H 68) 114.32 -0.011508 0.75 115.07 |
|
192. A(C 24,C 25,H 68) 117.60 -0.005703 0.31 117.91 |
|
193. A(C 25,C 26,C 27) 119.55 -0.003104 0.20 119.75 |
|
194. A(C 27,C 26,H 69) 118.43 -0.007951 0.44 118.87 |
|
195. A(C 25,C 26,H 69) 121.85 0.010848 -0.63 121.22 |
|
196. A(C 26,C 27,C 28) 111.51 -0.017333 1.06 112.57 |
|
197. A(C 0,C 27,C 28) 118.55 0.020690 -1.20 117.35 |
|
198. A(C 0,C 27,C 26) 129.23 -0.003398 0.13 129.36 |
|
199. A(C 29,C 28,C 33) 119.47 -0.009010 0.51 119.97 |
|
200. A(C 27,C 28,C 33) 109.48 -0.015282 1.00 110.47 |
|
201. A(C 27,C 28,C 29) 131.05 0.024278 -1.50 129.55 |
|
202. A(C 28,C 29,C 30) 125.36 0.013451 -0.82 124.55 |
|
203. A(C 24,C 29,C 30) 117.05 -0.011220 0.66 117.71 |
|
204. A(C 24,C 29,C 28) 117.58 -0.002288 0.16 117.74 |
|
205. A(C 31,C 30,C 42) 113.92 -0.019930 1.25 115.17 |
|
206. A(C 29,C 30,C 42) 130.07 0.036000 -2.25 127.82 |
|
207. A(C 29,C 30,C 31) 115.61 -0.016492 1.04 116.65 |
|
208. A(C 32,C 31,C 34) 119.43 -0.002734 0.28 119.71 |
|
209. A(C 30,C 31,C 34) 123.21 0.002737 -0.33 122.87 |
|
210. A(C 30,C 31,C 32) 116.59 0.000399 0.03 116.63 |
|
211. A(C 31,C 32,C 33) 131.59 0.021020 -1.41 130.19 |
|
212. A(C 5,C 32,C 33) 112.09 -0.016965 1.21 113.30 |
|
213. A(C 5,C 32,C 31) 111.72 -0.002724 0.11 111.84 |
|
214. A(C 28,C 33,C 32) 107.68 -0.011499 0.81 108.49 |
|
215. A(C 2,C 33,C 32) 121.61 0.017749 -1.10 120.52 |
|
216. A(C 2,C 33,C 28) 110.93 -0.003609 0.06 110.99 |
|
217. A(C 32,C 33,H 70) 100.34 -0.009202 0.62 100.96 |
|
218. A(C 28,C 33,H 70) 110.97 0.004268 -0.23 110.73 |
|
219. A(C 2,C 33,H 70) 104.58 0.002520 -0.15 104.43 |
|
220. A(C 35,C 34,C 36) 116.59 -0.008926 0.52 117.11 |
|
221. A(C 31,C 34,C 36) 122.72 0.023355 -1.29 121.43 |
|
222. A(C 31,C 34,C 35) 115.62 -0.016245 0.92 116.54 |
|
223. A(C 10,C 35,C 34) 114.12 -0.000531 0.15 114.27 |
|
224. A(C 6,C 35,C 34) 110.60 0.001751 -0.20 110.40 |
|
225. A(C 6,C 35,C 10) 118.88 -0.002226 0.17 119.05 |
|
226. A(C 37,C 36,C 41) 124.22 0.010908 -0.67 123.56 |
|
227. A(C 34,C 36,C 41) 115.39 -0.012568 0.80 116.19 |
|
228. A(C 34,C 36,C 37) 119.50 0.001130 -0.09 119.41 |
|
229. A(C 36,C 37,C 38) 120.29 0.012092 -0.65 119.64 |
|
230. A(C 11,C 37,C 38) 118.80 -0.006275 0.38 119.18 |
|
231. A(C 11,C 37,C 36) 118.93 -0.006430 0.32 119.25 |
|
232. A(C 37,C 38,C 39) 117.46 -0.008053 0.47 117.92 |
|
233. A(C 14,C 38,C 39) 121.03 0.004334 -0.27 120.76 |
|
234. A(C 14,C 38,C 37) 120.82 0.003463 -0.18 120.64 |
|
235. A(C 38,C 39,C 40) 120.37 -0.004317 0.22 120.59 |
|
236. A(C 17,C 39,C 40) 123.02 0.013173 -0.78 122.24 |
|
237. A(C 17,C 39,C 38) 116.11 -0.009167 0.58 116.69 |
|
238. A(C 39,C 40,C 41) 121.54 0.005923 -0.37 121.17 |
|
239. A(C 20,C 40,C 41) 116.51 -0.007384 0.46 116.97 |
|
240. A(C 20,C 40,C 39) 121.51 0.001137 -0.07 121.44 |
|
241. A(C 40,C 41,C 42) 123.09 0.020392 -1.18 121.92 |
|
242. A(C 36,C 41,C 42) 121.47 -0.003531 0.16 121.63 |
|
243. A(C 36,C 41,C 40) 115.06 -0.017394 1.06 116.12 |
|
244. A(C 30,C 42,C 41) 122.78 0.009176 -0.53 122.25 |
|
245. A(C 22,C 42,C 41) 120.50 -0.002766 0.18 120.68 |
|
246. A(C 22,C 42,C 30) 116.45 -0.006720 0.37 116.83 |
|
247. D(C 2,C 1,C 0,C 27) 15.93 0.000895 -0.15 15.78 |
|
248. D(H 44,C 1,C 0,C 27) -158.79 -0.002859 0.12 -158.67 |
|
249. D(H 44,C 1,C 0,H 43) 13.17 -0.001332 0.01 13.19 |
|
250. D(C 2,C 1,C 0,H 43) -172.11 0.002422 -0.26 -172.37 |
|
251. D(C 3,C 2,C 1,H 44) -39.47 -0.008566 0.52 -38.95 |
|
252. D(C 33,C 2,C 1,C 0) 26.86 -0.004023 0.38 27.24 |
|
253. D(C 33,C 2,C 1,H 44) -158.38 -0.000383 0.11 -158.27 |
|
254. D(H 45,C 2,C 1,H 44) 82.22 -0.006228 0.41 82.63 |
|
255. D(H 45,C 2,C 1,C 0) -92.54 -0.009868 0.67 -91.86 |
|
256. D(C 3,C 2,C 1,C 0) 145.77 -0.012206 0.79 146.56 |
|
257. D(H 46,C 3,C 2,C 33) -166.08 0.004945 -0.34 -166.41 |
|
258. D(C 4,C 3,C 2,C 33) -44.51 0.008514 -0.58 -45.09 |
|
259. D(C 4,C 3,C 2,C 1) -161.77 0.002814 -0.27 -162.04 |
|
260. D(H 47,C 3,C 2,C 33) 72.99 0.002509 -0.16 72.83 |
|
261. D(H 46,C 3,C 2,C 1) 76.67 -0.000755 -0.02 76.64 |
|
262. D(H 47,C 3,C 2,H 45) -164.91 -0.001887 0.07 -164.84 |
|
263. D(C 4,C 3,C 2,H 45) 77.59 0.004119 -0.35 77.23 |
|
264. D(H 47,C 3,C 2,C 1) -44.27 -0.003191 0.15 -44.11 |
|
265. D(H 46,C 3,C 2,H 45) -43.98 0.000549 -0.11 -44.08 |
|
266. D(H 48,C 4,C 3,C 2) -34.53 -0.012050 0.76 -33.77 |
|
267. D(C 5,C 4,C 3,C 2) 75.11 -0.003787 0.21 75.32 |
|
268. D(H 48,C 4,C 3,H 47) -151.61 -0.006086 0.44 -151.17 |
|
269. D(H 49,C 4,C 3,C 2) -124.06 0.000442 -0.30 -124.36 |
|
270. D(H 49,C 4,C 3,H 46) -1.14 0.006390 -0.65 -1.79 |
|
271. D(H 49,C 4,C 3,H 47) 118.86 0.006406 -0.62 118.24 |
|
272. D(C 5,C 4,C 3,H 46) -161.97 0.002161 -0.14 -162.11 |
|
273. D(C 5,C 4,C 3,H 47) -41.96 0.002177 -0.11 -42.08 |
|
274. D(H 48,C 4,C 3,H 46) 88.39 -0.006102 0.41 88.80 |
|
275. D(C 6,C 5,C 4,H 48) -107.62 -0.009791 0.59 -107.04 |
|
276. D(C 6,C 5,C 4,H 49) -8.32 -0.021917 1.44 -6.88 |
|
277. D(C 6,C 5,C 4,C 3) 152.75 -0.019109 0.97 153.72 |
|
278. D(C 32,C 5,C 4,H 48) 13.61 -0.019166 1.46 15.07 |
|
279. D(C 32,C 5,C 4,H 49) 112.91 -0.031292 2.31 115.22 |
|
280. D(C 32,C 5,C 4,C 3) -86.02 -0.028484 1.84 -84.18 |
|
281. D(C 35,C 6,C 5,C 4) 39.49 -0.036168 2.44 41.93 |
|
282. D(C 35,C 6,C 5,C 32) -81.47 -0.029244 1.73 -79.74 |
|
283. D(C 7,C 6,C 5,C 4) 161.66 -0.032765 2.49 164.15 |
|
284. D(C 7,C 6,C 5,C 32) 40.70 -0.025841 1.78 42.47 |
|
285. D(H 51,C 7,C 6,C 35) 59.46 0.000287 0.08 59.54 |
|
286. D(H 50,C 7,C 6,C 5) 51.14 -0.004377 0.12 51.26 |
|
287. D(C 8,C 7,C 6,C 35) -56.56 0.004727 -0.31 -56.87 |
|
288. D(C 8,C 7,C 6,C 5) 176.86 -0.002426 -0.13 176.73 |
|
289. D(H 51,C 7,C 6,C 5) -67.12 -0.006866 0.26 -66.87 |
|
290. D(H 50,C 7,C 6,C 35) 177.72 0.002776 -0.06 177.67 |
|
291. D(H 53,C 8,C 7,H 51) -172.46 -0.001039 0.05 -172.41 |
|
292. D(H 53,C 8,C 7,H 50) 73.84 0.005342 -0.41 73.43 |
|
293. D(H 52,C 8,C 7,H 51) 65.67 -0.003937 0.26 65.93 |
|
294. D(H 52,C 8,C 7,C 6) -174.59 -0.004078 0.32 -174.27 |
|
295. D(H 52,C 8,C 7,H 50) -48.04 0.002444 -0.20 -48.23 |
|
296. D(C 9,C 8,C 7,H 51) -54.28 -0.003463 0.20 -54.08 |
|
297. D(H 53,C 8,C 7,C 6) -52.71 -0.001180 0.11 -52.60 |
|
298. D(C 9,C 8,C 7,H 50) -167.98 0.002918 -0.26 -168.24 |
|
299. D(C 9,C 8,C 7,C 6) 65.47 -0.003604 0.26 65.73 |
|
300. D(H 55,C 9,C 8,H 53) -68.52 0.000965 -0.06 -68.58 |
|
301. D(H 55,C 9,C 8,C 7) 173.63 0.006280 -0.40 173.24 |
|
302. D(H 55,C 9,C 8,H 52) 50.15 -0.002046 0.14 50.29 |
|
303. D(H 54,C 9,C 8,H 52) -66.61 0.001684 -0.14 -66.75 |
|
304. D(H 54,C 9,C 8,H 53) 174.72 0.004695 -0.34 174.37 |
|
305. D(C 10,C 9,C 8,H 53) 55.40 -0.005344 0.41 55.81 |
|
306. D(H 54,C 9,C 8,C 7) 56.87 0.010009 -0.68 56.19 |
|
307. D(C 10,C 9,C 8,H 52) 174.07 -0.008355 0.61 174.68 |
|
308. D(C 10,C 9,C 8,C 7) -62.45 -0.000030 0.07 -62.37 |
|
309. D(C 11,C 10,C 9,C 8) -168.94 0.020562 -1.38 -170.32 |
|
310. D(C 11,C 10,C 9,H 54) 71.50 0.010707 -0.70 70.80 |
|
311. D(C 35,C 10,C 9,H 55) -177.50 0.003493 -0.39 -177.89 |
|
312. D(C 35,C 10,C 9,C 8) 57.81 0.015720 -1.19 56.62 |
|
313. D(C 11,C 10,C 9,H 55) -44.25 0.008334 -0.58 -44.83 |
|
314. D(C 35,C 10,C 9,H 54) -61.75 0.005865 -0.50 -62.25 |
|
315. D(C 37,C 11,C 10,C 35) 54.71 0.016717 -1.19 53.52 |
|
316. D(C 37,C 11,C 10,C 9) -78.98 0.010897 -0.94 -79.92 |
|
317. D(C 12,C 11,C 10,C 35) -152.37 0.016811 -1.08 -153.45 |
|
318. D(C 12,C 11,C 10,C 9) 73.94 0.010991 -0.84 73.11 |
|
319. D(H 57,C 12,C 11,C 37) 134.40 -0.006305 0.48 134.88 |
|
320. D(H 57,C 12,C 11,C 10) -13.83 0.001054 -0.15 -13.97 |
|
321. D(H 56,C 12,C 11,C 37) -112.84 -0.005306 0.44 -112.41 |
|
322. D(H 56,C 12,C 11,C 10) 98.93 0.002053 -0.19 98.74 |
|
323. D(C 13,C 12,C 11,C 37) 14.72 -0.002253 0.18 14.90 |
|
324. D(C 13,C 12,C 11,C 10) -133.51 0.005106 -0.45 -133.96 |
|
325. D(H 59,C 13,C 12,H 56) -13.66 0.001415 -0.11 -13.78 |
|
326. D(H 58,C 13,C 12,H 57) -14.91 0.000441 -0.05 -14.96 |
|
327. D(H 58,C 13,C 12,H 56) -128.69 0.003250 -0.25 -128.94 |
|
328. D(H 58,C 13,C 12,C 11) 105.38 0.000946 -0.05 105.32 |
|
329. D(H 59,C 13,C 12,C 11) -139.60 -0.000890 0.08 -139.52 |
|
330. D(C 14,C 13,C 12,H 57) -134.51 0.001501 -0.14 -134.65 |
|
331. D(C 14,C 13,C 12,H 56) 111.70 0.004310 -0.33 111.37 |
|
332. D(H 59,C 13,C 12,H 57) 100.12 -0.001394 0.08 100.20 |
|
333. D(C 14,C 13,C 12,C 11) -14.23 0.002005 -0.14 -14.37 |
|
334. D(C 38,C 14,C 13,H 58) -110.30 0.004527 -0.31 -110.61 |
|
335. D(C 38,C 14,C 13,H 59) 133.63 -0.000116 -0.03 133.60 |
|
336. D(C 15,C 14,C 13,H 58) 62.74 0.003126 -0.20 62.54 |
|
337. D(C 15,C 14,C 13,H 59) -53.33 -0.001517 0.09 -53.25 |
|
338. D(C 38,C 14,C 13,C 12) 9.45 0.001929 -0.13 9.32 |
|
339. D(C 15,C 14,C 13,C 12) -177.51 0.000527 -0.01 -177.52 |
|
340. D(H 60,C 15,C 14,C 38) 176.24 -0.001196 0.09 176.32 |
|
341. D(H 60,C 15,C 14,C 13) 3.02 0.000772 -0.05 2.97 |
|
342. D(C 16,C 15,C 14,C 38) -1.88 -0.000577 0.04 -1.85 |
|
343. D(C 16,C 15,C 14,C 13) -175.10 0.001391 -0.11 -175.20 |
|
344. D(H 61,C 16,C 15,C 14) -178.25 -0.000280 0.02 -178.23 |
|
345. D(C 17,C 16,C 15,H 60) -173.27 0.002248 -0.18 -173.45 |
|
346. D(C 17,C 16,C 15,C 14) 4.84 0.001636 -0.12 4.72 |
|
347. D(H 61,C 16,C 15,H 60) 3.63 0.000332 -0.03 3.60 |
|
348. D(C 39,C 17,C 16,H 61) -177.81 0.001093 -0.08 -177.89 |
|
349. D(C 39,C 17,C 16,C 15) -0.98 -0.001145 0.08 -0.90 |
|
350. D(C 18,C 17,C 16,H 61) 3.24 0.000047 -0.01 3.23 |
|
351. D(C 18,C 17,C 16,C 15) -179.94 -0.002191 0.16 -179.78 |
|
352. D(H 63,C 18,C 17,C 39) 137.77 0.000972 -0.08 137.70 |
|
353. D(H 62,C 18,C 17,C 39) -109.47 -0.001192 0.06 -109.41 |
|
354. D(H 62,C 18,C 17,C 16) 69.51 0.000006 -0.03 69.49 |
|
355. D(H 63,C 18,C 17,C 16) -43.24 0.002169 -0.16 -43.40 |
|
356. D(C 19,C 18,C 17,C 39) 12.34 0.000806 -0.07 12.27 |
|
357. D(C 19,C 18,C 17,C 16) -168.67 0.002004 -0.16 -168.83 |
|
358. D(H 65,C 19,C 18,H 63) 116.81 -0.001732 0.13 116.94 |
|
359. D(H 65,C 19,C 18,C 17) -118.39 -0.002328 0.15 -118.23 |
|
360. D(H 64,C 19,C 18,H 63) 3.30 0.001550 -0.09 3.21 |
|
361. D(H 64,C 19,C 18,H 62) -111.58 0.001191 -0.09 -111.67 |
|
362. D(H 64,C 19,C 18,C 17) 128.11 0.000954 -0.07 128.04 |
|
363. D(C 20,C 19,C 18,H 63) -122.71 -0.000313 0.04 -122.67 |
|
364. D(H 65,C 19,C 18,H 62) 1.93 -0.002091 0.13 2.05 |
|
365. D(C 20,C 19,C 18,H 62) 122.41 -0.000672 0.04 122.45 |
|
366. D(C 20,C 19,C 18,C 17) 2.10 -0.000909 0.06 2.16 |
|
367. D(C 40,C 20,C 19,H 65) 104.55 -0.001547 0.12 104.67 |
|
368. D(C 40,C 20,C 19,H 64) -139.75 0.000601 -0.05 -139.80 |
|
369. D(C 40,C 20,C 19,C 18) -15.07 -0.001069 0.07 -15.00 |
|
370. D(C 21,C 20,C 19,H 65) -75.82 -0.003900 0.30 -75.52 |
|
371. D(C 21,C 20,C 19,H 64) 39.88 -0.001751 0.14 40.02 |
|
372. D(C 21,C 20,C 19,C 18) 164.57 -0.003421 0.25 164.82 |
|
373. D(C 22,C 21,C 20,C 19) -177.11 0.005172 -0.42 -177.53 |
|
374. D(H 66,C 21,C 20,C 40) 179.16 -0.002098 0.15 179.31 |
|
375. D(H 66,C 21,C 20,C 19) -0.47 0.000280 -0.04 -0.51 |
|
376. D(C 22,C 21,C 20,C 40) 2.52 0.002794 -0.23 2.29 |
|
377. D(C 42,C 22,C 21,H 66) 173.15 -0.000529 0.03 173.18 |
|
378. D(C 42,C 22,C 21,C 20) -10.21 -0.005416 0.41 -9.79 |
|
379. D(C 23,C 22,C 21,H 66) -7.45 -0.003801 0.28 -7.17 |
|
380. D(C 23,C 22,C 21,C 20) 169.19 -0.008688 0.66 169.86 |
|
381. D(H 67,C 23,C 22,C 42) -177.37 -0.002469 0.16 -177.20 |
|
382. D(H 67,C 23,C 22,C 21) 3.23 0.000749 -0.08 3.15 |
|
383. D(C 24,C 23,C 22,C 42) 5.16 0.003074 -0.27 4.89 |
|
384. D(C 24,C 23,C 22,C 21) -174.24 0.006293 -0.51 -174.75 |
|
385. D(C 29,C 24,C 23,H 67) 172.16 -0.002078 0.14 172.30 |
|
386. D(C 29,C 24,C 23,C 22) -10.33 -0.007463 0.56 -9.77 |
|
387. D(C 25,C 24,C 23,H 67) -7.99 -0.004148 0.31 -7.68 |
|
388. D(C 25,C 24,C 23,C 22) 169.53 -0.009533 0.73 170.26 |
|
389. D(H 68,C 25,C 24,C 29) -176.99 0.000184 -0.05 -177.04 |
|
390. D(H 68,C 25,C 24,C 23) 3.15 0.002227 -0.21 2.94 |
|
391. D(C 26,C 25,C 24,C 29) 0.09 0.002627 -0.23 -0.14 |
|
392. D(C 26,C 25,C 24,C 23) -179.77 0.004670 -0.40 -180.17 |
|
393. D(H 69,C 26,C 25,H 68) -7.01 -0.001954 0.16 -6.86 |
|
394. D(H 69,C 26,C 25,C 24) 175.83 -0.004440 0.34 176.17 |
|
395. D(C 27,C 26,C 25,H 68) 168.20 -0.005289 0.37 168.58 |
|
396. D(C 27,C 26,C 25,C 24) -8.95 -0.007775 0.56 -8.39 |
|
397. D(C 28,C 27,C 26,H 69) -174.66 -0.000631 0.03 -174.62 |
|
398. D(C 28,C 27,C 26,C 25) 9.96 0.001697 -0.13 9.84 |
|
399. D(C 0,C 27,C 26,H 69) 15.26 -0.002163 0.16 15.42 |
|
400. D(C 0,C 27,C 26,C 25) -160.12 0.000165 -0.00 -160.12 |
|
401. D(C 28,C 27,C 0,H 43) 161.99 -0.004122 0.31 162.30 |
|
402. D(C 28,C 27,C 0,C 1) -26.05 -0.003298 0.25 -25.80 |
|
403. D(C 26,C 27,C 0,H 43) -28.52 -0.005852 0.37 -28.15 |
|
404. D(C 26,C 27,C 0,C 1) 143.44 -0.005028 0.31 143.75 |
|
405. D(C 33,C 28,C 27,C 26) 175.11 -0.001790 0.12 175.23 |
|
406. D(C 33,C 28,C 27,C 0) -13.63 -0.002599 0.13 -13.50 |
|
407. D(C 29,C 28,C 27,C 26) -4.37 0.000141 -0.06 -4.43 |
|
408. D(C 29,C 28,C 27,C 0) 166.89 -0.000669 -0.06 166.84 |
|
409. D(C 30,C 29,C 28,C 33) -4.52 -0.007335 0.51 -4.01 |
|
410. D(C 30,C 29,C 28,C 27) 174.91 -0.009429 0.71 175.62 |
|
411. D(C 24,C 29,C 28,C 33) 176.42 -0.002894 0.17 176.59 |
|
412. D(C 24,C 29,C 28,C 27) -4.14 -0.004988 0.37 -3.77 |
|
413. D(C 30,C 29,C 24,C 25) -173.38 0.004174 -0.32 -173.70 |
|
414. D(C 30,C 29,C 24,C 23) 6.51 0.002707 -0.21 6.30 |
|
415. D(C 28,C 29,C 24,C 25) 5.75 0.000339 -0.03 5.72 |
|
416. D(C 28,C 29,C 24,C 23) -174.36 -0.001128 0.08 -174.27 |
|
417. D(C 42,C 30,C 29,C 28) -178.02 0.004815 -0.39 -178.41 |
|
418. D(C 42,C 30,C 29,C 24) 1.04 0.000470 -0.05 0.98 |
|
419. D(C 31,C 30,C 29,C 28) -5.82 -0.001426 0.10 -5.73 |
|
420. D(C 31,C 30,C 29,C 24) 173.23 -0.005772 0.43 173.66 |
|
421. D(C 34,C 31,C 30,C 42) 5.03 0.003920 -0.26 4.78 |
|
422. D(C 34,C 31,C 30,C 29) -168.44 0.004655 -0.35 -168.79 |
|
423. D(C 32,C 31,C 30,C 42) 174.91 0.006247 -0.36 174.55 |
|
424. D(C 32,C 31,C 30,C 29) 1.43 0.006981 -0.45 0.98 |
|
425. D(C 33,C 32,C 31,C 34) -174.25 0.002803 -0.21 -174.46 |
|
426. D(C 33,C 32,C 31,C 30) 15.48 -0.000001 -0.06 15.42 |
|
427. D(C 5,C 32,C 31,C 34) -20.73 0.000695 -0.05 -20.78 |
|
428. D(C 5,C 32,C 31,C 30) 168.99 -0.002109 0.11 169.10 |
|
429. D(C 33,C 32,C 5,C 6) -138.43 0.005711 -0.53 -138.97 |
|
430. D(C 33,C 32,C 5,C 4) 67.81 0.007496 -0.51 67.30 |
|
431. D(C 31,C 32,C 5,C 6) 62.66 -0.002512 0.01 62.67 |
|
432. D(C 31,C 32,C 5,C 4) -91.09 -0.000728 0.03 -91.06 |
|
433. D(H 70,C 33,C 32,C 5) 66.39 -0.005984 0.40 66.79 |
|
434. D(C 28,C 33,C 32,C 31) -24.08 -0.008683 0.65 -23.43 |
|
435. D(C 28,C 33,C 32,C 5) -177.52 -0.009468 0.69 -176.82 |
|
436. D(C 2,C 33,C 32,C 5) -47.99 -0.010706 0.64 -47.35 |
|
437. D(H 70,C 33,C 28,C 29) 125.37 -0.008654 0.60 125.97 |
|
438. D(H 70,C 33,C 28,C 27) -54.17 -0.007190 0.45 -53.72 |
|
439. D(C 32,C 33,C 28,C 29) 16.48 0.006014 -0.43 16.05 |
|
440. D(C 32,C 33,C 28,C 27) -163.06 0.007478 -0.58 -163.64 |
|
441. D(C 2,C 33,C 28,C 29) -118.83 -0.005148 0.31 -118.52 |
|
442. D(C 2,C 33,C 28,C 27) 61.63 -0.003684 0.17 61.79 |
|
443. D(H 70,C 33,C 2,H 45) 163.71 0.000050 -0.01 163.70 |
|
444. D(H 70,C 33,C 2,C 3) -79.68 -0.003030 0.14 -79.54 |
|
445. D(H 70,C 33,C 2,C 1) 52.10 -0.005731 0.28 52.38 |
|
446. D(C 32,C 33,C 2,H 45) -84.09 -0.000426 0.09 -84.00 |
|
447. D(C 32,C 33,C 2,C 3) 32.52 -0.003506 0.24 32.76 |
|
448. D(C 2,C 33,C 32,C 31) 105.45 -0.009921 0.59 106.04 |
|
449. D(C 32,C 33,C 2,C 1) 164.30 -0.006207 0.38 164.68 |
|
450. D(C 28,C 33,C 2,H 45) 44.02 -0.004641 0.32 44.35 |
|
451. D(C 28,C 33,C 2,C 3) 160.63 -0.007721 0.47 161.11 |
|
452. D(H 70,C 33,C 32,C 31) -140.17 -0.005199 0.36 -139.81 |
|
453. D(C 28,C 33,C 2,C 1) -67.59 -0.010422 0.61 -66.98 |
|
454. D(C 36,C 34,C 31,C 32) -169.24 -0.003958 0.19 -169.05 |
|
455. D(C 36,C 34,C 31,C 30) 0.36 -0.001248 0.06 0.42 |
|
456. D(C 35,C 34,C 31,C 32) -15.32 -0.011416 0.73 -14.59 |
|
457. D(C 35,C 34,C 31,C 30) 154.28 -0.008705 0.60 154.88 |
|
458. D(C 10,C 35,C 34,C 31) -135.34 -0.003607 0.01 -135.32 |
|
459. D(C 6,C 35,C 34,C 36) 157.41 -0.003725 0.21 157.62 |
|
460. D(C 6,C 35,C 34,C 31) 1.85 -0.005651 0.22 2.07 |
|
461. D(C 34,C 35,C 10,C 11) -54.39 -0.016765 1.22 -53.17 |
|
462. D(C 34,C 35,C 10,C 9) 77.04 -0.023775 1.74 78.79 |
|
463. D(C 6,C 35,C 10,C 11) 172.21 -0.016427 1.16 173.37 |
|
464. D(C 6,C 35,C 10,C 9) -56.36 -0.023437 1.68 -54.68 |
|
465. D(C 34,C 35,C 6,C 7) -83.75 0.004650 -0.46 -84.21 |
|
466. D(C 34,C 35,C 6,C 5) 47.07 0.012636 -0.86 46.21 |
|
467. D(C 10,C 35,C 6,C 7) 51.15 0.003430 -0.26 50.89 |
|
468. D(C 10,C 35,C 34,C 36) 20.23 -0.001681 0.00 20.23 |
|
469. D(C 10,C 35,C 6,C 5) -178.03 0.011417 -0.66 -178.69 |
|
470. D(C 41,C 36,C 34,C 35) -159.92 0.004563 -0.32 -160.25 |
|
471. D(C 41,C 36,C 34,C 31) -6.24 -0.004615 0.31 -5.93 |
|
472. D(C 37,C 36,C 34,C 35) 9.78 0.002640 -0.16 9.62 |
|
473. D(C 37,C 36,C 34,C 31) 163.46 -0.006538 0.48 163.94 |
|
474. D(C 38,C 37,C 36,C 34) -172.14 0.002544 -0.22 -172.35 |
|
475. D(C 11,C 37,C 36,C 41) 160.36 -0.005732 0.41 160.77 |
|
476. D(C 11,C 37,C 36,C 34) -8.37 -0.000959 0.06 -8.31 |
|
477. D(C 38,C 37,C 11,C 12) -7.99 0.002925 -0.19 -8.19 |
|
478. D(C 38,C 37,C 11,C 10) 141.30 -0.005752 0.44 141.75 |
|
479. D(C 36,C 37,C 11,C 12) -172.00 0.003360 -0.29 -172.29 |
|
480. D(C 38,C 37,C 36,C 41) -3.40 -0.002230 0.13 -3.26 |
|
481. D(C 36,C 37,C 11,C 10) -22.70 -0.005317 0.34 -22.36 |
|
482. D(C 39,C 38,C 37,C 36) -5.63 -0.003044 0.20 -5.43 |
|
483. D(C 39,C 38,C 37,C 11) -169.42 0.000484 -0.07 -169.48 |
|
484. D(C 14,C 38,C 37,C 36) 164.88 -0.004382 0.31 165.19 |
|
485. D(C 14,C 38,C 37,C 11) 1.10 -0.000853 0.04 1.14 |
|
486. D(C 39,C 38,C 14,C 15) -4.99 -0.002502 0.18 -4.81 |
|
487. D(C 39,C 38,C 14,C 13) 167.79 -0.004624 0.33 168.12 |
|
488. D(C 37,C 38,C 14,C 15) -175.17 0.000060 -0.01 -175.17 |
|
489. D(C 37,C 38,C 14,C 13) -2.39 -0.002061 0.15 -2.24 |
|
490. D(C 40,C 39,C 38,C 14) -163.62 0.003603 -0.27 -163.89 |
|
491. D(C 17,C 39,C 38,C 37) 178.98 0.000825 -0.05 178.93 |
|
492. D(C 17,C 39,C 38,C 14) 8.48 0.002257 -0.17 8.32 |
|
493. D(C 40,C 39,C 17,C 18) -14.75 -0.002694 0.18 -14.57 |
|
494. D(C 40,C 39,C 17,C 16) 166.30 -0.003906 0.26 166.56 |
|
495. D(C 38,C 39,C 17,C 18) 173.38 0.000276 -0.02 173.36 |
|
496. D(C 40,C 39,C 38,C 37) 6.87 0.002172 -0.15 6.72 |
|
497. D(C 38,C 39,C 17,C 16) -5.58 -0.000936 0.06 -5.51 |
|
498. D(C 41,C 40,C 20,C 21) 6.75 0.000317 -0.04 6.71 |
|
499. D(C 41,C 40,C 20,C 19) -173.60 -0.001822 0.13 -173.48 |
|
500. D(C 39,C 40,C 20,C 21) -165.68 0.002609 -0.20 -165.88 |
|
501. D(C 39,C 40,C 20,C 19) 13.97 0.000470 -0.04 13.93 |
|
502. D(C 41,C 40,C 39,C 38) 0.50 0.000078 -0.01 0.49 |
|
503. D(C 41,C 40,C 39,C 17) -171.03 0.003463 -0.24 -171.28 |
|
504. D(C 20,C 40,C 39,C 38) 172.55 -0.003353 0.23 172.78 |
|
505. D(C 20,C 40,C 39,C 17) 1.02 0.000033 -0.00 1.01 |
|
506. D(C 42,C 41,C 40,C 39) 164.17 -0.007746 0.55 164.72 |
|
507. D(C 42,C 41,C 40,C 20) -8.26 -0.005063 0.36 -7.90 |
|
508. D(C 36,C 41,C 40,C 39) -8.89 -0.002362 0.16 -8.73 |
|
509. D(C 36,C 41,C 40,C 20) 178.68 0.000321 -0.03 178.65 |
|
510. D(C 42,C 41,C 36,C 37) -162.71 0.006838 -0.49 -163.20 |
|
511. D(C 42,C 41,C 36,C 34) 6.44 0.003511 -0.24 6.20 |
|
512. D(C 40,C 41,C 36,C 37) 10.47 0.003398 -0.23 10.25 |
|
513. D(C 40,C 41,C 36,C 34) 179.63 0.000071 0.03 179.66 |
|
514. D(C 30,C 42,C 41,C 36) -1.09 -0.001290 0.07 -1.02 |
|
515. D(C 22,C 42,C 41,C 40) 0.19 0.001195 -0.10 0.10 |
|
516. D(C 22,C 42,C 41,C 36) 172.82 -0.005302 0.37 173.19 |
|
517. D(C 41,C 42,C 30,C 31) -4.72 -0.003436 0.23 -4.49 |
|
518. D(C 41,C 42,C 30,C 29) 167.58 -0.009465 0.70 168.28 |
|
519. D(C 22,C 42,C 30,C 31) -178.86 0.000248 -0.04 -178.91 |
|
520. D(C 22,C 42,C 30,C 29) -6.56 -0.005781 0.42 -6.13 |
|
521. D(C 41,C 42,C 22,C 23) -171.17 0.003598 -0.28 -171.44 |
|
522. D(C 41,C 42,C 22,C 21) 8.36 0.001383 -0.12 8.24 |
|
523. D(C 30,C 42,C 22,C 23) 3.12 0.000760 -0.06 3.06 |
|
524. D(C 30,C 42,C 41,C 40) -173.72 0.005207 -0.39 -174.11 |
|
525. D(C 30,C 42,C 22,C 21) -177.36 -0.001456 0.10 -177.25 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 4 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.008352 -2.812768 3.258205 |
|
C 5.666940 -1.523716 3.011346 |
|
C 6.720510 -0.431401 3.135031 |
|
C 6.783041 0.877001 2.243854 |
|
C 8.240785 1.418280 2.414837 |
|
C 9.097064 0.471338 1.558804 |
|
C 10.262200 0.254220 0.797350 |
|
C 10.719618 -1.324245 0.425944 |
|
C 11.967689 -1.303985 -0.475717 |
|
C 13.081593 -0.727346 0.374246 |
|
C 12.667149 0.708305 0.746038 |
|
C 13.722715 1.426239 1.355680 |
|
C 14.828246 1.856618 0.450161 |
|
C 16.227074 1.584565 1.003339 |
|
C 16.304222 1.250172 2.478187 |
|
C 17.562449 1.054291 3.003351 |
|
C 17.701085 0.647333 4.323028 |
|
C 16.588261 0.340893 5.093117 |
|
C 16.790650 -0.089743 6.516581 |
|
C 15.553887 -0.672964 7.246594 |
|
C 14.264258 -0.811293 6.469462 |
|
C 13.213978 -1.598669 6.938197 |
|
C 11.968221 -1.832581 6.245758 |
|
C 10.882355 -2.766962 6.513037 |
|
C 9.694007 -3.024182 5.710366 |
|
C 8.648219 -4.029905 5.761815 |
|
C 7.547561 -4.144811 4.903002 |
|
C 7.280231 -3.129640 3.977600 |
|
C 8.300244 -2.209824 3.893360 |
|
C 9.511525 -2.112272 4.662281 |
|
C 10.551365 -1.154592 4.422674 |
|
C 10.409898 -0.341069 3.282363 |
|
C 9.260667 -0.535908 2.512750 |
|
C 8.024121 -1.232229 2.831976 |
|
C 11.478367 0.501279 2.777681 |
|
C 11.433296 0.821408 1.405985 |
|
C 12.746903 0.545389 3.410539 |
|
C 13.860553 1.099331 2.710103 |
|
C 15.159757 0.999851 3.268380 |
|
C 15.283423 0.448907 4.572798 |
|
C 14.134884 -0.126066 5.241568 |
|
C 12.863415 -0.165144 4.613696 |
|
C 11.779320 -1.016708 5.111428 |
|
H 5.302490 -3.606450 3.054066 |
|
H 4.634871 -1.255115 2.815636 |
|
H 6.627456 -0.085166 4.177516 |
|
H 6.048713 1.628706 2.537127 |
|
H 6.604711 0.608858 1.200313 |
|
H 8.333377 1.077864 3.486591 |
|
H 8.534079 2.418057 2.749993 |
|
H 9.910453 -1.907237 -0.013706 |
|
H 11.017749 -1.875093 1.333499 |
|
H 12.266154 -2.292270 -0.840521 |
|
H 11.786860 -0.658400 -1.335505 |
|
H 13.196365 -1.322616 1.292580 |
|
H 14.067330 -0.760803 -0.104263 |
|
H 14.684441 2.903418 0.166068 |
|
H 14.730112 1.310052 -0.499095 |
|
H 16.636389 0.725101 0.456861 |
|
H 16.869022 2.439504 0.771428 |
|
H 18.441345 1.188890 2.378892 |
|
H 18.700297 0.527016 4.725619 |
|
H 17.141138 0.797574 7.060999 |
|
H 17.624299 -0.799853 6.559249 |
|
H 15.839752 -1.636303 7.678101 |
|
H 15.356993 -0.000994 8.090459 |
|
H 13.362456 -2.117069 7.882399 |
|
H 10.975586 -3.377492 7.406695 |
|
H 8.677172 -4.749805 6.568729 |
|
H 6.852807 -4.971269 4.988065 |
|
H 7.816173 -1.746011 1.868811 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.354140 -5.315362 6.157116 |
|
1 C 6.0000 0 12.011 10.708965 -2.879406 5.690619 |
|
2 C 6.0000 0 12.011 12.699922 -0.815229 5.924350 |
|
3 C 6.0000 0 12.011 12.818090 1.657292 4.240269 |
|
4 C 6.0000 0 12.011 15.572826 2.680160 4.563380 |
|
5 C 6.0000 0 12.011 17.190960 0.890699 2.945713 |
|
6 C 6.0000 0 12.011 19.392748 0.480407 1.506774 |
|
7 C 6.0000 0 12.011 20.257142 -2.502460 0.804917 |
|
8 C 6.0000 0 12.011 22.615655 -2.464174 -0.898974 |
|
9 C 6.0000 0 12.011 24.720627 -1.374485 0.707222 |
|
10 C 6.0000 0 12.011 23.937442 1.338503 1.409807 |
|
11 C 6.0000 0 12.011 25.932173 2.695201 2.561863 |
|
12 C 6.0000 0 12.011 28.021325 3.508500 0.850681 |
|
13 C 6.0000 0 12.011 30.664725 2.994393 1.896036 |
|
14 C 6.0000 0 12.011 30.810514 2.362482 4.683094 |
|
15 C 6.0000 0 12.011 33.188219 1.992321 5.675511 |
|
16 C 6.0000 0 12.011 33.450203 1.223283 8.169340 |
|
17 C 6.0000 0 12.011 31.347270 0.644194 9.624596 |
|
18 C 6.0000 0 12.011 31.729730 -0.169589 12.314554 |
|
19 C 6.0000 0 12.011 29.392586 -1.271717 13.694077 |
|
20 C 6.0000 0 12.011 26.955541 -1.533121 12.225511 |
|
21 C 6.0000 0 12.011 24.970800 -3.021047 13.111293 |
|
22 C 6.0000 0 12.011 22.616661 -3.463077 11.802773 |
|
23 C 6.0000 0 12.011 20.564670 -5.228801 12.307856 |
|
24 C 6.0000 0 12.011 18.319019 -5.714876 10.791029 |
|
25 C 6.0000 0 12.011 16.342766 -7.615418 10.888252 |
|
26 C 6.0000 0 12.011 14.262824 -7.832558 9.265330 |
|
27 C 6.0000 0 12.011 13.757643 -5.914163 7.516575 |
|
28 C 6.0000 0 12.011 15.685188 -4.175962 7.357383 |
|
29 C 6.0000 0 12.011 17.974177 -3.991616 8.810433 |
|
30 C 6.0000 0 12.011 19.939190 -2.181862 8.357643 |
|
31 C 6.0000 0 12.011 19.671857 -0.644526 6.202767 |
|
32 C 6.0000 0 12.011 17.500125 -1.012719 4.748410 |
|
33 C 6.0000 0 12.011 15.163391 -2.328576 5.351658 |
|
34 C 6.0000 0 12.011 21.690970 0.947279 5.249057 |
|
35 C 6.0000 0 12.011 21.605799 1.552236 2.656926 |
|
36 C 6.0000 0 12.011 24.088156 1.030636 6.444986 |
|
37 C 6.0000 0 12.011 26.192650 2.077435 5.121352 |
|
38 C 6.0000 0 12.011 28.647788 1.889444 6.176343 |
|
39 C 6.0000 0 12.011 28.881483 0.848311 8.641336 |
|
40 C 6.0000 0 12.011 26.711060 -0.238231 9.905127 |
|
41 C 6.0000 0 12.011 24.308332 -0.312078 8.718623 |
|
42 C 6.0000 0 12.011 22.259689 -1.921299 9.659199 |
|
43 H 1.0000 0 1.008 10.020254 -6.815203 5.771349 |
|
44 H 1.0000 0 1.008 8.758636 -2.371824 5.320781 |
|
45 H 1.0000 0 1.008 12.524077 -0.160940 7.894362 |
|
46 H 1.0000 0 1.008 11.430411 3.077808 4.794475 |
|
47 H 1.0000 0 1.008 12.481096 1.150575 2.268262 |
|
48 H 1.0000 0 1.008 15.747800 2.036868 6.588703 |
|
49 H 1.0000 0 1.008 16.127073 4.569465 5.196733 |
|
50 H 1.0000 0 1.008 18.728042 -3.604155 -0.025900 |
|
51 H 1.0000 0 1.008 20.820528 -3.543412 2.519949 |
|
52 H 1.0000 0 1.008 23.179671 -4.331762 -1.588354 |
|
53 H 1.0000 0 1.008 22.273938 -1.244195 -2.523739 |
|
54 H 1.0000 0 1.008 24.937515 -2.499383 2.442622 |
|
55 H 1.0000 0 1.008 26.583401 -1.437709 -0.197029 |
|
56 H 1.0000 0 1.008 27.749572 5.486665 0.313823 |
|
57 H 1.0000 0 1.008 27.835877 2.475639 -0.943152 |
|
58 H 1.0000 0 1.008 31.438219 1.370243 0.863341 |
|
59 H 1.0000 0 1.008 31.877832 4.609994 1.457787 |
|
60 H 1.0000 0 1.008 34.849092 2.246676 4.495455 |
|
61 H 1.0000 0 1.008 35.338440 0.995917 8.930125 |
|
62 H 1.0000 0 1.008 32.392056 1.507196 13.343354 |
|
63 H 1.0000 0 1.008 33.305098 -1.511503 12.395185 |
|
64 H 1.0000 0 1.008 29.932793 -3.092165 14.509508 |
|
65 H 1.0000 0 1.008 29.020511 -0.001878 15.288752 |
|
66 H 1.0000 0 1.008 25.251383 -4.000680 14.895576 |
|
67 H 1.0000 0 1.008 20.740852 -6.382535 13.996624 |
|
68 H 1.0000 0 1.008 16.397478 -8.975830 12.413099 |
|
69 H 1.0000 0 1.008 12.949928 -9.394337 9.426076 |
|
70 H 1.0000 0 1.008 14.770426 -3.299483 3.531542 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:10.888 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.58325905040876 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -107.9405691 -0.107941E+03 0.292E-01 0.67 0.0 T |
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2 -107.9348968 0.567235E-02 0.325E-01 0.66 1.0 T |
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3 -107.9397059 -0.480910E-02 0.208E-01 0.67 1.0 T |
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4 -107.9373074 0.239843E-02 0.225E-01 0.68 1.0 T |
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5 -107.9418781 -0.457068E-02 0.403E-02 0.67 1.0 T |
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6 -107.9420062 -0.128081E-03 0.707E-03 0.67 1.7 T |
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7 -107.9420085 -0.229944E-05 0.441E-03 0.67 2.7 T |
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8 -107.9420091 -0.610175E-06 0.281E-03 0.67 4.2 T |
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9 -107.9420095 -0.383948E-06 0.135E-03 0.67 8.8 T |
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10 -107.9420096 -0.100969E-06 0.474E-04 0.67 25.0 T |
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11 -107.9420096 -0.142337E-07 0.191E-04 0.67 62.2 T |
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*** convergence criteria satisfied after 11 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6630396 -18.0422 |
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... ... ... ... |
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94 2.0000 -0.3833481 -10.4314 |
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95 2.0000 -0.3771799 -10.2636 |
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96 2.0000 -0.3658035 -9.9540 |
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97 2.0000 -0.3573275 -9.7234 |
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98 2.0000 -0.3386922 -9.2163 |
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99 2.0000 -0.3208978 -8.7321 |
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100 2.0000 -0.3171567 -8.6303 (HOMO) |
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101 0.0000 -0.2926228 -7.9627 (LUMO) |
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102 -0.2811656 -7.6509 |
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103 -0.2593634 -7.0576 |
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104 -0.2429886 -6.6121 |
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105 -0.2411436 -6.5619 |
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... ... ... |
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200 0.7175237 19.5248 |
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------------------------------------------------------------- |
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HL-Gap 0.0245339 Eh 0.6676 eV |
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Fermi-level -0.3048806 Eh -8.2962 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.173 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.357%) |
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Dispersion ... 0 min, 0.002 sec ( 0.910%) |
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classical contributions ... 0 min, 0.000 sec ( 0.202%) |
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integral evaluation ... 0 min, 0.023 sec ( 13.229%) |
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iterations ... 0 min, 0.072 sec ( 41.593%) |
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molecular gradient ... 0 min, 0.075 sec ( 43.191%) |
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printout ... 0 min, 0.001 sec ( 0.510%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.130406318757 Eh :: |
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:: gradient norm 0.133363721543 Eh/a0 :: |
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:: HOMO-LUMO gap 0.667600341521 eV :: |
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::.................................................:: |
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:: SCC energy -107.942009611415 Eh :: |
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:: -> isotropic ES 0.006522600076 Eh :: |
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:: -> anisotropic ES 0.013282726937 Eh :: |
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:: -> anisotropic XC 0.052498474210 Eh :: |
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:: -> dispersion -0.116052487179 Eh :: |
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:: repulsion energy 1.809641794268 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000003 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.130406318757 Eh | |
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| GRADIENT NORM 0.133363721543 Eh/α | |
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| HOMO-LUMO GAP 0.667600341521 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:11.096 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.208 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.207 sec |
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* ratio c/w: 0.996 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.174 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.130406318760 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.130406319 Eh |
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Current gradient norm .... 0.133363722 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.816438775 |
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Lowest eigenvalues of augmented Hessian: |
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-0.134311485 0.007882674 0.009713379 0.012000488 0.012458443 |
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Length of the computed step .... 0.707256965 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.134311 |
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iter: 1 x= -0.227989 g= 4.378997 f(x)= 0.410212 |
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iter: 2 x= -0.343235 g= 1.478584 f(x)= 0.170402 |
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iter: 3 x= -0.441559 g= 0.611785 f(x)= 0.060153 |
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iter: 4 x= -0.483816 g= 0.347479 f(x)= 0.014684 |
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iter: 5 x= -0.488988 g= 0.281689 f(x)= 0.001457 |
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iter: 6 x= -0.489053 g= 0.274847 f(x)= 0.000018 |
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iter: 7 x= -0.489053 g= 0.274763 f(x)= 0.000000 |
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iter: 8 x= -0.489053 g= 0.274763 f(x)= 0.000000 |
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The output lambda is .... -0.489053 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.1010986924 RMS(Int)= 0.0130751373 |
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Iter 1: RMS(Cart)= 0.0018100763 RMS(Int)= 0.0005192600 |
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Iter 2: RMS(Cart)= 0.0000627111 RMS(Int)= 0.0000153106 |
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Iter 3: RMS(Cart)= 0.0000026241 RMS(Int)= 0.0000009244 |
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Iter 4: RMS(Cart)= 0.0000001081 RMS(Int)= 0.0000000435 |
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Iter 5: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000022 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0731865162 0.0000050000 NO |
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RMS gradient 0.0090435040 0.0001000000 NO |
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MAX gradient 0.0561420663 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0786649646 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0416 Max(Angles) 2.31 |
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Max(Dihed) 3.25 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3562 0.003200 -0.0026 1.3536 |
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2. B(C 2,C 1) 1.5226 0.000767 -0.0002 1.5225 |
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3. B(C 3,C 2) 1.5843 -0.004692 -0.0007 1.5837 |
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4. B(C 4,C 3) 1.5644 -0.002502 0.0022 1.5666 |
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5. B(C 5,C 4) 1.5371 0.017490 -0.0141 1.5230 |
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6. B(C 6,C 5) 1.4087 0.009212 -0.0061 1.4026 |
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7. B(C 7,C 6) 1.6849 0.046503 -0.0416 1.6432 |
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8. B(C 8,C 7) 1.5398 -0.000075 -0.0004 1.5394 |
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9. B(C 9,C 8) 1.5152 -0.006102 0.0033 1.5184 |
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10. B(C 10,C 9) 1.5398 0.019612 -0.0151 1.5248 |
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11. B(C 11,C 10) 1.4147 -0.022985 0.0130 1.4277 |
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12. B(C 12,C 11) 1.4924 0.000533 -0.0005 1.4920 |
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13. B(C 13,C 12) 1.5286 -0.006867 0.0037 1.5323 |
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14. B(C 14,C 13) 1.5142 0.004065 -0.0035 1.5108 |
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15. B(C 15,C 14) 1.3774 -0.001779 0.0013 1.3787 |
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16. B(C 16,C 15) 1.3879 -0.000584 0.0001 1.3881 |
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17. B(C 17,C 16) 1.3876 0.011329 -0.0063 1.3813 |
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18. B(C 18,C 17) 1.5009 -0.001766 0.0011 1.5020 |
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19. B(C 19,C 18) 1.5500 0.009031 -0.0061 1.5440 |
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20. B(C 20,C 19) 1.5120 0.011779 -0.0072 1.5049 |
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21. B(C 21,C 20) 1.3938 0.029704 -0.0179 1.3760 |
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22. B(C 22,C 21) 1.4443 0.028459 -0.0178 1.4266 |
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23. B(C 23,C 22) 1.4573 0.047552 -0.0338 1.4234 |
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24. B(C 24,C 23) 1.4569 0.042815 -0.0301 1.4268 |
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25. B(C 25,C 24) 1.4518 0.025514 -0.0171 1.4347 |
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26. B(C 26,C 25) 1.4008 0.025670 -0.0160 1.3847 |
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27. B(C 27,C 26) 1.3994 -0.017997 0.0100 1.4094 |
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28. B(C 27,C 0) 1.4952 0.013996 -0.0106 1.4846 |
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29. B(C 28,C 27) 1.3761 0.004319 -0.0017 1.3744 |
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30. B(C 29,C 28) 1.4380 0.032516 -0.0217 1.4164 |
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31. B(C 29,C 24) 1.4012 -0.022502 0.0135 1.4147 |
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32. B(C 30,C 29) 1.4338 0.016061 -0.0111 1.4227 |
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33. B(C 31,C 30) 1.4079 -0.019024 0.0125 1.4204 |
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34. B(C 32,C 31) 1.3968 0.023047 -0.0155 1.3813 |
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35. B(C 32,C 5) 1.3969 -0.056142 0.0330 1.4299 |
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36. B(C 33,C 32) 1.4546 -0.001339 0.0016 1.4562 |
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37. B(C 33,C 28) 1.4692 -0.009025 0.0055 1.4747 |
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38. B(C 33,C 2) 1.5597 0.012246 -0.0087 1.5510 |
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39. B(C 34,C 31) 1.4512 0.003170 -0.0019 1.4493 |
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40. B(C 35,C 34) 1.4093 -0.015207 0.0080 1.4173 |
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41. B(C 35,C 10) 1.4038 -0.010561 0.0068 1.4107 |
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42. B(C 35,C 6) 1.4365 -0.024647 0.0160 1.4526 |
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43. B(C 36,C 34) 1.4183 0.000266 -0.0007 1.4176 |
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44. B(C 37,C 36) 1.4275 0.000414 -0.0013 1.4262 |
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45. B(C 37,C 11) 1.4001 -0.007426 0.0032 1.4033 |
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46. B(C 38,C 37) 1.4176 -0.015827 0.0100 1.4276 |
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47. B(C 38,C 14) 1.4131 0.008582 -0.0053 1.4078 |
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48. B(C 39,C 38) 1.4214 -0.003617 0.0013 1.4227 |
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49. B(C 39,C 17) 1.4089 0.003145 -0.0018 1.4071 |
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50. B(C 40,C 39) 1.4481 0.008964 -0.0061 1.4420 |
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51. B(C 40,C 20) 1.4121 -0.010595 0.0068 1.4189 |
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52. B(C 41,C 40) 1.4186 0.010966 -0.0074 1.4112 |
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53. B(C 41,C 36) 1.4021 -0.020723 0.0125 1.4146 |
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54. B(C 42,C 41) 1.4657 0.024503 -0.0170 1.4487 |
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55. B(C 42,C 30) 1.4147 0.020544 -0.0134 1.4013 |
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56. B(C 42,C 22) 1.4100 -0.018153 0.0113 1.4213 |
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57. B(H 43,C 0) 1.0816 0.001688 -0.0008 1.0808 |
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58. B(H 44,C 1) 1.0843 0.003309 -0.0020 1.0823 |
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59. B(H 45,C 2) 1.1024 0.000956 -0.0005 1.1019 |
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60. B(H 46,C 3) 1.0910 0.001673 -0.0011 1.0899 |
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61. B(H 47,C 3) 1.0921 0.000349 -0.0003 1.0918 |
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62. B(H 48,C 4) 1.1283 0.006817 -0.0052 1.1231 |
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63. B(H 49,C 4) 1.0945 0.001629 -0.0011 1.0934 |
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64. B(H 50,C 7) 1.0899 0.000212 0.0000 1.0900 |
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65. B(H 51,C 7) 1.1027 0.006510 -0.0044 1.0984 |
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66. B(H 52,C 8) 1.0949 0.001800 -0.0013 1.0936 |
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67. B(H 53,C 8) 1.0903 -0.000427 0.0002 1.0905 |
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68. B(H 54,C 9) 1.1004 0.003495 -0.0021 1.0983 |
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69. B(H 55,C 9) 1.0963 0.002210 -0.0014 1.0948 |
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70. B(H 56,C 12) 1.0942 0.000101 -0.0000 1.0941 |
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71. B(H 57,C 12) 1.0998 0.001826 -0.0013 1.0985 |
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72. B(H 58,C 13) 1.0977 0.001265 -0.0009 1.0968 |
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73. B(H 59,C 13) 1.0940 0.001001 -0.0007 1.0933 |
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74. B(H 60,C 15) 1.0865 0.004150 -0.0026 1.0839 |
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75. B(H 61,C 16) 1.0840 0.002159 -0.0013 1.0827 |
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76. B(H 62,C 18) 1.0984 0.001583 -0.0010 1.0974 |
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77. B(H 63,C 18) 1.0959 0.001533 -0.0010 1.0949 |
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78. B(H 64,C 19) 1.0936 0.000777 -0.0005 1.0931 |
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79. B(H 65,C 19) 1.0965 0.000309 -0.0001 1.0965 |
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80. B(H 66,C 21) 1.0873 0.001678 -0.0009 1.0864 |
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81. B(H 67,C 23) 1.0863 0.000407 -0.0000 1.0863 |
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82. B(H 68,C 25) 1.0818 -0.001607 0.0011 1.0829 |
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83. B(H 69,C 26) 1.0830 0.001465 -0.0010 1.0821 |
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84. B(H 70,C 33) 1.1113 0.002394 -0.0016 1.1096 |
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85. A(C 1,C 0,C 27) 120.21 -0.007936 0.53 120.74 |
|
86. A(C 27,C 0,H 43) 119.37 0.007056 -0.50 118.87 |
|
87. A(C 1,C 0,H 43) 119.92 0.000941 -0.04 119.88 |
|
88. A(C 0,C 1,C 2) 119.53 -0.007659 0.57 120.11 |
|
89. A(C 0,C 1,H 44) 120.53 0.003263 -0.24 120.29 |
|
90. A(C 2,C 1,H 44) 119.71 0.004655 -0.36 119.35 |
|
91. A(C 33,C 2,H 45) 114.55 0.000389 -0.04 114.51 |
|
92. A(C 3,C 2,C 33) 106.36 -0.009952 0.68 107.05 |
|
93. A(C 1,C 2,H 45) 104.11 -0.002027 0.16 104.27 |
|
94. A(C 1,C 2,C 33) 101.20 0.010231 -0.66 100.54 |
|
95. A(C 1,C 2,C 3) 125.03 -0.001829 0.05 125.09 |
|
96. A(C 3,C 2,H 45) 106.01 0.003492 -0.22 105.79 |
|
97. A(C 2,C 3,C 4) 105.13 -0.007398 0.63 105.77 |
|
98. A(C 4,C 3,H 46) 111.06 0.004193 -0.40 110.66 |
|
99. A(C 2,C 3,H 47) 109.16 0.000656 -0.13 109.03 |
|
100. A(C 4,C 3,H 47) 109.97 -0.001652 0.22 110.20 |
|
101. A(C 2,C 3,H 46) 113.03 0.005443 -0.42 112.62 |
|
102. A(H 46,C 3,H 47) 108.43 -0.001455 0.12 108.55 |
|
103. A(C 3,C 4,H 48) 94.35 0.003219 0.01 94.36 |
|
104. A(C 3,C 4,H 49) 126.82 0.001199 -0.32 126.50 |
|
105. A(C 5,C 4,H 48) 107.30 0.006022 -0.61 106.70 |
|
106. A(C 3,C 4,C 5) 104.19 -0.001303 0.14 104.33 |
|
107. A(H 48,C 4,H 49) 87.86 -0.012306 1.20 89.07 |
|
108. A(C 5,C 4,H 49) 125.73 0.002022 -0.12 125.62 |
|
109. A(C 4,C 5,C 6) 148.95 0.003837 -0.59 148.36 |
|
110. A(C 4,C 5,C 32) 97.42 0.001491 0.04 97.46 |
|
111. A(C 6,C 5,C 32) 99.27 -0.007961 0.84 100.11 |
|
112. A(C 7,C 6,C 35) 104.00 -0.005097 0.60 104.60 |
|
113. A(C 5,C 6,C 35) 112.61 0.002286 -0.01 112.59 |
|
114. A(C 5,C 6,C 7) 119.22 0.005355 -0.49 118.72 |
|
115. A(C 6,C 7,H 51) 111.10 0.001619 -0.11 110.99 |
|
116. A(C 8,C 7,H 50) 111.87 -0.000491 -0.05 111.82 |
|
117. A(C 6,C 7,H 50) 112.86 0.005114 -0.47 112.39 |
|
118. A(C 6,C 7,C 8) 109.68 0.000106 -0.06 109.62 |
|
119. A(H 50,C 7,H 51) 105.40 -0.002340 0.24 105.63 |
|
120. A(C 8,C 7,H 51) 105.63 -0.004709 0.53 106.16 |
|
121. A(C 7,C 8,C 9) 105.81 -0.000746 0.15 105.96 |
|
122. A(C 9,C 8,H 52) 109.27 -0.003854 0.34 109.61 |
|
123. A(C 7,C 8,H 52) 113.84 0.007616 -0.69 113.15 |
|
124. A(C 9,C 8,H 53) 109.81 0.000147 -0.03 109.78 |
|
125. A(H 52,C 8,H 53) 108.48 -0.000203 0.03 108.51 |
|
126. A(C 7,C 8,H 53) 109.58 -0.003124 0.22 109.80 |
|
127. A(C 8,C 9,H 55) 113.86 -0.003537 0.30 114.17 |
|
128. A(C 10,C 9,H 55) 112.08 0.002848 -0.09 111.99 |
|
129. A(C 8,C 9,C 10) 107.00 -0.010033 0.76 107.77 |
|
130. A(C 10,C 9,H 54) 109.33 0.009267 -0.89 108.43 |
|
131. A(C 8,C 9,H 54) 109.81 0.007675 -0.63 109.18 |
|
132. A(H 54,C 9,H 55) 104.71 -0.004948 0.44 105.16 |
|
133. A(C 11,C 10,C 35) 114.35 0.006917 -0.52 113.84 |
|
134. A(C 9,C 10,C 35) 115.16 0.007439 -0.53 114.63 |
|
135. A(C 9,C 10,C 11) 112.11 -0.014888 1.27 113.37 |
|
136. A(C 10,C 11,C 37) 111.83 -0.006919 0.77 112.60 |
|
137. A(C 12,C 11,C 37) 125.54 0.010255 -0.79 124.75 |
|
138. A(C 10,C 11,C 12) 115.95 -0.005944 0.35 116.31 |
|
139. A(H 56,C 12,H 57) 103.87 -0.002009 0.20 104.07 |
|
140. A(C 13,C 12,H 57) 107.79 -0.003113 0.30 108.09 |
|
141. A(C 11,C 12,C 13) 114.01 -0.004260 0.39 114.41 |
|
142. A(C 11,C 12,H 57) 108.32 0.003750 -0.30 108.02 |
|
143. A(C 13,C 12,H 56) 112.61 0.003820 -0.40 112.22 |
|
144. A(C 11,C 12,H 56) 109.64 0.001958 -0.20 109.44 |
|
145. A(C 12,C 13,C 14) 116.00 -0.001833 0.08 116.08 |
|
146. A(H 58,C 13,H 59) 106.71 0.000401 -0.04 106.67 |
|
147. A(C 12,C 13,H 59) 108.73 -0.002740 0.24 108.97 |
|
148. A(C 14,C 13,H 59) 110.44 0.004871 -0.41 110.02 |
|
149. A(C 14,C 13,H 58) 107.04 0.000834 -0.03 107.01 |
|
150. A(C 12,C 13,H 58) 107.48 -0.001469 0.17 107.66 |
|
151. A(C 13,C 14,C 15) 116.70 -0.002352 0.16 116.86 |
|
152. A(C 15,C 14,C 38) 120.09 0.003495 -0.22 119.87 |
|
153. A(C 13,C 14,C 38) 122.85 -0.001325 0.08 122.93 |
|
154. A(C 14,C 15,C 16) 119.70 -0.004047 0.30 120.00 |
|
155. A(C 16,C 15,H 60) 120.13 0.001885 -0.14 119.99 |
|
156. A(C 14,C 15,H 60) 120.14 0.002141 -0.16 119.99 |
|
157. A(C 15,C 16,H 61) 118.54 -0.002756 0.23 118.77 |
|
158. A(C 17,C 16,H 61) 120.57 0.003616 -0.26 120.31 |
|
159. A(C 15,C 16,C 17) 120.82 -0.000947 0.05 120.87 |
|
160. A(C 18,C 17,C 39) 119.81 -0.008696 0.69 120.50 |
|
161. A(C 16,C 17,C 39) 121.39 0.005069 -0.41 120.98 |
|
162. A(C 16,C 17,C 18) 118.79 0.003645 -0.28 118.51 |
|
163. A(C 19,C 18,H 62) 108.97 0.001994 -0.16 108.81 |
|
164. A(C 19,C 18,H 63) 110.17 0.000585 -0.02 110.15 |
|
165. A(H 62,C 18,H 63) 105.15 -0.001249 0.11 105.27 |
|
166. A(C 17,C 18,H 63) 108.99 0.000008 -0.01 108.98 |
|
167. A(C 17,C 18,H 62) 106.34 -0.000427 0.03 106.37 |
|
168. A(C 17,C 18,C 19) 116.55 -0.000981 0.06 116.61 |
|
169. A(C 20,C 19,H 65) 107.36 -0.000231 -0.01 107.35 |
|
170. A(C 20,C 19,H 64) 110.19 0.000930 -0.12 110.07 |
|
171. A(C 18,C 19,C 20) 118.22 0.007123 -0.56 117.66 |
|
172. A(C 18,C 19,H 64) 107.98 -0.005788 0.50 108.48 |
|
173. A(H 64,C 19,H 65) 106.45 0.001481 -0.12 106.33 |
|
174. A(C 18,C 19,H 65) 105.97 -0.003995 0.35 106.32 |
|
175. A(C 19,C 20,C 21) 121.43 0.016046 -1.21 120.23 |
|
176. A(C 21,C 20,C 40) 119.84 -0.007249 0.51 120.34 |
|
177. A(C 19,C 20,C 40) 118.73 -0.008803 0.70 119.43 |
|
178. A(C 20,C 21,C 22) 125.46 0.010340 -0.87 124.59 |
|
179. A(C 22,C 21,H 66) 117.19 -0.004928 0.40 117.58 |
|
180. A(C 20,C 21,H 66) 117.29 -0.005592 0.50 117.78 |
|
181. A(C 21,C 22,C 23) 131.19 0.028245 -2.31 128.89 |
|
182. A(C 23,C 22,C 42) 114.76 -0.018951 1.55 116.31 |
|
183. A(C 21,C 22,C 42) 114.05 -0.009307 0.76 114.81 |
|
184. A(C 22,C 23,C 24) 128.31 0.016151 -1.36 126.95 |
|
185. A(C 24,C 23,H 67) 115.09 -0.010137 0.87 115.95 |
|
186. A(C 22,C 23,H 67) 116.57 -0.006149 0.51 117.08 |
|
187. A(C 23,C 24,C 29) 113.79 -0.011595 1.03 114.83 |
|
188. A(C 23,C 24,C 25) 133.66 0.026767 -2.24 131.42 |
|
189. A(C 25,C 24,C 29) 112.55 -0.015172 1.20 113.75 |
|
190. A(C 24,C 25,C 26) 126.95 0.013577 -1.08 125.87 |
|
191. A(C 26,C 25,H 68) 115.07 -0.009760 0.83 115.90 |
|
192. A(C 24,C 25,H 68) 117.91 -0.003717 0.24 118.16 |
|
193. A(C 25,C 26,C 27) 119.74 -0.002127 0.18 119.91 |
|
194. A(C 27,C 26,H 69) 118.88 -0.005397 0.37 119.25 |
|
195. A(C 25,C 26,H 69) 121.23 0.007348 -0.53 120.70 |
|
196. A(C 26,C 27,C 28) 112.57 -0.013320 1.07 113.64 |
|
197. A(C 0,C 27,C 28) 117.35 0.015017 -1.10 116.25 |
|
198. A(C 0,C 27,C 26) 129.38 -0.001673 0.02 129.39 |
|
199. A(C 29,C 28,C 33) 119.96 -0.005984 0.42 120.38 |
|
200. A(C 27,C 28,C 33) 110.47 -0.012139 1.02 111.49 |
|
201. A(C 27,C 28,C 29) 129.57 0.018112 -1.44 128.13 |
|
202. A(C 28,C 29,C 30) 124.53 0.010594 -0.83 123.70 |
|
203. A(C 24,C 29,C 30) 117.73 -0.008814 0.68 118.41 |
|
204. A(C 24,C 29,C 28) 117.74 -0.001814 0.15 117.89 |
|
205. A(C 31,C 30,C 42) 115.17 -0.015333 1.24 116.40 |
|
206. A(C 29,C 30,C 42) 127.82 0.027159 -2.17 125.66 |
|
207. A(C 29,C 30,C 31) 116.64 -0.012249 0.98 117.63 |
|
208. A(C 32,C 31,C 34) 119.68 -0.003018 0.35 120.03 |
|
209. A(C 30,C 31,C 34) 122.90 0.003785 -0.46 122.44 |
|
210. A(C 30,C 31,C 32) 116.64 -0.000558 0.10 116.74 |
|
211. A(C 31,C 32,C 33) 130.19 0.016535 -1.40 128.79 |
|
212. A(C 5,C 32,C 33) 113.30 -0.014699 1.33 114.63 |
|
213. A(C 5,C 32,C 31) 111.84 -0.000803 -0.03 111.82 |
|
214. A(C 28,C 33,C 32) 108.50 -0.010268 0.94 109.44 |
|
215. A(C 2,C 33,C 32) 120.49 0.014342 -1.19 119.30 |
|
216. A(C 2,C 33,C 28) 111.00 -0.001179 -0.09 110.91 |
|
217. A(C 32,C 33,H 70) 100.96 -0.007900 0.75 101.72 |
|
218. A(C 28,C 33,H 70) 110.71 0.003338 -0.24 110.48 |
|
219. A(C 2,C 33,H 70) 104.44 0.001662 -0.14 104.30 |
|
220. A(C 35,C 34,C 36) 117.12 -0.006354 0.49 117.60 |
|
221. A(C 31,C 34,C 36) 121.43 0.015841 -1.11 120.31 |
|
222. A(C 31,C 34,C 35) 116.54 -0.011487 0.86 117.40 |
|
223. A(C 10,C 35,C 34) 114.28 -0.002099 0.31 114.59 |
|
224. A(C 6,C 35,C 34) 110.41 0.001665 -0.17 110.24 |
|
225. A(C 6,C 35,C 10) 119.05 -0.001581 0.17 119.21 |
|
226. A(C 37,C 36,C 41) 123.56 0.008616 -0.71 122.86 |
|
227. A(C 34,C 36,C 41) 116.20 -0.010624 0.89 117.09 |
|
228. A(C 34,C 36,C 37) 119.40 0.001495 -0.13 119.27 |
|
229. A(C 36,C 37,C 38) 119.64 0.007615 -0.49 119.15 |
|
230. A(C 11,C 37,C 38) 119.18 -0.004679 0.35 119.53 |
|
231. A(C 11,C 37,C 36) 119.24 -0.003567 0.22 119.46 |
|
232. A(C 37,C 38,C 39) 117.93 -0.006039 0.46 118.39 |
|
233. A(C 14,C 38,C 39) 120.76 0.003561 -0.29 120.47 |
|
234. A(C 14,C 38,C 37) 120.64 0.002222 -0.14 120.50 |
|
235. A(C 38,C 39,C 40) 120.58 -0.002373 0.13 120.71 |
|
236. A(C 17,C 39,C 40) 122.25 0.009550 -0.71 121.53 |
|
237. A(C 17,C 39,C 38) 116.69 -0.007439 0.61 117.30 |
|
238. A(C 39,C 40,C 41) 121.16 0.004691 -0.36 120.79 |
|
239. A(C 20,C 40,C 41) 116.98 -0.006101 0.50 117.48 |
|
240. A(C 20,C 40,C 39) 121.44 0.001140 -0.11 121.33 |
|
241. A(C 40,C 41,C 42) 121.91 0.013870 -0.99 120.92 |
|
242. A(C 36,C 41,C 42) 121.63 -0.001195 0.01 121.64 |
|
243. A(C 36,C 41,C 40) 116.12 -0.013133 1.03 117.15 |
|
244. A(C 30,C 42,C 41) 122.23 0.006950 -0.51 121.72 |
|
245. A(C 22,C 42,C 41) 120.68 -0.002383 0.19 120.87 |
|
246. A(C 22,C 42,C 30) 116.85 -0.004832 0.35 117.20 |
|
247. D(C 2,C 1,C 0,C 27) 15.76 0.002111 -0.34 15.42 |
|
248. D(H 44,C 1,C 0,C 27) -158.68 -0.001231 0.00 -158.68 |
|
249. D(H 44,C 1,C 0,H 43) 13.18 -0.000154 -0.09 13.09 |
|
250. D(C 2,C 1,C 0,H 43) -172.38 0.003188 -0.43 -172.81 |
|
251. D(C 3,C 2,C 1,H 44) -38.96 -0.006560 0.57 -38.38 |
|
252. D(C 33,C 2,C 1,C 0) 27.24 -0.004398 0.54 27.78 |
|
253. D(C 33,C 2,C 1,H 44) -158.27 -0.001155 0.21 -158.06 |
|
254. D(H 45,C 2,C 1,H 44) 82.62 -0.004908 0.45 83.07 |
|
255. D(H 45,C 2,C 1,C 0) -91.87 -0.008152 0.78 -91.09 |
|
256. D(C 3,C 2,C 1,C 0) 146.56 -0.009804 0.90 147.46 |
|
257. D(H 46,C 3,C 2,C 33) -166.43 0.004243 -0.42 -166.84 |
|
258. D(C 4,C 3,C 2,C 33) -45.12 0.007630 -0.73 -45.85 |
|
259. D(C 4,C 3,C 2,C 1) -162.07 0.003866 -0.48 -162.55 |
|
260. D(H 47,C 3,C 2,C 33) 72.82 0.002052 -0.19 72.62 |
|
261. D(H 46,C 3,C 2,C 1) 76.63 0.000480 -0.17 76.46 |
|
262. D(H 47,C 3,C 2,H 45) -164.85 -0.000877 -0.00 -164.85 |
|
263. D(C 4,C 3,C 2,H 45) 77.21 0.004701 -0.53 76.68 |
|
264. D(H 47,C 3,C 2,C 1) -44.12 -0.001711 0.05 -44.07 |
|
265. D(H 46,C 3,C 2,H 45) -44.09 0.001314 -0.22 -44.31 |
|
266. D(H 48,C 4,C 3,C 2) -33.78 -0.009393 0.78 -33.00 |
|
267. D(C 5,C 4,C 3,C 2) 75.30 -0.002373 0.18 75.48 |
|
268. D(H 48,C 4,C 3,H 47) -151.17 -0.005283 0.49 -150.69 |
|
269. D(H 49,C 4,C 3,C 2) -124.37 0.003500 -0.70 -125.07 |
|
270. D(H 49,C 4,C 3,H 46) -1.79 0.007817 -1.03 -2.82 |
|
271. D(H 49,C 4,C 3,H 47) 118.24 0.007610 -0.99 117.24 |
|
272. D(C 5,C 4,C 3,H 46) -162.12 0.001944 -0.15 -162.27 |
|
273. D(C 5,C 4,C 3,H 47) -42.09 0.001737 -0.11 -42.21 |
|
274. D(H 48,C 4,C 3,H 46) 88.80 -0.005076 0.45 89.25 |
|
275. D(C 6,C 5,C 4,H 48) -107.03 -0.007391 0.62 -106.42 |
|
276. D(C 6,C 5,C 4,H 49) -6.90 -0.017873 1.67 -5.23 |
|
277. D(C 6,C 5,C 4,C 3) 153.72 -0.012287 0.74 154.46 |
|
278. D(C 32,C 5,C 4,H 48) 15.06 -0.017894 1.90 16.96 |
|
279. D(C 32,C 5,C 4,H 49) 115.20 -0.028376 2.95 118.15 |
|
280. D(C 32,C 5,C 4,C 3) -84.19 -0.022790 2.03 -82.16 |
|
281. D(C 35,C 6,C 5,C 4) 41.91 -0.029648 2.81 44.71 |
|
282. D(C 35,C 6,C 5,C 32) -79.75 -0.021388 1.71 -78.04 |
|
283. D(C 7,C 6,C 5,C 4) 164.13 -0.030270 3.25 167.37 |
|
284. D(C 7,C 6,C 5,C 32) 42.47 -0.022010 2.15 44.62 |
|
285. D(H 51,C 7,C 6,C 35) 59.53 -0.000819 0.18 59.71 |
|
286. D(H 50,C 7,C 6,C 5) 51.27 -0.001780 -0.07 51.20 |
|
287. D(C 8,C 7,C 6,C 35) -56.87 0.003923 -0.37 -57.24 |
|
288. D(C 8,C 7,C 6,C 5) 176.74 0.001439 -0.54 176.19 |
|
289. D(H 51,C 7,C 6,C 5) -66.86 -0.003303 0.01 -66.85 |
|
290. D(H 50,C 7,C 6,C 35) 177.67 0.000704 0.09 177.76 |
|
291. D(H 53,C 8,C 7,H 51) -172.41 -0.000626 0.02 -172.38 |
|
292. D(H 53,C 8,C 7,H 50) 73.43 0.005042 -0.53 72.90 |
|
293. D(H 52,C 8,C 7,H 51) 65.93 -0.003314 0.29 66.23 |
|
294. D(H 52,C 8,C 7,C 6) -174.26 -0.004034 0.44 -173.83 |
|
295. D(H 52,C 8,C 7,H 50) -48.23 0.002354 -0.26 -48.49 |
|
296. D(C 9,C 8,C 7,H 51) -54.07 -0.002472 0.18 -53.90 |
|
297. D(H 53,C 8,C 7,C 6) -52.60 -0.001346 0.16 -52.44 |
|
298. D(C 9,C 8,C 7,H 50) -168.24 0.003197 -0.38 -168.61 |
|
299. D(C 9,C 8,C 7,C 6) 65.73 -0.003191 0.32 66.05 |
|
300. D(H 55,C 9,C 8,H 53) -68.58 0.000906 -0.08 -68.66 |
|
301. D(H 55,C 9,C 8,C 7) 173.24 0.004937 -0.41 172.83 |
|
302. D(H 55,C 9,C 8,H 52) 50.29 -0.001582 0.14 50.43 |
|
303. D(H 54,C 9,C 8,H 52) -66.75 0.001669 -0.18 -66.94 |
|
304. D(H 54,C 9,C 8,H 53) 174.38 0.004158 -0.40 173.97 |
|
305. D(C 10,C 9,C 8,H 53) 55.82 -0.005300 0.56 56.38 |
|
306. D(H 54,C 9,C 8,C 7) 56.20 0.008189 -0.73 55.47 |
|
307. D(C 10,C 9,C 8,H 52) 174.69 -0.007788 0.78 175.47 |
|
308. D(C 10,C 9,C 8,C 7) -62.36 -0.001269 0.23 -62.13 |
|
309. D(C 11,C 10,C 9,C 8) -170.33 0.016838 -1.51 -171.84 |
|
310. D(C 11,C 10,C 9,H 54) 70.80 0.008382 -0.72 70.08 |
|
311. D(C 35,C 10,C 9,H 55) -177.88 0.004600 -0.67 -178.55 |
|
312. D(C 35,C 10,C 9,C 8) 56.63 0.014376 -1.52 55.11 |
|
313. D(C 11,C 10,C 9,H 55) -44.84 0.007062 -0.66 -45.50 |
|
314. D(C 35,C 10,C 9,H 54) -62.24 0.005920 -0.73 -62.97 |
|
315. D(C 37,C 11,C 10,C 35) 53.52 0.014411 -1.44 52.09 |
|
316. D(C 37,C 11,C 10,C 9) -79.92 0.011597 -1.43 -81.34 |
|
317. D(C 12,C 11,C 10,C 35) -153.42 0.012645 -1.09 -154.51 |
|
318. D(C 12,C 11,C 10,C 9) 73.13 0.009831 -1.07 72.06 |
|
319. D(H 57,C 12,C 11,C 37) 134.88 -0.006055 0.65 135.52 |
|
320. D(H 57,C 12,C 11,C 10) -13.99 0.002143 -0.33 -14.32 |
|
321. D(H 56,C 12,C 11,C 37) -112.41 -0.005455 0.62 -111.79 |
|
322. D(H 56,C 12,C 11,C 10) 98.73 0.002743 -0.35 98.37 |
|
323. D(C 13,C 12,C 11,C 37) 14.89 -0.002030 0.23 15.12 |
|
324. D(C 13,C 12,C 11,C 10) -133.98 0.006168 -0.74 -134.72 |
|
325. D(H 59,C 13,C 12,H 56) -13.78 0.001324 -0.15 -13.93 |
|
326. D(H 58,C 13,C 12,H 57) -14.96 0.000768 -0.11 -15.07 |
|
327. D(H 58,C 13,C 12,H 56) -128.94 0.003011 -0.32 -129.26 |
|
328. D(H 58,C 13,C 12,C 11) 105.32 0.000627 -0.04 105.28 |
|
329. D(H 59,C 13,C 12,C 11) -139.52 -0.001060 0.12 -139.39 |
|
330. D(C 14,C 13,C 12,H 57) -134.66 0.001960 -0.25 -134.91 |
|
331. D(C 14,C 13,C 12,H 56) 111.37 0.004203 -0.46 110.91 |
|
332. D(H 59,C 13,C 12,H 57) 100.20 -0.000919 0.05 100.25 |
|
333. D(C 14,C 13,C 12,C 11) -14.37 0.001819 -0.18 -14.55 |
|
334. D(C 38,C 14,C 13,H 58) -110.61 0.003884 -0.38 -110.99 |
|
335. D(C 38,C 14,C 13,H 59) 133.59 0.000405 -0.10 133.50 |
|
336. D(C 15,C 14,C 13,H 58) 62.55 0.002375 -0.20 62.35 |
|
337. D(C 15,C 14,C 13,H 59) -53.25 -0.001105 0.08 -53.16 |
|
338. D(C 38,C 14,C 13,C 12) 9.33 0.001457 -0.13 9.20 |
|
339. D(C 15,C 14,C 13,C 12) -177.52 -0.000053 0.05 -177.47 |
|
340. D(H 60,C 15,C 14,C 38) 176.32 -0.001058 0.11 176.44 |
|
341. D(H 60,C 15,C 14,C 13) 2.97 0.000742 -0.08 2.88 |
|
342. D(C 16,C 15,C 14,C 38) -1.85 -0.000327 0.02 -1.83 |
|
343. D(C 16,C 15,C 14,C 13) -175.21 0.001474 -0.18 -175.38 |
|
344. D(H 61,C 16,C 15,C 14) -178.23 -0.000332 0.05 -178.18 |
|
345. D(C 17,C 16,C 15,H 60) -173.45 0.002208 -0.25 -173.70 |
|
346. D(C 17,C 16,C 15,C 14) 4.72 0.001481 -0.16 4.57 |
|
347. D(H 61,C 16,C 15,H 60) 3.60 0.000395 -0.05 3.55 |
|
348. D(C 39,C 17,C 16,H 61) -177.89 0.000990 -0.10 -177.99 |
|
349. D(C 39,C 17,C 16,C 15) -0.90 -0.001052 0.12 -0.78 |
|
350. D(C 18,C 17,C 16,H 61) 3.23 0.000084 -0.01 3.22 |
|
351. D(C 18,C 17,C 16,C 15) -179.78 -0.001958 0.22 -179.56 |
|
352. D(H 63,C 18,C 17,C 39) 137.69 0.000939 -0.10 137.59 |
|
353. D(H 62,C 18,C 17,C 39) -109.41 -0.000713 0.03 -109.38 |
|
354. D(H 62,C 18,C 17,C 16) 69.49 0.000333 -0.07 69.41 |
|
355. D(H 63,C 18,C 17,C 16) -43.40 0.001985 -0.21 -43.62 |
|
356. D(C 19,C 18,C 17,C 39) 12.27 0.000900 -0.11 12.16 |
|
357. D(C 19,C 18,C 17,C 16) -168.83 0.001946 -0.22 -169.05 |
|
358. D(H 65,C 19,C 18,H 63) 116.94 -0.001647 0.16 117.10 |
|
359. D(H 65,C 19,C 18,C 17) -118.23 -0.001911 0.17 -118.06 |
|
360. D(H 64,C 19,C 18,H 63) 3.21 0.001211 -0.09 3.11 |
|
361. D(H 64,C 19,C 18,H 62) -111.68 0.001262 -0.13 -111.81 |
|
362. D(H 64,C 19,C 18,C 17) 128.03 0.000947 -0.08 127.95 |
|
363. D(C 20,C 19,C 18,H 63) -122.67 -0.000499 0.07 -122.60 |
|
364. D(H 65,C 19,C 18,H 62) 2.06 -0.001596 0.13 2.18 |
|
365. D(C 20,C 19,C 18,H 62) 122.45 -0.000448 0.03 122.48 |
|
366. D(C 20,C 19,C 18,C 17) 2.16 -0.000764 0.08 2.23 |
|
367. D(C 40,C 20,C 19,H 65) 104.67 -0.001475 0.15 104.82 |
|
368. D(C 40,C 20,C 19,H 64) -139.80 0.000639 -0.06 -139.86 |
|
369. D(C 40,C 20,C 19,C 18) -15.00 -0.000776 0.07 -14.93 |
|
370. D(C 21,C 20,C 19,H 65) -75.52 -0.003656 0.40 -75.13 |
|
371. D(C 21,C 20,C 19,H 64) 40.01 -0.001542 0.18 40.19 |
|
372. D(C 21,C 20,C 19,C 18) 164.81 -0.002957 0.31 165.12 |
|
373. D(C 22,C 21,C 20,C 19) -177.51 0.004885 -0.55 -178.07 |
|
374. D(H 66,C 21,C 20,C 40) 179.30 -0.001757 0.18 179.48 |
|
375. D(H 66,C 21,C 20,C 19) -0.51 0.000450 -0.07 -0.58 |
|
376. D(C 22,C 21,C 20,C 40) 2.29 0.002678 -0.31 1.99 |
|
377. D(C 42,C 22,C 21,H 66) 173.19 -0.000496 0.05 173.24 |
|
378. D(C 42,C 22,C 21,C 20) -9.80 -0.004945 0.54 -9.27 |
|
379. D(C 23,C 22,C 21,H 66) -7.18 -0.003315 0.35 -6.83 |
|
380. D(C 23,C 22,C 21,C 20) 169.83 -0.007764 0.84 170.66 |
|
381. D(H 67,C 23,C 22,C 42) -177.21 -0.001889 0.17 -177.05 |
|
382. D(H 67,C 23,C 22,C 21) 3.16 0.000917 -0.13 3.03 |
|
383. D(C 24,C 23,C 22,C 42) 4.90 0.003115 -0.38 4.52 |
|
384. D(C 24,C 23,C 22,C 21) -174.73 0.005920 -0.67 -175.40 |
|
385. D(C 29,C 24,C 23,H 67) 172.31 -0.001891 0.19 172.50 |
|
386. D(C 29,C 24,C 23,C 22) -9.78 -0.006771 0.72 -9.06 |
|
387. D(C 25,C 24,C 23,H 67) -7.69 -0.003739 0.40 -7.28 |
|
388. D(C 25,C 24,C 23,C 22) 170.23 -0.008619 0.93 171.16 |
|
389. D(H 68,C 25,C 24,C 29) -177.04 0.000634 -0.11 -177.15 |
|
390. D(H 68,C 25,C 24,C 23) 2.95 0.002466 -0.32 2.63 |
|
391. D(C 26,C 25,C 24,C 29) -0.13 0.002662 -0.32 -0.45 |
|
392. D(C 26,C 25,C 24,C 23) 179.86 0.004494 -0.52 179.33 |
|
393. D(H 69,C 26,C 25,H 68) -6.86 -0.001812 0.21 -6.65 |
|
394. D(H 69,C 26,C 25,C 24) 176.15 -0.003927 0.42 176.58 |
|
395. D(C 27,C 26,C 25,H 68) 168.58 -0.004672 0.47 169.06 |
|
396. D(C 27,C 26,C 25,C 24) -8.40 -0.006787 0.69 -7.71 |
|
397. D(C 28,C 27,C 26,H 69) -174.63 -0.000261 0.01 -174.62 |
|
398. D(C 28,C 27,C 26,C 25) 9.82 0.001953 -0.20 9.61 |
|
399. D(C 0,C 27,C 26,H 69) 15.41 -0.001730 0.17 15.58 |
|
400. D(C 0,C 27,C 26,C 25) -160.14 0.000484 -0.05 -160.19 |
|
401. D(C 28,C 27,C 0,H 43) 162.29 -0.003691 0.39 162.68 |
|
402. D(C 28,C 27,C 0,C 1) -25.80 -0.003108 0.33 -25.47 |
|
403. D(C 26,C 27,C 0,H 43) -28.15 -0.004614 0.41 -27.74 |
|
404. D(C 26,C 27,C 0,C 1) 143.76 -0.004030 0.35 144.11 |
|
405. D(C 33,C 28,C 27,C 26) 175.22 -0.001272 0.12 175.34 |
|
406. D(C 33,C 28,C 27,C 0) -13.50 -0.001401 0.07 -13.43 |
|
407. D(C 29,C 28,C 27,C 26) -4.43 0.000712 -0.14 -4.56 |
|
408. D(C 29,C 28,C 27,C 0) 166.85 0.000583 -0.19 166.66 |
|
409. D(C 30,C 29,C 28,C 33) -4.02 -0.006258 0.61 -3.41 |
|
410. D(C 30,C 29,C 28,C 27) 175.60 -0.008411 0.89 176.49 |
|
411. D(C 24,C 29,C 28,C 33) 176.60 -0.002380 0.20 176.80 |
|
412. D(C 24,C 29,C 28,C 27) -3.78 -0.004533 0.48 -3.30 |
|
413. D(C 30,C 29,C 24,C 25) -173.71 0.004252 -0.45 -174.16 |
|
414. D(C 30,C 29,C 24,C 23) 6.29 0.002800 -0.30 5.99 |
|
415. D(C 28,C 29,C 24,C 25) 5.71 0.000763 -0.08 5.62 |
|
416. D(C 28,C 29,C 24,C 23) -174.29 -0.000688 0.07 -174.22 |
|
417. D(C 42,C 30,C 29,C 28) -178.38 0.004276 -0.49 -178.87 |
|
418. D(C 42,C 30,C 29,C 24) 0.99 0.000439 -0.08 0.92 |
|
419. D(C 31,C 30,C 29,C 28) -5.72 -0.001378 0.13 -5.59 |
|
420. D(C 31,C 30,C 29,C 24) 173.66 -0.005215 0.53 174.19 |
|
421. D(C 34,C 31,C 30,C 42) 4.79 0.003152 -0.29 4.50 |
|
422. D(C 34,C 31,C 30,C 29) -168.81 0.004904 -0.53 -169.34 |
|
423. D(C 32,C 31,C 30,C 42) 174.57 0.004161 -0.29 174.28 |
|
424. D(C 32,C 31,C 30,C 29) 0.97 0.005913 -0.53 0.44 |
|
425. D(C 33,C 32,C 31,C 34) -174.45 0.002179 -0.17 -174.62 |
|
426. D(C 33,C 32,C 31,C 30) 15.42 0.000479 -0.08 15.34 |
|
427. D(C 5,C 32,C 31,C 34) -20.77 0.000241 -0.00 -20.77 |
|
428. D(C 5,C 32,C 31,C 30) 169.10 -0.001458 0.08 169.18 |
|
429. D(C 33,C 32,C 5,C 6) -139.01 0.007308 -0.81 -139.82 |
|
430. D(C 33,C 32,C 5,C 4) 67.27 0.006772 -0.64 66.63 |
|
431. D(C 31,C 32,C 5,C 6) 62.63 0.000808 -0.25 62.38 |
|
432. D(C 31,C 32,C 5,C 4) -91.09 0.000273 -0.08 -91.17 |
|
433. D(H 70,C 33,C 32,C 5) 66.77 -0.004611 0.45 67.22 |
|
434. D(C 28,C 33,C 32,C 31) -23.45 -0.007457 0.75 -22.70 |
|
435. D(C 28,C 33,C 32,C 5) -176.82 -0.008505 0.85 -175.97 |
|
436. D(C 2,C 33,C 32,C 5) -47.36 -0.007741 0.62 -46.74 |
|
437. D(H 70,C 33,C 28,C 29) 125.95 -0.007024 0.64 126.60 |
|
438. D(H 70,C 33,C 28,C 27) -53.73 -0.005359 0.43 -53.30 |
|
439. D(C 32,C 33,C 28,C 29) 16.02 0.006007 -0.61 15.41 |
|
440. D(C 32,C 33,C 28,C 27) -163.67 0.007672 -0.82 -164.48 |
|
441. D(C 2,C 33,C 28,C 29) -118.53 -0.003670 0.27 -118.26 |
|
442. D(C 2,C 33,C 28,C 27) 61.78 -0.002005 0.06 61.84 |
|
443. D(H 70,C 33,C 2,H 45) 163.69 0.000386 -0.05 163.65 |
|
444. D(H 70,C 33,C 2,C 3) -79.55 -0.001656 0.11 -79.44 |
|
445. D(H 70,C 33,C 2,C 1) 52.37 -0.003210 0.16 52.53 |
|
446. D(C 32,C 33,C 2,H 45) -84.00 -0.000970 0.19 -83.81 |
|
447. D(C 32,C 33,C 2,C 3) 32.76 -0.003012 0.34 33.10 |
|
448. D(C 2,C 33,C 32,C 31) 106.01 -0.006693 0.51 106.52 |
|
449. D(C 32,C 33,C 2,C 1) 164.68 -0.004566 0.39 165.07 |
|
450. D(C 28,C 33,C 2,H 45) 44.35 -0.003946 0.37 44.71 |
|
451. D(C 28,C 33,C 2,C 3) 161.11 -0.005988 0.52 161.63 |
|
452. D(H 70,C 33,C 32,C 31) -139.85 -0.003563 0.34 -139.51 |
|
453. D(C 28,C 33,C 2,C 1) -66.97 -0.007541 0.57 -66.41 |
|
454. D(C 36,C 34,C 31,C 32) -169.06 -0.002123 0.08 -168.99 |
|
455. D(C 36,C 34,C 31,C 30) 0.42 -0.000817 0.05 0.47 |
|
456. D(C 35,C 34,C 31,C 32) -14.60 -0.008984 0.80 -13.81 |
|
457. D(C 35,C 34,C 31,C 30) 154.88 -0.007678 0.77 155.65 |
|
458. D(C 10,C 35,C 34,C 31) -135.35 0.000083 -0.30 -135.65 |
|
459. D(C 6,C 35,C 34,C 36) 157.64 -0.003355 0.33 157.97 |
|
460. D(C 6,C 35,C 34,C 31) 2.06 -0.002708 0.09 2.15 |
|
461. D(C 34,C 35,C 10,C 11) -53.19 -0.014488 1.47 -51.72 |
|
462. D(C 34,C 35,C 10,C 9) 78.80 -0.022129 2.30 81.11 |
|
463. D(C 6,C 35,C 10,C 11) 173.32 -0.012867 1.19 174.51 |
|
464. D(C 6,C 35,C 10,C 9) -54.68 -0.020508 2.02 -52.66 |
|
465. D(C 34,C 35,C 6,C 7) -84.24 0.006155 -0.78 -85.01 |
|
466. D(C 34,C 35,C 6,C 5) 46.21 0.010700 -0.95 45.26 |
|
467. D(C 10,C 35,C 6,C 7) 50.88 0.003064 -0.31 50.57 |
|
468. D(C 10,C 35,C 34,C 36) 20.24 -0.000565 -0.06 20.18 |
|
469. D(C 10,C 35,C 6,C 5) -178.67 0.007608 -0.48 -179.16 |
|
470. D(C 41,C 36,C 34,C 35) -160.27 0.004590 -0.48 -160.75 |
|
471. D(C 41,C 36,C 34,C 31) -5.95 -0.003508 0.33 -5.61 |
|
472. D(C 37,C 36,C 34,C 35) 9.61 0.002411 -0.21 9.39 |
|
473. D(C 37,C 36,C 34,C 31) 163.93 -0.005687 0.60 164.53 |
|
474. D(C 38,C 37,C 36,C 34) -172.35 0.002715 -0.32 -172.67 |
|
475. D(C 11,C 37,C 36,C 41) 160.77 -0.005044 0.52 161.29 |
|
476. D(C 11,C 37,C 36,C 34) -8.32 -0.000581 0.05 -8.27 |
|
477. D(C 38,C 37,C 11,C 12) -8.18 0.002033 -0.19 -8.36 |
|
478. D(C 38,C 37,C 11,C 10) 141.77 -0.005891 0.67 142.44 |
|
479. D(C 36,C 37,C 11,C 12) -172.28 0.003336 -0.41 -172.70 |
|
480. D(C 38,C 37,C 36,C 41) -3.27 -0.001748 0.15 -3.11 |
|
481. D(C 36,C 37,C 11,C 10) -22.34 -0.004588 0.45 -21.89 |
|
482. D(C 39,C 38,C 37,C 36) -5.45 -0.002102 0.18 -5.27 |
|
483. D(C 39,C 38,C 37,C 11) -169.49 0.001016 -0.16 -169.66 |
|
484. D(C 14,C 38,C 37,C 36) 165.18 -0.003532 0.35 165.53 |
|
485. D(C 14,C 38,C 37,C 11) 1.14 -0.000414 0.01 1.14 |
|
486. D(C 39,C 38,C 14,C 15) -4.82 -0.002141 0.22 -4.60 |
|
487. D(C 39,C 38,C 14,C 13) 168.12 -0.004099 0.43 168.55 |
|
488. D(C 37,C 38,C 14,C 15) -175.18 0.000233 -0.03 -175.21 |
|
489. D(C 37,C 38,C 14,C 13) -2.25 -0.001724 0.18 -2.06 |
|
490. D(C 40,C 39,C 38,C 14) -163.89 0.003323 -0.36 -164.25 |
|
491. D(C 17,C 39,C 38,C 37) 178.94 0.000408 -0.02 178.92 |
|
492. D(C 17,C 39,C 38,C 14) 8.32 0.001972 -0.20 8.12 |
|
493. D(C 40,C 39,C 17,C 18) -14.57 -0.002030 0.18 -14.39 |
|
494. D(C 40,C 39,C 17,C 16) 166.55 -0.003082 0.29 166.85 |
|
495. D(C 38,C 39,C 17,C 18) 173.36 0.000381 -0.05 173.31 |
|
496. D(C 40,C 39,C 38,C 37) 6.73 0.001759 -0.17 6.56 |
|
497. D(C 38,C 39,C 17,C 16) -5.52 -0.000672 0.06 -5.46 |
|
498. D(C 41,C 40,C 20,C 21) 6.71 0.000612 -0.08 6.63 |
|
499. D(C 41,C 40,C 20,C 19) -173.47 -0.001488 0.14 -173.33 |
|
500. D(C 39,C 40,C 20,C 21) -165.88 0.002618 -0.29 -166.18 |
|
501. D(C 39,C 40,C 20,C 19) 13.93 0.000519 -0.07 13.86 |
|
502. D(C 41,C 40,C 39,C 38) 0.50 0.000036 -0.00 0.49 |
|
503. D(C 41,C 40,C 39,C 17) -171.27 0.002878 -0.28 -171.55 |
|
504. D(C 20,C 40,C 39,C 38) 172.78 -0.002860 0.28 173.06 |
|
505. D(C 20,C 40,C 39,C 17) 1.01 -0.000018 0.01 1.02 |
|
506. D(C 42,C 41,C 40,C 39) 164.70 -0.006397 0.64 165.35 |
|
507. D(C 42,C 41,C 40,C 20) -7.91 -0.004120 0.41 -7.50 |
|
508. D(C 36,C 41,C 40,C 39) -8.74 -0.001773 0.17 -8.57 |
|
509. D(C 36,C 41,C 40,C 20) 178.65 0.000505 -0.06 178.59 |
|
510. D(C 42,C 41,C 36,C 37) -163.20 0.006201 -0.64 -163.85 |
|
511. D(C 42,C 41,C 36,C 34) 6.21 0.003008 -0.28 5.92 |
|
512. D(C 40,C 41,C 36,C 37) 10.26 0.002666 -0.26 10.00 |
|
513. D(C 40,C 41,C 36,C 34) 179.66 -0.000527 0.11 179.77 |
|
514. D(C 30,C 42,C 41,C 36) -1.02 -0.001007 0.07 -0.95 |
|
515. D(C 22,C 42,C 41,C 40) 0.10 0.001078 -0.12 -0.02 |
|
516. D(C 22,C 42,C 41,C 36) 173.18 -0.004494 0.44 173.62 |
|
517. D(C 41,C 42,C 30,C 31) -4.50 -0.002679 0.26 -4.24 |
|
518. D(C 41,C 42,C 30,C 29) 168.25 -0.008127 0.85 169.11 |
|
519. D(C 22,C 42,C 30,C 31) -178.91 0.000580 -0.09 -179.00 |
|
520. D(C 22,C 42,C 30,C 29) -6.15 -0.004868 0.50 -5.65 |
|
521. D(C 41,C 42,C 22,C 23) -171.45 0.003691 -0.40 -171.85 |
|
522. D(C 41,C 42,C 22,C 21) 8.24 0.001534 -0.19 8.05 |
|
523. D(C 30,C 42,C 22,C 23) 3.05 0.001045 -0.10 2.94 |
|
524. D(C 30,C 42,C 41,C 40) -174.10 0.004565 -0.50 -174.59 |
|
525. D(C 30,C 42,C 22,C 21) -177.26 -0.001113 0.11 -177.15 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 5 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.062535 -2.828351 3.378010 |
|
C 5.718781 -1.552150 3.086180 |
|
C 6.763700 -0.446649 3.147748 |
|
C 6.790344 0.834204 2.216696 |
|
C 8.240846 1.414853 2.332338 |
|
C 9.092851 0.472560 1.492770 |
|
C 10.248674 0.274126 0.723379 |
|
C 10.678309 -1.260419 0.322518 |
|
C 11.914123 -1.227252 -0.595006 |
|
C 13.050063 -0.683074 0.253563 |
|
C 12.675144 0.731801 0.680826 |
|
C 13.737570 1.429126 1.331807 |
|
C 14.869707 1.868145 0.464784 |
|
C 16.259191 1.586435 1.046160 |
|
C 16.305804 1.235500 2.514819 |
|
C 17.552369 1.031844 3.067453 |
|
C 17.667034 0.613121 4.385868 |
|
C 16.545918 0.305041 5.131527 |
|
C 16.730536 -0.133310 6.556205 |
|
C 15.489267 -0.713913 7.267510 |
|
C 14.221021 -0.840368 6.467431 |
|
C 13.184213 -1.617216 6.930801 |
|
C 11.959803 -1.834101 6.231730 |
|
C 10.911219 -2.749478 6.529260 |
|
C 9.742758 -2.997284 5.749091 |
|
C 8.720697 -3.997807 5.861763 |
|
C 7.616102 -4.125391 5.036557 |
|
C 7.336133 -3.130422 4.078492 |
|
C 8.344297 -2.207912 3.931628 |
|
C 9.546280 -2.100286 4.672927 |
|
C 10.563984 -1.146481 4.391901 |
|
C 10.408440 -0.339476 3.233319 |
|
C 9.269608 -0.546605 2.479765 |
|
C 8.051425 -1.256408 2.843918 |
|
C 11.473026 0.500492 2.721705 |
|
C 11.435057 0.835883 1.345020 |
|
C 12.732282 0.534619 3.371740 |
|
C 13.854612 1.089215 2.688446 |
|
C 15.150432 0.980894 3.277740 |
|
C 15.255892 0.422240 4.581902 |
|
C 14.104022 -0.151195 5.232621 |
|
C 12.849702 -0.180438 4.586779 |
|
C 11.776896 -1.018575 5.082003 |
|
H 5.350916 -3.626696 3.221764 |
|
H 4.684058 -1.294286 2.901214 |
|
H 6.695498 -0.065945 4.179502 |
|
H 6.053050 1.581359 2.509940 |
|
H 6.586485 0.530167 1.188063 |
|
H 8.373081 1.101493 3.402703 |
|
H 8.511638 2.435436 2.616197 |
|
H 9.855919 -1.818510 -0.124950 |
|
H 10.973783 -1.831820 1.212788 |
|
H 12.186723 -2.211934 -0.984938 |
|
H 11.730544 -0.559889 -1.437718 |
|
H 13.155649 -1.301493 1.155079 |
|
H 14.029809 -0.717869 -0.233845 |
|
H 14.738263 2.921540 0.199825 |
|
H 14.787545 1.339279 -0.494484 |
|
H 16.682383 0.735107 0.499253 |
|
H 16.908782 2.442564 0.845124 |
|
H 18.441835 1.171662 2.464059 |
|
H 18.655845 0.488129 4.808750 |
|
H 17.074695 0.749788 7.109382 |
|
H 17.560697 -0.845550 6.604812 |
|
H 15.758446 -1.681304 7.699439 |
|
H 15.278016 -0.047385 8.112119 |
|
H 13.321744 -2.133540 7.876736 |
|
H 11.015118 -3.344239 7.432318 |
|
H 8.775540 -4.693443 6.689801 |
|
H 6.923678 -4.947167 5.163394 |
|
H 7.818284 -1.800500 1.905380 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.456532 -5.344809 6.383514 |
|
1 C 6.0000 0 12.011 10.806929 -2.933139 5.832036 |
|
2 C 6.0000 0 12.011 12.781540 -0.844044 5.948381 |
|
3 C 6.0000 0 12.011 12.831891 1.576418 4.188948 |
|
4 C 6.0000 0 12.011 15.572941 2.673684 4.407480 |
|
5 C 6.0000 0 12.011 17.182998 0.893009 2.820927 |
|
6 C 6.0000 0 12.011 19.367188 0.518023 1.366988 |
|
7 C 6.0000 0 12.011 20.179079 -2.381847 0.609471 |
|
8 C 6.0000 0 12.011 22.514430 -2.319171 -1.124399 |
|
9 C 6.0000 0 12.011 24.661045 -1.290823 0.479165 |
|
10 C 6.0000 0 12.011 23.952551 1.382903 1.286575 |
|
11 C 6.0000 0 12.011 25.960246 2.700657 2.516750 |
|
12 C 6.0000 0 12.011 28.099673 3.530283 0.878314 |
|
13 C 6.0000 0 12.011 30.725419 2.997927 1.976955 |
|
14 C 6.0000 0 12.011 30.813504 2.334756 4.752319 |
|
15 C 6.0000 0 12.011 33.169171 1.949902 5.796646 |
|
16 C 6.0000 0 12.011 33.385855 1.158631 8.288089 |
|
17 C 6.0000 0 12.011 31.267253 0.576443 9.697181 |
|
18 C 6.0000 0 12.011 31.616131 -0.251919 12.389432 |
|
19 C 6.0000 0 12.011 29.270473 -1.349100 13.733604 |
|
20 C 6.0000 0 12.011 26.873836 -1.588065 12.221674 |
|
21 C 6.0000 0 12.011 24.914551 -3.056095 13.097317 |
|
22 C 6.0000 0 12.011 22.600752 -3.465948 11.776262 |
|
23 C 6.0000 0 12.011 20.619216 -5.195760 12.338513 |
|
24 C 6.0000 0 12.011 18.411145 -5.664047 10.864207 |
|
25 C 6.0000 0 12.011 16.479729 -7.554761 11.077126 |
|
26 C 6.0000 0 12.011 14.392348 -7.795858 9.517713 |
|
27 C 6.0000 0 12.011 13.863283 -5.915640 7.707234 |
|
28 C 6.0000 0 12.011 15.768436 -4.172349 7.429700 |
|
29 C 6.0000 0 12.011 18.039855 -3.968966 8.830552 |
|
30 C 6.0000 0 12.011 19.963036 -2.166535 8.299490 |
|
31 C 6.0000 0 12.011 19.669101 -0.641517 6.110088 |
|
32 C 6.0000 0 12.011 17.517021 -1.032934 4.686076 |
|
33 C 6.0000 0 12.011 15.214988 -2.374266 5.374226 |
|
34 C 6.0000 0 12.011 21.680876 0.945793 5.143276 |
|
35 C 6.0000 0 12.011 21.609126 1.579590 2.541720 |
|
36 C 6.0000 0 12.011 24.060526 1.010283 6.371664 |
|
37 C 6.0000 0 12.011 26.181422 2.058319 5.080427 |
|
38 C 6.0000 0 12.011 28.630167 1.853621 6.194031 |
|
39 C 6.0000 0 12.011 28.829458 0.797919 8.658540 |
|
40 C 6.0000 0 12.011 26.652739 -0.285718 9.888221 |
|
41 C 6.0000 0 12.011 24.282417 -0.340979 8.667757 |
|
42 C 6.0000 0 12.011 22.255109 -1.924828 9.603594 |
|
43 H 1.0000 0 1.008 10.111765 -6.853463 6.088251 |
|
44 H 1.0000 0 1.008 8.851586 -2.445846 5.482500 |
|
45 H 1.0000 0 1.008 12.652658 -0.124619 7.898115 |
|
46 H 1.0000 0 1.008 11.438606 2.988336 4.743099 |
|
47 H 1.0000 0 1.008 12.446653 1.001870 2.245114 |
|
48 H 1.0000 0 1.008 15.822830 2.081520 6.430176 |
|
49 H 1.0000 0 1.008 16.084665 4.602307 4.943895 |
|
50 H 1.0000 0 1.008 18.624988 -3.436485 -0.236122 |
|
51 H 1.0000 0 1.008 20.737445 -3.461638 2.291838 |
|
52 H 1.0000 0 1.008 23.029569 -4.179950 -1.861262 |
|
53 H 1.0000 0 1.008 22.167515 -1.058036 -2.716894 |
|
54 H 1.0000 0 1.008 24.860573 -2.459466 2.182784 |
|
55 H 1.0000 0 1.008 26.512496 -1.356576 -0.441902 |
|
56 H 1.0000 0 1.008 27.851280 5.520911 0.377614 |
|
57 H 1.0000 0 1.008 27.944411 2.530870 -0.934440 |
|
58 H 1.0000 0 1.008 31.525134 1.389150 0.943451 |
|
59 H 1.0000 0 1.008 31.952968 4.615777 1.597052 |
|
60 H 1.0000 0 1.008 34.850018 2.214120 4.656398 |
|
61 H 1.0000 0 1.008 35.254439 0.922430 9.087221 |
|
62 H 1.0000 0 1.008 32.266498 1.416894 13.434785 |
|
63 H 1.0000 0 1.008 33.184908 -1.597858 12.481286 |
|
64 H 1.0000 0 1.008 29.779148 -3.177203 14.549831 |
|
65 H 1.0000 0 1.008 28.871265 -0.089546 15.329683 |
|
66 H 1.0000 0 1.008 25.174448 -4.031806 14.884874 |
|
67 H 1.0000 0 1.008 20.815557 -6.319695 14.045046 |
|
68 H 1.0000 0 1.008 16.583367 -8.869322 12.641891 |
|
69 H 1.0000 0 1.008 13.083855 -9.348790 9.757400 |
|
70 H 1.0000 0 1.008 14.774415 -3.402451 3.600647 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
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|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
|
with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:11.741 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
|
first test random number : 0.40433943728609 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
|
|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.0184229 -0.108018E+03 0.287E-01 0.72 0.0 T |
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2 -108.0156112 0.281167E-02 0.267E-01 0.71 1.0 T |
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3 -108.0152058 0.405434E-03 0.248E-01 0.72 1.0 T |
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4 -108.0158743 -0.668470E-03 0.196E-01 0.73 1.0 T |
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5 -108.0192363 -0.336205E-02 0.310E-02 0.72 1.0 T |
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6 -108.0193146 -0.783201E-04 0.620E-03 0.72 1.9 T |
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7 -108.0193158 -0.120768E-05 0.365E-03 0.72 3.3 T |
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8 -108.0193160 -0.185696E-06 0.208E-03 0.72 5.7 T |
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9 -108.0193161 -0.104814E-06 0.124E-03 0.72 9.6 T |
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10 -108.0193163 -0.144029E-06 0.397E-04 0.72 29.9 T |
|
11 -108.0193163 -0.924663E-08 0.174E-04 0.72 68.3 T |
|
|
|
*** convergence criteria satisfied after 11 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6614549 -17.9991 |
|
... ... ... ... |
|
94 2.0000 -0.3831598 -10.4263 |
|
95 2.0000 -0.3800643 -10.3421 |
|
96 2.0000 -0.3654721 -9.9450 |
|
97 2.0000 -0.3579314 -9.7398 |
|
98 2.0000 -0.3409011 -9.2764 |
|
99 2.0000 -0.3227763 -8.7832 |
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100 2.0000 -0.3168861 -8.6229 (HOMO) |
|
101 0.0000 -0.2905518 -7.9063 (LUMO) |
|
102 -0.2803493 -7.6287 |
|
103 -0.2581488 -7.0246 |
|
104 -0.2434567 -6.6248 |
|
105 -0.2411656 -6.5625 |
|
... ... ... |
|
200 0.7244189 19.7124 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0263343 Eh 0.7166 eV |
|
Fermi-level -0.3037180 Eh -8.2646 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.180 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.330%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.867%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.192%) |
|
integral evaluation ... 0 min, 0.022 sec ( 12.036%) |
|
iterations ... 0 min, 0.073 sec ( 40.480%) |
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molecular gradient ... 0 min, 0.080 sec ( 44.814%) |
|
printout ... 0 min, 0.002 sec ( 1.263%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.182563053398 Eh :: |
|
:: gradient norm 0.108753227259 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.716591903919 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.019316288280 Eh :: |
|
:: -> isotropic ES 0.006458451960 Eh :: |
|
:: -> anisotropic ES 0.012982976623 Eh :: |
|
:: -> anisotropic XC 0.050914992012 Eh :: |
|
:: -> dispersion -0.116186499141 Eh :: |
|
:: repulsion energy 1.834871793463 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.182563053398 Eh | |
|
| GRADIENT NORM 0.108753227259 Eh/α | |
|
| HOMO-LUMO GAP 0.716591903919 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:11.955 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.214 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.213 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.180 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.182563053400 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.182563053 Eh |
|
Current gradient norm .... 0.108753227 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.805825700 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.094790604 0.007885836 0.009713391 0.012000314 0.012457684 |
|
Length of the computed step .... 0.734839808 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.094791 |
|
iter: 1 x= -0.157701 g= 7.152892 f(x)= 0.449990 |
|
iter: 2 x= -0.235151 g= 2.406477 f(x)= 0.186382 |
|
iter: 3 x= -0.303957 g= 0.973444 f(x)= 0.066979 |
|
iter: 4 x= -0.336241 g= 0.533474 f(x)= 0.017223 |
|
iter: 5 x= -0.340877 g= 0.419350 f(x)= 0.001944 |
|
iter: 6 x= -0.340955 g= 0.405806 f(x)= 0.000032 |
|
iter: 7 x= -0.340955 g= 0.405583 f(x)= 0.000000 |
|
iter: 8 x= -0.340955 g= 0.405583 f(x)= 0.000000 |
|
The output lambda is .... -0.340955 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0953908329 RMS(Int)= 0.2743471799 |
|
Iter 1: RMS(Cart)= 0.0018191796 RMS(Int)= 0.0005622582 |
|
Iter 2: RMS(Cart)= 0.0000749056 RMS(Int)= 0.0000214368 |
|
Iter 3: RMS(Cart)= 0.0000035492 RMS(Int)= 0.0000013137 |
|
Iter 4: RMS(Cart)= 0.0000001741 RMS(Int)= 0.0000000807 |
|
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000043 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0521567346 0.0000050000 NO |
|
RMS gradient 0.0062840650 0.0001000000 NO |
|
MAX gradient 0.0379230357 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0828260432 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0438 Max(Angles) 2.07 |
|
Max(Dihed) 4.13 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3535 0.002311 -0.0025 1.3510 |
|
2. B(C 2,C 1) 1.5224 -0.000042 0.0001 1.5225 |
|
3. B(C 3,C 2) 1.5837 0.000961 -0.0050 1.5787 |
|
4. B(C 4,C 3) 1.5667 -0.002252 0.0021 1.5688 |
|
5. B(C 5,C 4) 1.5227 0.013367 -0.0133 1.5095 |
|
6. B(C 6,C 5) 1.4026 0.005131 -0.0043 1.3983 |
|
7. B(C 7,C 6) 1.6432 0.037923 -0.0438 1.5994 |
|
8. B(C 8,C 7) 1.5395 0.000210 -0.0006 1.5389 |
|
9. B(C 9,C 8) 1.5187 -0.002967 0.0019 1.5207 |
|
10. B(C 10,C 9) 1.5248 0.013055 -0.0121 1.5127 |
|
11. B(C 11,C 10) 1.4279 -0.010432 0.0076 1.4355 |
|
12. B(C 12,C 11) 1.4920 -0.000151 0.0002 1.4923 |
|
13. B(C 13,C 12) 1.5323 -0.002924 0.0017 1.5340 |
|
14. B(C 14,C 13) 1.5107 0.003380 -0.0034 1.5073 |
|
15. B(C 15,C 14) 1.3787 -0.001275 0.0011 1.3798 |
|
16. B(C 16,C 15) 1.3881 0.000343 -0.0005 1.3876 |
|
17. B(C 17,C 16) 1.3812 0.004844 -0.0031 1.3781 |
|
18. B(C 18,C 17) 1.5020 -0.000748 0.0005 1.5024 |
|
19. B(C 19,C 18) 1.5440 0.005587 -0.0048 1.5392 |
|
20. B(C 20,C 19) 1.5048 0.005923 -0.0041 1.5007 |
|
21. B(C 21,C 20) 1.3759 0.013521 -0.0092 1.3667 |
|
22. B(C 22,C 21) 1.4265 0.013745 -0.0096 1.4169 |
|
23. B(C 23,C 22) 1.4234 0.025930 -0.0210 1.4023 |
|
24. B(C 24,C 23) 1.4267 0.023465 -0.0190 1.4077 |
|
25. B(C 25,C 24) 1.4347 0.013577 -0.0108 1.4239 |
|
26. B(C 26,C 25) 1.3847 0.012226 -0.0090 1.3757 |
|
27. B(C 27,C 26) 1.4093 -0.007831 0.0054 1.4147 |
|
28. B(C 27,C 0) 1.4846 0.009432 -0.0091 1.4755 |
|
29. B(C 28,C 27) 1.3744 0.000480 0.0008 1.3752 |
|
30. B(C 29,C 28) 1.4163 0.017249 -0.0133 1.4030 |
|
31. B(C 29,C 24) 1.4147 -0.011612 0.0090 1.4237 |
|
32. B(C 30,C 29) 1.4228 0.007904 -0.0060 1.4168 |
|
33. B(C 31,C 30) 1.4205 -0.011630 0.0100 1.4305 |
|
34. B(C 32,C 31) 1.3812 0.012781 -0.0098 1.3714 |
|
35. B(C 32,C 5) 1.4297 -0.031577 0.0249 1.4546 |
|
36. B(C 33,C 32) 1.4562 -0.001173 0.0021 1.4582 |
|
37. B(C 33,C 28) 1.4745 -0.003866 0.0030 1.4776 |
|
38. B(C 33,C 2) 1.5512 0.007047 -0.0058 1.5454 |
|
39. B(C 34,C 31) 1.4494 0.000235 0.0006 1.4500 |
|
40. B(C 35,C 34) 1.4175 -0.006954 0.0048 1.4223 |
|
41. B(C 35,C 10) 1.4106 -0.006164 0.0053 1.4159 |
|
42. B(C 35,C 6) 1.4524 -0.016089 0.0132 1.4656 |
|
43. B(C 36,C 34) 1.4175 0.000508 -0.0007 1.4169 |
|
44. B(C 37,C 36) 1.4262 0.000806 -0.0014 1.4248 |
|
45. B(C 37,C 11) 1.4035 -0.002147 0.0005 1.4040 |
|
46. B(C 38,C 37) 1.4276 -0.009790 0.0079 1.4355 |
|
47. B(C 38,C 14) 1.4077 0.004482 -0.0034 1.4043 |
|
48. B(C 39,C 38) 1.4227 -0.000499 -0.0004 1.4222 |
|
49. B(C 39,C 17) 1.4071 0.001472 -0.0010 1.4061 |
|
50. B(C 40,C 39) 1.4419 0.004976 -0.0041 1.4378 |
|
51. B(C 40,C 20) 1.4189 -0.005826 0.0046 1.4235 |
|
52. B(C 41,C 40) 1.4111 0.006237 -0.0050 1.4061 |
|
53. B(C 41,C 36) 1.4147 -0.011831 0.0090 1.4237 |
|
54. B(C 42,C 41) 1.4487 0.013999 -0.0118 1.4369 |
|
55. B(C 42,C 30) 1.4013 0.009930 -0.0071 1.3943 |
|
56. B(C 42,C 22) 1.4214 -0.009905 0.0078 1.4292 |
|
57. B(H 43,C 0) 1.0808 0.000585 -0.0002 1.0806 |
|
58. B(H 44,C 1) 1.0823 0.001694 -0.0012 1.0811 |
|
59. B(H 45,C 2) 1.1019 0.000424 -0.0002 1.1016 |
|
60. B(H 46,C 3) 1.0899 0.000926 -0.0007 1.0891 |
|
61. B(H 47,C 3) 1.0918 0.000231 -0.0002 1.0916 |
|
62. B(H 48,C 4) 1.1231 0.004886 -0.0048 1.1183 |
|
63. B(H 49,C 4) 1.0934 0.000998 -0.0008 1.0925 |
|
64. B(H 50,C 7) 1.0900 -0.000227 0.0004 1.0904 |
|
65. B(H 51,C 7) 1.0984 0.003593 -0.0028 1.0955 |
|
66. B(H 52,C 8) 1.0936 0.001179 -0.0011 1.0925 |
|
67. B(H 53,C 8) 1.0905 -0.000219 0.0002 1.0907 |
|
68. B(H 54,C 9) 1.0983 0.001706 -0.0011 1.0972 |
|
69. B(H 55,C 9) 1.0948 0.001294 -0.0010 1.0938 |
|
70. B(H 56,C 12) 1.0941 -0.000058 0.0001 1.0943 |
|
71. B(H 57,C 12) 1.0985 0.001233 -0.0011 1.0974 |
|
72. B(H 58,C 13) 1.0968 0.000753 -0.0006 1.0962 |
|
73. B(H 59,C 13) 1.0933 0.000563 -0.0004 1.0929 |
|
74. B(H 60,C 15) 1.0839 0.002339 -0.0018 1.0820 |
|
75. B(H 61,C 16) 1.0827 0.001161 -0.0009 1.0818 |
|
76. B(H 62,C 18) 1.0974 0.000914 -0.0007 1.0967 |
|
77. B(H 63,C 18) 1.0949 0.000920 -0.0008 1.0941 |
|
78. B(H 64,C 19) 1.0931 0.000467 -0.0004 1.0927 |
|
79. B(H 65,C 19) 1.0965 0.000080 0.0000 1.0965 |
|
80. B(H 66,C 21) 1.0864 0.001106 -0.0009 1.0855 |
|
81. B(H 67,C 23) 1.0863 0.000150 0.0000 1.0863 |
|
82. B(H 68,C 25) 1.0829 -0.000806 0.0006 1.0835 |
|
83. B(H 69,C 26) 1.0821 0.000778 -0.0006 1.0815 |
|
84. B(H 70,C 33) 1.1096 0.001495 -0.0013 1.1083 |
|
85. A(C 1,C 0,C 27) 120.76 -0.004671 0.39 121.15 |
|
86. A(C 27,C 0,H 43) 118.87 0.004244 -0.37 118.50 |
|
87. A(C 1,C 0,H 43) 119.87 0.000460 -0.02 119.85 |
|
88. A(C 0,C 1,C 2) 120.11 -0.005032 0.47 120.58 |
|
89. A(C 0,C 1,H 44) 120.29 0.002058 -0.19 120.10 |
|
90. A(C 2,C 1,H 44) 119.35 0.003213 -0.32 119.03 |
|
91. A(C 33,C 2,H 45) 114.53 0.000428 -0.07 114.45 |
|
92. A(C 3,C 2,C 33) 107.04 -0.006150 0.55 107.60 |
|
93. A(C 1,C 2,H 45) 104.26 -0.001403 0.16 104.42 |
|
94. A(C 1,C 2,C 33) 100.53 0.005727 -0.40 100.13 |
|
95. A(C 1,C 2,C 3) 125.10 -0.000298 -0.15 124.96 |
|
96. A(C 3,C 2,H 45) 105.79 0.001917 -0.12 105.67 |
|
97. A(C 2,C 3,C 4) 105.78 -0.005642 0.68 106.46 |
|
98. A(C 4,C 3,H 46) 110.63 0.003907 -0.50 110.13 |
|
99. A(C 2,C 3,H 47) 109.00 0.001490 -0.25 108.75 |
|
100. A(C 4,C 3,H 47) 110.22 -0.002196 0.33 110.55 |
|
101. A(C 2,C 3,H 46) 112.64 0.003357 -0.33 112.30 |
|
102. A(H 46,C 3,H 47) 108.55 -0.001065 0.11 108.65 |
|
103. A(C 3,C 4,H 48) 94.36 0.000119 0.36 94.72 |
|
104. A(C 3,C 4,H 49) 126.47 0.003655 -0.67 125.80 |
|
105. A(C 5,C 4,H 48) 106.67 0.005569 -0.70 105.98 |
|
106. A(C 3,C 4,C 5) 104.36 -0.001702 0.21 104.57 |
|
107. A(H 48,C 4,H 49) 89.07 -0.010563 1.43 90.50 |
|
108. A(C 5,C 4,H 49) 125.60 0.000675 -0.04 125.57 |
|
109. A(C 4,C 5,C 6) 148.33 0.005908 -0.94 147.39 |
|
110. A(C 4,C 5,C 32) 97.45 -0.000051 0.23 97.68 |
|
111. A(C 6,C 5,C 32) 100.13 -0.007963 1.07 101.20 |
|
112. A(C 7,C 6,C 35) 104.60 -0.005145 0.77 105.37 |
|
113. A(C 5,C 6,C 35) 112.56 0.000398 0.15 112.71 |
|
114. A(C 5,C 6,C 7) 118.78 0.003914 -0.39 118.38 |
|
115. A(C 6,C 7,H 51) 111.00 0.000788 -0.03 110.98 |
|
116. A(C 8,C 7,H 50) 111.84 0.000536 -0.19 111.65 |
|
117. A(C 6,C 7,H 50) 112.40 0.003665 -0.46 111.94 |
|
118. A(C 6,C 7,C 8) 109.58 0.001097 -0.19 109.39 |
|
119. A(H 50,C 7,H 51) 105.63 -0.001879 0.27 105.89 |
|
120. A(C 8,C 7,H 51) 106.16 -0.004787 0.70 106.86 |
|
121. A(C 7,C 8,C 9) 105.97 -0.001562 0.30 106.26 |
|
122. A(C 9,C 8,H 52) 109.60 -0.002874 0.32 109.92 |
|
123. A(C 7,C 8,H 52) 113.15 0.006006 -0.72 112.44 |
|
124. A(C 9,C 8,H 53) 109.78 0.000382 -0.06 109.72 |
|
125. A(H 52,C 8,H 53) 108.51 -0.000343 0.05 108.56 |
|
126. A(C 7,C 8,H 53) 109.79 -0.001718 0.13 109.92 |
|
127. A(C 8,C 9,H 55) 114.15 -0.002154 0.23 114.39 |
|
128. A(C 10,C 9,H 55) 111.98 0.000787 0.10 112.08 |
|
129. A(C 8,C 9,C 10) 107.77 -0.006968 0.71 108.48 |
|
130. A(C 10,C 9,H 54) 108.43 0.007924 -1.03 107.40 |
|
131. A(C 8,C 9,H 54) 109.19 0.005428 -0.59 108.60 |
|
132. A(H 54,C 9,H 55) 105.16 -0.003942 0.47 105.63 |
|
133. A(C 11,C 10,C 35) 113.79 0.005240 -0.46 113.33 |
|
134. A(C 9,C 10,C 35) 114.62 0.004775 -0.39 114.23 |
|
135. A(C 9,C 10,C 11) 113.45 -0.012340 1.40 114.85 |
|
136. A(C 10,C 11,C 37) 112.61 -0.007611 1.04 113.65 |
|
137. A(C 12,C 11,C 37) 124.73 0.007236 -0.71 124.02 |
|
138. A(C 10,C 11,C 12) 116.32 -0.002508 0.18 116.50 |
|
139. A(H 56,C 12,H 57) 104.07 -0.001880 0.24 104.31 |
|
140. A(C 13,C 12,H 57) 108.10 -0.002626 0.35 108.44 |
|
141. A(C 11,C 12,C 13) 114.42 -0.004083 0.45 114.87 |
|
142. A(C 11,C 12,H 57) 108.00 0.002968 -0.28 107.72 |
|
143. A(C 13,C 12,H 56) 112.20 0.003915 -0.51 111.69 |
|
144. A(C 11,C 12,H 56) 109.44 0.001816 -0.24 109.20 |
|
145. A(C 12,C 13,C 14) 116.07 -0.000306 -0.03 116.04 |
|
146. A(H 58,C 13,H 59) 106.67 0.000454 -0.05 106.62 |
|
147. A(C 12,C 13,H 59) 108.97 -0.002178 0.23 109.20 |
|
148. A(C 14,C 13,H 59) 110.02 0.003607 -0.42 109.60 |
|
149. A(C 14,C 13,H 58) 107.01 0.000090 0.04 107.05 |
|
150. A(C 12,C 13,H 58) 107.66 -0.001675 0.25 107.91 |
|
151. A(C 13,C 14,C 15) 116.86 -0.001319 0.12 116.98 |
|
152. A(C 15,C 14,C 38) 119.88 0.001708 -0.13 119.74 |
|
153. A(C 13,C 14,C 38) 122.93 -0.000561 0.04 122.97 |
|
154. A(C 14,C 15,C 16) 120.00 -0.002675 0.26 120.25 |
|
155. A(C 16,C 15,H 60) 119.99 0.001205 -0.11 119.88 |
|
156. A(C 14,C 15,H 60) 119.99 0.001448 -0.14 119.85 |
|
157. A(C 15,C 16,H 61) 118.77 -0.002188 0.23 119.00 |
|
158. A(C 17,C 16,H 61) 120.31 0.002290 -0.22 120.09 |
|
159. A(C 15,C 16,C 17) 120.86 -0.000177 -0.00 120.86 |
|
160. A(C 18,C 17,C 39) 120.50 -0.006276 0.63 121.13 |
|
161. A(C 16,C 17,C 39) 120.98 0.003772 -0.39 120.59 |
|
162. A(C 16,C 17,C 18) 118.52 0.002521 -0.25 118.26 |
|
163. A(C 19,C 18,H 62) 108.81 0.001316 -0.14 108.68 |
|
164. A(C 19,C 18,H 63) 110.15 0.000027 0.03 110.18 |
|
165. A(H 62,C 18,H 63) 105.27 -0.000950 0.12 105.39 |
|
166. A(C 17,C 18,H 63) 108.97 0.000144 -0.03 108.95 |
|
167. A(C 17,C 18,H 62) 106.37 -0.000325 0.02 106.39 |
|
168. A(C 17,C 18,C 19) 116.61 -0.000295 0.01 116.62 |
|
169. A(C 20,C 19,H 65) 107.35 0.000172 -0.06 107.29 |
|
170. A(C 20,C 19,H 64) 110.08 0.001130 -0.18 109.89 |
|
171. A(C 18,C 19,C 20) 117.66 0.004915 -0.48 117.17 |
|
172. A(C 18,C 19,H 64) 108.47 -0.004413 0.50 108.97 |
|
173. A(H 64,C 19,H 65) 106.32 0.001101 -0.10 106.22 |
|
174. A(C 18,C 19,H 65) 106.33 -0.003232 0.38 106.71 |
|
175. A(C 19,C 20,C 21) 120.23 0.010183 -0.97 119.26 |
|
176. A(C 21,C 20,C 40) 120.34 -0.003867 0.32 120.66 |
|
177. A(C 19,C 20,C 40) 119.43 -0.006315 0.64 120.07 |
|
178. A(C 20,C 21,C 22) 124.58 0.007850 -0.82 123.76 |
|
179. A(C 22,C 21,H 66) 117.59 -0.003405 0.34 117.93 |
|
180. A(C 20,C 21,H 66) 117.79 -0.004583 0.50 118.29 |
|
181. A(C 21,C 22,C 23) 128.88 0.020018 -2.07 126.80 |
|
182. A(C 23,C 22,C 42) 116.31 -0.013537 1.40 117.71 |
|
183. A(C 21,C 22,C 42) 114.81 -0.006484 0.68 115.49 |
|
184. A(C 22,C 23,C 24) 126.92 0.013179 -1.43 125.50 |
|
185. A(C 24,C 23,H 67) 115.97 -0.008268 0.91 116.87 |
|
186. A(C 22,C 23,H 67) 117.09 -0.005005 0.54 117.63 |
|
187. A(C 23,C 24,C 29) 114.81 -0.008499 0.94 115.75 |
|
188. A(C 23,C 24,C 25) 131.43 0.019365 -2.06 129.36 |
|
189. A(C 25,C 24,C 29) 113.76 -0.010863 1.12 114.88 |
|
190. A(C 24,C 25,C 26) 125.86 0.009813 -0.99 124.86 |
|
191. A(C 26,C 25,H 68) 115.91 -0.007758 0.84 116.75 |
|
192. A(C 24,C 25,H 68) 118.16 -0.001970 0.15 118.31 |
|
193. A(C 25,C 26,C 27) 119.90 -0.001226 0.13 120.04 |
|
194. A(C 27,C 26,H 69) 119.26 -0.003243 0.28 119.54 |
|
195. A(C 25,C 26,H 69) 120.70 0.004322 -0.39 120.31 |
|
196. A(C 26,C 27,C 28) 113.63 -0.009653 1.01 114.63 |
|
197. A(C 0,C 27,C 28) 116.25 0.009687 -0.85 115.40 |
|
198. A(C 0,C 27,C 26) 129.41 0.000035 -0.17 129.24 |
|
199. A(C 29,C 28,C 33) 120.37 -0.003372 0.28 120.65 |
|
200. A(C 27,C 28,C 33) 111.48 -0.008839 0.96 112.45 |
|
201. A(C 27,C 28,C 29) 128.14 0.012208 -1.24 126.90 |
|
202. A(C 28,C 29,C 30) 123.68 0.007635 -0.75 122.93 |
|
203. A(C 24,C 29,C 30) 118.42 -0.006744 0.69 119.11 |
|
204. A(C 24,C 29,C 28) 117.89 -0.000902 0.07 117.96 |
|
205. A(C 31,C 30,C 42) 116.40 -0.010627 1.08 117.48 |
|
206. A(C 29,C 30,C 42) 125.66 0.018181 -1.82 123.84 |
|
207. A(C 29,C 30,C 31) 117.62 -0.007952 0.81 118.43 |
|
208. A(C 32,C 31,C 34) 120.00 -0.002857 0.38 120.38 |
|
209. A(C 30,C 31,C 34) 122.46 0.003926 -0.54 121.92 |
|
210. A(C 30,C 31,C 32) 116.75 -0.001052 0.18 116.92 |
|
211. A(C 31,C 32,C 33) 128.79 0.011570 -1.27 127.52 |
|
212. A(C 5,C 32,C 33) 114.63 -0.011635 1.34 115.97 |
|
213. A(C 5,C 32,C 31) 111.82 0.000880 -0.19 111.63 |
|
214. A(C 28,C 33,C 32) 109.44 -0.008486 1.00 110.45 |
|
215. A(C 2,C 33,C 32) 119.27 0.010970 -1.19 118.08 |
|
216. A(C 2,C 33,C 28) 110.93 0.000541 -0.28 110.65 |
|
217. A(C 32,C 33,H 70) 101.73 -0.006700 0.88 102.61 |
|
218. A(C 28,C 33,H 70) 110.44 0.002515 -0.22 110.22 |
|
219. A(C 2,C 33,H 70) 104.31 0.001019 -0.12 104.19 |
|
220. A(C 35,C 34,C 36) 117.61 -0.003971 0.40 118.01 |
|
221. A(C 31,C 34,C 36) 120.30 0.009471 -0.81 119.49 |
|
222. A(C 31,C 34,C 35) 117.41 -0.007606 0.76 118.16 |
|
223. A(C 10,C 35,C 34) 114.60 -0.003107 0.49 115.09 |
|
224. A(C 6,C 35,C 34) 110.25 0.001153 -0.11 110.14 |
|
225. A(C 6,C 35,C 10) 119.21 -0.000983 0.17 119.38 |
|
226. A(C 37,C 36,C 41) 122.87 0.006555 -0.70 122.17 |
|
227. A(C 34,C 36,C 41) 117.09 -0.008550 0.92 118.01 |
|
228. A(C 34,C 36,C 37) 119.26 0.001497 -0.14 119.12 |
|
229. A(C 36,C 37,C 38) 119.14 0.003837 -0.27 118.87 |
|
230. A(C 11,C 37,C 38) 119.54 -0.003103 0.28 119.82 |
|
231. A(C 11,C 37,C 36) 119.45 -0.001371 0.10 119.55 |
|
232. A(C 37,C 38,C 39) 118.39 -0.004182 0.40 118.79 |
|
233. A(C 14,C 38,C 39) 120.46 0.002761 -0.28 120.18 |
|
234. A(C 14,C 38,C 37) 120.50 0.001166 -0.08 120.42 |
|
235. A(C 38,C 39,C 40) 120.71 -0.000834 0.03 120.74 |
|
236. A(C 17,C 39,C 40) 121.53 0.006247 -0.58 120.95 |
|
237. A(C 17,C 39,C 38) 117.30 -0.005634 0.58 117.89 |
|
238. A(C 39,C 40,C 41) 120.78 0.003300 -0.32 120.47 |
|
239. A(C 20,C 40,C 41) 117.48 -0.004716 0.50 117.99 |
|
240. A(C 20,C 40,C 39) 121.33 0.001192 -0.15 121.18 |
|
241. A(C 40,C 41,C 42) 120.92 0.008030 -0.69 120.23 |
|
242. A(C 36,C 41,C 42) 121.64 0.000697 -0.16 121.48 |
|
243. A(C 36,C 41,C 40) 117.15 -0.009111 0.91 118.06 |
|
244. A(C 30,C 42,C 41) 121.70 0.004666 -0.42 121.27 |
|
245. A(C 22,C 42,C 41) 120.87 -0.001537 0.11 120.99 |
|
246. A(C 22,C 42,C 30) 117.22 -0.003353 0.35 117.56 |
|
247. D(C 2,C 1,C 0,C 27) 15.39 0.003116 -0.59 14.80 |
|
248. D(H 44,C 1,C 0,C 27) -158.70 0.000235 -0.18 -158.88 |
|
249. D(H 44,C 1,C 0,H 43) 13.08 0.000856 -0.26 12.83 |
|
250. D(C 2,C 1,C 0,H 43) -172.82 0.003738 -0.67 -173.49 |
|
251. D(C 3,C 2,C 1,H 44) -38.40 -0.004934 0.62 -37.77 |
|
252. D(C 33,C 2,C 1,C 0) 27.78 -0.004370 0.73 28.51 |
|
253. D(C 33,C 2,C 1,H 44) -158.07 -0.001577 0.33 -157.74 |
|
254. D(H 45,C 2,C 1,H 44) 83.05 -0.003798 0.50 83.56 |
|
255. D(H 45,C 2,C 1,C 0) -91.10 -0.006591 0.90 -90.19 |
|
256. D(C 3,C 2,C 1,C 0) 147.45 -0.007727 1.02 148.48 |
|
257. D(H 46,C 3,C 2,C 33) -166.86 0.003666 -0.54 -167.41 |
|
258. D(C 4,C 3,C 2,C 33) -45.89 0.006713 -0.90 -46.79 |
|
259. D(C 4,C 3,C 2,C 1) -162.58 0.004651 -0.76 -163.35 |
|
260. D(H 47,C 3,C 2,C 33) 72.60 0.001818 -0.28 72.32 |
|
261. D(H 46,C 3,C 2,C 1) 76.45 0.001603 -0.40 76.04 |
|
262. D(H 47,C 3,C 2,H 45) -164.86 0.000097 -0.14 -165.00 |
|
263. D(C 4,C 3,C 2,H 45) 76.65 0.004993 -0.76 75.89 |
|
264. D(H 47,C 3,C 2,C 1) -44.09 -0.000245 -0.14 -44.23 |
|
265. D(H 46,C 3,C 2,H 45) -44.32 0.001945 -0.40 -44.73 |
|
266. D(H 48,C 4,C 3,C 2) -33.01 -0.006706 0.70 -32.32 |
|
267. D(C 5,C 4,C 3,C 2) 75.44 -0.001131 0.12 75.56 |
|
268. D(H 48,C 4,C 3,H 47) -150.69 -0.004160 0.46 -150.23 |
|
269. D(H 49,C 4,C 3,C 2) -125.09 0.006010 -1.30 -126.39 |
|
270. D(H 49,C 4,C 3,H 46) -2.83 0.008794 -1.56 -4.39 |
|
271. D(H 49,C 4,C 3,H 47) 117.23 0.008556 -1.54 115.70 |
|
272. D(C 5,C 4,C 3,H 46) -162.30 0.001653 -0.14 -162.44 |
|
273. D(C 5,C 4,C 3,H 47) -42.24 0.001415 -0.12 -42.36 |
|
274. D(H 48,C 4,C 3,H 46) 89.25 -0.003922 0.44 89.68 |
|
275. D(C 6,C 5,C 4,H 48) -106.41 -0.005390 0.61 -105.80 |
|
276. D(C 6,C 5,C 4,H 49) -5.24 -0.014518 1.93 -3.31 |
|
277. D(C 6,C 5,C 4,C 3) 154.47 -0.006645 0.35 154.82 |
|
278. D(C 32,C 5,C 4,H 48) 16.95 -0.016292 2.40 19.36 |
|
279. D(C 32,C 5,C 4,H 49) 118.13 -0.025419 3.71 121.84 |
|
280. D(C 32,C 5,C 4,C 3) -82.17 -0.017547 2.14 -80.03 |
|
281. D(C 35,C 6,C 5,C 4) 44.68 -0.023780 3.20 47.88 |
|
282. D(C 35,C 6,C 5,C 32) -78.05 -0.014814 1.62 -76.43 |
|
283. D(C 7,C 6,C 5,C 4) 167.33 -0.027412 4.13 171.46 |
|
284. D(C 7,C 6,C 5,C 32) 44.60 -0.018446 2.54 47.15 |
|
285. D(H 51,C 7,C 6,C 35) 59.70 -0.001421 0.26 59.96 |
|
286. D(H 50,C 7,C 6,C 5) 51.22 0.000241 -0.34 50.88 |
|
287. D(C 8,C 7,C 6,C 35) -57.24 0.003303 -0.46 -57.70 |
|
288. D(C 8,C 7,C 6,C 5) 176.23 0.004413 -1.08 175.15 |
|
289. D(H 51,C 7,C 6,C 5) -66.83 -0.000311 -0.35 -67.19 |
|
290. D(H 50,C 7,C 6,C 35) 177.76 -0.000868 0.28 178.03 |
|
291. D(H 53,C 8,C 7,H 51) -172.38 -0.000164 -0.04 -172.42 |
|
292. D(H 53,C 8,C 7,H 50) 72.90 0.004552 -0.66 72.24 |
|
293. D(H 52,C 8,C 7,H 51) 66.23 -0.002585 0.30 66.53 |
|
294. D(H 52,C 8,C 7,C 6) -173.82 -0.003819 0.57 -173.25 |
|
295. D(H 52,C 8,C 7,H 50) -48.49 0.002131 -0.32 -48.81 |
|
296. D(C 9,C 8,C 7,H 51) -53.89 -0.001489 0.11 -53.77 |
|
297. D(H 53,C 8,C 7,C 6) -52.43 -0.001398 0.22 -52.21 |
|
298. D(C 9,C 8,C 7,H 50) -168.61 0.003227 -0.50 -169.11 |
|
299. D(C 9,C 8,C 7,C 6) 66.06 -0.002723 0.38 66.44 |
|
300. D(H 55,C 9,C 8,H 53) -68.66 0.000854 -0.09 -68.76 |
|
301. D(H 55,C 9,C 8,C 7) 172.84 0.003570 -0.37 172.46 |
|
302. D(H 55,C 9,C 8,H 52) 50.42 -0.001086 0.12 50.55 |
|
303. D(H 54,C 9,C 8,H 52) -66.94 0.001510 -0.21 -67.14 |
|
304. D(H 54,C 9,C 8,H 53) 173.98 0.003450 -0.43 173.55 |
|
305. D(C 10,C 9,C 8,H 53) 56.40 -0.005026 0.71 57.11 |
|
306. D(H 54,C 9,C 8,C 7) 55.48 0.006166 -0.71 54.77 |
|
307. D(C 10,C 9,C 8,H 52) 175.48 -0.006966 0.93 176.41 |
|
308. D(C 10,C 9,C 8,C 7) -62.11 -0.002310 0.43 -61.67 |
|
309. D(C 11,C 10,C 9,C 8) -171.85 0.012957 -1.56 -173.40 |
|
310. D(C 11,C 10,C 9,H 54) 70.08 0.006063 -0.70 69.37 |
|
311. D(C 35,C 10,C 9,H 55) -178.54 0.005598 -1.07 -179.60 |
|
312. D(C 35,C 10,C 9,C 8) 55.12 0.012949 -1.92 53.19 |
|
313. D(C 11,C 10,C 9,H 55) -45.50 0.005606 -0.70 -46.20 |
|
314. D(C 35,C 10,C 9,H 54) -62.96 0.006055 -1.07 -64.03 |
|
315. D(C 37,C 11,C 10,C 35) 52.08 0.012293 -1.74 50.34 |
|
316. D(C 37,C 11,C 10,C 9) -81.35 0.012415 -2.13 -83.47 |
|
317. D(C 12,C 11,C 10,C 35) -154.47 0.008786 -1.02 -155.50 |
|
318. D(C 12,C 11,C 10,C 9) 72.10 0.008908 -1.41 70.69 |
|
319. D(H 57,C 12,C 11,C 37) 135.52 -0.005705 0.84 136.37 |
|
320. D(H 57,C 12,C 11,C 10) -14.33 0.003123 -0.59 -14.92 |
|
321. D(H 56,C 12,C 11,C 37) -111.79 -0.005463 0.85 -110.94 |
|
322. D(H 56,C 12,C 11,C 10) 98.36 0.003365 -0.58 97.78 |
|
323. D(C 13,C 12,C 11,C 37) 15.11 -0.001865 0.31 15.42 |
|
324. D(C 13,C 12,C 11,C 10) -134.75 0.006963 -1.12 -135.87 |
|
325. D(H 59,C 13,C 12,H 56) -13.93 0.001292 -0.23 -14.16 |
|
326. D(H 58,C 13,C 12,H 57) -15.08 0.001057 -0.19 -15.27 |
|
327. D(H 58,C 13,C 12,H 56) -129.26 0.002768 -0.41 -129.67 |
|
328. D(H 58,C 13,C 12,C 11) 105.28 0.000319 -0.02 105.26 |
|
329. D(H 59,C 13,C 12,C 11) -139.39 -0.001157 0.17 -139.22 |
|
330. D(C 14,C 13,C 12,H 57) -134.92 0.002390 -0.40 -135.32 |
|
331. D(C 14,C 13,C 12,H 56) 110.90 0.004101 -0.62 110.28 |
|
332. D(H 59,C 13,C 12,H 57) 100.25 -0.000420 -0.00 100.24 |
|
333. D(C 14,C 13,C 12,C 11) -14.56 0.001653 -0.23 -14.79 |
|
334. D(C 38,C 14,C 13,H 58) -110.99 0.003285 -0.45 -111.44 |
|
335. D(C 38,C 14,C 13,H 59) 133.50 0.000848 -0.19 133.30 |
|
336. D(C 15,C 14,C 13,H 58) 62.35 0.001692 -0.19 62.17 |
|
337. D(C 15,C 14,C 13,H 59) -53.16 -0.000744 0.07 -53.09 |
|
338. D(C 38,C 14,C 13,C 12) 9.20 0.001006 -0.12 9.08 |
|
339. D(C 15,C 14,C 13,C 12) -177.45 -0.000586 0.14 -177.32 |
|
340. D(H 60,C 15,C 14,C 38) 176.44 -0.000947 0.15 176.58 |
|
341. D(H 60,C 15,C 14,C 13) 2.88 0.000746 -0.12 2.76 |
|
342. D(C 16,C 15,C 14,C 38) -1.83 -0.000092 -0.00 -1.84 |
|
343. D(C 16,C 15,C 14,C 13) -175.39 0.001601 -0.27 -175.66 |
|
344. D(H 61,C 16,C 15,C 14) -178.18 -0.000414 0.08 -178.10 |
|
345. D(C 17,C 16,C 15,H 60) -173.70 0.002160 -0.34 -174.04 |
|
346. D(C 17,C 16,C 15,C 14) 4.57 0.001309 -0.19 4.38 |
|
347. D(H 61,C 16,C 15,H 60) 3.55 0.000437 -0.07 3.48 |
|
348. D(C 39,C 17,C 16,H 61) -177.99 0.000863 -0.13 -178.12 |
|
349. D(C 39,C 17,C 16,C 15) -0.78 -0.001010 0.16 -0.62 |
|
350. D(C 18,C 17,C 16,H 61) 3.22 0.000064 0.00 3.22 |
|
351. D(C 18,C 17,C 16,C 15) -179.57 -0.001809 0.29 -179.28 |
|
352. D(H 63,C 18,C 17,C 39) 137.59 0.000910 -0.15 137.44 |
|
353. D(H 62,C 18,C 17,C 39) -109.38 -0.000282 -0.01 -109.39 |
|
354. D(H 62,C 18,C 17,C 16) 69.41 0.000638 -0.15 69.27 |
|
355. D(H 63,C 18,C 17,C 16) -43.62 0.001831 -0.28 -43.90 |
|
356. D(C 19,C 18,C 17,C 39) 12.16 0.000980 -0.17 11.99 |
|
357. D(C 19,C 18,C 17,C 16) -169.05 0.001900 -0.30 -169.35 |
|
358. D(H 65,C 19,C 18,H 63) 117.10 -0.001523 0.20 117.31 |
|
359. D(H 65,C 19,C 18,C 17) -118.06 -0.001537 0.19 -117.87 |
|
360. D(H 64,C 19,C 18,H 63) 3.11 0.000881 -0.08 3.03 |
|
361. D(H 64,C 19,C 18,H 62) -111.81 0.001262 -0.16 -111.98 |
|
362. D(H 64,C 19,C 18,C 17) 127.94 0.000867 -0.09 127.85 |
|
363. D(C 20,C 19,C 18,H 63) -122.60 -0.000642 0.11 -122.50 |
|
364. D(H 65,C 19,C 18,H 62) 2.18 -0.001141 0.12 2.30 |
|
365. D(C 20,C 19,C 18,H 62) 122.48 -0.000260 0.02 122.50 |
|
366. D(C 20,C 19,C 18,C 17) 2.23 -0.000656 0.10 2.33 |
|
367. D(C 40,C 20,C 19,H 65) 104.82 -0.001392 0.20 105.02 |
|
368. D(C 40,C 20,C 19,H 64) -139.86 0.000593 -0.06 -139.91 |
|
369. D(C 40,C 20,C 19,C 18) -14.94 -0.000542 0.07 -14.86 |
|
370. D(C 21,C 20,C 19,H 65) -75.14 -0.003388 0.51 -74.63 |
|
371. D(C 21,C 20,C 19,H 64) 40.18 -0.001403 0.25 40.44 |
|
372. D(C 21,C 20,C 19,C 18) 165.10 -0.002538 0.38 165.49 |
|
373. D(C 22,C 21,C 20,C 19) -178.04 0.004502 -0.72 -178.76 |
|
374. D(H 66,C 21,C 20,C 40) 179.46 -0.001438 0.20 179.66 |
|
375. D(H 66,C 21,C 20,C 19) -0.58 0.000576 -0.11 -0.69 |
|
376. D(C 22,C 21,C 20,C 40) 2.00 0.002488 -0.40 1.59 |
|
377. D(C 42,C 22,C 21,H 66) 173.24 -0.000496 0.07 173.31 |
|
378. D(C 42,C 22,C 21,C 20) -9.29 -0.004443 0.68 -8.61 |
|
379. D(C 23,C 22,C 21,H 66) -6.85 -0.002855 0.43 -6.43 |
|
380. D(C 23,C 22,C 21,C 20) 170.62 -0.006802 1.03 171.65 |
|
381. D(H 67,C 23,C 22,C 42) -177.06 -0.001369 0.16 -176.90 |
|
382. D(H 67,C 23,C 22,C 21) 3.03 0.001014 -0.19 2.84 |
|
383. D(C 24,C 23,C 22,C 42) 4.54 0.003031 -0.52 4.02 |
|
384. D(C 24,C 23,C 22,C 21) -175.36 0.005414 -0.87 -176.23 |
|
385. D(C 29,C 24,C 23,H 67) 172.51 -0.001764 0.26 172.76 |
|
386. D(C 29,C 24,C 23,C 22) -9.08 -0.006080 0.92 -8.16 |
|
387. D(C 25,C 24,C 23,H 67) -7.30 -0.003333 0.51 -6.80 |
|
388. D(C 25,C 24,C 23,C 22) 171.11 -0.007649 1.17 172.28 |
|
389. D(H 68,C 25,C 24,C 29) -177.16 0.000985 -0.20 -177.36 |
|
390. D(H 68,C 25,C 24,C 23) 2.65 0.002545 -0.44 2.21 |
|
391. D(C 26,C 25,C 24,C 29) -0.43 0.002592 -0.43 -0.86 |
|
392. D(C 26,C 25,C 24,C 23) 179.37 0.004151 -0.68 178.70 |
|
393. D(H 69,C 26,C 25,H 68) -6.66 -0.001671 0.27 -6.38 |
|
394. D(H 69,C 26,C 25,C 24) 176.55 -0.003397 0.52 177.07 |
|
395. D(C 27,C 26,C 25,H 68) 169.07 -0.004113 0.59 169.66 |
|
396. D(C 27,C 26,C 25,C 24) -7.72 -0.005839 0.84 -6.89 |
|
397. D(C 28,C 27,C 26,H 69) -174.63 0.000030 -0.01 -174.65 |
|
398. D(C 28,C 27,C 26,C 25) 9.58 0.002114 -0.29 9.29 |
|
399. D(C 0,C 27,C 26,H 69) 15.56 -0.001270 0.17 15.73 |
|
400. D(C 0,C 27,C 26,C 25) -160.23 0.000814 -0.11 -160.34 |
|
401. D(C 28,C 27,C 0,H 43) 162.67 -0.003207 0.48 163.15 |
|
402. D(C 28,C 27,C 0,C 1) -25.46 -0.002888 0.43 -25.03 |
|
403. D(C 26,C 27,C 0,H 43) -27.74 -0.003533 0.44 -27.30 |
|
404. D(C 26,C 27,C 0,C 1) 144.12 -0.003214 0.39 144.52 |
|
405. D(C 33,C 28,C 27,C 26) 175.34 -0.000811 0.12 175.46 |
|
406. D(C 33,C 28,C 27,C 0) -13.43 -0.000428 0.01 -13.42 |
|
407. D(C 29,C 28,C 27,C 26) -4.55 0.001131 -0.23 -4.78 |
|
408. D(C 29,C 28,C 27,C 0) 166.69 0.001514 -0.35 166.34 |
|
409. D(C 30,C 29,C 28,C 33) -3.42 -0.005291 0.72 -2.71 |
|
410. D(C 30,C 29,C 28,C 27) 176.46 -0.007389 1.10 177.56 |
|
411. D(C 24,C 29,C 28,C 33) 176.82 -0.002001 0.22 177.03 |
|
412. D(C 24,C 29,C 28,C 27) -3.30 -0.004099 0.60 -2.70 |
|
413. D(C 30,C 29,C 24,C 25) -174.18 0.004204 -0.59 -174.78 |
|
414. D(C 30,C 29,C 24,C 23) 5.98 0.002858 -0.41 5.57 |
|
415. D(C 28,C 29,C 24,C 25) 5.59 0.001126 -0.15 5.45 |
|
416. D(C 28,C 29,C 24,C 23) -174.25 -0.000221 0.04 -174.21 |
|
417. D(C 42,C 30,C 29,C 28) -178.83 0.003762 -0.62 -179.45 |
|
418. D(C 42,C 30,C 29,C 24) 0.93 0.000469 -0.13 0.81 |
|
419. D(C 31,C 30,C 29,C 28) -5.58 -0.001271 0.15 -5.43 |
|
420. D(C 31,C 30,C 29,C 24) 174.18 -0.004564 0.64 174.82 |
|
421. D(C 34,C 31,C 30,C 42) 4.51 0.002490 -0.32 4.19 |
|
422. D(C 34,C 31,C 30,C 29) -169.37 0.005085 -0.75 -170.12 |
|
423. D(C 32,C 31,C 30,C 42) 174.30 0.002275 -0.16 174.14 |
|
424. D(C 32,C 31,C 30,C 29) 0.42 0.004870 -0.59 -0.17 |
|
425. D(C 33,C 32,C 31,C 34) -174.60 0.001044 -0.03 -174.63 |
|
426. D(C 33,C 32,C 31,C 30) 15.34 0.000526 -0.09 15.26 |
|
427. D(C 5,C 32,C 31,C 34) -20.76 -0.000350 0.07 -20.68 |
|
428. D(C 5,C 32,C 31,C 30) 169.19 -0.000868 0.02 169.20 |
|
429. D(C 33,C 32,C 5,C 6) -139.88 0.007962 -1.11 -140.99 |
|
430. D(C 33,C 32,C 5,C 4) 66.57 0.006060 -0.79 65.78 |
|
431. D(C 31,C 32,C 5,C 6) 62.33 0.003147 -0.55 61.78 |
|
432. D(C 31,C 32,C 5,C 4) -91.22 0.001245 -0.23 -91.45 |
|
433. D(H 70,C 33,C 32,C 5) 67.19 -0.003518 0.51 67.70 |
|
434. D(C 28,C 33,C 32,C 31) -22.72 -0.006067 0.82 -21.90 |
|
435. D(C 28,C 33,C 32,C 5) -175.97 -0.007502 1.04 -174.93 |
|
436. D(C 2,C 33,C 32,C 5) -46.75 -0.005278 0.57 -46.18 |
|
437. D(H 70,C 33,C 28,C 29) 126.57 -0.005352 0.65 127.23 |
|
438. D(H 70,C 33,C 28,C 27) -53.32 -0.003602 0.35 -52.97 |
|
439. D(C 32,C 33,C 28,C 29) 15.37 0.005849 -0.79 14.58 |
|
440. D(C 32,C 33,C 28,C 27) -164.52 0.007599 -1.09 -165.62 |
|
441. D(C 2,C 33,C 28,C 29) -118.27 -0.002283 0.20 -118.08 |
|
442. D(C 2,C 33,C 28,C 27) 61.83 -0.000533 -0.10 61.72 |
|
443. D(H 70,C 33,C 2,H 45) 163.63 0.000674 -0.09 163.54 |
|
444. D(H 70,C 33,C 2,C 3) -79.45 -0.000805 0.09 -79.36 |
|
445. D(H 70,C 33,C 2,C 1) 52.52 -0.001070 -0.03 52.49 |
|
446. D(C 32,C 33,C 2,H 45) -83.82 -0.001420 0.32 -83.49 |
|
447. D(C 32,C 33,C 2,C 3) 33.10 -0.002899 0.50 33.60 |
|
448. D(C 2,C 33,C 32,C 31) 106.49 -0.003843 0.36 106.85 |
|
449. D(C 32,C 33,C 2,C 1) 165.07 -0.003163 0.39 165.46 |
|
450. D(C 28,C 33,C 2,H 45) 44.72 -0.003162 0.39 45.11 |
|
451. D(C 28,C 33,C 2,C 3) 161.63 -0.004641 0.57 162.20 |
|
452. D(H 70,C 33,C 32,C 31) -139.57 -0.002083 0.29 -139.28 |
|
453. D(C 28,C 33,C 2,C 1) -66.39 -0.004905 0.46 -65.94 |
|
454. D(C 36,C 34,C 31,C 32) -169.00 -0.000500 -0.11 -169.11 |
|
455. D(C 36,C 34,C 31,C 30) 0.47 -0.000513 0.03 0.50 |
|
456. D(C 35,C 34,C 31,C 32) -13.81 -0.006890 0.84 -12.97 |
|
457. D(C 35,C 34,C 31,C 30) 155.66 -0.006903 0.98 156.64 |
|
458. D(C 10,C 35,C 34,C 31) -135.69 0.002923 -0.71 -136.40 |
|
459. D(C 6,C 35,C 34,C 36) 158.00 -0.003377 0.51 158.51 |
|
460. D(C 6,C 35,C 34,C 31) 2.13 -0.000595 -0.06 2.07 |
|
461. D(C 34,C 35,C 10,C 11) -51.74 -0.012202 1.73 -50.02 |
|
462. D(C 34,C 35,C 10,C 9) 81.13 -0.020447 2.98 84.12 |
|
463. D(C 6,C 35,C 10,C 11) 174.46 -0.009170 1.12 175.59 |
|
464. D(C 6,C 35,C 10,C 9) -52.66 -0.017415 2.38 -50.28 |
|
465. D(C 34,C 35,C 6,C 7) -85.06 0.007212 -1.19 -86.24 |
|
466. D(C 34,C 35,C 6,C 5) 45.25 0.008582 -0.99 44.26 |
|
467. D(C 10,C 35,C 6,C 7) 50.56 0.002557 -0.35 50.20 |
|
468. D(C 10,C 35,C 34,C 36) 20.18 0.000141 -0.14 20.04 |
|
469. D(C 10,C 35,C 6,C 5) -179.14 0.003927 -0.16 -179.29 |
|
470. D(C 41,C 36,C 34,C 35) -160.78 0.004743 -0.70 -161.48 |
|
471. D(C 41,C 36,C 34,C 31) -5.64 -0.002526 0.34 -5.29 |
|
472. D(C 37,C 36,C 34,C 35) 9.37 0.002300 -0.29 9.09 |
|
473. D(C 37,C 36,C 34,C 31) 164.52 -0.004969 0.76 165.27 |
|
474. D(C 38,C 37,C 36,C 34) -172.67 0.002783 -0.45 -173.12 |
|
475. D(C 11,C 37,C 36,C 41) 161.28 -0.004490 0.66 161.95 |
|
476. D(C 11,C 37,C 36,C 34) -8.27 -0.000308 0.03 -8.24 |
|
477. D(C 38,C 37,C 11,C 12) -8.34 0.001288 -0.19 -8.53 |
|
478. D(C 38,C 37,C 11,C 10) 142.47 -0.006124 1.00 143.47 |
|
479. D(C 36,C 37,C 11,C 12) -172.68 0.003299 -0.58 -173.26 |
|
480. D(C 38,C 37,C 36,C 41) -3.11 -0.001399 0.18 -2.94 |
|
481. D(C 36,C 37,C 11,C 10) -21.86 -0.004113 0.61 -21.26 |
|
482. D(C 39,C 38,C 37,C 36) -5.28 -0.001262 0.15 -5.13 |
|
483. D(C 39,C 38,C 37,C 11) -169.67 0.001557 -0.30 -169.97 |
|
484. D(C 14,C 38,C 37,C 36) 165.52 -0.002801 0.41 165.93 |
|
485. D(C 14,C 38,C 37,C 11) 1.14 0.000018 -0.05 1.09 |
|
486. D(C 39,C 38,C 14,C 15) -4.60 -0.001839 0.27 -4.33 |
|
487. D(C 39,C 38,C 14,C 13) 168.55 -0.003676 0.56 169.10 |
|
488. D(C 37,C 38,C 14,C 15) -175.22 0.000374 -0.06 -175.28 |
|
489. D(C 37,C 38,C 14,C 13) -2.07 -0.001463 0.23 -1.84 |
|
490. D(C 40,C 39,C 38,C 14) -164.24 0.003055 -0.47 -164.71 |
|
491. D(C 17,C 39,C 38,C 37) 178.93 -0.000002 0.03 178.96 |
|
492. D(C 17,C 39,C 38,C 14) 8.12 0.001687 -0.25 7.87 |
|
493. D(C 40,C 39,C 17,C 18) -14.40 -0.001445 0.19 -14.22 |
|
494. D(C 40,C 39,C 17,C 16) 166.83 -0.002370 0.32 167.16 |
|
495. D(C 38,C 39,C 17,C 18) 173.30 0.000520 -0.09 173.21 |
|
496. D(C 40,C 39,C 38,C 37) 6.57 0.001365 -0.19 6.38 |
|
497. D(C 38,C 39,C 17,C 16) -5.46 -0.000404 0.05 -5.42 |
|
498. D(C 41,C 40,C 20,C 21) 6.63 0.000852 -0.14 6.49 |
|
499. D(C 41,C 40,C 20,C 19) -173.33 -0.001152 0.15 -173.18 |
|
500. D(C 39,C 40,C 20,C 21) -166.17 0.002636 -0.41 -166.58 |
|
501. D(C 39,C 40,C 20,C 19) 13.87 0.000631 -0.11 13.76 |
|
502. D(C 41,C 40,C 39,C 38) 0.50 -0.000067 0.01 0.51 |
|
503. D(C 41,C 40,C 39,C 17) -171.54 0.002302 -0.32 -171.86 |
|
504. D(C 20,C 40,C 39,C 38) 173.06 -0.002487 0.35 173.41 |
|
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000117 0.03 1.05 |
|
506. D(C 42,C 41,C 40,C 39) 165.33 -0.005232 0.76 166.08 |
|
507. D(C 42,C 41,C 40,C 20) -7.52 -0.003303 0.48 -7.04 |
|
508. D(C 36,C 41,C 40,C 39) -8.58 -0.001224 0.17 -8.41 |
|
509. D(C 36,C 41,C 40,C 20) 178.58 0.000705 -0.11 178.47 |
|
510. D(C 42,C 41,C 36,C 37) -163.84 0.005635 -0.83 -164.67 |
|
511. D(C 42,C 41,C 36,C 34) 5.93 0.002481 -0.32 5.61 |
|
512. D(C 40,C 41,C 36,C 37) 10.02 0.002067 -0.29 9.73 |
|
513. D(C 40,C 41,C 36,C 34) 179.79 -0.001087 0.22 180.01 |
|
514. D(C 30,C 42,C 41,C 36) -0.94 -0.000759 0.06 -0.88 |
|
515. D(C 22,C 42,C 41,C 40) -0.02 0.000949 -0.16 -0.17 |
|
516. D(C 22,C 42,C 41,C 36) 173.61 -0.003811 0.53 174.14 |
|
517. D(C 41,C 42,C 30,C 31) -4.26 -0.002048 0.29 -3.97 |
|
518. D(C 41,C 42,C 30,C 29) 169.06 -0.006895 1.03 170.10 |
|
519. D(C 22,C 42,C 30,C 31) -179.00 0.000823 -0.15 -179.16 |
|
520. D(C 22,C 42,C 30,C 29) -5.68 -0.004025 0.59 -5.09 |
|
521. D(C 41,C 42,C 22,C 23) -171.86 0.003764 -0.56 -172.42 |
|
522. D(C 41,C 42,C 22,C 21) 8.05 0.001749 -0.29 7.76 |
|
523. D(C 30,C 42,C 22,C 23) 2.93 0.001265 -0.16 2.77 |
|
524. D(C 30,C 42,C 41,C 40) -174.57 0.004001 -0.63 -175.20 |
|
525. D(C 30,C 42,C 22,C 21) -177.16 -0.000750 0.11 -177.05 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 6 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.092250 -2.832121 3.492126 |
|
C 5.756247 -1.568053 3.154137 |
|
C 6.802000 -0.461603 3.157354 |
|
C 6.802131 0.786340 2.190171 |
|
C 8.245264 1.398404 2.254537 |
|
C 9.094763 0.456822 1.436546 |
|
C 10.244903 0.281573 0.661049 |
|
C 10.646196 -1.201838 0.217872 |
|
C 11.865140 -1.141039 -0.719681 |
|
C 13.026595 -0.637127 0.123478 |
|
C 12.687761 0.748736 0.626379 |
|
C 13.752020 1.419742 1.318058 |
|
C 14.904504 1.874508 0.486186 |
|
C 16.286829 1.591707 1.088145 |
|
C 16.309457 1.224871 2.549929 |
|
C 17.547006 1.022430 3.125571 |
|
C 17.644195 0.595062 4.442135 |
|
C 16.516025 0.279782 5.168112 |
|
C 16.687752 -0.161106 6.594137 |
|
C 15.444637 -0.743255 7.290468 |
|
C 14.194425 -0.867092 6.469685 |
|
C 13.165779 -1.639408 6.931616 |
|
C 11.955342 -1.843573 6.224021 |
|
C 10.931760 -2.743957 6.552817 |
|
C 9.773762 -2.978924 5.787912 |
|
C 8.763631 -3.967805 5.958805 |
|
C 7.649285 -4.098932 5.162932 |
|
C 7.366957 -3.127171 4.174331 |
|
C 8.372429 -2.212200 3.966660 |
|
C 9.571468 -2.100031 4.686291 |
|
C 10.575939 -1.153579 4.365935 |
|
C 10.409222 -0.355302 3.190757 |
|
C 9.276250 -0.570965 2.449129 |
|
C 8.072696 -1.287827 2.853782 |
|
C 11.474501 0.482060 2.674372 |
|
C 11.443730 0.834826 1.296693 |
|
C 12.724594 0.509335 3.340510 |
|
C 13.852973 1.068157 2.673780 |
|
C 15.145362 0.959519 3.289208 |
|
C 15.238637 0.397208 4.592277 |
|
C 14.085152 -0.179225 5.228106 |
|
C 12.845200 -0.206054 4.565737 |
|
C 11.779215 -1.033354 5.059772 |
|
H 5.368715 -3.627645 3.385205 |
|
H 4.721151 -1.311027 2.977256 |
|
H 6.759676 -0.047615 4.177343 |
|
H 6.065172 1.534343 2.479329 |
|
H 6.574760 0.445011 1.178534 |
|
H 8.416849 1.117056 3.323231 |
|
H 8.487685 2.439734 2.479271 |
|
H 9.810343 -1.729980 -0.241860 |
|
H 10.941424 -1.804102 1.084076 |
|
H 12.111298 -2.115630 -1.147690 |
|
H 11.671956 -0.442749 -1.534936 |
|
H 13.130942 -1.287898 1.000657 |
|
H 13.996445 -0.665435 -0.381479 |
|
H 14.778050 2.934307 0.244892 |
|
H 14.837218 1.365597 -0.483696 |
|
H 16.728302 0.751910 0.539129 |
|
H 16.936602 2.453488 0.916430 |
|
H 18.444398 1.173161 2.540106 |
|
H 18.624585 0.472752 4.882847 |
|
H 17.022317 0.721325 7.152780 |
|
H 17.518224 -0.871368 6.648766 |
|
H 15.702123 -1.712424 7.724565 |
|
H 15.216475 -0.080946 8.134026 |
|
H 13.292688 -2.151475 7.880295 |
|
H 11.043327 -3.322412 7.465503 |
|
H 8.839485 -4.638789 6.806095 |
|
H 6.951356 -4.907983 5.329975 |
|
H 7.813137 -1.860260 1.940917 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.512685 -5.351932 6.599161 |
|
1 C 6.0000 0 12.011 10.877730 -2.963191 5.960456 |
|
2 C 6.0000 0 12.011 12.853917 -0.872304 5.966534 |
|
3 C 6.0000 0 12.011 12.854164 1.485966 4.138824 |
|
4 C 6.0000 0 12.011 15.581291 2.642600 4.260457 |
|
5 C 6.0000 0 12.011 17.186611 0.863269 2.714679 |
|
6 C 6.0000 0 12.011 19.360061 0.532096 1.249201 |
|
7 C 6.0000 0 12.011 20.118395 -2.271145 0.411718 |
|
8 C 6.0000 0 12.011 22.421866 -2.156251 -1.360000 |
|
9 C 6.0000 0 12.011 24.616697 -1.203995 0.233340 |
|
10 C 6.0000 0 12.011 23.976393 1.414906 1.183684 |
|
11 C 6.0000 0 12.011 25.987551 2.682924 2.490768 |
|
12 C 6.0000 0 12.011 28.165432 3.542307 0.918757 |
|
13 C 6.0000 0 12.011 30.777646 3.007890 2.056296 |
|
14 C 6.0000 0 12.011 30.820408 2.314671 4.818668 |
|
15 C 6.0000 0 12.011 33.159036 1.932113 5.906473 |
|
16 C 6.0000 0 12.011 33.342697 1.124505 8.394418 |
|
17 C 6.0000 0 12.011 31.210765 0.528710 9.766317 |
|
18 C 6.0000 0 12.011 31.535282 -0.304445 12.461114 |
|
19 C 6.0000 0 12.011 29.186134 -1.404549 13.776988 |
|
20 C 6.0000 0 12.011 26.823576 -1.638566 12.225933 |
|
21 C 6.0000 0 12.011 24.879718 -3.098033 13.098855 |
|
22 C 6.0000 0 12.011 22.592322 -3.483848 11.761695 |
|
23 C 6.0000 0 12.011 20.658032 -5.185327 12.383030 |
|
24 C 6.0000 0 12.011 18.469734 -5.629350 10.937568 |
|
25 C 6.0000 0 12.011 16.560863 -7.498065 11.260510 |
|
26 C 6.0000 0 12.011 14.455054 -7.745860 9.756528 |
|
27 C 6.0000 0 12.011 13.921532 -5.909498 7.888342 |
|
28 C 6.0000 0 12.011 15.821598 -4.180453 7.495900 |
|
29 C 6.0000 0 12.011 18.087453 -3.968483 8.855806 |
|
30 C 6.0000 0 12.011 19.985629 -2.179949 8.250421 |
|
31 C 6.0000 0 12.011 19.670578 -0.671424 6.029657 |
|
32 C 6.0000 0 12.011 17.529573 -1.078968 4.628183 |
|
33 C 6.0000 0 12.011 15.255184 -2.433641 5.392867 |
|
34 C 6.0000 0 12.011 21.683665 0.910961 5.053831 |
|
35 C 6.0000 0 12.011 21.625515 1.577592 2.450395 |
|
36 C 6.0000 0 12.011 24.045997 0.962503 6.312649 |
|
37 C 6.0000 0 12.011 26.178325 2.018525 5.052712 |
|
38 C 6.0000 0 12.011 28.620587 1.813228 6.215701 |
|
39 C 6.0000 0 12.011 28.796850 0.750615 8.678146 |
|
40 C 6.0000 0 12.011 26.617081 -0.338685 9.879688 |
|
41 C 6.0000 0 12.011 24.273911 -0.389386 8.627992 |
|
42 C 6.0000 0 12.011 22.259490 -1.952756 9.561584 |
|
43 H 1.0000 0 1.008 10.145401 -6.855255 6.397110 |
|
44 H 1.0000 0 1.008 8.921682 -2.477481 5.626199 |
|
45 H 1.0000 0 1.008 12.773936 -0.089980 7.894035 |
|
46 H 1.0000 0 1.008 11.461514 2.899488 4.685252 |
|
47 H 1.0000 0 1.008 12.424496 0.840949 2.227107 |
|
48 H 1.0000 0 1.008 15.905540 2.110930 6.279996 |
|
49 H 1.0000 0 1.008 16.039401 4.610430 4.685143 |
|
50 H 1.0000 0 1.008 18.538862 -3.269189 -0.457050 |
|
51 H 1.0000 0 1.008 20.676295 -3.409259 2.048607 |
|
52 H 1.0000 0 1.008 22.887035 -3.997961 -2.168819 |
|
53 H 1.0000 0 1.008 22.056800 -0.836674 -2.900608 |
|
54 H 1.0000 0 1.008 24.813883 -2.433774 1.890967 |
|
55 H 1.0000 0 1.008 26.449448 -1.257489 -0.720890 |
|
56 H 1.0000 0 1.008 27.926468 5.545037 0.462779 |
|
57 H 1.0000 0 1.008 28.038280 2.580604 -0.914054 |
|
58 H 1.0000 0 1.008 31.611909 1.420905 1.018806 |
|
59 H 1.0000 0 1.008 32.005540 4.636420 1.731801 |
|
60 H 1.0000 0 1.008 34.854861 2.216953 4.800104 |
|
61 H 1.0000 0 1.008 35.195365 0.893372 9.227244 |
|
62 H 1.0000 0 1.008 32.167516 1.363108 13.516795 |
|
63 H 1.0000 0 1.008 33.104646 -1.646646 12.564346 |
|
64 H 1.0000 0 1.008 29.672712 -3.236013 14.597312 |
|
65 H 1.0000 0 1.008 28.754971 -0.152965 15.371082 |
|
66 H 1.0000 0 1.008 25.119540 -4.065698 14.891599 |
|
67 H 1.0000 0 1.008 20.868863 -6.278448 14.107757 |
|
68 H 1.0000 0 1.008 16.704205 -8.766041 12.861655 |
|
69 H 1.0000 0 1.008 13.136159 -9.274743 10.072193 |
|
70 H 1.0000 0 1.008 14.764689 -3.515382 3.667801 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
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|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
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|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
|
* started run on 2022/08/04 at 09:41:12.609 |
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|
------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.55543538343258 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.0750209 -0.108075E+03 0.264E-01 0.75 0.0 T |
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2 -108.0734036 0.161729E-02 0.222E-01 0.74 1.0 T |
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3 -108.0702701 0.313356E-02 0.269E-01 0.74 1.0 T |
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4 -108.0735115 -0.324139E-02 0.151E-01 0.76 1.0 T |
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5 -108.0754881 -0.197665E-02 0.214E-02 0.74 1.0 T |
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6 -108.0755267 -0.385670E-04 0.530E-03 0.74 2.2 T |
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7 -108.0755274 -0.709601E-06 0.321E-03 0.74 3.7 T |
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8 -108.0755275 -0.673391E-07 0.188E-03 0.74 6.3 T |
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9 -108.0755276 -0.153151E-06 0.952E-04 0.74 12.5 T |
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10 -108.0755277 -0.836465E-07 0.301E-04 0.74 39.4 T |
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|
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*** convergence criteria satisfied after 10 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6602228 -17.9656 |
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... ... ... ... |
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94 2.0000 -0.3831753 -10.4267 |
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95 2.0000 -0.3819002 -10.3920 |
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96 2.0000 -0.3650817 -9.9344 |
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97 2.0000 -0.3584319 -9.7534 |
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98 2.0000 -0.3428159 -9.3285 |
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99 2.0000 -0.3245921 -8.8326 |
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100 2.0000 -0.3160735 -8.6008 (HOMO) |
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101 0.0000 -0.2888676 -7.8605 (LUMO) |
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102 -0.2794144 -7.6033 |
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103 -0.2569760 -6.9927 |
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104 -0.2435781 -6.6281 |
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105 -0.2408483 -6.5538 |
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... ... ... |
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200 0.7350749 20.0024 |
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------------------------------------------------------------- |
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HL-Gap 0.0272059 Eh 0.7403 eV |
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Fermi-level -0.3024705 Eh -8.2306 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.165 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.382%) |
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Dispersion ... 0 min, 0.002 sec ( 0.971%) |
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classical contributions ... 0 min, 0.000 sec ( 0.219%) |
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integral evaluation ... 0 min, 0.021 sec ( 12.833%) |
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iterations ... 0 min, 0.065 sec ( 39.403%) |
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molecular gradient ... 0 min, 0.075 sec ( 45.673%) |
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printout ... 0 min, 0.001 sec ( 0.512%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.218813609078 Eh :: |
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:: gradient norm 0.101193669060 Eh/a0 :: |
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:: HOMO-LUMO gap 0.740310087764 eV :: |
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::.................................................:: |
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:: SCC energy -108.075527696255 Eh :: |
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:: -> isotropic ES 0.006395534466 Eh :: |
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:: -> anisotropic ES 0.012748174546 Eh :: |
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:: -> anisotropic XC 0.049797091277 Eh :: |
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:: -> dispersion -0.116101825675 Eh :: |
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:: repulsion energy 1.854945609724 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000098 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.218813609078 Eh | |
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| GRADIENT NORM 0.101193669060 Eh/α | |
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| HOMO-LUMO GAP 0.740310087764 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:12.806 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.196 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.196 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.166 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.165 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.218813609080 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.218813609 Eh |
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Current gradient norm .... 0.101193669 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.791448958 |
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Lowest eigenvalues of augmented Hessian: |
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-0.072636063 0.007886994 0.009713391 0.012000354 0.012457016 |
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Length of the computed step .... 0.772299031 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.072636 |
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iter: 1 x= -0.119959 g= 10.701956 f(x)= 0.506446 |
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iter: 2 x= -0.177607 g= 3.613666 f(x)= 0.208320 |
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iter: 3 x= -0.229884 g= 1.442935 f(x)= 0.075433 |
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iter: 4 x= -0.256072 g= 0.768596 f(x)= 0.020128 |
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iter: 5 x= -0.260355 g= 0.587460 f(x)= 0.002516 |
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iter: 6 x= -0.260447 g= 0.563531 f(x)= 0.000052 |
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iter: 7 x= -0.260447 g= 0.563033 f(x)= 0.000000 |
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iter: 8 x= -0.260447 g= 0.563033 f(x)= 0.000000 |
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The output lambda is .... -0.260447 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0887512832 RMS(Int)= 0.3869073559 |
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Iter 1: RMS(Cart)= 0.0019211945 RMS(Int)= 0.0006224217 |
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Iter 2: RMS(Cart)= 0.0000936857 RMS(Int)= 0.0000285845 |
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Iter 3: RMS(Cart)= 0.0000052446 RMS(Int)= 0.0000019300 |
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Iter 4: RMS(Cart)= 0.0000002998 RMS(Int)= 0.0000001323 |
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Iter 5: RMS(Cart)= 0.0000000193 RMS(Int)= 0.0000000081 |
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done |
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Storing new coordinates .... done |
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|
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0362505557 0.0000050000 NO |
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RMS gradient 0.0044533429 0.0001000000 NO |
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MAX gradient 0.0263114068 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0818851009 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0357 Max(Angles) 1.66 |
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Max(Dihed) 4.69 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3509 0.001486 -0.0022 1.3487 |
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2. B(C 2,C 1) 1.5224 -0.000225 -0.0001 1.5224 |
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3. B(C 3,C 2) 1.5789 0.003858 -0.0078 1.5710 |
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4. B(C 4,C 3) 1.5689 -0.001433 0.0013 1.5702 |
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5. B(C 5,C 4) 1.5091 0.008475 -0.0096 1.4995 |
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6. B(C 6,C 5) 1.3982 0.002094 -0.0022 1.3959 |
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7. B(C 7,C 6) 1.5994 0.026311 -0.0357 1.5636 |
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8. B(C 8,C 7) 1.5390 0.000264 -0.0007 1.5383 |
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9. B(C 9,C 8) 1.5211 -0.000799 0.0007 1.5218 |
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10. B(C 10,C 9) 1.5127 0.006702 -0.0067 1.5060 |
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11. B(C 11,C 10) 1.4357 -0.001808 0.0022 1.4379 |
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12. B(C 12,C 11) 1.4923 -0.000825 0.0010 1.4933 |
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13. B(C 13,C 12) 1.5340 -0.000437 0.0000 1.5340 |
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14. B(C 14,C 13) 1.5073 0.002236 -0.0025 1.5048 |
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15. B(C 15,C 14) 1.3798 -0.000798 0.0008 1.3806 |
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16. B(C 16,C 15) 1.3876 0.000701 -0.0007 1.3869 |
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17. B(C 17,C 16) 1.3781 0.001038 -0.0007 1.3774 |
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18. B(C 18,C 17) 1.5025 -0.000064 -0.0000 1.5024 |
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19. B(C 19,C 18) 1.5392 0.002938 -0.0030 1.5361 |
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20. B(C 20,C 19) 1.5007 0.001991 -0.0014 1.4992 |
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21. B(C 21,C 20) 1.3667 0.004106 -0.0032 1.3635 |
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22. B(C 22,C 21) 1.4169 0.004370 -0.0031 1.4137 |
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23. B(C 23,C 22) 1.4023 0.009715 -0.0084 1.3939 |
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24. B(C 24,C 23) 1.4076 0.008975 -0.0079 1.3996 |
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25. B(C 25,C 24) 1.4239 0.005189 -0.0049 1.4190 |
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26. B(C 26,C 25) 1.3756 0.004032 -0.0038 1.3719 |
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27. B(C 27,C 26) 1.4147 -0.001472 0.0014 1.4161 |
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28. B(C 27,C 0) 1.4756 0.005224 -0.0062 1.4694 |
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29. B(C 28,C 27) 1.3752 -0.000950 0.0018 1.3771 |
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30. B(C 29,C 28) 1.4029 0.006470 -0.0055 1.3974 |
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31. B(C 29,C 24) 1.4237 -0.003839 0.0042 1.4279 |
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32. B(C 30,C 29) 1.4168 0.002464 -0.0019 1.4149 |
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33. B(C 31,C 30) 1.4304 -0.005906 0.0066 1.4370 |
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34. B(C 32,C 31) 1.3712 0.005358 -0.0042 1.3669 |
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35. B(C 32,C 5) 1.4542 -0.015231 0.0161 1.4703 |
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36. B(C 33,C 32) 1.4581 -0.000507 0.0017 1.4599 |
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37. B(C 33,C 28) 1.4774 -0.000549 0.0009 1.4783 |
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38. B(C 33,C 2) 1.5458 0.002571 -0.0020 1.5438 |
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39. B(C 34,C 31) 1.4501 -0.001709 0.0026 1.4526 |
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40. B(C 35,C 34) 1.4225 -0.001827 0.0018 1.4242 |
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41. B(C 35,C 10) 1.4157 -0.002867 0.0033 1.4191 |
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42. B(C 35,C 6) 1.4654 -0.009205 0.0089 1.4743 |
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43. B(C 36,C 34) 1.4168 0.000828 -0.0010 1.4158 |
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44. B(C 37,C 36) 1.4248 0.000688 -0.0012 1.4236 |
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45. B(C 37,C 11) 1.4042 0.000797 -0.0014 1.4028 |
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46. B(C 38,C 37) 1.4356 -0.005176 0.0051 1.4406 |
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47. B(C 38,C 14) 1.4043 0.001806 -0.0017 1.4026 |
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48. B(C 39,C 38) 1.4223 0.001105 -0.0016 1.4207 |
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49. B(C 39,C 17) 1.4061 0.000646 -0.0006 1.4055 |
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50. B(C 40,C 39) 1.4377 0.001786 -0.0017 1.4360 |
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51. B(C 40,C 20) 1.4236 -0.002013 0.0019 1.4255 |
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52. B(C 41,C 40) 1.4060 0.003131 -0.0030 1.4030 |
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53. B(C 41,C 36) 1.4239 -0.005468 0.0052 1.4291 |
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54. B(C 42,C 41) 1.4369 0.006257 -0.0064 1.4306 |
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55. B(C 42,C 30) 1.3942 0.003114 -0.0020 1.3921 |
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56. B(C 42,C 22) 1.4293 -0.003413 0.0035 1.4328 |
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57. B(H 43,C 0) 1.0806 -0.000031 0.0002 1.0809 |
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58. B(H 44,C 1) 1.0811 0.000623 -0.0005 1.0806 |
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59. B(H 45,C 2) 1.1016 0.000068 0.0000 1.1016 |
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60. B(H 46,C 3) 1.0891 0.000308 -0.0002 1.0889 |
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61. B(H 47,C 3) 1.0916 0.000084 -0.0001 1.0915 |
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62. B(H 48,C 4) 1.1183 0.003101 -0.0036 1.1147 |
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63. B(H 49,C 4) 1.0925 0.000584 -0.0006 1.0919 |
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64. B(H 50,C 7) 1.0904 -0.000505 0.0007 1.0911 |
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65. B(H 51,C 7) 1.0955 0.001226 -0.0009 1.0946 |
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66. B(H 52,C 8) 1.0925 0.000621 -0.0007 1.0919 |
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67. B(H 53,C 8) 1.0907 -0.000098 0.0001 1.0908 |
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68. B(H 54,C 9) 1.0972 0.000533 -0.0003 1.0969 |
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69. B(H 55,C 9) 1.0938 0.000703 -0.0007 1.0931 |
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70. B(H 56,C 12) 1.0943 -0.000182 0.0003 1.0945 |
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71. B(H 57,C 12) 1.0974 0.000815 -0.0009 1.0964 |
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72. B(H 58,C 13) 1.0962 0.000360 -0.0004 1.0958 |
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73. B(H 59,C 13) 1.0929 0.000217 -0.0002 1.0927 |
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74. B(H 60,C 15) 1.0820 0.001033 -0.0010 1.0811 |
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75. B(H 61,C 16) 1.0818 0.000509 -0.0005 1.0814 |
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76. B(H 62,C 18) 1.0967 0.000428 -0.0004 1.0963 |
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77. B(H 63,C 18) 1.0941 0.000463 -0.0005 1.0937 |
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78. B(H 64,C 19) 1.0927 0.000241 -0.0002 1.0925 |
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79. B(H 65,C 19) 1.0965 -0.000001 0.0000 1.0965 |
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80. B(H 66,C 21) 1.0855 0.000885 -0.0011 1.0844 |
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81. B(H 67,C 23) 1.0863 0.000441 -0.0006 1.0857 |
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82. B(H 68,C 25) 1.0835 -0.000084 -0.0001 1.0834 |
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83. B(H 69,C 26) 1.0815 0.000314 -0.0003 1.0812 |
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84. B(H 70,C 33) 1.1083 0.000846 -0.0009 1.1074 |
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85. A(C 1,C 0,C 27) 121.17 -0.002246 0.22 121.39 |
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86. A(C 27,C 0,H 43) 118.49 0.002112 -0.22 118.27 |
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87. A(C 1,C 0,H 43) 119.84 0.000145 -0.00 119.84 |
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88. A(C 0,C 1,C 2) 120.57 -0.002746 0.30 120.87 |
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89. A(C 0,C 1,H 44) 120.10 0.000962 -0.09 120.01 |
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90. A(C 2,C 1,H 44) 119.03 0.002003 -0.24 118.79 |
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91. A(C 33,C 2,H 45) 114.47 0.000566 -0.12 114.36 |
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92. A(C 3,C 2,C 33) 107.58 -0.003503 0.40 107.99 |
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93. A(C 1,C 2,H 45) 104.40 -0.000960 0.15 104.55 |
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94. A(C 1,C 2,C 33) 100.12 0.002383 -0.11 100.01 |
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95. A(C 1,C 2,C 3) 124.97 0.001086 -0.37 124.61 |
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96. A(C 3,C 2,H 45) 105.67 0.000618 0.01 105.69 |
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97. A(C 2,C 3,C 4) 106.46 -0.003874 0.61 107.07 |
|
98. A(C 4,C 3,H 46) 110.10 0.003437 -0.54 109.55 |
|
99. A(C 2,C 3,H 47) 108.70 0.001817 -0.32 108.38 |
|
100. A(C 4,C 3,H 47) 110.59 -0.002404 0.38 110.97 |
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101. A(C 2,C 3,H 46) 112.34 0.001569 -0.19 112.16 |
|
102. A(H 46,C 3,H 47) 108.65 -0.000654 0.07 108.73 |
|
103. A(C 3,C 4,H 48) 94.71 -0.002129 0.72 95.43 |
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104. A(C 3,C 4,H 49) 125.76 0.005220 -0.98 124.78 |
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105. A(C 5,C 4,H 48) 105.94 0.004684 -0.65 105.29 |
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106. A(C 3,C 4,C 5) 104.60 -0.001659 0.24 104.84 |
|
107. A(H 48,C 4,H 49) 90.53 -0.008926 1.56 92.08 |
|
108. A(C 5,C 4,H 49) 125.54 -0.000284 0.03 125.57 |
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109. A(C 4,C 5,C 6) 147.34 0.006982 -1.23 146.11 |
|
110. A(C 4,C 5,C 32) 97.69 -0.001327 0.45 98.14 |
|
111. A(C 6,C 5,C 32) 101.24 -0.007483 1.21 102.45 |
|
112. A(C 7,C 6,C 35) 105.37 -0.004586 0.81 106.18 |
|
113. A(C 5,C 6,C 35) 112.65 -0.000741 0.28 112.92 |
|
114. A(C 5,C 6,C 7) 118.45 0.002392 -0.19 118.26 |
|
115. A(C 6,C 7,H 51) 111.00 -0.000037 0.11 111.11 |
|
116. A(C 8,C 7,H 50) 111.68 0.001305 -0.31 111.37 |
|
117. A(C 6,C 7,H 50) 111.95 0.002231 -0.36 111.59 |
|
118. A(C 6,C 7,C 8) 109.32 0.001946 -0.38 108.95 |
|
119. A(H 50,C 7,H 51) 105.88 -0.001413 0.26 106.14 |
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120. A(C 8,C 7,H 51) 106.85 -0.004466 0.78 107.63 |
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121. A(C 7,C 8,C 9) 106.27 -0.001869 0.39 106.66 |
|
122. A(C 9,C 8,H 52) 109.92 -0.002013 0.27 110.19 |
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123. A(C 7,C 8,H 52) 112.45 0.004332 -0.63 111.82 |
|
124. A(C 9,C 8,H 53) 109.72 0.000406 -0.06 109.66 |
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125. A(H 52,C 8,H 53) 108.55 -0.000347 0.05 108.60 |
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126. A(C 7,C 8,H 53) 109.90 -0.000574 0.00 109.90 |
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127. A(C 8,C 9,H 55) 114.37 -0.000860 0.10 114.46 |
|
128. A(C 10,C 9,H 55) 112.07 -0.000652 0.25 112.32 |
|
129. A(C 8,C 9,C 10) 108.47 -0.004723 0.67 109.14 |
|
130. A(C 10,C 9,H 54) 107.39 0.006491 -1.06 106.33 |
|
131. A(C 8,C 9,H 54) 108.62 0.003645 -0.52 108.10 |
|
132. A(H 54,C 9,H 55) 105.63 -0.003017 0.44 106.07 |
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133. A(C 11,C 10,C 35) 113.26 0.003530 -0.31 112.94 |
|
134. A(C 9,C 10,C 35) 114.20 0.002443 -0.15 114.05 |
|
135. A(C 9,C 10,C 11) 114.98 -0.009685 1.38 116.36 |
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136. A(C 10,C 11,C 37) 113.67 -0.007322 1.16 114.83 |
|
137. A(C 12,C 11,C 37) 123.98 0.004691 -0.55 123.43 |
|
138. A(C 10,C 11,C 12) 116.51 -0.000355 0.06 116.57 |
|
139. A(H 56,C 12,H 57) 104.31 -0.001620 0.25 104.56 |
|
140. A(C 13,C 12,H 57) 108.46 -0.002107 0.36 108.82 |
|
141. A(C 11,C 12,C 13) 114.90 -0.003379 0.42 115.31 |
|
142. A(C 11,C 12,H 57) 107.70 0.002020 -0.20 107.50 |
|
143. A(C 13,C 12,H 56) 111.67 0.003524 -0.54 111.13 |
|
144. A(C 11,C 12,H 56) 109.20 0.001619 -0.28 108.92 |
|
145. A(C 12,C 13,C 14) 116.04 0.000611 -0.12 115.92 |
|
146. A(H 58,C 13,H 59) 106.62 0.000436 -0.05 106.56 |
|
147. A(C 12,C 13,H 59) 109.19 -0.001565 0.18 109.38 |
|
148. A(C 14,C 13,H 59) 109.59 0.002564 -0.39 109.21 |
|
149. A(C 14,C 13,H 58) 107.05 -0.000415 0.10 107.15 |
|
150. A(C 12,C 13,H 58) 107.92 -0.001683 0.30 108.21 |
|
151. A(C 13,C 14,C 15) 116.99 -0.000712 0.09 117.08 |
|
152. A(C 15,C 14,C 38) 119.74 0.000682 -0.07 119.67 |
|
153. A(C 13,C 14,C 38) 122.96 -0.000129 0.02 122.98 |
|
154. A(C 14,C 15,C 16) 120.25 -0.001648 0.20 120.45 |
|
155. A(C 16,C 15,H 60) 119.88 0.000676 -0.08 119.80 |
|
156. A(C 14,C 15,H 60) 119.85 0.000950 -0.12 119.73 |
|
157. A(C 15,C 16,H 61) 119.00 -0.001647 0.21 119.21 |
|
158. A(C 17,C 16,H 61) 120.09 0.001360 -0.17 119.93 |
|
159. A(C 15,C 16,C 17) 120.86 0.000226 -0.03 120.83 |
|
160. A(C 18,C 17,C 39) 121.13 -0.004151 0.51 121.65 |
|
161. A(C 16,C 17,C 39) 120.59 0.002586 -0.32 120.27 |
|
162. A(C 16,C 17,C 18) 118.27 0.001581 -0.19 118.07 |
|
163. A(C 19,C 18,H 62) 108.68 0.000779 -0.10 108.58 |
|
164. A(C 19,C 18,H 63) 110.18 -0.000316 0.06 110.24 |
|
165. A(H 62,C 18,H 63) 105.39 -0.000708 0.12 105.51 |
|
166. A(C 17,C 18,H 63) 108.94 0.000207 -0.04 108.90 |
|
167. A(C 17,C 18,H 62) 106.39 -0.000217 0.01 106.41 |
|
168. A(C 17,C 18,C 19) 116.62 0.000169 -0.04 116.58 |
|
169. A(C 20,C 19,H 65) 107.29 0.000468 -0.11 107.19 |
|
170. A(C 20,C 19,H 64) 109.90 0.001234 -0.22 109.68 |
|
171. A(C 18,C 19,C 20) 117.17 0.003009 -0.36 116.81 |
|
172. A(C 18,C 19,H 64) 108.96 -0.003152 0.43 109.39 |
|
173. A(H 64,C 19,H 65) 106.21 0.000723 -0.08 106.13 |
|
174. A(C 18,C 19,H 65) 106.72 -0.002475 0.36 107.08 |
|
175. A(C 19,C 20,C 21) 119.26 0.005670 -0.66 118.60 |
|
176. A(C 21,C 20,C 40) 120.67 -0.001508 0.14 120.81 |
|
177. A(C 19,C 20,C 40) 120.07 -0.004154 0.52 120.59 |
|
178. A(C 20,C 21,C 22) 123.75 0.005124 -0.62 123.13 |
|
179. A(C 22,C 21,H 66) 117.93 -0.001926 0.22 118.15 |
|
180. A(C 20,C 21,H 66) 118.29 -0.003294 0.43 118.72 |
|
181. A(C 21,C 22,C 23) 126.80 0.012797 -1.62 125.18 |
|
182. A(C 23,C 22,C 42) 117.71 -0.008572 1.06 118.77 |
|
183. A(C 21,C 22,C 42) 115.49 -0.004219 0.56 116.05 |
|
184. A(C 22,C 23,C 24) 125.47 0.009834 -1.28 124.19 |
|
185. A(C 24,C 23,H 67) 116.88 -0.006186 0.82 117.70 |
|
186. A(C 22,C 23,H 67) 117.64 -0.003699 0.48 118.12 |
|
187. A(C 23,C 24,C 29) 115.74 -0.005496 0.74 116.48 |
|
188. A(C 23,C 24,C 25) 129.37 0.012711 -1.66 127.71 |
|
189. A(C 25,C 24,C 29) 114.88 -0.007207 0.92 115.81 |
|
190. A(C 24,C 25,C 26) 124.85 0.006492 -0.80 124.05 |
|
191. A(C 26,C 25,H 68) 116.75 -0.005736 0.74 117.49 |
|
192. A(C 24,C 25,H 68) 118.31 -0.000686 0.04 118.36 |
|
193. A(C 25,C 26,C 27) 120.03 -0.000550 0.08 120.12 |
|
194. A(C 27,C 26,H 69) 119.54 -0.001680 0.18 119.72 |
|
195. A(C 25,C 26,H 69) 120.31 0.002112 -0.24 120.07 |
|
196. A(C 26,C 27,C 28) 114.62 -0.006561 0.85 115.47 |
|
197. A(C 0,C 27,C 28) 115.39 0.005251 -0.52 114.87 |
|
198. A(C 0,C 27,C 26) 129.26 0.001400 -0.35 128.91 |
|
199. A(C 29,C 28,C 33) 120.65 -0.001483 0.14 120.79 |
|
200. A(C 27,C 28,C 33) 112.44 -0.005936 0.81 113.24 |
|
201. A(C 27,C 28,C 29) 126.91 0.007424 -0.95 125.97 |
|
202. A(C 28,C 29,C 30) 122.91 0.004968 -0.59 122.32 |
|
203. A(C 24,C 29,C 30) 119.12 -0.004874 0.61 119.73 |
|
204. A(C 24,C 29,C 28) 117.97 -0.000085 -0.01 117.95 |
|
205. A(C 31,C 30,C 42) 117.47 -0.006637 0.83 118.30 |
|
206. A(C 29,C 30,C 42) 123.85 0.010784 -1.31 122.53 |
|
207. A(C 29,C 30,C 31) 118.42 -0.004494 0.57 118.99 |
|
208. A(C 32,C 31,C 34) 120.35 -0.002476 0.37 120.72 |
|
209. A(C 30,C 31,C 34) 121.95 0.003490 -0.54 121.41 |
|
210. A(C 30,C 31,C 32) 116.93 -0.001159 0.22 117.15 |
|
211. A(C 31,C 32,C 33) 127.53 0.007255 -1.01 126.52 |
|
212. A(C 5,C 32,C 33) 115.96 -0.008494 1.19 117.15 |
|
213. A(C 5,C 32,C 31) 111.63 0.001958 -0.32 111.31 |
|
214. A(C 28,C 33,C 32) 110.44 -0.006409 0.93 111.37 |
|
215. A(C 2,C 33,C 32) 118.05 0.007846 -1.07 116.98 |
|
216. A(C 2,C 33,C 28) 110.69 0.001581 -0.43 110.25 |
|
217. A(C 32,C 33,H 70) 102.63 -0.005556 0.93 103.56 |
|
218. A(C 28,C 33,H 70) 110.17 0.001739 -0.18 109.99 |
|
219. A(C 2,C 33,H 70) 104.20 0.000602 -0.10 104.10 |
|
220. A(C 35,C 34,C 36) 118.01 -0.002036 0.27 118.29 |
|
221. A(C 31,C 34,C 36) 119.47 0.004846 -0.48 118.98 |
|
222. A(C 31,C 34,C 35) 118.18 -0.004879 0.63 118.81 |
|
223. A(C 10,C 35,C 34) 115.12 -0.003557 0.63 115.74 |
|
224. A(C 6,C 35,C 34) 110.13 0.000753 -0.05 110.08 |
|
225. A(C 6,C 35,C 10) 119.38 -0.000695 0.20 119.57 |
|
226. A(C 37,C 36,C 41) 122.18 0.004687 -0.60 121.58 |
|
227. A(C 34,C 36,C 41) 118.01 -0.006367 0.81 118.83 |
|
228. A(C 34,C 36,C 37) 119.10 0.001217 -0.11 118.99 |
|
229. A(C 36,C 37,C 38) 118.86 0.001205 -0.06 118.80 |
|
230. A(C 11,C 37,C 38) 119.84 -0.001842 0.19 120.03 |
|
231. A(C 11,C 37,C 36) 119.54 0.000025 0.01 119.55 |
|
232. A(C 37,C 38,C 39) 118.80 -0.002568 0.30 119.10 |
|
233. A(C 14,C 38,C 39) 120.18 0.001945 -0.23 119.94 |
|
234. A(C 14,C 38,C 37) 120.42 0.000381 -0.02 120.40 |
|
235. A(C 38,C 39,C 40) 120.74 0.000176 -0.06 120.68 |
|
236. A(C 17,C 39,C 40) 120.95 0.003623 -0.40 120.55 |
|
237. A(C 17,C 39,C 38) 117.89 -0.003984 0.50 118.39 |
|
238. A(C 39,C 40,C 41) 120.45 0.002012 -0.23 120.22 |
|
239. A(C 20,C 40,C 41) 117.99 -0.003274 0.42 118.42 |
|
240. A(C 20,C 40,C 39) 121.19 0.001079 -0.16 121.03 |
|
241. A(C 40,C 41,C 42) 120.21 0.003772 -0.36 119.85 |
|
242. A(C 36,C 41,C 42) 121.48 0.001727 -0.27 121.21 |
|
243. A(C 36,C 41,C 40) 118.06 -0.005809 0.71 118.77 |
|
244. A(C 30,C 42,C 41) 121.25 0.002647 -0.28 120.97 |
|
245. A(C 22,C 42,C 41) 121.00 -0.000510 -0.00 120.99 |
|
246. A(C 22,C 42,C 30) 117.57 -0.002324 0.33 117.90 |
|
247. D(C 2,C 1,C 0,C 27) 14.76 0.003790 -0.83 13.93 |
|
248. D(H 44,C 1,C 0,C 27) -158.92 0.001335 -0.37 -159.29 |
|
249. D(H 44,C 1,C 0,H 43) 12.82 0.001595 -0.42 12.40 |
|
250. D(C 2,C 1,C 0,H 43) -173.50 0.004051 -0.88 -174.38 |
|
251. D(C 3,C 2,C 1,H 44) -37.79 -0.003713 0.65 -37.14 |
|
252. D(C 33,C 2,C 1,C 0) 28.50 -0.004134 0.88 29.38 |
|
253. D(C 33,C 2,C 1,H 44) -157.75 -0.001766 0.43 -157.32 |
|
254. D(H 45,C 2,C 1,H 44) 83.54 -0.002982 0.55 84.09 |
|
255. D(H 45,C 2,C 1,C 0) -90.21 -0.005350 1.00 -89.21 |
|
256. D(C 3,C 2,C 1,C 0) 148.46 -0.006081 1.10 149.56 |
|
257. D(H 46,C 3,C 2,C 33) -167.44 0.003305 -0.68 -168.12 |
|
258. D(C 4,C 3,C 2,C 33) -46.86 0.005927 -1.05 -47.91 |
|
259. D(C 4,C 3,C 2,C 1) -163.39 0.005099 -1.02 -164.42 |
|
260. D(H 47,C 3,C 2,C 33) 72.29 0.001909 -0.43 71.86 |
|
261. D(H 46,C 3,C 2,C 1) 76.03 0.002478 -0.65 75.38 |
|
262. D(H 47,C 3,C 2,H 45) -165.01 0.001039 -0.35 -165.36 |
|
263. D(C 4,C 3,C 2,H 45) 75.85 0.005057 -0.97 74.88 |
|
264. D(H 47,C 3,C 2,C 1) -44.25 0.001081 -0.40 -44.65 |
|
265. D(H 46,C 3,C 2,H 45) -44.73 0.002436 -0.60 -45.33 |
|
266. D(H 48,C 4,C 3,C 2) -32.34 -0.004126 0.46 -31.88 |
|
267. D(C 5,C 4,C 3,C 2) 75.49 -0.000143 0.03 75.52 |
|
268. D(H 48,C 4,C 3,H 47) -150.25 -0.002761 0.30 -149.95 |
|
269. D(H 49,C 4,C 3,C 2) -126.40 0.007790 -1.91 -128.31 |
|
270. D(H 49,C 4,C 3,H 46) -4.38 0.009288 -2.06 -6.45 |
|
271. D(H 49,C 4,C 3,H 47) 115.70 0.009155 -2.07 113.63 |
|
272. D(C 5,C 4,C 3,H 46) -162.49 0.001355 -0.12 -162.61 |
|
273. D(C 5,C 4,C 3,H 47) -42.41 0.001222 -0.12 -42.54 |
|
274. D(H 48,C 4,C 3,H 46) 89.67 -0.002628 0.31 89.98 |
|
275. D(C 6,C 5,C 4,H 48) -105.77 -0.003804 0.56 -105.22 |
|
276. D(C 6,C 5,C 4,H 49) -3.31 -0.011894 2.09 -1.22 |
|
277. D(C 6,C 5,C 4,C 3) 154.86 -0.002399 -0.11 154.75 |
|
278. D(C 32,C 5,C 4,H 48) 19.34 -0.014425 2.73 22.07 |
|
279. D(C 32,C 5,C 4,H 49) 121.80 -0.022514 4.26 126.07 |
|
280. D(C 32,C 5,C 4,C 3) -80.03 -0.013019 2.06 -77.97 |
|
281. D(C 35,C 6,C 5,C 4) 47.83 -0.018951 3.42 51.25 |
|
282. D(C 35,C 6,C 5,C 32) -76.43 -0.009906 1.44 -74.99 |
|
283. D(C 7,C 6,C 5,C 4) 171.38 -0.024119 4.69 176.08 |
|
284. D(C 7,C 6,C 5,C 32) 47.12 -0.015075 2.71 49.83 |
|
285. D(H 51,C 7,C 6,C 35) 59.94 -0.001430 0.24 60.18 |
|
286. D(H 50,C 7,C 6,C 5) 50.93 0.001492 -0.55 50.38 |
|
287. D(C 8,C 7,C 6,C 35) -57.69 0.002867 -0.54 -58.23 |
|
288. D(C 8,C 7,C 6,C 5) 175.22 0.006142 -1.51 173.71 |
|
289. D(H 51,C 7,C 6,C 5) -67.15 0.001845 -0.72 -67.88 |
|
290. D(H 50,C 7,C 6,C 35) 178.02 -0.001783 0.42 178.44 |
|
291. D(H 53,C 8,C 7,H 51) -172.41 0.000268 -0.12 -172.53 |
|
292. D(H 53,C 8,C 7,H 50) 72.24 0.003882 -0.72 71.52 |
|
293. D(H 52,C 8,C 7,H 51) 66.54 -0.001796 0.25 66.80 |
|
294. D(H 52,C 8,C 7,C 6) -173.25 -0.003360 0.63 -172.62 |
|
295. D(H 52,C 8,C 7,H 50) -48.81 0.001818 -0.34 -49.15 |
|
296. D(C 9,C 8,C 7,H 51) -53.76 -0.000623 0.02 -53.73 |
|
297. D(H 53,C 8,C 7,C 6) -52.21 -0.001296 0.25 -51.95 |
|
298. D(C 9,C 8,C 7,H 50) -169.11 0.002991 -0.58 -169.68 |
|
299. D(C 9,C 8,C 7,C 6) 66.45 -0.002187 0.40 66.84 |
|
300. D(H 55,C 9,C 8,H 53) -68.76 0.000804 -0.11 -68.87 |
|
301. D(H 55,C 9,C 8,C 7) 172.47 0.002334 -0.30 172.18 |
|
302. D(H 55,C 9,C 8,H 52) 50.54 -0.000609 0.08 50.62 |
|
303. D(H 54,C 9,C 8,H 52) -67.14 0.001215 -0.19 -67.33 |
|
304. D(H 54,C 9,C 8,H 53) 173.55 0.002628 -0.37 173.18 |
|
305. D(C 10,C 9,C 8,H 53) 57.13 -0.004476 0.79 57.92 |
|
306. D(H 54,C 9,C 8,C 7) 54.78 0.004158 -0.56 54.22 |
|
307. D(C 10,C 9,C 8,H 52) 176.43 -0.005889 0.98 177.41 |
|
308. D(C 10,C 9,C 8,C 7) -61.64 -0.002946 0.60 -61.04 |
|
309. D(C 11,C 10,C 9,C 8) -173.41 0.009334 -1.44 -174.85 |
|
310. D(C 11,C 10,C 9,H 54) 69.38 0.004034 -0.63 68.75 |
|
311. D(C 35,C 10,C 9,H 55) -179.58 0.006391 -1.46 -181.04 |
|
312. D(C 35,C 10,C 9,C 8) 53.20 0.011586 -2.24 50.97 |
|
313. D(C 11,C 10,C 9,H 55) -46.20 0.004138 -0.67 -46.86 |
|
314. D(C 35,C 10,C 9,H 54) -64.01 0.006287 -1.42 -65.43 |
|
315. D(C 37,C 11,C 10,C 35) 50.33 0.010528 -1.97 48.36 |
|
316. D(C 37,C 11,C 10,C 9) -83.50 0.013183 -2.82 -86.32 |
|
317. D(C 12,C 11,C 10,C 35) -155.44 0.005670 -0.87 -156.31 |
|
318. D(C 12,C 11,C 10,C 9) 70.74 0.008325 -1.72 69.02 |
|
319. D(H 57,C 12,C 11,C 37) 136.36 -0.005196 0.98 137.34 |
|
320. D(H 57,C 12,C 11,C 10) -14.94 0.003800 -0.84 -15.79 |
|
321. D(H 56,C 12,C 11,C 37) -110.94 -0.005260 1.03 -109.92 |
|
322. D(H 56,C 12,C 11,C 10) 97.75 0.003736 -0.79 96.96 |
|
323. D(C 13,C 12,C 11,C 37) 15.40 -0.001781 0.39 15.79 |
|
324. D(C 13,C 12,C 11,C 10) -135.91 0.007215 -1.43 -137.33 |
|
325. D(H 59,C 13,C 12,H 56) -14.16 0.001322 -0.31 -14.46 |
|
326. D(H 58,C 13,C 12,H 57) -15.28 0.001270 -0.27 -15.55 |
|
327. D(H 58,C 13,C 12,H 56) -129.67 0.002537 -0.50 -130.17 |
|
328. D(H 58,C 13,C 12,C 11) 105.27 0.000081 -0.00 105.27 |
|
329. D(H 59,C 13,C 12,C 11) -139.22 -0.001133 0.19 -139.03 |
|
330. D(C 14,C 13,C 12,H 57) -135.34 0.002669 -0.54 -135.88 |
|
331. D(C 14,C 13,C 12,H 56) 110.27 0.003936 -0.76 109.50 |
|
332. D(H 59,C 13,C 12,H 57) 100.24 0.000056 -0.09 100.15 |
|
333. D(C 14,C 13,C 12,C 11) -14.80 0.001481 -0.27 -15.06 |
|
334. D(C 38,C 14,C 13,H 58) -111.44 0.002755 -0.49 -111.93 |
|
335. D(C 38,C 14,C 13,H 59) 133.30 0.001164 -0.28 133.02 |
|
336. D(C 15,C 14,C 13,H 58) 62.17 0.001153 -0.16 62.01 |
|
337. D(C 15,C 14,C 13,H 59) -53.09 -0.000438 0.05 -53.04 |
|
338. D(C 38,C 14,C 13,C 12) 9.09 0.000674 -0.12 8.97 |
|
339. D(C 15,C 14,C 13,C 12) -177.30 -0.000928 0.22 -177.09 |
|
340. D(H 60,C 15,C 14,C 38) 176.58 -0.000856 0.18 176.76 |
|
341. D(H 60,C 15,C 14,C 13) 2.76 0.000742 -0.15 2.60 |
|
342. D(C 16,C 15,C 14,C 38) -1.85 0.000060 -0.02 -1.87 |
|
343. D(C 16,C 15,C 14,C 13) -175.67 0.001659 -0.35 -176.02 |
|
344. D(H 61,C 16,C 15,C 14) -178.09 -0.000459 0.10 -177.99 |
|
345. D(C 17,C 16,C 15,H 60) -174.05 0.002059 -0.41 -174.46 |
|
346. D(C 17,C 16,C 15,C 14) 4.38 0.001146 -0.22 4.16 |
|
347. D(H 61,C 16,C 15,H 60) 3.48 0.000454 -0.09 3.39 |
|
348. D(C 39,C 17,C 16,H 61) -178.11 0.000731 -0.14 -178.25 |
|
349. D(C 39,C 17,C 16,C 15) -0.61 -0.000965 0.20 -0.42 |
|
350. D(C 18,C 17,C 16,H 61) 3.22 0.000026 0.01 3.23 |
|
351. D(C 18,C 17,C 16,C 15) -179.28 -0.001670 0.35 -178.93 |
|
352. D(H 63,C 18,C 17,C 39) 137.44 0.000899 -0.19 137.25 |
|
353. D(H 62,C 18,C 17,C 39) -109.39 0.000069 -0.07 -109.46 |
|
354. D(H 62,C 18,C 17,C 16) 69.27 0.000873 -0.22 69.05 |
|
355. D(H 63,C 18,C 17,C 16) -43.90 0.001703 -0.35 -44.24 |
|
356. D(C 19,C 18,C 17,C 39) 12.00 0.001021 -0.21 11.79 |
|
357. D(C 19,C 18,C 17,C 16) -169.34 0.001824 -0.37 -169.71 |
|
358. D(H 65,C 19,C 18,H 63) 117.31 -0.001361 0.23 117.53 |
|
359. D(H 65,C 19,C 18,C 17) -117.87 -0.001217 0.19 -117.68 |
|
360. D(H 64,C 19,C 18,H 63) 3.02 0.000593 -0.06 2.96 |
|
361. D(H 64,C 19,C 18,H 62) -111.98 0.001173 -0.18 -112.17 |
|
362. D(H 64,C 19,C 18,C 17) 127.84 0.000738 -0.10 127.74 |
|
363. D(C 20,C 19,C 18,H 63) -122.49 -0.000712 0.14 -122.35 |
|
364. D(H 65,C 19,C 18,H 62) 2.31 -0.000781 0.11 2.41 |
|
365. D(C 20,C 19,C 18,H 62) 122.51 -0.000132 0.02 122.53 |
|
366. D(C 20,C 19,C 18,C 17) 2.33 -0.000568 0.11 2.44 |
|
367. D(C 40,C 20,C 19,H 65) 105.02 -0.001291 0.24 105.26 |
|
368. D(C 40,C 20,C 19,H 64) -139.91 0.000451 -0.03 -139.94 |
|
369. D(C 40,C 20,C 19,C 18) -14.87 -0.000401 0.08 -14.79 |
|
370. D(C 21,C 20,C 19,H 65) -74.64 -0.003079 0.59 -74.05 |
|
371. D(C 21,C 20,C 19,H 64) 40.42 -0.001337 0.32 40.74 |
|
372. D(C 21,C 20,C 19,C 18) 165.46 -0.002189 0.43 165.89 |
|
373. D(C 22,C 21,C 20,C 19) -178.73 0.004049 -0.83 -179.56 |
|
374. D(H 66,C 21,C 20,C 40) 179.65 -0.001141 0.20 179.85 |
|
375. D(H 66,C 21,C 20,C 19) -0.69 0.000649 -0.15 -0.84 |
|
376. D(C 22,C 21,C 20,C 40) 1.61 0.002259 -0.47 1.14 |
|
377. D(C 42,C 22,C 21,H 66) 173.33 -0.000519 0.10 173.43 |
|
378. D(C 42,C 22,C 21,C 20) -8.63 -0.003933 0.78 -7.85 |
|
379. D(C 23,C 22,C 21,H 66) -6.46 -0.002450 0.48 -5.98 |
|
380. D(C 23,C 22,C 21,C 20) 171.59 -0.005864 1.16 172.74 |
|
381. D(H 67,C 23,C 22,C 42) -176.93 -0.000930 0.13 -176.80 |
|
382. D(H 67,C 23,C 22,C 21) 2.85 0.001049 -0.25 2.61 |
|
383. D(C 24,C 23,C 22,C 42) 4.06 0.002842 -0.63 3.43 |
|
384. D(C 24,C 23,C 22,C 21) -176.17 0.004821 -1.00 -177.17 |
|
385. D(C 29,C 24,C 23,H 67) 172.77 -0.001640 0.31 173.08 |
|
386. D(C 29,C 24,C 23,C 22) -8.20 -0.005366 1.05 -7.15 |
|
387. D(C 25,C 24,C 23,H 67) -6.82 -0.002937 0.58 -6.24 |
|
388. D(C 25,C 24,C 23,C 22) 172.21 -0.006663 1.32 173.53 |
|
389. D(H 68,C 25,C 24,C 29) -177.37 0.001201 -0.28 -177.64 |
|
390. D(H 68,C 25,C 24,C 23) 2.23 0.002494 -0.55 1.68 |
|
391. D(C 26,C 25,C 24,C 29) -0.84 0.002420 -0.51 -1.35 |
|
392. D(C 26,C 25,C 24,C 23) 178.76 0.003713 -0.78 177.98 |
|
393. D(H 69,C 26,C 25,H 68) -6.39 -0.001546 0.33 -6.05 |
|
394. D(H 69,C 26,C 25,C 24) 177.04 -0.002899 0.58 177.61 |
|
395. D(C 27,C 26,C 25,H 68) 169.68 -0.003606 0.68 170.36 |
|
396. D(C 27,C 26,C 25,C 24) -6.90 -0.004958 0.93 -5.97 |
|
397. D(C 28,C 27,C 26,H 69) -174.66 0.000214 -0.04 -174.70 |
|
398. D(C 28,C 27,C 26,C 25) 9.24 0.002108 -0.36 8.88 |
|
399. D(C 0,C 27,C 26,H 69) 15.70 -0.000822 0.14 15.84 |
|
400. D(C 0,C 27,C 26,C 25) -160.40 0.001072 -0.19 -160.58 |
|
401. D(C 28,C 27,C 0,H 43) 163.13 -0.002669 0.52 163.64 |
|
402. D(C 28,C 27,C 0,C 1) -25.02 -0.002564 0.48 -24.54 |
|
403. D(C 26,C 27,C 0,H 43) -27.30 -0.002639 0.44 -26.86 |
|
404. D(C 26,C 27,C 0,C 1) 144.54 -0.002534 0.41 144.95 |
|
405. D(C 33,C 28,C 27,C 26) 175.46 -0.000517 0.13 175.59 |
|
406. D(C 33,C 28,C 27,C 0) -13.41 0.000156 -0.03 -13.44 |
|
407. D(C 29,C 28,C 27,C 26) -4.76 0.001351 -0.31 -5.07 |
|
408. D(C 29,C 28,C 27,C 0) 166.37 0.002025 -0.47 165.90 |
|
409. D(C 30,C 29,C 28,C 33) -2.72 -0.004415 0.77 -1.95 |
|
410. D(C 30,C 29,C 28,C 27) 177.51 -0.006417 1.24 178.76 |
|
411. D(C 24,C 29,C 28,C 33) 177.06 -0.001649 0.21 177.27 |
|
412. D(C 24,C 29,C 28,C 27) -2.71 -0.003650 0.69 -2.02 |
|
413. D(C 30,C 29,C 24,C 25) -174.81 0.003975 -0.70 -175.51 |
|
414. D(C 30,C 29,C 24,C 23) 5.54 0.002786 -0.49 5.05 |
|
415. D(C 28,C 29,C 24,C 25) 5.40 0.001295 -0.19 5.21 |
|
416. D(C 28,C 29,C 24,C 23) -174.25 0.000106 0.02 -174.23 |
|
417. D(C 42,C 30,C 29,C 28) -179.39 0.003388 -0.74 -180.13 |
|
418. D(C 42,C 30,C 29,C 24) 0.83 0.000581 -0.19 0.64 |
|
419. D(C 31,C 30,C 29,C 28) -5.41 -0.001066 0.15 -5.26 |
|
420. D(C 31,C 30,C 29,C 24) 174.81 -0.003873 0.70 175.51 |
|
421. D(C 34,C 31,C 30,C 42) 4.21 0.001981 -0.34 3.87 |
|
422. D(C 34,C 31,C 30,C 29) -170.16 0.005094 -0.96 -171.12 |
|
423. D(C 32,C 31,C 30,C 42) 174.17 0.000764 0.02 174.19 |
|
424. D(C 32,C 31,C 30,C 29) -0.19 0.003876 -0.60 -0.80 |
|
425. D(C 33,C 32,C 31,C 34) -174.60 -0.000239 0.19 -174.41 |
|
426. D(C 33,C 32,C 31,C 30) 15.26 0.000327 -0.06 15.20 |
|
427. D(C 5,C 32,C 31,C 34) -20.66 -0.000862 0.16 -20.50 |
|
428. D(C 5,C 32,C 31,C 30) 169.21 -0.000296 -0.09 169.12 |
|
429. D(C 33,C 32,C 5,C 6) -141.06 0.007958 -1.35 -142.41 |
|
430. D(C 33,C 32,C 5,C 4) 65.69 0.005482 -0.94 64.75 |
|
431. D(C 31,C 32,C 5,C 6) 61.73 0.004414 -0.78 60.95 |
|
432. D(C 31,C 32,C 5,C 4) -91.52 0.001938 -0.37 -91.90 |
|
433. D(H 70,C 33,C 32,C 5) 67.67 -0.002768 0.56 68.22 |
|
434. D(C 28,C 33,C 32,C 31) -21.92 -0.004738 0.81 -21.11 |
|
435. D(C 28,C 33,C 32,C 5) -174.91 -0.006592 1.17 -173.74 |
|
436. D(C 2,C 33,C 32,C 5) -46.18 -0.003491 0.50 -45.67 |
|
437. D(H 70,C 33,C 28,C 29) 127.19 -0.003862 0.59 127.79 |
|
438. D(H 70,C 33,C 28,C 27) -53.01 -0.002102 0.21 -52.79 |
|
439. D(C 32,C 33,C 28,C 29) 14.52 0.005398 -0.91 13.61 |
|
440. D(C 32,C 33,C 28,C 27) -165.68 0.007157 -1.29 -166.97 |
|
441. D(C 2,C 33,C 28,C 29) -118.09 -0.001200 0.11 -117.98 |
|
442. D(C 2,C 33,C 28,C 27) 61.70 0.000560 -0.27 61.43 |
|
443. D(H 70,C 33,C 2,H 45) 163.52 0.000845 -0.13 163.39 |
|
444. D(H 70,C 33,C 2,C 3) -79.37 -0.000410 0.09 -79.29 |
|
445. D(H 70,C 33,C 2,C 1) 52.49 0.000425 -0.20 52.29 |
|
446. D(C 32,C 33,C 2,H 45) -83.50 -0.001696 0.43 -83.07 |
|
447. D(C 32,C 33,C 2,C 3) 33.60 -0.002951 0.66 34.26 |
|
448. D(C 2,C 33,C 32,C 31) 106.82 -0.001638 0.14 106.96 |
|
449. D(C 32,C 33,C 2,C 1) 165.47 -0.002117 0.37 165.84 |
|
450. D(C 28,C 33,C 2,H 45) 45.12 -0.002320 0.35 45.47 |
|
451. D(C 28,C 33,C 2,C 3) 162.22 -0.003575 0.57 162.79 |
|
452. D(H 70,C 33,C 32,C 31) -139.34 -0.000915 0.19 -139.15 |
|
453. D(C 28,C 33,C 2,C 1) -65.91 -0.002740 0.29 -65.63 |
|
454. D(C 36,C 34,C 31,C 32) -169.13 0.000755 -0.32 -169.45 |
|
455. D(C 36,C 34,C 31,C 30) 0.50 -0.000347 0.03 0.52 |
|
456. D(C 35,C 34,C 31,C 32) -12.97 -0.005154 0.81 -12.16 |
|
457. D(C 35,C 34,C 31,C 30) 156.66 -0.006256 1.16 157.82 |
|
458. D(C 10,C 35,C 34,C 31) -136.46 0.004812 -1.10 -137.56 |
|
459. D(C 6,C 35,C 34,C 36) 158.54 -0.003421 0.69 159.23 |
|
460. D(C 6,C 35,C 34,C 31) 2.03 0.000730 -0.19 1.84 |
|
461. D(C 34,C 35,C 10,C 11) -50.04 -0.010108 1.86 -48.17 |
|
462. D(C 34,C 35,C 10,C 9) 84.16 -0.018499 3.48 87.64 |
|
463. D(C 6,C 35,C 10,C 11) 175.53 -0.006084 0.96 176.49 |
|
464. D(C 6,C 35,C 10,C 9) -50.28 -0.014475 2.58 -47.70 |
|
465. D(C 34,C 35,C 6,C 7) -86.31 0.007704 -1.55 -87.86 |
|
466. D(C 34,C 35,C 6,C 5) 44.24 0.006685 -0.96 43.27 |
|
467. D(C 10,C 35,C 6,C 7) 50.18 0.002112 -0.40 49.77 |
|
468. D(C 10,C 35,C 34,C 36) 20.05 0.000661 -0.21 19.83 |
|
469. D(C 10,C 35,C 6,C 5) -179.28 0.001093 0.18 -179.10 |
|
470. D(C 41,C 36,C 34,C 35) -161.52 0.004801 -0.90 -162.42 |
|
471. D(C 41,C 36,C 34,C 31) -5.32 -0.001772 0.33 -4.99 |
|
472. D(C 37,C 36,C 34,C 35) 9.06 0.002194 -0.36 8.70 |
|
473. D(C 37,C 36,C 34,C 31) 165.26 -0.004378 0.87 166.13 |
|
474. D(C 38,C 37,C 36,C 34) -173.12 0.002695 -0.56 -173.67 |
|
475. D(C 11,C 37,C 36,C 41) 161.94 -0.003982 0.76 162.69 |
|
476. D(C 11,C 37,C 36,C 34) -8.23 -0.000163 0.01 -8.22 |
|
477. D(C 38,C 37,C 11,C 12) -8.51 0.000852 -0.20 -8.71 |
|
478. D(C 38,C 37,C 11,C 10) 143.52 -0.006267 1.30 144.82 |
|
479. D(C 36,C 37,C 11,C 12) -173.24 0.003270 -0.73 -173.97 |
|
480. D(C 38,C 37,C 36,C 41) -2.94 -0.001124 0.19 -2.76 |
|
481. D(C 36,C 37,C 11,C 10) -21.21 -0.003849 0.77 -20.44 |
|
482. D(C 39,C 38,C 37,C 36) -5.15 -0.000668 0.12 -5.03 |
|
483. D(C 39,C 38,C 37,C 11) -169.99 0.001909 -0.42 -170.41 |
|
484. D(C 14,C 38,C 37,C 36) 165.92 -0.002255 0.45 166.37 |
|
485. D(C 14,C 38,C 37,C 11) 1.09 0.000322 -0.09 1.00 |
|
486. D(C 39,C 38,C 14,C 15) -4.34 -0.001579 0.30 -4.04 |
|
487. D(C 39,C 38,C 14,C 13) 169.10 -0.003310 0.66 169.76 |
|
488. D(C 37,C 38,C 14,C 15) -175.29 0.000435 -0.08 -175.37 |
|
489. D(C 37,C 38,C 14,C 13) -1.85 -0.001297 0.27 -1.58 |
|
490. D(C 40,C 39,C 38,C 14) -164.71 0.002772 -0.54 -165.25 |
|
491. D(C 17,C 39,C 38,C 37) 178.98 -0.000286 0.07 179.05 |
|
492. D(C 17,C 39,C 38,C 14) 7.88 0.001439 -0.28 7.60 |
|
493. D(C 40,C 39,C 17,C 18) -14.23 -0.001021 0.18 -14.05 |
|
494. D(C 40,C 39,C 17,C 16) 167.14 -0.001827 0.34 167.48 |
|
495. D(C 38,C 39,C 17,C 18) 173.20 0.000585 -0.12 173.08 |
|
496. D(C 40,C 39,C 38,C 37) 6.39 0.001047 -0.20 6.19 |
|
497. D(C 38,C 39,C 17,C 16) -5.43 -0.000221 0.04 -5.39 |
|
498. D(C 41,C 40,C 20,C 21) 6.49 0.000974 -0.19 6.30 |
|
499. D(C 41,C 40,C 20,C 19) -173.17 -0.000863 0.15 -173.02 |
|
500. D(C 39,C 40,C 20,C 21) -166.58 0.002566 -0.50 -167.08 |
|
501. D(C 39,C 40,C 20,C 19) 13.76 0.000729 -0.16 13.61 |
|
502. D(C 41,C 40,C 39,C 38) 0.51 -0.000153 0.03 0.54 |
|
503. D(C 41,C 40,C 39,C 17) -171.85 0.001796 -0.32 -172.17 |
|
504. D(C 20,C 40,C 39,C 38) 173.41 -0.002149 0.40 173.81 |
|
505. D(C 20,C 40,C 39,C 17) 1.05 -0.000200 0.05 1.10 |
|
506. D(C 42,C 41,C 40,C 39) 166.06 -0.004341 0.84 166.90 |
|
507. D(C 42,C 41,C 40,C 20) -7.06 -0.002698 0.53 -6.53 |
|
508. D(C 36,C 41,C 40,C 39) -8.43 -0.000824 0.17 -8.26 |
|
509. D(C 36,C 41,C 40,C 20) 178.45 0.000820 -0.14 178.31 |
|
510. D(C 42,C 41,C 36,C 37) -164.66 0.005056 -0.96 -165.62 |
|
511. D(C 42,C 41,C 36,C 34) 5.62 0.001974 -0.33 5.29 |
|
512. D(C 40,C 41,C 36,C 37) 9.76 0.001603 -0.30 9.46 |
|
513. D(C 40,C 41,C 36,C 34) -179.97 -0.001480 0.33 -179.64 |
|
514. D(C 30,C 42,C 41,C 36) -0.88 -0.000528 0.04 -0.84 |
|
515. D(C 22,C 42,C 41,C 40) -0.17 0.000826 -0.18 -0.35 |
|
516. D(C 22,C 42,C 41,C 36) 174.13 -0.003231 0.59 174.72 |
|
517. D(C 41,C 42,C 30,C 31) -3.99 -0.001594 0.31 -3.68 |
|
518. D(C 41,C 42,C 30,C 29) 170.04 -0.005902 1.17 171.21 |
|
519. D(C 22,C 42,C 30,C 31) -179.16 0.000943 -0.20 -179.37 |
|
520. D(C 22,C 42,C 30,C 29) -5.13 -0.003366 0.66 -4.47 |
|
521. D(C 41,C 42,C 22,C 23) -172.44 0.003693 -0.69 -173.13 |
|
522. D(C 41,C 42,C 22,C 21) 7.76 0.001898 -0.39 7.37 |
|
523. D(C 30,C 42,C 22,C 23) 2.75 0.001324 -0.20 2.55 |
|
524. D(C 30,C 42,C 41,C 40) -175.17 0.003529 -0.73 -175.90 |
|
525. D(C 30,C 42,C 22,C 21) -177.06 -0.000470 0.10 -176.95 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 7 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.096334 -2.823132 3.595508 |
|
C 5.776858 -1.570043 3.212657 |
|
C 6.833041 -0.474814 3.165124 |
|
C 6.816635 0.738586 2.166878 |
|
C 8.253226 1.371928 2.188374 |
|
C 9.102803 0.425481 1.394807 |
|
C 10.250186 0.276069 0.614356 |
|
C 10.628035 -1.157753 0.117941 |
|
C 11.825829 -1.052417 -0.841683 |
|
C 13.013141 -0.590112 -0.008483 |
|
C 12.703000 0.758514 0.585648 |
|
C 13.765268 1.399535 1.313076 |
|
C 14.930665 1.877348 0.510664 |
|
C 16.308635 1.601563 1.125744 |
|
C 16.314750 1.219252 2.581113 |
|
C 17.546079 1.026345 3.175041 |
|
C 17.632219 0.593056 4.489696 |
|
C 16.498869 0.265396 5.200621 |
|
C 16.662065 -0.173637 6.628204 |
|
C 15.419014 -0.761434 7.313068 |
|
C 14.182988 -0.891359 6.474623 |
|
C 13.158682 -1.663429 6.937248 |
|
C 11.955526 -1.860159 6.221549 |
|
C 10.943804 -2.749473 6.580380 |
|
C 9.786536 -2.969994 5.824667 |
|
C 8.776022 -3.940958 6.047495 |
|
C 7.648040 -4.066320 5.276785 |
|
C 7.372709 -3.118949 4.260958 |
|
C 8.384271 -2.222260 3.997940 |
|
C 9.586420 -2.111180 4.701637 |
|
C 10.587018 -1.176020 4.346406 |
|
C 10.412944 -0.388230 3.157496 |
|
C 9.281033 -0.608148 2.424109 |
|
C 8.086680 -1.324150 2.862159 |
|
C 11.482334 0.446581 2.638164 |
|
C 11.457761 0.818083 1.263155 |
|
C 12.724052 0.470883 3.317586 |
|
C 13.855590 1.037649 2.665704 |
|
C 15.144687 0.937063 3.301138 |
|
C 15.231514 0.374495 4.602931 |
|
C 14.077667 -0.209397 5.227192 |
|
C 12.849055 -0.241026 4.550649 |
|
C 11.785517 -1.060474 5.044804 |
|
H 5.355916 -3.608362 3.536668 |
|
H 4.743700 -1.304390 3.040315 |
|
H 6.816925 -0.031474 4.173482 |
|
H 6.082535 1.492351 2.447321 |
|
H 6.569673 0.361725 1.172679 |
|
H 8.460547 1.126895 3.255872 |
|
H 8.463576 2.431363 2.348397 |
|
H 9.780349 -1.654773 -0.356315 |
|
H 10.927949 -1.798480 0.953228 |
|
H 12.049614 -2.008934 -1.318303 |
|
H 11.614586 -0.317270 -1.619309 |
|
H 13.126755 -1.280471 0.836257 |
|
H 13.969023 -0.600585 -0.538537 |
|
H 14.800948 2.942785 0.296210 |
|
H 14.877069 1.390153 -0.470097 |
|
H 16.771625 0.776467 0.572890 |
|
H 16.951359 2.473199 0.980467 |
|
H 18.448757 1.193201 2.604053 |
|
H 18.606346 0.480110 4.945382 |
|
H 16.984428 0.711220 7.189356 |
|
H 17.496207 -0.878349 6.688965 |
|
H 15.670356 -1.730350 7.750689 |
|
H 15.172422 -0.102290 8.153956 |
|
H 13.276295 -2.169271 7.889249 |
|
H 11.059741 -3.311866 7.501820 |
|
H 8.866538 -4.589132 6.910878 |
|
H 6.937505 -4.855354 5.480612 |
|
H 7.800444 -1.920585 1.974085 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.520401 -5.334947 6.794525 |
|
1 C 6.0000 0 12.011 10.916679 -2.966951 6.071041 |
|
2 C 6.0000 0 12.011 12.912577 -0.897269 5.981218 |
|
3 C 6.0000 0 12.011 12.881574 1.395724 4.094806 |
|
4 C 6.0000 0 12.011 15.596336 2.592569 4.135428 |
|
5 C 6.0000 0 12.011 17.201805 0.804043 2.635803 |
|
6 C 6.0000 0 12.011 19.370044 0.521694 1.160964 |
|
7 C 6.0000 0 12.011 20.084076 -2.187836 0.222876 |
|
8 C 6.0000 0 12.011 22.347577 -1.988780 -1.590551 |
|
9 C 6.0000 0 12.011 24.591272 -1.115150 -0.016030 |
|
10 C 6.0000 0 12.011 24.005190 1.433383 1.106714 |
|
11 C 6.0000 0 12.011 26.012587 2.644738 2.481354 |
|
12 C 6.0000 0 12.011 28.214867 3.547674 0.965016 |
|
13 C 6.0000 0 12.011 30.818854 3.026516 2.127347 |
|
14 C 6.0000 0 12.011 30.830409 2.304053 4.877597 |
|
15 C 6.0000 0 12.011 33.157284 1.939511 5.999958 |
|
16 C 6.0000 0 12.011 33.320066 1.120714 8.484296 |
|
17 C 6.0000 0 12.011 31.178343 0.501526 9.827750 |
|
18 C 6.0000 0 12.011 31.486739 -0.328126 12.525490 |
|
19 C 6.0000 0 12.011 29.137713 -1.438903 13.819696 |
|
20 C 6.0000 0 12.011 26.801962 -1.684425 12.235264 |
|
21 C 6.0000 0 12.011 24.866306 -3.143425 13.109499 |
|
22 C 6.0000 0 12.011 22.592669 -3.515192 11.757023 |
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23 C 6.0000 0 12.011 20.680793 -5.195751 12.435116 |
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24 C 6.0000 0 12.011 18.493873 -5.612476 11.007025 |
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25 C 6.0000 0 12.011 16.584278 -7.447332 11.428109 |
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26 C 6.0000 0 12.011 14.452702 -7.684232 9.971678 |
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27 C 6.0000 0 12.011 13.932401 -5.893960 8.052044 |
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28 C 6.0000 0 12.011 15.843977 -4.199463 7.555012 |
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29 C 6.0000 0 12.011 18.115708 -3.989552 8.884807 |
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30 C 6.0000 0 12.011 20.006565 -2.222356 8.213516 |
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31 C 6.0000 0 12.011 19.677612 -0.733648 5.966803 |
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32 C 6.0000 0 12.011 17.538611 -1.149233 4.580902 |
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33 C 6.0000 0 12.011 15.281611 -2.502281 5.408696 |
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34 C 6.0000 0 12.011 21.698468 0.843916 4.985408 |
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35 C 6.0000 0 12.011 21.652030 1.545952 2.387018 |
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36 C 6.0000 0 12.011 24.044973 0.889839 6.269328 |
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37 C 6.0000 0 12.011 26.183270 1.960873 5.037451 |
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38 C 6.0000 0 12.011 28.619310 1.770792 6.238248 |
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39 C 6.0000 0 12.011 28.783390 0.707693 8.698279 |
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40 C 6.0000 0 12.011 26.602935 -0.395703 9.877961 |
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41 C 6.0000 0 12.011 24.281195 -0.455472 8.599481 |
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42 C 6.0000 0 12.011 22.271399 -2.004005 9.533298 |
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43 H 1.0000 0 1.008 10.121214 -6.818816 6.683334 |
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44 H 1.0000 0 1.008 8.964294 -2.464940 5.745363 |
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45 H 1.0000 0 1.008 12.882121 -0.059478 7.886738 |
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46 H 1.0000 0 1.008 11.494326 2.820135 4.624766 |
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47 H 1.0000 0 1.008 12.414883 0.683561 2.216041 |
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48 H 1.0000 0 1.008 15.988117 2.129523 6.152707 |
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49 H 1.0000 0 1.008 15.993840 4.594611 4.437827 |
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50 H 1.0000 0 1.008 18.482181 -3.127068 -0.673338 |
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51 H 1.0000 0 1.008 20.650830 -3.398635 1.801340 |
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52 H 1.0000 0 1.008 22.770471 -3.796335 -2.491232 |
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53 H 1.0000 0 1.008 21.948386 -0.599554 -3.060050 |
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54 H 1.0000 0 1.008 24.805972 -2.419739 1.580296 |
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55 H 1.0000 0 1.008 26.397628 -1.134941 -1.017687 |
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56 H 1.0000 0 1.008 27.969739 5.561059 0.559756 |
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57 H 1.0000 0 1.008 28.113586 2.627008 -0.888354 |
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58 H 1.0000 0 1.008 31.693779 1.467311 1.082604 |
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59 H 1.0000 0 1.008 32.033427 4.673669 1.852814 |
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60 H 1.0000 0 1.008 34.863098 2.254824 4.920947 |
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61 H 1.0000 0 1.008 35.160899 0.907277 9.345418 |
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62 H 1.0000 0 1.008 32.095917 1.344011 13.585914 |
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63 H 1.0000 0 1.008 33.063041 -1.659838 12.640313 |
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64 H 1.0000 0 1.008 29.612682 -3.269887 14.646680 |
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65 H 1.0000 0 1.008 28.671723 -0.193299 15.408743 |
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66 H 1.0000 0 1.008 25.088561 -4.099328 14.908520 |
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67 H 1.0000 0 1.008 20.899882 -6.258519 14.176385 |
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68 H 1.0000 0 1.008 16.755328 -8.672204 13.059667 |
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69 H 1.0000 0 1.008 13.109985 -9.175289 10.356856 |
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70 H 1.0000 0 1.008 14.740704 -3.629379 3.730481 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:13.448 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.06644623973436 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.1129224 -0.108113E+03 0.231E-01 0.74 0.0 T |
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2 -108.1121318 0.790586E-03 0.174E-01 0.73 1.0 T |
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3 -108.1074315 0.470031E-02 0.269E-01 0.74 1.0 T |
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4 -108.1120362 -0.460465E-02 0.118E-01 0.75 1.0 T |
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5 -108.1131636 -0.112741E-02 0.139E-02 0.74 1.0 T |
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6 -108.1131796 -0.159631E-04 0.454E-03 0.74 2.6 T |
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7 -108.1131801 -0.514107E-06 0.273E-03 0.74 4.4 T |
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8 -108.1131802 -0.943739E-07 0.142E-03 0.74 8.4 T |
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9 -108.1131803 -0.108052E-06 0.627E-04 0.74 18.9 T |
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10 -108.1131803 -0.333946E-07 0.218E-04 0.74 54.4 T |
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|
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*** convergence criteria satisfied after 10 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6591410 -17.9361 |
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... ... ... ... |
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94 2.0000 -0.3835983 -10.4382 |
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95 2.0000 -0.3825701 -10.4103 |
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96 2.0000 -0.3648933 -9.9293 |
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97 2.0000 -0.3588611 -9.7651 |
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98 2.0000 -0.3445254 -9.3750 |
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99 2.0000 -0.3262096 -8.8766 |
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100 2.0000 -0.3149890 -8.5713 (HOMO) |
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101 0.0000 -0.2878870 -7.8338 (LUMO) |
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102 -0.2784028 -7.5757 |
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103 -0.2557935 -6.9605 |
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104 -0.2430326 -6.6133 |
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105 -0.2403359 -6.5399 |
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... ... ... |
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200 0.7396732 20.1275 |
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------------------------------------------------------------- |
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HL-Gap 0.0271020 Eh 0.7375 eV |
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Fermi-level -0.3014380 Eh -8.2025 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.170 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.355%) |
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Dispersion ... 0 min, 0.002 sec ( 0.918%) |
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classical contributions ... 0 min, 0.000 sec ( 0.205%) |
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integral evaluation ... 0 min, 0.023 sec ( 13.689%) |
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iterations ... 0 min, 0.064 sec ( 37.738%) |
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molecular gradient ... 0 min, 0.079 sec ( 46.407%) |
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printout ... 0 min, 0.001 sec ( 0.679%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.245556887242 Eh :: |
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:: gradient norm 0.096651016951 Eh/a0 :: |
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:: HOMO-LUMO gap 0.737483259186 eV :: |
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::.................................................:: |
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:: SCC energy -108.113180300428 Eh :: |
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:: -> isotropic ES 0.006326392484 Eh :: |
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:: -> anisotropic ES 0.012596446743 Eh :: |
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:: -> anisotropic XC 0.049142065898 Eh :: |
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:: -> dispersion -0.115855324399 Eh :: |
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:: repulsion energy 1.865987588988 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000050 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.245556887242 Eh | |
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| GRADIENT NORM 0.096651016951 Eh/α | |
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| HOMO-LUMO GAP 0.737483259186 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:13.651 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.203 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.203 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.171 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.170 sec |
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* ratio c/w: 0.995 speedup |
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.245556887240 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.245556887 Eh |
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Current gradient norm .... 0.096651017 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.780793502 |
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Lowest eigenvalues of augmented Hessian: |
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-0.060782150 0.007886550 0.009713386 0.012000883 0.012456546 |
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Length of the computed step .... 0.800197708 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.060782 |
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iter: 1 x= -0.099855 g= 14.084349 f(x)= 0.550316 |
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iter: 2 x= -0.147209 g= 4.763735 f(x)= 0.225581 |
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iter: 3 x= -0.190704 g= 1.886864 f(x)= 0.082070 |
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iter: 4 x= -0.213415 g= 0.986582 f(x)= 0.022406 |
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iter: 5 x= -0.217456 g= 0.739430 f(x)= 0.002988 |
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iter: 6 x= -0.217557 g= 0.704477 f(x)= 0.000071 |
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iter: 7 x= -0.217557 g= 0.703629 f(x)= 0.000000 |
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iter: 8 x= -0.217557 g= 0.703629 f(x)= 0.000000 |
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iter: 9 x= -0.217557 g= 0.703629 f(x)= -0.000000 |
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The output lambda is .... -0.217557 (9 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0836182747 RMS(Int)= 0.4726547257 |
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Iter 1: RMS(Cart)= 0.0020035961 RMS(Int)= 0.2742175613 |
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Iter 2: RMS(Cart)= 0.0001071794 RMS(Int)= 0.0000330832 |
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Iter 3: RMS(Cart)= 0.0000065332 RMS(Int)= 0.0000024428 |
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Iter 4: RMS(Cart)= 0.0000004163 RMS(Int)= 0.0000001728 |
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Iter 5: RMS(Cart)= 0.0000000290 RMS(Int)= 0.0000000117 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
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Energy change -0.0267432782 0.0000050000 NO |
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RMS gradient 0.0034645242 0.0001000000 NO |
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MAX gradient 0.0206182157 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0835065125 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0219 Max(Angles) 1.59 |
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Max(Dihed) 4.78 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3487 0.000871 -0.0018 1.3469 |
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2. B(C 2,C 1) 1.5223 -0.000074 -0.0004 1.5219 |
|
3. B(C 3,C 2) 1.5713 0.004499 -0.0084 1.5629 |
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4. B(C 4,C 3) 1.5702 -0.000459 0.0001 1.5702 |
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5. B(C 5,C 4) 1.4991 0.004387 -0.0054 1.4936 |
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6. B(C 6,C 5) 1.3957 0.000650 -0.0011 1.3946 |
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7. B(C 7,C 6) 1.5637 0.014794 -0.0219 1.5418 |
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8. B(C 8,C 7) 1.5384 0.000185 -0.0005 1.5379 |
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9. B(C 9,C 8) 1.5224 0.000465 -0.0002 1.5222 |
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10. B(C 10,C 9) 1.5060 0.002361 -0.0021 1.5038 |
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11. B(C 11,C 10) 1.4382 0.003066 -0.0020 1.4362 |
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12. B(C 12,C 11) 1.4934 -0.001240 0.0017 1.4951 |
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13. B(C 13,C 12) 1.5340 0.000666 -0.0009 1.5331 |
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14. B(C 14,C 13) 1.5048 0.001144 -0.0013 1.5034 |
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15. B(C 15,C 14) 1.3806 -0.000434 0.0005 1.3812 |
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16. B(C 16,C 15) 1.3869 0.000651 -0.0007 1.3862 |
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17. B(C 17,C 16) 1.3774 -0.000541 0.0006 1.3780 |
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18. B(C 18,C 17) 1.5025 0.000205 -0.0003 1.5022 |
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19. B(C 19,C 18) 1.5361 0.001299 -0.0017 1.5345 |
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20. B(C 20,C 19) 1.4992 0.000031 0.0002 1.4994 |
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21. B(C 21,C 20) 1.3636 0.000335 -0.0005 1.3630 |
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22. B(C 22,C 21) 1.4137 0.000332 -0.0001 1.4136 |
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23. B(C 23,C 22) 1.3940 0.002360 -0.0025 1.3915 |
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24. B(C 24,C 23) 1.3996 0.002193 -0.0024 1.3973 |
|
25. B(C 25,C 24) 1.4190 0.001074 -0.0015 1.4175 |
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26. B(C 26,C 25) 1.3719 0.000608 -0.0013 1.3706 |
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27. B(C 27,C 26) 1.4161 0.001360 -0.0010 1.4150 |
|
28. B(C 27,C 0) 1.4695 0.002263 -0.0034 1.4661 |
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29. B(C 28,C 27) 1.3771 -0.000711 0.0016 1.3787 |
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30. B(C 29,C 28) 1.3974 0.001264 -0.0012 1.3962 |
|
31. B(C 29,C 24) 1.4279 0.000535 0.0005 1.4284 |
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32. B(C 30,C 29) 1.4149 0.000371 -0.0003 1.4146 |
|
33. B(C 31,C 30) 1.4368 -0.002259 0.0036 1.4404 |
|
34. B(C 32,C 31) 1.3665 0.001716 -0.0012 1.3653 |
|
35. B(C 32,C 5) 1.4696 -0.005247 0.0086 1.4782 |
|
36. B(C 33,C 32) 1.4598 0.000209 0.0010 1.4608 |
|
37. B(C 33,C 28) 1.4782 0.000880 -0.0003 1.4779 |
|
38. B(C 33,C 2) 1.5443 -0.000128 0.0009 1.5451 |
|
39. B(C 34,C 31) 1.4527 -0.002185 0.0032 1.4558 |
|
40. B(C 35,C 34) 1.4245 0.000856 -0.0004 1.4241 |
|
41. B(C 35,C 10) 1.4189 -0.000620 0.0014 1.4203 |
|
42. B(C 35,C 6) 1.4741 -0.004187 0.0048 1.4789 |
|
43. B(C 36,C 34) 1.4157 0.001202 -0.0015 1.4141 |
|
44. B(C 37,C 36) 1.4236 0.000500 -0.0010 1.4226 |
|
45. B(C 37,C 11) 1.4031 0.001760 -0.0021 1.4010 |
|
46. B(C 38,C 37) 1.4407 -0.002117 0.0027 1.4434 |
|
47. B(C 38,C 14) 1.4025 0.000494 -0.0007 1.4019 |
|
48. B(C 39,C 38) 1.4208 0.001453 -0.0018 1.4190 |
|
49. B(C 39,C 17) 1.4055 0.000405 -0.0006 1.4049 |
|
50. B(C 40,C 39) 1.4360 -0.000051 0.0000 1.4360 |
|
51. B(C 40,C 20) 1.4256 0.000179 -0.0001 1.4255 |
|
52. B(C 41,C 40) 1.4029 0.001683 -0.0021 1.4009 |
|
53. B(C 41,C 36) 1.4293 -0.001681 0.0022 1.4315 |
|
54. B(C 42,C 41) 1.4307 0.002068 -0.0028 1.4278 |
|
55. B(C 42,C 30) 1.3919 0.000381 0.0000 1.3920 |
|
56. B(C 42,C 22) 1.4329 0.000490 0.0001 1.4329 |
|
57. B(H 43,C 0) 1.0809 -0.000223 0.0003 1.0812 |
|
58. B(H 44,C 1) 1.0806 0.000101 -0.0001 1.0805 |
|
59. B(H 45,C 2) 1.1016 -0.000082 0.0001 1.1018 |
|
60. B(H 46,C 3) 1.0889 -0.000068 0.0002 1.0891 |
|
61. B(H 47,C 3) 1.0915 -0.000035 0.0001 1.0916 |
|
62. B(H 48,C 4) 1.1147 0.001787 -0.0025 1.1122 |
|
63. B(H 49,C 4) 1.0919 0.000433 -0.0006 1.0913 |
|
64. B(H 50,C 7) 1.0911 -0.000516 0.0008 1.0919 |
|
65. B(H 51,C 7) 1.0946 -0.000100 0.0004 1.0950 |
|
66. B(H 52,C 8) 1.0919 0.000243 -0.0003 1.0916 |
|
67. B(H 53,C 8) 1.0908 -0.000051 0.0001 1.0908 |
|
68. B(H 54,C 9) 1.0969 0.000015 0.0000 1.0969 |
|
69. B(H 55,C 9) 1.0931 0.000424 -0.0006 1.0925 |
|
70. B(H 56,C 12) 1.0945 -0.000237 0.0004 1.0949 |
|
71. B(H 57,C 12) 1.0964 0.000591 -0.0009 1.0956 |
|
72. B(H 58,C 13) 1.0958 0.000138 -0.0002 1.0956 |
|
73. B(H 59,C 13) 1.0927 0.000008 0.0000 1.0927 |
|
74. B(H 60,C 15) 1.0811 0.000293 -0.0004 1.0807 |
|
75. B(H 61,C 16) 1.0814 0.000169 -0.0002 1.0811 |
|
76. B(H 62,C 18) 1.0963 0.000155 -0.0002 1.0961 |
|
77. B(H 63,C 18) 1.0937 0.000193 -0.0003 1.0934 |
|
78. B(H 64,C 19) 1.0925 0.000099 -0.0001 1.0923 |
|
79. B(H 65,C 19) 1.0965 0.000010 -0.0000 1.0965 |
|
80. B(H 66,C 21) 1.0844 0.000691 -0.0010 1.0834 |
|
81. B(H 67,C 23) 1.0857 0.000770 -0.0012 1.0845 |
|
82. B(H 68,C 25) 1.0834 0.000318 -0.0005 1.0829 |
|
83. B(H 69,C 26) 1.0812 0.000075 -0.0001 1.0811 |
|
84. B(H 70,C 33) 1.1074 0.000495 -0.0007 1.1067 |
|
85. A(C 1,C 0,C 27) 121.42 -0.000701 0.08 121.50 |
|
86. A(C 27,C 0,H 43) 118.26 0.000792 -0.10 118.16 |
|
87. A(C 1,C 0,H 43) 119.82 -0.000094 0.02 119.84 |
|
88. A(C 0,C 1,C 2) 120.86 -0.001109 0.13 121.00 |
|
89. A(C 0,C 1,H 44) 120.01 0.000163 -0.01 120.01 |
|
90. A(C 2,C 1,H 44) 118.78 0.001150 -0.17 118.61 |
|
91. A(C 33,C 2,H 45) 114.38 0.000672 -0.16 114.22 |
|
92. A(C 3,C 2,C 33) 107.97 -0.001828 0.28 108.25 |
|
93. A(C 1,C 2,H 45) 104.53 -0.000639 0.13 104.65 |
|
94. A(C 1,C 2,C 33) 100.00 0.000328 0.10 100.10 |
|
95. A(C 1,C 2,C 3) 124.62 0.001913 -0.52 124.11 |
|
96. A(C 3,C 2,H 45) 105.70 -0.000267 0.13 105.83 |
|
97. A(C 2,C 3,C 4) 107.05 -0.002243 0.46 107.51 |
|
98. A(C 4,C 3,H 46) 109.52 0.002792 -0.52 109.00 |
|
99. A(C 2,C 3,H 47) 108.32 0.001637 -0.31 108.02 |
|
100. A(C 4,C 3,H 47) 111.02 -0.002295 0.39 111.41 |
|
101. A(C 2,C 3,H 46) 112.21 0.000301 -0.04 112.17 |
|
102. A(H 46,C 3,H 47) 108.73 -0.000281 0.03 108.76 |
|
103. A(C 3,C 4,H 48) 95.43 -0.003428 0.97 96.40 |
|
104. A(C 3,C 4,H 49) 124.72 0.005801 -1.18 123.54 |
|
105. A(C 5,C 4,H 48) 105.23 0.003542 -0.51 104.73 |
|
106. A(C 3,C 4,C 5) 104.87 -0.001379 0.23 105.10 |
|
107. A(H 48,C 4,H 49) 92.13 -0.007543 1.59 93.72 |
|
108. A(C 5,C 4,H 49) 125.52 -0.000582 0.04 125.55 |
|
109. A(C 4,C 5,C 6) 146.05 0.007265 -1.41 144.63 |
|
110. A(C 4,C 5,C 32) 98.16 -0.002194 0.62 98.78 |
|
111. A(C 6,C 5,C 32) 102.51 -0.006757 1.27 103.79 |
|
112. A(C 7,C 6,C 35) 106.20 -0.003540 0.71 106.91 |
|
113. A(C 5,C 6,C 35) 112.83 -0.001305 0.33 113.16 |
|
114. A(C 5,C 6,C 7) 118.32 0.001166 0.02 118.33 |
|
115. A(C 6,C 7,H 51) 111.14 -0.000677 0.24 111.38 |
|
116. A(C 8,C 7,H 50) 111.40 0.001615 -0.36 111.04 |
|
117. A(C 6,C 7,H 50) 111.59 0.001101 -0.22 111.36 |
|
118. A(C 6,C 7,C 8) 108.87 0.002590 -0.57 108.30 |
|
119. A(H 50,C 7,H 51) 106.14 -0.001021 0.23 106.37 |
|
120. A(C 8,C 7,H 51) 107.62 -0.003907 0.78 108.40 |
|
121. A(C 7,C 8,C 9) 106.66 -0.001784 0.42 107.07 |
|
122. A(C 9,C 8,H 52) 110.19 -0.001292 0.20 110.38 |
|
123. A(C 7,C 8,H 52) 111.83 0.002840 -0.49 111.34 |
|
124. A(C 9,C 8,H 53) 109.67 0.000270 -0.04 109.62 |
|
125. A(H 52,C 8,H 53) 108.60 -0.000263 0.04 108.63 |
|
126. A(C 7,C 8,H 53) 109.88 0.000198 -0.11 109.77 |
|
127. A(C 8,C 9,H 55) 114.44 0.000094 -0.05 114.39 |
|
128. A(C 10,C 9,H 55) 112.33 -0.001345 0.33 112.66 |
|
129. A(C 8,C 9,C 10) 109.10 -0.003349 0.66 109.76 |
|
130. A(C 10,C 9,H 54) 106.33 0.005133 -1.01 105.32 |
|
131. A(C 8,C 9,H 54) 108.13 0.002423 -0.44 107.69 |
|
132. A(H 54,C 9,H 55) 106.07 -0.002252 0.39 106.46 |
|
133. A(C 11,C 10,C 35) 112.83 0.001896 -0.14 112.69 |
|
134. A(C 9,C 10,C 35) 114.00 0.000721 0.09 114.09 |
|
135. A(C 9,C 10,C 11) 116.52 -0.007072 1.24 117.76 |
|
136. A(C 10,C 11,C 37) 114.85 -0.006257 1.14 115.98 |
|
137. A(C 12,C 11,C 37) 123.38 0.002914 -0.41 122.97 |
|
138. A(C 10,C 11,C 12) 116.56 0.000455 0.04 116.60 |
|
139. A(H 56,C 12,H 57) 104.57 -0.001309 0.24 104.80 |
|
140. A(C 13,C 12,H 57) 108.83 -0.001581 0.33 109.16 |
|
141. A(C 11,C 12,C 13) 115.34 -0.002430 0.34 115.68 |
|
142. A(C 11,C 12,H 57) 107.48 0.001082 -0.08 107.39 |
|
143. A(C 13,C 12,H 56) 111.10 0.002820 -0.51 110.59 |
|
144. A(C 11,C 12,H 56) 108.92 0.001425 -0.29 108.63 |
|
145. A(C 12,C 13,C 14) 115.92 0.000915 -0.15 115.77 |
|
146. A(H 58,C 13,H 59) 106.56 0.000357 -0.05 106.51 |
|
147. A(C 12,C 13,H 59) 109.37 -0.001003 0.12 109.49 |
|
148. A(C 14,C 13,H 59) 109.20 0.001825 -0.35 108.86 |
|
149. A(C 14,C 13,H 58) 107.15 -0.000639 0.13 107.28 |
|
150. A(C 12,C 13,H 58) 108.22 -0.001518 0.31 108.52 |
|
151. A(C 13,C 14,C 15) 117.08 -0.000470 0.08 117.16 |
|
152. A(C 15,C 14,C 38) 119.67 0.000259 -0.04 119.63 |
|
153. A(C 13,C 14,C 38) 122.97 0.000069 -0.00 122.97 |
|
154. A(C 14,C 15,C 16) 120.45 -0.000992 0.15 120.60 |
|
155. A(C 16,C 15,H 60) 119.80 0.000337 -0.05 119.76 |
|
156. A(C 14,C 15,H 60) 119.73 0.000636 -0.10 119.63 |
|
157. A(C 15,C 16,H 61) 119.21 -0.001171 0.18 119.39 |
|
158. A(C 17,C 16,H 61) 119.93 0.000803 -0.13 119.80 |
|
159. A(C 15,C 16,C 17) 120.83 0.000321 -0.04 120.79 |
|
160. A(C 18,C 17,C 39) 121.65 -0.002536 0.38 122.03 |
|
161. A(C 16,C 17,C 39) 120.27 0.001689 -0.25 120.01 |
|
162. A(C 16,C 17,C 18) 118.07 0.000862 -0.13 117.94 |
|
163. A(C 19,C 18,H 62) 108.58 0.000423 -0.07 108.51 |
|
164. A(C 19,C 18,H 63) 110.23 -0.000415 0.07 110.30 |
|
165. A(H 62,C 18,H 63) 105.51 -0.000540 0.12 105.62 |
|
166. A(C 17,C 18,H 63) 108.90 0.000212 -0.05 108.85 |
|
167. A(C 17,C 18,H 62) 106.41 -0.000118 0.00 106.41 |
|
168. A(C 17,C 18,C 19) 116.59 0.000359 -0.06 116.53 |
|
169. A(C 20,C 19,H 65) 107.19 0.000607 -0.13 107.06 |
|
170. A(C 20,C 19,H 64) 109.68 0.001208 -0.24 109.45 |
|
171. A(C 18,C 19,C 20) 116.81 0.001632 -0.23 116.57 |
|
172. A(C 18,C 19,H 64) 109.38 -0.002133 0.35 109.72 |
|
173. A(H 64,C 19,H 65) 106.12 0.000404 -0.04 106.08 |
|
174. A(C 18,C 19,H 65) 107.09 -0.001816 0.32 107.41 |
|
175. A(C 19,C 20,C 21) 118.60 0.002739 -0.39 118.20 |
|
176. A(C 21,C 20,C 40) 120.81 -0.000231 0.02 120.84 |
|
177. A(C 19,C 20,C 40) 120.59 -0.002491 0.37 120.96 |
|
178. A(C 20,C 21,C 22) 123.12 0.002905 -0.41 122.71 |
|
179. A(C 22,C 21,H 66) 118.15 -0.000825 0.11 118.26 |
|
180. A(C 20,C 21,H 66) 118.72 -0.002136 0.32 119.04 |
|
181. A(C 21,C 22,C 23) 125.18 0.007657 -1.17 124.01 |
|
182. A(C 23,C 22,C 42) 118.77 -0.004969 0.74 119.51 |
|
183. A(C 21,C 22,C 42) 116.05 -0.002675 0.44 116.48 |
|
184. A(C 22,C 23,C 24) 124.17 0.006579 -1.00 123.17 |
|
185. A(C 24,C 23,H 67) 117.70 -0.004198 0.65 118.35 |
|
186. A(C 22,C 23,H 67) 118.13 -0.002394 0.36 118.49 |
|
187. A(C 23,C 24,C 29) 116.47 -0.003358 0.55 117.02 |
|
188. A(C 23,C 24,C 25) 127.72 0.007874 -1.25 126.47 |
|
189. A(C 25,C 24,C 29) 115.80 -0.004506 0.70 116.51 |
|
190. A(C 24,C 25,C 26) 124.04 0.004066 -0.60 123.44 |
|
191. A(C 26,C 25,H 68) 117.50 -0.004050 0.62 118.12 |
|
192. A(C 24,C 25,H 68) 118.36 0.000040 -0.03 118.33 |
|
193. A(C 25,C 26,C 27) 120.12 -0.000151 0.05 120.16 |
|
194. A(C 27,C 26,H 69) 119.72 -0.000729 0.09 119.81 |
|
195. A(C 25,C 26,H 69) 120.07 0.000789 -0.12 119.95 |
|
196. A(C 26,C 27,C 28) 115.46 -0.004262 0.67 116.13 |
|
197. A(C 0,C 27,C 28) 114.86 0.002180 -0.22 114.64 |
|
198. A(C 0,C 27,C 26) 128.93 0.002171 -0.47 128.46 |
|
199. A(C 29,C 28,C 33) 120.78 -0.000434 0.05 120.84 |
|
200. A(C 27,C 28,C 33) 113.23 -0.003834 0.64 113.87 |
|
201. A(C 27,C 28,C 29) 125.98 0.004285 -0.69 125.29 |
|
202. A(C 28,C 29,C 30) 122.31 0.003016 -0.43 121.88 |
|
203. A(C 24,C 29,C 30) 119.73 -0.003200 0.47 120.20 |
|
204. A(C 24,C 29,C 28) 117.96 0.000210 -0.04 117.92 |
|
205. A(C 31,C 30,C 42) 118.29 -0.003966 0.61 118.90 |
|
206. A(C 29,C 30,C 42) 122.53 0.006056 -0.91 121.63 |
|
207. A(C 29,C 30,C 31) 118.98 -0.002374 0.38 119.36 |
|
208. A(C 32,C 31,C 34) 120.69 -0.002069 0.36 121.05 |
|
209. A(C 30,C 31,C 34) 121.45 0.002877 -0.50 120.95 |
|
210. A(C 30,C 31,C 32) 117.14 -0.001057 0.22 117.36 |
|
211. A(C 31,C 32,C 33) 126.55 0.004335 -0.76 125.79 |
|
212. A(C 5,C 32,C 33) 117.12 -0.005936 0.98 118.11 |
|
213. A(C 5,C 32,C 31) 111.29 0.002328 -0.40 110.90 |
|
214. A(C 28,C 33,C 32) 111.34 -0.004484 0.77 112.11 |
|
215. A(C 2,C 33,C 32) 116.96 0.005319 -0.89 116.07 |
|
216. A(C 2,C 33,C 28) 110.29 0.002073 -0.53 109.77 |
|
217. A(C 32,C 33,H 70) 103.59 -0.004535 0.92 104.51 |
|
218. A(C 28,C 33,H 70) 109.94 0.001047 -0.11 109.82 |
|
219. A(C 2,C 33,H 70) 104.11 0.000383 -0.07 104.04 |
|
220. A(C 35,C 34,C 36) 118.29 -0.000817 0.17 118.46 |
|
221. A(C 31,C 34,C 36) 118.95 0.002060 -0.24 118.71 |
|
222. A(C 31,C 34,C 35) 118.83 -0.003128 0.52 119.36 |
|
223. A(C 10,C 35,C 34) 115.77 -0.003458 0.68 116.45 |
|
224. A(C 6,C 35,C 34) 110.06 0.000619 -0.03 110.04 |
|
225. A(C 6,C 35,C 10) 119.56 -0.000814 0.26 119.82 |
|
226. A(C 37,C 36,C 41) 121.59 0.003128 -0.48 121.11 |
|
227. A(C 34,C 36,C 41) 118.83 -0.004393 0.66 119.49 |
|
228. A(C 34,C 36,C 37) 118.96 0.000863 -0.08 118.89 |
|
229. A(C 36,C 37,C 38) 118.78 -0.000172 0.07 118.85 |
|
230. A(C 11,C 37,C 38) 120.05 -0.001059 0.12 120.18 |
|
231. A(C 11,C 37,C 36) 119.54 0.000675 -0.05 119.49 |
|
232. A(C 37,C 38,C 39) 119.11 -0.001382 0.20 119.31 |
|
233. A(C 14,C 38,C 39) 119.94 0.001245 -0.17 119.76 |
|
234. A(C 14,C 38,C 37) 120.40 -0.000079 0.02 120.42 |
|
235. A(C 38,C 39,C 40) 120.68 0.000638 -0.11 120.57 |
|
236. A(C 17,C 39,C 40) 120.54 0.001889 -0.25 120.29 |
|
237. A(C 17,C 39,C 38) 118.39 -0.002676 0.40 118.79 |
|
238. A(C 39,C 40,C 41) 120.21 0.001083 -0.15 120.06 |
|
239. A(C 20,C 40,C 41) 118.42 -0.002034 0.32 118.73 |
|
240. A(C 20,C 40,C 39) 121.04 0.000802 -0.13 120.90 |
|
241. A(C 40,C 41,C 42) 119.83 0.001310 -0.14 119.69 |
|
242. A(C 36,C 41,C 42) 121.22 0.001953 -0.32 120.90 |
|
243. A(C 36,C 41,C 40) 118.78 -0.003504 0.52 119.30 |
|
244. A(C 30,C 42,C 41) 120.95 0.001259 -0.16 120.79 |
|
245. A(C 22,C 42,C 41) 121.01 0.000217 -0.09 120.92 |
|
246. A(C 22,C 42,C 30) 117.90 -0.001627 0.29 118.19 |
|
247. D(C 2,C 1,C 0,C 27) 13.88 0.004049 -0.98 12.90 |
|
248. D(H 44,C 1,C 0,C 27) -159.33 0.001944 -0.50 -159.84 |
|
249. D(H 44,C 1,C 0,H 43) 12.39 0.001988 -0.53 11.86 |
|
250. D(C 2,C 1,C 0,H 43) -174.39 0.004092 -1.01 -175.40 |
|
251. D(C 3,C 2,C 1,H 44) -37.17 -0.002890 0.66 -36.50 |
|
252. D(C 33,C 2,C 1,C 0) 29.37 -0.003878 0.98 30.35 |
|
253. D(C 33,C 2,C 1,H 44) -157.33 -0.001862 0.51 -156.82 |
|
254. D(H 45,C 2,C 1,H 44) 84.07 -0.002503 0.60 84.66 |
|
255. D(H 45,C 2,C 1,C 0) -89.23 -0.004518 1.06 -88.17 |
|
256. D(C 3,C 2,C 1,C 0) 149.53 -0.004906 1.13 150.66 |
|
257. D(H 46,C 3,C 2,C 33) -168.16 0.003134 -0.80 -168.96 |
|
258. D(C 4,C 3,C 2,C 33) -47.98 0.005292 -1.16 -49.14 |
|
259. D(C 4,C 3,C 2,C 1) -164.46 0.005186 -1.21 -165.67 |
|
260. D(H 47,C 3,C 2,C 33) 71.81 0.002211 -0.61 71.20 |
|
261. D(H 46,C 3,C 2,C 1) 75.36 0.003027 -0.85 74.51 |
|
262. D(H 47,C 3,C 2,H 45) -165.38 0.001861 -0.58 -165.95 |
|
263. D(C 4,C 3,C 2,H 45) 74.83 0.004942 -1.13 73.70 |
|
264. D(H 47,C 3,C 2,C 1) -44.67 0.002105 -0.66 -45.33 |
|
265. D(H 46,C 3,C 2,H 45) -45.34 0.002784 -0.77 -46.11 |
|
266. D(H 48,C 4,C 3,C 2) -31.92 -0.001958 0.16 -31.76 |
|
267. D(C 5,C 4,C 3,C 2) 75.43 0.000456 -0.03 75.40 |
|
268. D(H 48,C 4,C 3,H 47) -149.97 -0.001320 0.06 -149.91 |
|
269. D(H 49,C 4,C 3,C 2) -128.31 0.008734 -2.36 -130.67 |
|
270. D(H 49,C 4,C 3,H 46) -6.43 0.009359 -2.42 -8.85 |
|
271. D(H 49,C 4,C 3,H 47) 113.65 0.009372 -2.47 111.18 |
|
272. D(C 5,C 4,C 3,H 46) -162.69 0.001081 -0.10 -162.78 |
|
273. D(C 5,C 4,C 3,H 47) -42.61 0.001094 -0.14 -42.75 |
|
274. D(H 48,C 4,C 3,H 46) 89.96 -0.001333 0.10 90.06 |
|
275. D(C 6,C 5,C 4,H 48) -105.18 -0.002709 0.50 -104.68 |
|
276. D(C 6,C 5,C 4,H 49) -1.20 -0.010021 2.19 1.00 |
|
277. D(C 6,C 5,C 4,C 3) 154.81 0.000328 -0.48 154.33 |
|
278. D(C 32,C 5,C 4,H 48) 22.05 -0.012520 2.83 24.88 |
|
279. D(C 32,C 5,C 4,H 49) 126.03 -0.019832 4.52 130.56 |
|
280. D(C 32,C 5,C 4,C 3) -77.96 -0.009483 1.85 -76.11 |
|
281. D(C 35,C 6,C 5,C 4) 51.18 -0.015312 3.43 54.60 |
|
282. D(C 35,C 6,C 5,C 32) -74.99 -0.006734 1.27 -73.72 |
|
283. D(C 7,C 6,C 5,C 4) 175.97 -0.020618 4.78 180.75 |
|
284. D(C 7,C 6,C 5,C 32) 49.80 -0.012040 2.62 52.43 |
|
285. D(H 51,C 7,C 6,C 35) 60.16 -0.001048 0.15 60.30 |
|
286. D(H 50,C 7,C 6,C 5) 50.43 0.002050 -0.65 49.78 |
|
287. D(C 8,C 7,C 6,C 35) -58.21 0.002535 -0.59 -58.81 |
|
288. D(C 8,C 7,C 6,C 5) 173.80 0.006644 -1.70 172.10 |
|
289. D(H 51,C 7,C 6,C 5) -67.83 0.003060 -0.96 -68.79 |
|
290. D(H 50,C 7,C 6,C 35) 178.42 -0.002059 0.46 178.88 |
|
291. D(H 53,C 8,C 7,H 51) -172.52 0.000544 -0.17 -172.69 |
|
292. D(H 53,C 8,C 7,H 50) 71.53 0.003202 -0.71 70.81 |
|
293. D(H 52,C 8,C 7,H 51) 66.81 -0.001127 0.19 67.00 |
|
294. D(H 52,C 8,C 7,C 6) -172.63 -0.002746 0.61 -172.02 |
|
295. D(H 52,C 8,C 7,H 50) -49.15 0.001530 -0.35 -49.50 |
|
296. D(C 9,C 8,C 7,H 51) -53.72 -0.000057 -0.04 -53.76 |
|
297. D(H 53,C 8,C 7,C 6) -51.95 -0.001075 0.25 -51.70 |
|
298. D(C 9,C 8,C 7,H 50) -169.67 0.002601 -0.58 -170.26 |
|
299. D(C 9,C 8,C 7,C 6) 66.85 -0.001676 0.38 67.23 |
|
300. D(H 55,C 9,C 8,H 53) -68.86 0.000717 -0.11 -68.98 |
|
301. D(H 55,C 9,C 8,C 7) 172.20 0.001360 -0.20 172.00 |
|
302. D(H 55,C 9,C 8,H 52) 50.62 -0.000238 0.03 50.65 |
|
303. D(H 54,C 9,C 8,H 52) -67.33 0.000868 -0.13 -67.46 |
|
304. D(H 54,C 9,C 8,H 53) 173.18 0.001823 -0.27 172.92 |
|
305. D(C 10,C 9,C 8,H 53) 57.94 -0.003785 0.80 58.74 |
|
306. D(H 54,C 9,C 8,C 7) 54.24 0.002465 -0.35 53.89 |
|
307. D(C 10,C 9,C 8,H 52) 177.43 -0.004740 0.94 178.36 |
|
308. D(C 10,C 9,C 8,C 7) -61.00 -0.003142 0.71 -60.29 |
|
309. D(C 11,C 10,C 9,C 8) -174.84 0.006427 -1.24 -176.08 |
|
310. D(C 11,C 10,C 9,H 54) 68.76 0.002532 -0.54 68.22 |
|
311. D(C 35,C 10,C 9,H 55) 178.98 0.006902 -1.76 177.21 |
|
312. D(C 35,C 10,C 9,C 8) 50.98 0.010452 -2.42 48.56 |
|
313. D(C 11,C 10,C 9,H 55) -46.85 0.002877 -0.58 -47.43 |
|
314. D(C 35,C 10,C 9,H 54) -65.41 0.006557 -1.72 -67.14 |
|
315. D(C 37,C 11,C 10,C 35) 48.33 0.009191 -2.09 46.24 |
|
316. D(C 37,C 11,C 10,C 9) -86.36 0.013627 -3.35 -89.71 |
|
317. D(C 12,C 11,C 10,C 35) -156.24 0.003544 -0.68 -156.92 |
|
318. D(C 12,C 11,C 10,C 9) 69.07 0.007979 -1.95 67.13 |
|
319. D(H 57,C 12,C 11,C 37) 137.33 -0.004582 1.03 138.36 |
|
320. D(H 57,C 12,C 11,C 10) -15.81 0.004115 -1.03 -16.84 |
|
321. D(H 56,C 12,C 11,C 37) -109.92 -0.004869 1.12 -108.80 |
|
322. D(H 56,C 12,C 11,C 10) 96.94 0.003828 -0.94 96.00 |
|
323. D(C 13,C 12,C 11,C 37) 15.77 -0.001750 0.45 16.22 |
|
324. D(C 13,C 12,C 11,C 10) -137.37 0.006947 -1.61 -138.97 |
|
325. D(H 59,C 13,C 12,H 56) -14.46 0.001389 -0.38 -14.84 |
|
326. D(H 58,C 13,C 12,H 57) -15.56 0.001394 -0.34 -15.91 |
|
327. D(H 58,C 13,C 12,H 56) -130.17 0.002335 -0.55 -130.72 |
|
328. D(H 58,C 13,C 12,C 11) 105.27 -0.000047 0.01 105.28 |
|
329. D(H 59,C 13,C 12,C 11) -139.02 -0.000992 0.18 -138.84 |
|
330. D(C 14,C 13,C 12,H 57) -135.91 0.002760 -0.65 -136.55 |
|
331. D(C 14,C 13,C 12,H 56) 109.49 0.003701 -0.85 108.64 |
|
332. D(H 59,C 13,C 12,H 57) 100.14 0.000449 -0.17 99.97 |
|
333. D(C 14,C 13,C 12,C 11) -15.07 0.001319 -0.29 -15.37 |
|
334. D(C 38,C 14,C 13,H 58) -111.94 0.002326 -0.51 -112.44 |
|
335. D(C 38,C 14,C 13,H 59) 133.02 0.001326 -0.34 132.67 |
|
336. D(C 15,C 14,C 13,H 58) 62.01 0.000783 -0.13 61.88 |
|
337. D(C 15,C 14,C 13,H 59) -53.03 -0.000217 0.03 -53.01 |
|
338. D(C 38,C 14,C 13,C 12) 8.98 0.000485 -0.11 8.87 |
|
339. D(C 15,C 14,C 13,C 12) -177.07 -0.001057 0.26 -176.81 |
|
340. D(H 60,C 15,C 14,C 38) 176.76 -0.000780 0.19 176.95 |
|
341. D(H 60,C 15,C 14,C 13) 2.60 0.000719 -0.17 2.43 |
|
342. D(C 16,C 15,C 14,C 38) -1.87 0.000119 -0.03 -1.90 |
|
343. D(C 16,C 15,C 14,C 13) -176.03 0.001619 -0.39 -176.43 |
|
344. D(H 61,C 16,C 15,C 14) -177.98 -0.000444 0.11 -177.87 |
|
345. D(C 17,C 16,C 15,H 60) -174.46 0.001898 -0.45 -174.91 |
|
346. D(C 17,C 16,C 15,C 14) 4.17 0.001002 -0.23 3.94 |
|
347. D(H 61,C 16,C 15,H 60) 3.39 0.000452 -0.11 3.27 |
|
348. D(C 39,C 17,C 16,H 61) -178.25 0.000607 -0.14 -178.39 |
|
349. D(C 39,C 17,C 16,C 15) -0.41 -0.000892 0.21 -0.20 |
|
350. D(C 18,C 17,C 16,H 61) 3.23 -0.000004 0.01 3.23 |
|
351. D(C 18,C 17,C 16,C 15) -178.94 -0.001503 0.36 -178.58 |
|
352. D(H 63,C 18,C 17,C 39) 137.25 0.000904 -0.23 137.02 |
|
353. D(H 62,C 18,C 17,C 39) -109.45 0.000320 -0.12 -109.57 |
|
354. D(H 62,C 18,C 17,C 16) 69.05 0.001006 -0.27 68.78 |
|
355. D(H 63,C 18,C 17,C 16) -44.24 0.001590 -0.38 -44.63 |
|
356. D(C 19,C 18,C 17,C 39) 11.79 0.001008 -0.24 11.55 |
|
357. D(C 19,C 18,C 17,C 16) -169.70 0.001695 -0.39 -170.10 |
|
358. D(H 65,C 19,C 18,H 63) 117.54 -0.001174 0.23 117.77 |
|
359. D(H 65,C 19,C 18,C 17) -117.68 -0.000956 0.18 -117.50 |
|
360. D(H 64,C 19,C 18,H 63) 2.95 0.000375 -0.05 2.90 |
|
361. D(H 64,C 19,C 18,H 62) -112.17 0.001008 -0.18 -112.35 |
|
362. D(H 64,C 19,C 18,C 17) 127.73 0.000592 -0.09 127.64 |
|
363. D(C 20,C 19,C 18,H 63) -122.35 -0.000715 0.17 -122.18 |
|
364. D(H 65,C 19,C 18,H 62) 2.42 -0.000541 0.10 2.51 |
|
365. D(C 20,C 19,C 18,H 62) 122.53 -0.000082 0.03 122.56 |
|
366. D(C 20,C 19,C 18,C 17) 2.44 -0.000498 0.12 2.56 |
|
367. D(C 40,C 20,C 19,H 65) 105.26 -0.001173 0.26 105.52 |
|
368. D(C 40,C 20,C 19,H 64) -139.94 0.000239 0.01 -139.93 |
|
369. D(C 40,C 20,C 19,C 18) -14.80 -0.000344 0.09 -14.71 |
|
370. D(C 21,C 20,C 19,H 65) -74.07 -0.002736 0.62 -73.45 |
|
371. D(C 21,C 20,C 19,H 64) 40.73 -0.001323 0.37 41.10 |
|
372. D(C 21,C 20,C 19,C 18) 165.87 -0.001906 0.45 166.32 |
|
373. D(C 22,C 21,C 20,C 19) -179.51 0.003566 -0.86 -180.37 |
|
374. D(H 66,C 21,C 20,C 40) 179.83 -0.000882 0.18 180.01 |
|
375. D(H 66,C 21,C 20,C 19) -0.84 0.000669 -0.18 -1.02 |
|
376. D(C 22,C 21,C 20,C 40) 1.16 0.002016 -0.49 0.66 |
|
377. D(C 42,C 22,C 21,H 66) 173.45 -0.000565 0.14 173.59 |
|
378. D(C 42,C 22,C 21,C 20) -7.88 -0.003463 0.83 -7.05 |
|
379. D(C 23,C 22,C 21,H 66) -6.01 -0.002133 0.51 -5.51 |
|
380. D(C 23,C 22,C 21,C 20) 172.67 -0.005032 1.19 173.86 |
|
381. D(H 67,C 23,C 22,C 42) -176.82 -0.000587 0.09 -176.73 |
|
382. D(H 67,C 23,C 22,C 21) 2.62 0.001034 -0.28 2.34 |
|
383. D(C 24,C 23,C 22,C 42) 3.47 0.002587 -0.66 2.80 |
|
384. D(C 24,C 23,C 22,C 21) -177.09 0.004208 -1.03 -178.12 |
|
385. D(C 29,C 24,C 23,H 67) 173.10 -0.001511 0.35 173.45 |
|
386. D(C 29,C 24,C 23,C 22) -7.19 -0.004668 1.10 -6.10 |
|
387. D(C 25,C 24,C 23,H 67) -6.26 -0.002591 0.62 -5.64 |
|
388. D(C 25,C 24,C 23,C 22) 173.44 -0.005748 1.37 174.81 |
|
389. D(H 68,C 25,C 24,C 29) -177.65 0.001280 -0.33 -177.99 |
|
390. D(H 68,C 25,C 24,C 23) 1.71 0.002360 -0.60 1.11 |
|
391. D(C 26,C 25,C 24,C 29) -1.32 0.002178 -0.54 -1.86 |
|
392. D(C 26,C 25,C 24,C 23) 178.05 0.003258 -0.81 177.24 |
|
393. D(H 69,C 26,C 25,H 68) -6.06 -0.001449 0.37 -5.68 |
|
394. D(H 69,C 26,C 25,C 24) 177.58 -0.002476 0.60 178.17 |
|
395. D(C 27,C 26,C 25,H 68) 170.39 -0.003176 0.73 171.12 |
|
396. D(C 27,C 26,C 25,C 24) -5.98 -0.004202 0.95 -5.03 |
|
397. D(C 28,C 27,C 26,H 69) -174.72 0.000301 -0.07 -174.79 |
|
398. D(C 28,C 27,C 26,C 25) 8.82 0.001967 -0.40 8.41 |
|
399. D(C 0,C 27,C 26,H 69) 15.81 -0.000444 0.08 15.90 |
|
400. D(C 0,C 27,C 26,C 25) -160.65 0.001222 -0.26 -160.90 |
|
401. D(C 28,C 27,C 0,H 43) 163.62 -0.002159 0.50 164.12 |
|
402. D(C 28,C 27,C 0,C 1) -24.53 -0.002185 0.48 -24.05 |
|
403. D(C 26,C 27,C 0,H 43) -26.86 -0.001980 0.42 -26.44 |
|
404. D(C 26,C 27,C 0,C 1) 144.99 -0.002006 0.40 145.39 |
|
405. D(C 33,C 28,C 27,C 26) 175.59 -0.000427 0.14 175.73 |
|
406. D(C 33,C 28,C 27,C 0) -13.43 0.000327 -0.03 -13.46 |
|
407. D(C 29,C 28,C 27,C 26) -5.04 0.001373 -0.35 -5.39 |
|
408. D(C 29,C 28,C 27,C 0) 165.95 0.002127 -0.52 165.42 |
|
409. D(C 30,C 29,C 28,C 33) -1.97 -0.003645 0.76 -1.20 |
|
410. D(C 30,C 29,C 28,C 27) 178.70 -0.005554 1.29 179.99 |
|
411. D(C 24,C 29,C 28,C 33) 177.31 -0.001283 0.19 177.50 |
|
412. D(C 24,C 29,C 28,C 27) -2.02 -0.003192 0.72 -1.30 |
|
413. D(C 30,C 29,C 24,C 25) -175.55 0.003608 -0.76 -176.31 |
|
414. D(C 30,C 29,C 24,C 23) 5.01 0.002578 -0.54 4.47 |
|
415. D(C 28,C 29,C 24,C 25) 5.16 0.001263 -0.22 4.93 |
|
416. D(C 28,C 29,C 24,C 23) -174.28 0.000233 -0.00 -174.28 |
|
417. D(C 42,C 30,C 29,C 28) 179.93 0.003136 -0.82 179.11 |
|
418. D(C 42,C 30,C 29,C 24) 0.67 0.000708 -0.24 0.43 |
|
419. D(C 31,C 30,C 29,C 28) -5.24 -0.000821 0.13 -5.11 |
|
420. D(C 31,C 30,C 29,C 24) 175.50 -0.003249 0.71 176.20 |
|
421. D(C 34,C 31,C 30,C 42) 3.89 0.001640 -0.36 3.53 |
|
422. D(C 34,C 31,C 30,C 29) -171.16 0.004907 -1.11 -172.26 |
|
423. D(C 32,C 31,C 30,C 42) 174.22 -0.000236 0.18 174.40 |
|
424. D(C 32,C 31,C 30,C 29) -0.82 0.003031 -0.57 -1.40 |
|
425. D(C 33,C 32,C 31,C 34) -174.38 -0.001253 0.41 -173.97 |
|
426. D(C 33,C 32,C 31,C 30) 15.21 0.000102 -0.02 15.19 |
|
427. D(C 5,C 32,C 31,C 34) -20.46 -0.001118 0.21 -20.25 |
|
428. D(C 5,C 32,C 31,C 30) 169.12 0.000237 -0.22 168.91 |
|
429. D(C 33,C 32,C 5,C 6) -142.48 0.007532 -1.50 -143.98 |
|
430. D(C 33,C 32,C 5,C 4) 64.62 0.005059 -1.06 63.56 |
|
431. D(C 31,C 32,C 5,C 6) 60.91 0.004709 -0.91 60.00 |
|
432. D(C 31,C 32,C 5,C 4) -92.00 0.002235 -0.47 -92.46 |
|
433. D(H 70,C 33,C 32,C 5) 68.19 -0.002350 0.60 68.79 |
|
434. D(C 28,C 33,C 32,C 31) -21.11 -0.003685 0.76 -20.36 |
|
435. D(C 28,C 33,C 32,C 5) -173.70 -0.005876 1.28 -172.43 |
|
436. D(C 2,C 33,C 32,C 5) -45.65 -0.002414 0.46 -45.19 |
|
437. D(H 70,C 33,C 28,C 29) 127.76 -0.002739 0.51 128.27 |
|
438. D(H 70,C 33,C 28,C 27) -52.83 -0.001009 0.07 -52.76 |
|
439. D(C 32,C 33,C 28,C 29) 13.55 0.004733 -0.95 12.60 |
|
440. D(C 32,C 33,C 28,C 27) -167.04 0.006463 -1.39 -168.43 |
|
441. D(C 2,C 33,C 28,C 29) -118.00 -0.000512 0.05 -117.96 |
|
442. D(C 2,C 33,C 28,C 27) 61.41 0.001218 -0.39 61.02 |
|
443. D(H 70,C 33,C 2,H 45) 163.37 0.000866 -0.16 163.21 |
|
444. D(H 70,C 33,C 2,C 3) -79.29 -0.000305 0.10 -79.19 |
|
445. D(H 70,C 33,C 2,C 1) 52.30 0.001179 -0.31 51.99 |
|
446. D(C 32,C 33,C 2,H 45) -83.08 -0.001806 0.50 -82.58 |
|
447. D(C 32,C 33,C 2,C 3) 34.27 -0.002976 0.76 35.02 |
|
448. D(C 2,C 33,C 32,C 31) 106.94 -0.000223 -0.06 106.88 |
|
449. D(C 32,C 33,C 2,C 1) 165.85 -0.001493 0.35 166.20 |
|
450. D(C 28,C 33,C 2,H 45) 45.48 -0.001565 0.28 45.75 |
|
451. D(C 28,C 33,C 2,C 3) 162.82 -0.002735 0.53 163.35 |
|
452. D(H 70,C 33,C 32,C 31) -139.21 -0.000159 0.07 -139.14 |
|
453. D(C 28,C 33,C 2,C 1) -65.59 -0.001252 0.13 -65.46 |
|
454. D(C 36,C 34,C 31,C 32) -169.47 0.001517 -0.48 -169.95 |
|
455. D(C 36,C 34,C 31,C 30) 0.52 -0.000305 0.05 0.58 |
|
456. D(C 35,C 34,C 31,C 32) -12.15 -0.003858 0.75 -11.40 |
|
457. D(C 35,C 34,C 31,C 30) 157.85 -0.005679 1.28 159.12 |
|
458. D(C 10,C 35,C 34,C 31) -137.64 0.005772 -1.37 -139.01 |
|
459. D(C 6,C 35,C 34,C 36) 159.26 -0.003365 0.82 160.08 |
|
460. D(C 6,C 35,C 34,C 31) 1.79 0.001316 -0.26 1.52 |
|
461. D(C 34,C 35,C 10,C 11) -48.18 -0.008434 1.88 -46.30 |
|
462. D(C 34,C 35,C 10,C 9) 87.69 -0.016426 3.72 91.42 |
|
463. D(C 6,C 35,C 10,C 11) 176.43 -0.003978 0.77 177.20 |
|
464. D(C 6,C 35,C 10,C 9) -47.69 -0.011970 2.62 -45.08 |
|
465. D(C 34,C 35,C 6,C 7) -87.93 0.007622 -1.78 -89.71 |
|
466. D(C 34,C 35,C 6,C 5) 43.23 0.005300 -0.95 42.28 |
|
467. D(C 10,C 35,C 6,C 7) 49.74 0.001783 -0.43 49.32 |
|
468. D(C 10,C 35,C 34,C 36) 19.83 0.001091 -0.29 19.54 |
|
469. D(C 10,C 35,C 6,C 5) -179.09 -0.000540 0.40 -178.70 |
|
470. D(C 41,C 36,C 34,C 35) -162.47 0.004618 -1.03 -163.50 |
|
471. D(C 41,C 36,C 34,C 31) -5.02 -0.001257 0.29 -4.74 |
|
472. D(C 37,C 36,C 34,C 35) 8.68 0.002027 -0.40 8.27 |
|
473. D(C 37,C 36,C 34,C 31) 166.12 -0.003848 0.91 167.03 |
|
474. D(C 38,C 37,C 36,C 34) -173.66 0.002472 -0.60 -174.26 |
|
475. D(C 11,C 37,C 36,C 41) 162.68 -0.003476 0.78 163.46 |
|
476. D(C 11,C 37,C 36,C 34) -8.21 -0.000113 -0.00 -8.21 |
|
477. D(C 38,C 37,C 11,C 12) -8.68 0.000728 -0.23 -8.91 |
|
478. D(C 38,C 37,C 11,C 10) 144.87 -0.006259 1.52 146.39 |
|
479. D(C 36,C 37,C 11,C 12) -173.94 0.003212 -0.82 -174.76 |
|
480. D(C 38,C 37,C 36,C 41) -2.77 -0.000891 0.18 -2.59 |
|
481. D(C 36,C 37,C 11,C 10) -20.39 -0.003775 0.93 -19.46 |
|
482. D(C 39,C 38,C 37,C 36) -5.05 -0.000353 0.10 -4.95 |
|
483. D(C 39,C 38,C 37,C 11) -170.42 0.001987 -0.47 -170.90 |
|
484. D(C 14,C 38,C 37,C 36) 166.37 -0.001896 0.46 166.82 |
|
485. D(C 14,C 38,C 37,C 11) 0.99 0.000444 -0.11 0.88 |
|
486. D(C 39,C 38,C 14,C 15) -4.04 -0.001359 0.31 -3.73 |
|
487. D(C 39,C 38,C 14,C 13) 169.76 -0.002982 0.70 170.46 |
|
488. D(C 37,C 38,C 14,C 15) -175.39 0.000423 -0.09 -175.48 |
|
489. D(C 37,C 38,C 14,C 13) -1.59 -0.001200 0.30 -1.29 |
|
490. D(C 40,C 39,C 38,C 14) -165.24 0.002472 -0.57 -165.82 |
|
491. D(C 17,C 39,C 38,C 37) 179.07 -0.000402 0.09 179.16 |
|
492. D(C 17,C 39,C 38,C 14) 7.61 0.001248 -0.29 7.32 |
|
493. D(C 40,C 39,C 17,C 18) -14.06 -0.000771 0.18 -13.88 |
|
494. D(C 40,C 39,C 17,C 16) 167.47 -0.001458 0.33 167.80 |
|
495. D(C 38,C 39,C 17,C 18) 173.07 0.000543 -0.12 172.95 |
|
496. D(C 40,C 39,C 38,C 37) 6.21 0.000822 -0.19 6.02 |
|
497. D(C 38,C 39,C 17,C 16) -5.40 -0.000144 0.04 -5.36 |
|
498. D(C 41,C 40,C 20,C 21) 6.30 0.000985 -0.22 6.08 |
|
499. D(C 41,C 40,C 20,C 19) -173.01 -0.000632 0.14 -172.88 |
|
500. D(C 39,C 40,C 20,C 21) -167.07 0.002385 -0.54 -167.62 |
|
501. D(C 39,C 40,C 20,C 19) 13.61 0.000768 -0.19 13.43 |
|
502. D(C 41,C 40,C 39,C 38) 0.55 -0.000183 0.03 0.58 |
|
503. D(C 41,C 40,C 39,C 17) -172.16 0.001395 -0.31 -172.46 |
|
504. D(C 20,C 40,C 39,C 38) 173.80 -0.001813 0.40 174.20 |
|
505. D(C 20,C 40,C 39,C 17) 1.10 -0.000235 0.06 1.16 |
|
506. D(C 42,C 41,C 40,C 39) 166.88 -0.003697 0.87 167.75 |
|
507. D(C 42,C 41,C 40,C 20) -6.55 -0.002292 0.55 -6.00 |
|
508. D(C 36,C 41,C 40,C 39) -8.28 -0.000600 0.16 -8.11 |
|
509. D(C 36,C 41,C 40,C 20) 178.29 0.000805 -0.16 178.13 |
|
510. D(C 42,C 41,C 36,C 37) -165.60 0.004441 -1.01 -166.61 |
|
511. D(C 42,C 41,C 36,C 34) 5.30 0.001546 -0.31 4.99 |
|
512. D(C 40,C 41,C 36,C 37) 9.48 0.001262 -0.29 9.19 |
|
513. D(C 40,C 41,C 36,C 34) -179.61 -0.001633 0.40 -179.21 |
|
514. D(C 30,C 42,C 41,C 36) -0.83 -0.000334 0.02 -0.81 |
|
515. D(C 22,C 42,C 41,C 40) -0.34 0.000718 -0.18 -0.52 |
|
516. D(C 22,C 42,C 41,C 36) 174.69 -0.002726 0.60 175.30 |
|
517. D(C 41,C 42,C 30,C 31) -3.71 -0.001308 0.32 -3.39 |
|
518. D(C 41,C 42,C 30,C 29) 171.15 -0.005165 1.25 172.39 |
|
519. D(C 22,C 42,C 30,C 31) -179.37 0.000937 -0.22 -179.60 |
|
520. D(C 22,C 42,C 30,C 29) -4.52 -0.002920 0.70 -3.81 |
|
521. D(C 41,C 42,C 22,C 23) -173.13 0.003439 -0.76 -173.89 |
|
522. D(C 41,C 42,C 22,C 21) 7.37 0.001905 -0.45 6.93 |
|
523. D(C 30,C 42,C 22,C 23) 2.53 0.001240 -0.23 2.30 |
|
524. D(C 30,C 42,C 41,C 40) -175.87 0.003111 -0.77 -176.63 |
|
525. D(C 30,C 42,C 22,C 21) -176.96 -0.000294 0.09 -176.88 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 8 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.084228 -2.804263 3.688614 |
|
C 5.785932 -1.561687 3.263234 |
|
C 6.858680 -0.486219 3.172313 |
|
C 6.832465 0.693946 2.147458 |
|
C 8.263574 1.339691 2.135200 |
|
C 9.115254 0.383738 1.366530 |
|
C 10.260930 0.261404 0.581453 |
|
C 10.623030 -1.130367 0.025396 |
|
C 11.796577 -0.966235 -0.954902 |
|
C 13.007222 -0.540461 -0.135314 |
|
C 12.718160 0.762894 0.556910 |
|
C 13.776664 1.372347 1.312942 |
|
C 14.948904 1.878147 0.534748 |
|
C 16.324548 1.614495 1.158059 |
|
C 16.319902 1.217008 2.607911 |
|
C 17.546767 1.038732 3.216696 |
|
C 17.626114 0.601160 4.529630 |
|
C 16.489308 0.257934 5.228632 |
|
C 16.646374 -0.177023 6.657891 |
|
C 15.404231 -0.773119 7.333391 |
|
C 14.179542 -0.914475 6.480029 |
|
C 13.157476 -1.688168 6.943437 |
|
C 11.957865 -1.881313 6.221169 |
|
C 10.950150 -2.760169 6.606620 |
|
C 9.788411 -2.966366 5.858094 |
|
C 8.769738 -3.914716 6.126966 |
|
C 7.626834 -4.028131 5.378877 |
|
C 7.363444 -3.105652 4.338665 |
|
C 8.386077 -2.235329 4.026111 |
|
C 9.594642 -2.129178 4.717191 |
|
C 10.597265 -1.208829 4.331560 |
|
C 10.418998 -0.432688 3.131668 |
|
C 9.285240 -0.653593 2.404648 |
|
C 8.095565 -1.362206 2.869643 |
|
C 11.493921 0.399746 2.610833 |
|
C 11.474121 0.790266 1.241086 |
|
C 12.728095 0.424193 3.300560 |
|
C 13.860574 1.001381 2.661646 |
|
C 15.146226 0.914298 3.312119 |
|
C 15.230121 0.353381 4.612922 |
|
C 14.076542 -0.240844 5.227875 |
|
C 12.857303 -0.281895 4.539359 |
|
C 11.793337 -1.095602 5.034184 |
|
H 5.324957 -3.573877 3.675606 |
|
H 4.756474 -1.281459 3.092494 |
|
H 6.868887 -0.018264 4.169720 |
|
H 6.102369 1.456196 2.415766 |
|
H 6.570169 0.285382 1.169767 |
|
H 8.501473 1.133840 3.201975 |
|
H 8.440891 2.412494 2.227649 |
|
H 9.766122 -1.598706 -0.463013 |
|
H 10.933175 -1.811819 0.824446 |
|
H 12.004820 -1.897315 -1.485227 |
|
H 11.559700 -0.193463 -1.687460 |
|
H 13.139787 -1.273297 0.670012 |
|
H 13.945745 -0.521514 -0.694125 |
|
H 14.809540 2.948020 0.348437 |
|
H 14.908346 1.413622 -0.456623 |
|
H 16.810300 0.806154 0.600347 |
|
H 16.955310 2.498413 1.036346 |
|
H 18.452755 1.224774 2.657669 |
|
H 18.595422 0.501500 4.997984 |
|
H 16.955312 0.711835 7.219884 |
|
H 17.485967 -0.874272 6.724793 |
|
H 15.653515 -1.740620 7.774966 |
|
H 15.138991 -0.116654 8.170653 |
|
H 13.266975 -2.186965 7.898937 |
|
H 11.068145 -3.307142 7.535629 |
|
H 8.870284 -4.542384 7.003646 |
|
H 6.899879 -4.792313 5.616312 |
|
H 7.783030 -1.977910 2.004759 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.497524 -5.299289 6.970470 |
|
1 C 6.0000 0 12.011 10.933827 -2.951160 6.166619 |
|
2 C 6.0000 0 12.011 12.961027 -0.918821 5.994803 |
|
3 C 6.0000 0 12.011 12.911488 1.311368 4.058107 |
|
4 C 6.0000 0 12.011 15.615893 2.531649 4.034943 |
|
5 C 6.0000 0 12.011 17.225333 0.725160 2.582367 |
|
6 C 6.0000 0 12.011 19.390347 0.493982 1.098788 |
|
7 C 6.0000 0 12.011 20.074617 -2.136083 0.047992 |
|
8 C 6.0000 0 12.011 22.292300 -1.825920 -1.804502 |
|
9 C 6.0000 0 12.011 24.580087 -1.021324 -0.255707 |
|
10 C 6.0000 0 12.011 24.033839 1.441661 1.052408 |
|
11 C 6.0000 0 12.011 26.034121 2.593360 2.481101 |
|
12 C 6.0000 0 12.011 28.249335 3.549184 1.010528 |
|
13 C 6.0000 0 12.011 30.848925 3.050954 2.188414 |
|
14 C 6.0000 0 12.011 30.840145 2.299812 4.928238 |
|
15 C 6.0000 0 12.011 33.158584 1.962918 6.078675 |
|
16 C 6.0000 0 12.011 33.308528 1.136028 8.559760 |
|
17 C 6.0000 0 12.011 31.160277 0.487425 9.880682 |
|
18 C 6.0000 0 12.011 31.457087 -0.334525 12.581590 |
|
19 C 6.0000 0 12.011 29.109778 -1.460983 13.858100 |
|
20 C 6.0000 0 12.011 26.795451 -1.728108 12.245481 |
|
21 C 6.0000 0 12.011 24.864026 -3.190175 13.121195 |
|
22 C 6.0000 0 12.011 22.597091 -3.555166 11.756305 |
|
23 C 6.0000 0 12.011 20.692785 -5.215963 12.484702 |
|
24 C 6.0000 0 12.011 18.497417 -5.605620 11.070193 |
|
25 C 6.0000 0 12.011 16.572403 -7.397741 11.578288 |
|
26 C 6.0000 0 12.011 14.412628 -7.612064 10.164605 |
|
27 C 6.0000 0 12.011 13.914892 -5.868831 8.198888 |
|
28 C 6.0000 0 12.011 15.847390 -4.224159 7.608247 |
|
29 C 6.0000 0 12.011 18.131245 -4.023562 8.914199 |
|
30 C 6.0000 0 12.011 20.025929 -2.284356 8.185462 |
|
31 C 6.0000 0 12.011 19.689052 -0.817661 5.917995 |
|
32 C 6.0000 0 12.011 17.546560 -1.235111 4.544126 |
|
33 C 6.0000 0 12.011 15.298401 -2.574196 5.422839 |
|
34 C 6.0000 0 12.011 21.720363 0.755410 4.933759 |
|
35 C 6.0000 0 12.011 21.682946 1.493387 2.345313 |
|
36 C 6.0000 0 12.011 24.052613 0.801608 6.237155 |
|
37 C 6.0000 0 12.011 26.192690 1.892337 5.029782 |
|
38 C 6.0000 0 12.011 28.622219 1.727773 6.258997 |
|
39 C 6.0000 0 12.011 28.780759 0.667794 8.717159 |
|
40 C 6.0000 0 12.011 26.600810 -0.455130 9.879251 |
|
41 C 6.0000 0 12.011 24.296782 -0.532704 8.578145 |
|
42 C 6.0000 0 12.011 22.286176 -2.070388 9.513230 |
|
43 H 1.0000 0 1.008 10.062710 -6.753648 6.945888 |
|
44 H 1.0000 0 1.008 8.988433 -2.421607 5.843966 |
|
45 H 1.0000 0 1.008 12.980316 -0.034514 7.879628 |
|
46 H 1.0000 0 1.008 11.531807 2.751812 4.565137 |
|
47 H 1.0000 0 1.008 12.415820 0.539293 2.210539 |
|
48 H 1.0000 0 1.008 16.065455 2.142647 6.050856 |
|
49 H 1.0000 0 1.008 15.950973 4.558952 4.209647 |
|
50 H 1.0000 0 1.008 18.455295 -3.021117 -0.874968 |
|
51 H 1.0000 0 1.008 20.660707 -3.423841 1.557977 |
|
52 H 1.0000 0 1.008 22.685822 -3.585407 -2.806672 |
|
53 H 1.0000 0 1.008 21.844667 -0.365593 -3.188837 |
|
54 H 1.0000 0 1.008 24.830598 -2.406182 1.266139 |
|
55 H 1.0000 0 1.008 26.353640 -0.985519 -1.311707 |
|
56 H 1.0000 0 1.008 27.985975 5.570950 0.658451 |
|
57 H 1.0000 0 1.008 28.172692 2.671358 -0.862892 |
|
58 H 1.0000 0 1.008 31.766863 1.523411 1.134491 |
|
59 H 1.0000 0 1.008 32.040893 4.721316 1.958410 |
|
60 H 1.0000 0 1.008 34.870653 2.314487 5.022267 |
|
61 H 1.0000 0 1.008 35.140255 0.947698 9.444820 |
|
62 H 1.0000 0 1.008 32.040897 1.345173 13.643604 |
|
63 H 1.0000 0 1.008 33.043689 -1.652135 12.708017 |
|
64 H 1.0000 0 1.008 29.580857 -3.289295 14.692557 |
|
65 H 1.0000 0 1.008 28.608548 -0.220444 15.440297 |
|
66 H 1.0000 0 1.008 25.070949 -4.132764 14.926827 |
|
67 H 1.0000 0 1.008 20.915763 -6.249592 14.240275 |
|
68 H 1.0000 0 1.008 16.762407 -8.583862 13.234973 |
|
69 H 1.0000 0 1.008 13.038881 -9.056158 10.613292 |
|
70 H 1.0000 0 1.008 14.707794 -3.737709 3.788445 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:14.295 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.47243138244577 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.1408852 -0.108141E+03 0.207E-01 0.72 0.0 T |
|
2 -108.1406781 0.207120E-03 0.134E-01 0.71 1.0 T |
|
3 -108.1373523 0.332585E-02 0.189E-01 0.72 1.0 T |
|
4 -108.1402256 -0.287330E-02 0.109E-01 0.72 1.0 T |
|
5 -108.1410093 -0.783743E-03 0.105E-02 0.72 1.1 T |
|
6 -108.1410179 -0.862021E-05 0.407E-03 0.71 2.9 T |
|
7 -108.1410185 -0.587815E-06 0.217E-03 0.71 5.5 T |
|
8 -108.1410186 -0.792339E-07 0.101E-03 0.71 11.7 T |
|
9 -108.1410186 -0.668466E-07 0.374E-04 0.71 31.7 T |
|
10 -108.1410187 -0.962559E-08 0.156E-04 0.71 75.9 T |
|
|
|
*** convergence criteria satisfied after 10 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6582468 -17.9118 |
|
... ... ... ... |
|
94 2.0000 -0.3842287 -10.4554 |
|
95 2.0000 -0.3826626 -10.4128 |
|
96 2.0000 -0.3649588 -9.9310 |
|
97 2.0000 -0.3592659 -9.7761 |
|
98 2.0000 -0.3461815 -9.4201 |
|
99 2.0000 -0.3275972 -8.9144 |
|
100 2.0000 -0.3138441 -8.5401 (HOMO) |
|
101 0.0000 -0.2875817 -7.8255 (LUMO) |
|
102 -0.2773010 -7.5457 |
|
103 -0.2545422 -6.9264 |
|
104 -0.2419425 -6.5836 |
|
105 -0.2396906 -6.5223 |
|
... ... ... |
|
200 0.7414218 20.1751 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0262625 Eh 0.7146 eV |
|
Fermi-level -0.3007129 Eh -8.1828 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.163 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.401%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.022%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.223%) |
|
integral evaluation ... 0 min, 0.021 sec ( 12.758%) |
|
iterations ... 0 min, 0.061 sec ( 37.596%) |
|
molecular gradient ... 0 min, 0.077 sec ( 47.475%) |
|
printout ... 0 min, 0.001 sec ( 0.514%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.267212089652 Eh :: |
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:: gradient norm 0.090688117157 Eh/a0 :: |
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:: HOMO-LUMO gap 0.714637794007 eV :: |
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::.................................................:: |
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:: SCC energy -108.141018657743 Eh :: |
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:: -> isotropic ES 0.006261056149 Eh :: |
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:: -> anisotropic ES 0.012504659325 Eh :: |
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:: -> anisotropic XC 0.048763959362 Eh :: |
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:: -> dispersion -0.115563781156 Eh :: |
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:: repulsion energy 1.872305703752 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000039 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.267212089652 Eh | |
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| GRADIENT NORM 0.090688117157 Eh/α | |
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| HOMO-LUMO GAP 0.714637794007 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:14.492 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.197 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.197 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.164 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.163 sec |
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* ratio c/w: 0.997 speedup |
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|
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.267212089650 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.267212090 Eh |
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Current gradient norm .... 0.090688117 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.773623096 |
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Lowest eigenvalues of augmented Hessian: |
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-0.053400134 0.007886134 0.009713409 0.012002328 0.012456267 |
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Length of the computed step .... 0.819062985 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.053400 |
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iter: 1 x= -0.087122 g= 17.225226 f(x)= 0.580864 |
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iter: 2 x= -0.128017 g= 5.820133 f(x)= 0.238015 |
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iter: 3 x= -0.166035 g= 2.288995 f(x)= 0.087024 |
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iter: 4 x= -0.186523 g= 1.179995 f(x)= 0.024175 |
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iter: 5 x= -0.190402 g= 0.871056 f(x)= 0.003379 |
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iter: 6 x= -0.190511 g= 0.825172 f(x)= 0.000090 |
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iter: 7 x= -0.190511 g= 0.823928 f(x)= 0.000000 |
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iter: 8 x= -0.190511 g= 0.823928 f(x)= 0.000000 |
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iter: 9 x= -0.190511 g= 0.823928 f(x)= 0.000000 |
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The output lambda is .... -0.190511 (9 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0793779944 RMS(Int)= 0.3872785555 |
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Iter 1: RMS(Cart)= 0.0020301040 RMS(Int)= 0.0006918774 |
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Iter 2: RMS(Cart)= 0.0001114583 RMS(Int)= 0.0000348240 |
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Iter 3: RMS(Cart)= 0.0000070827 RMS(Int)= 0.0000027223 |
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Iter 4: RMS(Cart)= 0.0000004758 RMS(Int)= 0.0000001913 |
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Iter 5: RMS(Cart)= 0.0000000341 RMS(Int)= 0.0000000138 |
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done |
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Storing new coordinates .... done |
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|
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0216552024 0.0000050000 NO |
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RMS gradient 0.0029159967 0.0001000000 NO |
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MAX gradient 0.0174203398 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0802058012 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0114 Max(Angles) 1.58 |
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Max(Dihed) 4.60 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
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The optimization has not yet converged - more geometry cycles are needed |
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|
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3468 0.000512 -0.0014 1.3454 |
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2. B(C 2,C 1) 1.5217 0.000114 -0.0007 1.5210 |
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3. B(C 3,C 2) 1.5633 0.003910 -0.0076 1.5556 |
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4. B(C 4,C 3) 1.5701 0.000300 -0.0011 1.5690 |
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5. B(C 5,C 4) 1.4933 0.001765 -0.0024 1.4910 |
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6. B(C 6,C 5) 1.3942 0.000316 -0.0008 1.3934 |
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7. B(C 7,C 6) 1.5419 0.007020 -0.0114 1.5305 |
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8. B(C 8,C 7) 1.5379 0.000098 -0.0003 1.5376 |
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9. B(C 9,C 8) 1.5227 0.001007 -0.0008 1.5219 |
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10. B(C 10,C 9) 1.5038 0.000346 0.0002 1.5040 |
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11. B(C 11,C 10) 1.4365 0.004920 -0.0047 1.4318 |
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12. B(C 12,C 11) 1.4952 -0.001324 0.0021 1.4972 |
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13. B(C 13,C 12) 1.5331 0.000899 -0.0012 1.5319 |
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14. B(C 14,C 13) 1.5034 0.000430 -0.0005 1.5028 |
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15. B(C 15,C 14) 1.3812 -0.000190 0.0003 1.3815 |
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16. B(C 16,C 15) 1.3862 0.000468 -0.0006 1.3856 |
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17. B(C 17,C 16) 1.3779 -0.000846 0.0009 1.3789 |
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18. B(C 18,C 17) 1.5022 0.000219 -0.0003 1.5019 |
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19. B(C 19,C 18) 1.5345 0.000501 -0.0009 1.5335 |
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20. B(C 20,C 19) 1.4994 -0.000623 0.0008 1.5002 |
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21. B(C 21,C 20) 1.3631 -0.000602 0.0003 1.3633 |
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22. B(C 22,C 21) 1.4135 -0.000900 0.0010 1.4145 |
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23. B(C 23,C 22) 1.3916 -0.000204 -0.0003 1.3913 |
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24. B(C 24,C 23) 1.3973 -0.000158 -0.0002 1.3971 |
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25. B(C 25,C 24) 1.4175 -0.000417 0.0000 1.4176 |
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26. B(C 26,C 25) 1.3707 -0.000307 -0.0004 1.3703 |
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27. B(C 27,C 26) 1.4151 0.001833 -0.0019 1.4132 |
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28. B(C 27,C 0) 1.4662 0.000682 -0.0016 1.4647 |
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29. B(C 28,C 27) 1.3787 -0.000095 0.0008 1.3796 |
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30. B(C 29,C 28) 1.3962 -0.000585 0.0007 1.3969 |
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31. B(C 29,C 24) 1.4283 0.002028 -0.0015 1.4268 |
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32. B(C 30,C 29) 1.4146 -0.000242 0.0002 1.4148 |
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33. B(C 31,C 30) 1.4401 -0.000482 0.0015 1.4416 |
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34. B(C 32,C 31) 1.3648 0.000198 0.0001 1.3649 |
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35. B(C 32,C 5) 1.4774 0.000431 0.0028 1.4802 |
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36. B(C 33,C 32) 1.4607 0.000473 0.0004 1.4612 |
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37. B(C 33,C 28) 1.4779 0.001012 -0.0005 1.4774 |
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38. B(C 33,C 2) 1.5456 -0.001165 0.0022 1.5478 |
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39. B(C 34,C 31) 1.4559 -0.001850 0.0030 1.4590 |
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40. B(C 35,C 34) 1.4245 0.001760 -0.0016 1.4229 |
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41. B(C 35,C 10) 1.4200 0.000729 -0.0003 1.4197 |
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42. B(C 35,C 6) 1.4787 -0.000868 0.0014 1.4801 |
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43. B(C 36,C 34) 1.4140 0.001273 -0.0018 1.4122 |
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44. B(C 37,C 36) 1.4226 0.000328 -0.0007 1.4219 |
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45. B(C 37,C 11) 1.4013 0.001513 -0.0019 1.3994 |
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46. B(C 38,C 37) 1.4435 -0.000396 0.0010 1.4444 |
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47. B(C 38,C 14) 1.4018 0.000013 -0.0002 1.4016 |
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48. B(C 39,C 38) 1.4191 0.001124 -0.0015 1.4175 |
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49. B(C 39,C 17) 1.4049 0.000356 -0.0006 1.4043 |
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50. B(C 40,C 39) 1.4360 -0.000733 0.0009 1.4369 |
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51. B(C 40,C 20) 1.4256 0.000886 -0.0010 1.4246 |
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52. B(C 41,C 40) 1.4008 0.001016 -0.0016 1.3992 |
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53. B(C 41,C 36) 1.4317 0.000064 0.0005 1.4322 |
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54. B(C 42,C 41) 1.4279 0.000252 -0.0009 1.4271 |
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55. B(C 42,C 30) 1.3918 -0.000456 0.0007 1.3925 |
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56. B(C 42,C 22) 1.4329 0.001876 -0.0018 1.4311 |
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57. B(H 43,C 0) 1.0812 -0.000186 0.0002 1.0814 |
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58. B(H 44,C 1) 1.0805 -0.000062 0.0000 1.0805 |
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59. B(H 45,C 2) 1.1018 -0.000089 0.0001 1.1019 |
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60. B(H 46,C 3) 1.0891 -0.000218 0.0004 1.0894 |
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61. B(H 47,C 3) 1.0916 -0.000085 0.0002 1.0918 |
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62. B(H 48,C 4) 1.1122 0.001021 -0.0018 1.1104 |
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63. B(H 49,C 4) 1.0913 0.000404 -0.0007 1.0906 |
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64. B(H 50,C 7) 1.0919 -0.000301 0.0005 1.0923 |
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65. B(H 51,C 7) 1.0950 -0.000417 0.0007 1.0957 |
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66. B(H 52,C 8) 1.0916 0.000046 -0.0001 1.0915 |
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67. B(H 53,C 8) 1.0908 -0.000048 0.0001 1.0909 |
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68. B(H 54,C 9) 1.0969 -0.000123 0.0001 1.0970 |
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69. B(H 55,C 9) 1.0925 0.000303 -0.0006 1.0919 |
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70. B(H 56,C 12) 1.0949 -0.000224 0.0004 1.0953 |
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71. B(H 57,C 12) 1.0956 0.000485 -0.0009 1.0947 |
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72. B(H 58,C 13) 1.0956 0.000049 -0.0001 1.0955 |
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73. B(H 59,C 13) 1.0927 -0.000082 0.0001 1.0928 |
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74. B(H 60,C 15) 1.0807 -0.000027 -0.0000 1.0807 |
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75. B(H 61,C 16) 1.0811 0.000025 -0.0001 1.0810 |
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76. B(H 62,C 18) 1.0961 0.000040 -0.0001 1.0960 |
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77. B(H 63,C 18) 1.0934 0.000065 -0.0001 1.0933 |
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78. B(H 64,C 19) 1.0923 0.000021 -0.0000 1.0923 |
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79. B(H 65,C 19) 1.0965 0.000044 -0.0001 1.0964 |
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80. B(H 66,C 21) 1.0834 0.000441 -0.0008 1.0826 |
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81. B(H 67,C 23) 1.0845 0.000722 -0.0013 1.0832 |
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82. B(H 68,C 25) 1.0829 0.000396 -0.0006 1.0822 |
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83. B(H 69,C 26) 1.0811 -0.000021 0.0000 1.0811 |
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84. B(H 70,C 33) 1.1067 0.000341 -0.0006 1.1061 |
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85. A(C 1,C 0,C 27) 121.53 0.000162 -0.03 121.50 |
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86. A(C 27,C 0,H 43) 118.15 0.000123 -0.02 118.12 |
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87. A(C 1,C 0,H 43) 119.83 -0.000294 0.05 119.88 |
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88. A(C 0,C 1,C 2) 120.98 -0.000140 0.01 120.99 |
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89. A(C 0,C 1,H 44) 120.01 -0.000299 0.06 120.08 |
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90. A(C 2,C 1,H 44) 118.61 0.000628 -0.12 118.50 |
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91. A(C 33,C 2,H 45) 114.24 0.000710 -0.19 114.05 |
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92. A(C 3,C 2,C 33) 108.23 -0.000802 0.18 108.41 |
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93. A(C 1,C 2,H 45) 104.63 -0.000409 0.11 104.74 |
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94. A(C 1,C 2,C 33) 100.10 -0.000759 0.24 100.34 |
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95. A(C 1,C 2,C 3) 124.12 0.002195 -0.59 123.53 |
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96. A(C 3,C 2,H 45) 105.84 -0.000770 0.21 106.05 |
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97. A(C 2,C 3,C 4) 107.48 -0.000992 0.28 107.76 |
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98. A(C 4,C 3,H 46) 108.97 0.002069 -0.44 108.53 |
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99. A(C 2,C 3,H 47) 107.98 0.001188 -0.24 107.74 |
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100. A(C 4,C 3,H 47) 111.47 -0.001938 0.36 111.82 |
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101. A(C 2,C 3,H 46) 112.22 -0.000397 0.06 112.28 |
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102. A(H 46,C 3,H 47) 108.76 -0.000007 -0.01 108.75 |
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103. A(C 3,C 4,H 48) 96.39 -0.003963 1.12 97.51 |
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104. A(C 3,C 4,H 49) 123.49 0.005602 -1.26 122.22 |
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105. A(C 5,C 4,H 48) 104.67 0.002336 -0.31 104.36 |
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106. A(C 3,C 4,C 5) 105.10 -0.001036 0.19 105.30 |
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107. A(H 48,C 4,H 49) 93.78 -0.006414 1.58 95.36 |
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108. A(C 5,C 4,H 49) 125.47 -0.000262 -0.05 125.42 |
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109. A(C 4,C 5,C 6) 144.55 0.007038 -1.53 143.02 |
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110. A(C 4,C 5,C 32) 98.82 -0.002648 0.73 99.55 |
|
111. A(C 6,C 5,C 32) 103.86 -0.005985 1.30 105.16 |
|
112. A(C 7,C 6,C 35) 106.92 -0.002458 0.56 107.48 |
|
113. A(C 5,C 6,C 35) 113.05 -0.001518 0.35 113.40 |
|
114. A(C 5,C 6,C 7) 118.38 0.000382 0.15 118.53 |
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115. A(C 6,C 7,H 51) 111.41 -0.001041 0.33 111.74 |
|
116. A(C 8,C 7,H 50) 111.07 0.001515 -0.35 110.72 |
|
117. A(C 6,C 7,H 50) 111.36 0.000517 -0.15 111.21 |
|
118. A(C 6,C 7,C 8) 108.23 0.002864 -0.71 107.51 |
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119. A(H 50,C 7,H 51) 106.37 -0.000775 0.21 106.58 |
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120. A(C 8,C 7,H 51) 108.39 -0.003269 0.74 109.12 |
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121. A(C 7,C 8,C 9) 107.06 -0.001589 0.42 107.48 |
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122. A(C 9,C 8,H 52) 110.38 -0.000661 0.10 110.48 |
|
123. A(C 7,C 8,H 52) 111.36 0.001647 -0.33 111.03 |
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124. A(C 9,C 8,H 53) 109.63 0.000060 -0.00 109.63 |
|
125. A(H 52,C 8,H 53) 108.63 -0.000163 0.02 108.65 |
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126. A(C 7,C 8,H 53) 109.75 0.000696 -0.21 109.55 |
|
127. A(C 8,C 9,H 55) 114.37 0.000635 -0.16 114.20 |
|
128. A(C 10,C 9,H 55) 112.68 -0.001589 0.37 113.04 |
|
129. A(C 8,C 9,C 10) 109.71 -0.002422 0.62 110.34 |
|
130. A(C 10,C 9,H 54) 105.33 0.003953 -0.91 104.42 |
|
131. A(C 8,C 9,H 54) 107.72 0.001585 -0.36 107.36 |
|
132. A(H 54,C 9,H 55) 106.46 -0.001621 0.32 106.78 |
|
133. A(C 11,C 10,C 35) 112.57 0.000464 0.06 112.63 |
|
134. A(C 9,C 10,C 35) 114.01 -0.000226 0.23 114.24 |
|
135. A(C 9,C 10,C 11) 117.93 -0.004879 1.08 119.00 |
|
136. A(C 10,C 11,C 37) 116.00 -0.004846 1.03 117.03 |
|
137. A(C 12,C 11,C 37) 122.92 0.001838 -0.32 122.61 |
|
138. A(C 10,C 11,C 12) 116.57 0.000355 0.08 116.65 |
|
139. A(H 56,C 12,H 57) 104.81 -0.001019 0.22 105.03 |
|
140. A(C 13,C 12,H 57) 109.16 -0.001104 0.27 109.43 |
|
141. A(C 11,C 12,C 13) 115.70 -0.001553 0.25 115.95 |
|
142. A(C 11,C 12,H 57) 107.37 0.000314 0.02 107.39 |
|
143. A(C 13,C 12,H 56) 110.58 0.002066 -0.44 110.14 |
|
144. A(C 11,C 12,H 56) 108.62 0.001272 -0.31 108.32 |
|
145. A(C 12,C 13,C 14) 115.77 0.000828 -0.14 115.63 |
|
146. A(H 58,C 13,H 59) 106.51 0.000249 -0.04 106.47 |
|
147. A(C 12,C 13,H 59) 109.49 -0.000538 0.06 109.55 |
|
148. A(C 14,C 13,H 59) 108.85 0.001343 -0.30 108.55 |
|
149. A(C 14,C 13,H 58) 107.29 -0.000661 0.14 107.43 |
|
150. A(C 12,C 13,H 58) 108.53 -0.001275 0.30 108.82 |
|
151. A(C 13,C 14,C 15) 117.16 -0.000373 0.08 117.24 |
|
152. A(C 15,C 14,C 38) 119.63 0.000118 -0.03 119.60 |
|
153. A(C 13,C 14,C 38) 122.97 0.000131 -0.01 122.96 |
|
154. A(C 14,C 15,C 16) 120.60 -0.000599 0.11 120.72 |
|
155. A(C 16,C 15,H 60) 119.75 0.000150 -0.03 119.73 |
|
156. A(C 14,C 15,H 60) 119.63 0.000435 -0.08 119.55 |
|
157. A(C 15,C 16,H 61) 119.39 -0.000778 0.14 119.53 |
|
158. A(C 17,C 16,H 61) 119.80 0.000487 -0.10 119.70 |
|
159. A(C 15,C 16,C 17) 120.79 0.000256 -0.03 120.76 |
|
160. A(C 18,C 17,C 39) 122.03 -0.001455 0.27 122.30 |
|
161. A(C 16,C 17,C 39) 120.01 0.001055 -0.19 119.82 |
|
162. A(C 16,C 17,C 18) 117.94 0.000414 -0.08 117.86 |
|
163. A(C 19,C 18,H 62) 108.51 0.000210 -0.04 108.47 |
|
164. A(C 19,C 18,H 63) 110.30 -0.000353 0.06 110.36 |
|
165. A(H 62,C 18,H 63) 105.62 -0.000430 0.11 105.73 |
|
166. A(C 17,C 18,H 63) 108.85 0.000186 -0.05 108.81 |
|
167. A(C 17,C 18,H 62) 106.41 -0.000038 -0.00 106.41 |
|
168. A(C 17,C 18,C 19) 116.53 0.000357 -0.06 116.47 |
|
169. A(C 20,C 19,H 65) 107.06 0.000608 -0.13 106.93 |
|
170. A(C 20,C 19,H 64) 109.45 0.001076 -0.24 109.21 |
|
171. A(C 18,C 19,C 20) 116.57 0.000761 -0.14 116.43 |
|
172. A(C 18,C 19,H 64) 109.71 -0.001362 0.26 109.97 |
|
173. A(H 64,C 19,H 65) 106.07 0.000167 -0.01 106.05 |
|
174. A(C 18,C 19,H 65) 107.42 -0.001293 0.28 107.70 |
|
175. A(C 19,C 20,C 21) 118.20 0.001074 -0.21 117.99 |
|
176. A(C 21,C 20,C 40) 120.84 0.000304 -0.04 120.80 |
|
177. A(C 19,C 20,C 40) 120.96 -0.001357 0.25 121.21 |
|
178. A(C 20,C 21,C 22) 122.70 0.001424 -0.24 122.46 |
|
179. A(C 22,C 21,H 66) 118.26 -0.000164 0.02 118.29 |
|
180. A(C 20,C 21,H 66) 119.04 -0.001285 0.23 119.27 |
|
181. A(C 21,C 22,C 23) 124.01 0.004306 -0.81 123.20 |
|
182. A(C 23,C 22,C 42) 119.51 -0.002619 0.48 119.99 |
|
183. A(C 21,C 22,C 42) 116.47 -0.001670 0.33 116.81 |
|
184. A(C 22,C 23,C 24) 123.15 0.003986 -0.71 122.44 |
|
185. A(C 24,C 23,H 67) 118.35 -0.002592 0.47 118.83 |
|
186. A(C 22,C 23,H 67) 118.49 -0.001379 0.25 118.74 |
|
187. A(C 23,C 24,C 29) 117.01 -0.002008 0.40 117.41 |
|
188. A(C 23,C 24,C 25) 126.48 0.004700 -0.92 125.57 |
|
189. A(C 25,C 24,C 29) 116.50 -0.002680 0.51 117.01 |
|
190. A(C 24,C 25,C 26) 123.44 0.002456 -0.44 123.00 |
|
191. A(C 26,C 25,H 68) 118.12 -0.002765 0.50 118.62 |
|
192. A(C 24,C 25,H 68) 118.33 0.000352 -0.07 118.26 |
|
193. A(C 25,C 26,C 27) 120.16 0.000031 0.02 120.19 |
|
194. A(C 27,C 26,H 69) 119.81 -0.000204 0.03 119.84 |
|
195. A(C 25,C 26,H 69) 119.95 0.000104 -0.04 119.92 |
|
196. A(C 26,C 27,C 28) 116.11 -0.002710 0.52 116.63 |
|
197. A(C 0,C 27,C 28) 114.64 0.000338 0.00 114.64 |
|
198. A(C 0,C 27,C 26) 128.48 0.002448 -0.54 127.95 |
|
199. A(C 29,C 28,C 33) 120.83 -0.000009 0.01 120.84 |
|
200. A(C 27,C 28,C 33) 113.86 -0.002441 0.50 114.36 |
|
201. A(C 27,C 28,C 29) 125.30 0.002479 -0.51 124.78 |
|
202. A(C 28,C 29,C 30) 121.87 0.001766 -0.31 121.57 |
|
203. A(C 24,C 29,C 30) 120.20 -0.001905 0.33 120.53 |
|
204. A(C 24,C 29,C 28) 117.92 0.000178 -0.03 117.89 |
|
205. A(C 31,C 30,C 42) 118.89 -0.002325 0.45 119.34 |
|
206. A(C 29,C 30,C 42) 121.63 0.003312 -0.62 121.01 |
|
207. A(C 29,C 30,C 31) 119.34 -0.001203 0.25 119.59 |
|
208. A(C 32,C 31,C 34) 121.02 -0.001637 0.33 121.35 |
|
209. A(C 30,C 31,C 34) 120.99 0.002267 -0.45 120.54 |
|
210. A(C 30,C 31,C 32) 117.35 -0.000924 0.21 117.56 |
|
211. A(C 31,C 32,C 33) 125.84 0.002616 -0.57 125.27 |
|
212. A(C 5,C 32,C 33) 118.07 -0.004075 0.79 118.86 |
|
213. A(C 5,C 32,C 31) 110.87 0.002236 -0.44 110.43 |
|
214. A(C 28,C 33,C 32) 112.06 -0.002981 0.60 112.66 |
|
215. A(C 2,C 33,C 32) 116.05 0.003480 -0.71 115.34 |
|
216. A(C 2,C 33,C 28) 109.81 0.002226 -0.58 109.23 |
|
217. A(C 32,C 33,H 70) 104.54 -0.003661 0.87 105.42 |
|
218. A(C 28,C 33,H 70) 109.78 0.000502 -0.05 109.73 |
|
219. A(C 2,C 33,H 70) 104.03 0.000265 -0.05 103.97 |
|
220. A(C 35,C 34,C 36) 118.45 -0.000202 0.10 118.55 |
|
221. A(C 31,C 34,C 36) 118.67 0.000542 -0.07 118.60 |
|
222. A(C 31,C 34,C 35) 119.37 -0.001971 0.42 119.80 |
|
223. A(C 10,C 35,C 34) 116.48 -0.002973 0.66 117.14 |
|
224. A(C 6,C 35,C 34) 110.02 0.000564 -0.01 110.00 |
|
225. A(C 6,C 35,C 10) 119.80 -0.001147 0.35 120.14 |
|
226. A(C 37,C 36,C 41) 121.12 0.001948 -0.36 120.76 |
|
227. A(C 34,C 36,C 41) 119.49 -0.002821 0.50 119.99 |
|
228. A(C 34,C 36,C 37) 118.86 0.000539 -0.04 118.82 |
|
229. A(C 36,C 37,C 38) 118.83 -0.000664 0.12 118.95 |
|
230. A(C 11,C 37,C 38) 120.20 -0.000628 0.08 120.28 |
|
231. A(C 11,C 37,C 36) 119.47 0.000811 -0.07 119.40 |
|
232. A(C 37,C 38,C 39) 119.31 -0.000655 0.13 119.44 |
|
233. A(C 14,C 38,C 39) 119.76 0.000748 -0.13 119.63 |
|
234. A(C 14,C 38,C 37) 120.42 -0.000280 0.05 120.47 |
|
235. A(C 38,C 39,C 40) 120.57 0.000711 -0.12 120.45 |
|
236. A(C 17,C 39,C 40) 120.28 0.000874 -0.15 120.13 |
|
237. A(C 17,C 39,C 38) 118.79 -0.001703 0.30 119.09 |
|
238. A(C 39,C 40,C 41) 120.06 0.000516 -0.09 119.97 |
|
239. A(C 20,C 40,C 41) 118.73 -0.001166 0.22 118.96 |
|
240. A(C 20,C 40,C 39) 120.91 0.000531 -0.10 120.81 |
|
241. A(C 40,C 41,C 42) 119.66 0.000121 -0.01 119.65 |
|
242. A(C 36,C 41,C 42) 120.91 0.001713 -0.31 120.60 |
|
243. A(C 36,C 41,C 40) 119.30 -0.002011 0.37 119.67 |
|
244. A(C 30,C 42,C 41) 120.78 0.000470 -0.07 120.71 |
|
245. A(C 22,C 42,C 41) 120.93 0.000576 -0.14 120.79 |
|
246. A(C 22,C 42,C 30) 118.18 -0.001164 0.25 118.43 |
|
247. D(C 2,C 1,C 0,C 27) 12.86 0.003955 -1.06 11.80 |
|
248. D(H 44,C 1,C 0,C 27) -159.88 0.002155 -0.59 -160.47 |
|
249. D(H 44,C 1,C 0,H 43) 11.85 0.002093 -0.59 11.26 |
|
250. D(C 2,C 1,C 0,H 43) -175.41 0.003893 -1.06 -176.47 |
|
251. D(C 3,C 2,C 1,H 44) -36.53 -0.002376 0.68 -35.85 |
|
252. D(C 33,C 2,C 1,C 0) 30.33 -0.003652 1.03 31.36 |
|
253. D(C 33,C 2,C 1,H 44) -156.83 -0.001942 0.58 -156.25 |
|
254. D(H 45,C 2,C 1,H 44) 84.65 -0.002275 0.65 85.30 |
|
255. D(H 45,C 2,C 1,C 0) -88.19 -0.003986 1.11 -87.08 |
|
256. D(C 3,C 2,C 1,C 0) 150.63 -0.004087 1.13 151.76 |
|
257. D(H 46,C 3,C 2,C 33) -169.00 0.003065 -0.90 -169.90 |
|
258. D(C 4,C 3,C 2,C 33) -49.21 0.004736 -1.22 -50.43 |
|
259. D(C 4,C 3,C 2,C 1) -165.71 0.004986 -1.32 -167.02 |
|
260. D(H 47,C 3,C 2,C 33) 71.16 0.002535 -0.77 70.38 |
|
261. D(H 46,C 3,C 2,C 1) 74.51 0.003316 -1.00 73.51 |
|
262. D(H 47,C 3,C 2,H 45) -165.97 0.002493 -0.79 -166.76 |
|
263. D(C 4,C 3,C 2,H 45) 73.67 0.004694 -1.24 72.43 |
|
264. D(H 47,C 3,C 2,C 1) -45.34 0.002785 -0.87 -46.21 |
|
265. D(H 46,C 3,C 2,H 45) -46.12 0.003023 -0.92 -47.04 |
|
266. D(H 48,C 4,C 3,C 2) -31.81 -0.000302 -0.14 -31.95 |
|
267. D(C 5,C 4,C 3,C 2) 75.30 0.000700 -0.08 75.22 |
|
268. D(H 48,C 4,C 3,H 47) -149.94 -0.000036 -0.22 -150.16 |
|
269. D(H 49,C 4,C 3,C 2) -130.65 0.009024 -2.65 -133.30 |
|
270. D(H 49,C 4,C 3,H 46) -8.81 0.009157 -2.66 -11.48 |
|
271. D(H 49,C 4,C 3,H 47) 111.22 0.009289 -2.73 108.49 |
|
272. D(C 5,C 4,C 3,H 46) -162.86 0.000833 -0.09 -162.96 |
|
273. D(C 5,C 4,C 3,H 47) -42.83 0.000965 -0.16 -42.99 |
|
274. D(H 48,C 4,C 3,H 46) 90.03 -0.000168 -0.15 89.88 |
|
275. D(C 6,C 5,C 4,H 48) -104.64 -0.002027 0.47 -104.17 |
|
276. D(C 6,C 5,C 4,H 49) 1.04 -0.008687 2.27 3.30 |
|
277. D(C 6,C 5,C 4,C 3) 154.42 0.001838 -0.71 153.70 |
|
278. D(C 32,C 5,C 4,H 48) 24.86 -0.010760 2.79 27.65 |
|
279. D(C 32,C 5,C 4,H 49) 130.53 -0.017420 4.60 135.13 |
|
280. D(C 32,C 5,C 4,C 3) -76.09 -0.006896 1.62 -74.47 |
|
281. D(C 35,C 6,C 5,C 4) 54.53 -0.012572 3.31 57.84 |
|
282. D(C 35,C 6,C 5,C 32) -73.71 -0.004791 1.14 -72.58 |
|
283. D(C 7,C 6,C 5,C 4) -179.36 -0.017301 4.60 -174.76 |
|
284. D(C 7,C 6,C 5,C 32) 52.40 -0.009520 2.42 54.82 |
|
285. D(H 51,C 7,C 6,C 35) 60.28 -0.000582 0.03 60.31 |
|
286. D(H 50,C 7,C 6,C 5) 49.84 0.002229 -0.69 49.15 |
|
287. D(C 8,C 7,C 6,C 35) -58.79 0.002241 -0.63 -59.41 |
|
288. D(C 8,C 7,C 6,C 5) 172.20 0.006374 -1.75 170.45 |
|
289. D(H 51,C 7,C 6,C 5) -68.74 0.003551 -1.09 -69.83 |
|
290. D(H 50,C 7,C 6,C 35) 178.86 -0.001904 0.43 179.28 |
|
291. D(H 53,C 8,C 7,H 51) -172.67 0.000623 -0.18 -172.85 |
|
292. D(H 53,C 8,C 7,H 50) 70.82 0.002657 -0.68 70.14 |
|
293. D(H 52,C 8,C 7,H 51) 67.01 -0.000696 0.15 67.16 |
|
294. D(H 52,C 8,C 7,C 6) -172.03 -0.002181 0.57 -171.46 |
|
295. D(H 52,C 8,C 7,H 50) -49.50 0.001338 -0.35 -49.85 |
|
296. D(C 9,C 8,C 7,H 51) -53.74 0.000155 -0.05 -53.80 |
|
297. D(H 53,C 8,C 7,C 6) -51.71 -0.000862 0.24 -51.47 |
|
298. D(C 9,C 8,C 7,H 50) -170.25 0.002189 -0.55 -170.80 |
|
299. D(C 9,C 8,C 7,C 6) 67.22 -0.001329 0.37 67.59 |
|
300. D(H 55,C 9,C 8,H 53) -68.97 0.000551 -0.09 -69.06 |
|
301. D(H 55,C 9,C 8,C 7) 172.03 0.000605 -0.08 171.95 |
|
302. D(H 55,C 9,C 8,H 52) 50.66 -0.000023 0.00 50.66 |
|
303. D(H 54,C 9,C 8,H 52) -67.46 0.000539 -0.06 -67.51 |
|
304. D(H 54,C 9,C 8,H 53) 172.91 0.001114 -0.14 172.77 |
|
305. D(C 10,C 9,C 8,H 53) 58.75 -0.003158 0.79 59.54 |
|
306. D(H 54,C 9,C 8,C 7) 53.91 0.001168 -0.14 53.77 |
|
307. D(C 10,C 9,C 8,H 52) 178.38 -0.003732 0.87 179.26 |
|
308. D(C 10,C 9,C 8,C 7) -60.25 -0.003104 0.79 -59.46 |
|
309. D(C 11,C 10,C 9,C 8) -176.06 0.004299 -1.02 -177.09 |
|
310. D(C 11,C 10,C 9,H 54) 68.25 0.001515 -0.44 67.80 |
|
311. D(C 35,C 10,C 9,H 55) 177.23 0.007132 -2.00 175.23 |
|
312. D(C 35,C 10,C 9,C 8) 48.57 0.009530 -2.54 46.03 |
|
313. D(C 11,C 10,C 9,H 55) -47.40 0.001902 -0.48 -47.88 |
|
314. D(C 35,C 10,C 9,H 54) -67.12 0.006746 -1.96 -69.08 |
|
315. D(C 37,C 11,C 10,C 35) 46.21 0.008213 -2.17 44.04 |
|
316. D(C 37,C 11,C 10,C 9) -89.77 0.013618 -3.73 -93.50 |
|
317. D(C 12,C 11,C 10,C 35) -156.86 0.002234 -0.53 -157.38 |
|
318. D(C 12,C 11,C 10,C 9) 67.17 0.007639 -2.09 65.08 |
|
319. D(H 57,C 12,C 11,C 37) 138.35 -0.003959 1.03 139.39 |
|
320. D(H 57,C 12,C 11,C 10) -16.85 0.004172 -1.17 -18.01 |
|
321. D(H 56,C 12,C 11,C 37) -108.81 -0.004373 1.15 -107.66 |
|
322. D(H 56,C 12,C 11,C 10) 95.99 0.003758 -1.05 94.94 |
|
323. D(C 13,C 12,C 11,C 37) 16.20 -0.001723 0.50 16.70 |
|
324. D(C 13,C 12,C 11,C 10) -139.00 0.006408 -1.70 -140.70 |
|
325. D(H 59,C 13,C 12,H 56) -14.84 0.001458 -0.44 -15.28 |
|
326. D(H 58,C 13,C 12,H 57) -15.92 0.001450 -0.41 -16.32 |
|
327. D(H 58,C 13,C 12,H 56) -130.72 0.002163 -0.59 -131.31 |
|
328. D(H 58,C 13,C 12,C 11) 105.28 -0.000075 0.00 105.28 |
|
329. D(H 59,C 13,C 12,C 11) -138.84 -0.000780 0.15 -138.69 |
|
330. D(C 14,C 13,C 12,H 57) -136.57 0.002719 -0.72 -137.29 |
|
331. D(C 14,C 13,C 12,H 56) 108.63 0.003432 -0.90 107.72 |
|
332. D(H 59,C 13,C 12,H 57) 99.96 0.000745 -0.26 99.71 |
|
333. D(C 14,C 13,C 12,C 11) -15.38 0.001194 -0.31 -15.69 |
|
334. D(C 38,C 14,C 13,H 58) -112.45 0.001983 -0.50 -112.94 |
|
335. D(C 38,C 14,C 13,H 59) 132.67 0.001362 -0.38 132.29 |
|
336. D(C 15,C 14,C 13,H 58) 61.88 0.000532 -0.11 61.78 |
|
337. D(C 15,C 14,C 13,H 59) -53.00 -0.000088 0.02 -52.98 |
|
338. D(C 38,C 14,C 13,C 12) 8.87 0.000383 -0.10 8.77 |
|
339. D(C 15,C 14,C 13,C 12) -176.80 -0.001068 0.29 -176.51 |
|
340. D(H 60,C 15,C 14,C 38) 176.95 -0.000710 0.20 177.14 |
|
341. D(H 60,C 15,C 14,C 13) 2.42 0.000688 -0.18 2.24 |
|
342. D(C 16,C 15,C 14,C 38) -1.91 0.000131 -0.03 -1.94 |
|
343. D(C 16,C 15,C 14,C 13) -176.44 0.001529 -0.41 -176.85 |
|
344. D(H 61,C 16,C 15,C 14) -177.87 -0.000396 0.10 -177.77 |
|
345. D(C 17,C 16,C 15,H 60) -174.91 0.001710 -0.45 -175.37 |
|
346. D(C 17,C 16,C 15,C 14) 3.94 0.000872 -0.23 3.72 |
|
347. D(H 61,C 16,C 15,H 60) 3.27 0.000443 -0.12 3.15 |
|
348. D(C 39,C 17,C 16,H 61) -178.38 0.000495 -0.13 -178.51 |
|
349. D(C 39,C 17,C 16,C 15) -0.20 -0.000801 0.21 0.01 |
|
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000022 0.01 3.24 |
|
351. D(C 18,C 17,C 16,C 15) -178.58 -0.001318 0.34 -178.24 |
|
352. D(H 63,C 18,C 17,C 39) 137.02 0.000912 -0.27 136.76 |
|
353. D(H 62,C 18,C 17,C 39) -109.57 0.000483 -0.16 -109.74 |
|
354. D(H 62,C 18,C 17,C 16) 68.78 0.001055 -0.31 68.47 |
|
355. D(H 63,C 18,C 17,C 16) -44.63 0.001484 -0.41 -45.04 |
|
356. D(C 19,C 18,C 17,C 39) 11.56 0.000956 -0.26 11.30 |
|
357. D(C 19,C 18,C 17,C 16) -170.09 0.001528 -0.40 -170.49 |
|
358. D(H 65,C 19,C 18,H 63) 117.77 -0.000981 0.23 118.00 |
|
359. D(H 65,C 19,C 18,C 17) -117.50 -0.000746 0.17 -117.33 |
|
360. D(H 64,C 19,C 18,H 63) 2.90 0.000218 -0.03 2.87 |
|
361. D(H 64,C 19,C 18,H 62) -112.36 0.000806 -0.17 -112.53 |
|
362. D(H 64,C 19,C 18,C 17) 127.63 0.000453 -0.09 127.54 |
|
363. D(C 20,C 19,C 18,H 63) -122.18 -0.000680 0.18 -122.00 |
|
364. D(H 65,C 19,C 18,H 62) 2.51 -0.000393 0.09 2.60 |
|
365. D(C 20,C 19,C 18,H 62) 122.56 -0.000092 0.04 122.61 |
|
366. D(C 20,C 19,C 18,C 17) 2.56 -0.000445 0.12 2.67 |
|
367. D(C 40,C 20,C 19,H 65) 105.52 -0.001048 0.27 105.79 |
|
368. D(C 40,C 20,C 19,H 64) -139.93 0.000006 0.06 -139.87 |
|
369. D(C 40,C 20,C 19,C 18) -14.72 -0.000330 0.10 -14.62 |
|
370. D(C 21,C 20,C 19,H 65) -73.46 -0.002382 0.61 -72.85 |
|
371. D(C 21,C 20,C 19,H 64) 41.09 -0.001328 0.41 41.49 |
|
372. D(C 21,C 20,C 19,C 18) 166.29 -0.001664 0.44 166.74 |
|
373. D(C 22,C 21,C 20,C 19) 179.67 0.003082 -0.83 178.84 |
|
374. D(H 66,C 21,C 20,C 40) 180.00 -0.000669 0.16 180.15 |
|
375. D(H 66,C 21,C 20,C 19) -1.02 0.000645 -0.19 -1.21 |
|
376. D(C 22,C 21,C 20,C 40) 0.68 0.001767 -0.49 0.19 |
|
377. D(C 42,C 22,C 21,H 66) 173.60 -0.000626 0.19 173.79 |
|
378. D(C 42,C 22,C 21,C 20) -7.07 -0.003052 0.83 -6.25 |
|
379. D(C 23,C 22,C 21,H 66) -5.53 -0.001900 0.52 -5.01 |
|
380. D(C 23,C 22,C 21,C 20) 173.79 -0.004326 1.16 174.95 |
|
381. D(H 67,C 23,C 22,C 42) -176.76 -0.000331 0.05 -176.71 |
|
382. D(H 67,C 23,C 22,C 21) 2.36 0.000991 -0.29 2.06 |
|
383. D(C 24,C 23,C 22,C 42) 2.84 0.002310 -0.66 2.18 |
|
384. D(C 24,C 23,C 22,C 21) -178.05 0.003631 -1.01 -179.05 |
|
385. D(C 29,C 24,C 23,H 67) 173.46 -0.001398 0.38 173.84 |
|
386. D(C 29,C 24,C 23,C 22) -6.14 -0.004040 1.08 -5.05 |
|
387. D(C 25,C 24,C 23,H 67) -5.67 -0.002316 0.64 -5.03 |
|
388. D(C 25,C 24,C 23,C 22) 174.73 -0.004957 1.35 176.08 |
|
389. D(H 68,C 25,C 24,C 29) -178.00 0.001268 -0.37 -178.36 |
|
390. D(H 68,C 25,C 24,C 23) 1.14 0.002187 -0.63 0.51 |
|
391. D(C 26,C 25,C 24,C 29) -1.83 0.001918 -0.54 -2.37 |
|
392. D(C 26,C 25,C 24,C 23) 177.30 0.002836 -0.80 176.50 |
|
393. D(H 69,C 26,C 25,H 68) -5.69 -0.001373 0.40 -5.29 |
|
394. D(H 69,C 26,C 25,C 24) 178.14 -0.002132 0.59 178.73 |
|
395. D(C 27,C 26,C 25,H 68) 171.14 -0.002818 0.75 171.89 |
|
396. D(C 27,C 26,C 25,C 24) -5.03 -0.003577 0.94 -4.10 |
|
397. D(C 28,C 27,C 26,H 69) -174.80 0.000330 -0.08 -174.89 |
|
398. D(C 28,C 27,C 26,C 25) 8.36 0.001763 -0.42 7.94 |
|
399. D(C 0,C 27,C 26,H 69) 15.87 -0.000151 0.03 15.90 |
|
400. D(C 0,C 27,C 26,C 25) -160.96 0.001282 -0.31 -161.28 |
|
401. D(C 28,C 27,C 0,H 43) 164.10 -0.001734 0.45 164.56 |
|
402. D(C 28,C 27,C 0,C 1) -24.02 -0.001829 0.45 -23.57 |
|
403. D(C 26,C 27,C 0,H 43) -26.44 -0.001535 0.39 -26.05 |
|
404. D(C 26,C 27,C 0,C 1) 145.43 -0.001630 0.39 145.82 |
|
405. D(C 33,C 28,C 27,C 26) 175.73 -0.000458 0.17 175.90 |
|
406. D(C 33,C 28,C 27,C 0) -13.45 0.000244 0.00 -13.44 |
|
407. D(C 29,C 28,C 27,C 26) -5.36 0.001269 -0.36 -5.71 |
|
408. D(C 29,C 28,C 27,C 0) 165.47 0.001971 -0.52 164.95 |
|
409. D(C 30,C 29,C 28,C 33) -1.22 -0.002987 0.73 -0.49 |
|
410. D(C 30,C 29,C 28,C 27) 179.94 -0.004805 1.29 181.23 |
|
411. D(C 24,C 29,C 28,C 33) 177.53 -0.000937 0.16 177.69 |
|
412. D(C 24,C 29,C 28,C 27) -1.31 -0.002755 0.72 -0.59 |
|
413. D(C 30,C 29,C 24,C 25) -176.34 0.003187 -0.79 -177.13 |
|
414. D(C 30,C 29,C 24,C 23) 4.44 0.002297 -0.56 3.88 |
|
415. D(C 28,C 29,C 24,C 25) 4.88 0.001126 -0.24 4.64 |
|
416. D(C 28,C 29,C 24,C 23) -174.33 0.000236 -0.01 -174.34 |
|
417. D(C 42,C 30,C 29,C 28) 179.19 0.002910 -0.86 178.33 |
|
418. D(C 42,C 30,C 29,C 24) 0.46 0.000788 -0.27 0.19 |
|
419. D(C 31,C 30,C 29,C 28) -5.09 -0.000604 0.11 -4.98 |
|
420. D(C 31,C 30,C 29,C 24) 176.19 -0.002726 0.69 176.88 |
|
421. D(C 34,C 31,C 30,C 42) 3.56 0.001406 -0.37 3.19 |
|
422. D(C 34,C 31,C 30,C 29) -172.29 0.004581 -1.20 -173.48 |
|
423. D(C 32,C 31,C 30,C 42) 174.43 -0.000811 0.30 174.72 |
|
424. D(C 32,C 31,C 30,C 29) -1.42 0.002364 -0.53 -1.95 |
|
425. D(C 33,C 32,C 31,C 34) -173.93 -0.001879 0.59 -173.34 |
|
426. D(C 33,C 32,C 31,C 30) 15.20 -0.000039 0.01 15.21 |
|
427. D(C 5,C 32,C 31,C 34) -20.22 -0.001148 0.24 -19.98 |
|
428. D(C 5,C 32,C 31,C 30) 168.92 0.000693 -0.34 168.58 |
|
429. D(C 33,C 32,C 5,C 6) -144.02 0.006850 -1.58 -145.60 |
|
430. D(C 33,C 32,C 5,C 4) 63.43 0.004687 -1.15 62.27 |
|
431. D(C 31,C 32,C 5,C 6) 59.99 0.004381 -0.93 59.05 |
|
432. D(C 31,C 32,C 5,C 4) -92.56 0.002218 -0.51 -93.07 |
|
433. D(H 70,C 33,C 32,C 5) 68.78 -0.002146 0.63 69.41 |
|
434. D(C 28,C 33,C 32,C 31) -20.35 -0.002917 0.69 -19.66 |
|
435. D(C 28,C 33,C 32,C 5) -172.39 -0.005309 1.36 -171.03 |
|
436. D(C 2,C 33,C 32,C 5) -45.15 -0.001833 0.46 -44.69 |
|
437. D(H 70,C 33,C 28,C 29) 128.24 -0.001953 0.43 128.67 |
|
438. D(H 70,C 33,C 28,C 27) -52.80 -0.000279 -0.05 -52.85 |
|
439. D(C 32,C 33,C 28,C 29) 12.54 0.004014 -0.94 11.60 |
|
440. D(C 32,C 33,C 28,C 27) -168.50 0.005688 -1.42 -169.91 |
|
441. D(C 2,C 33,C 28,C 29) -117.98 -0.000130 0.01 -117.96 |
|
442. D(C 2,C 33,C 28,C 27) 60.99 0.001544 -0.47 60.52 |
|
443. D(H 70,C 33,C 2,H 45) 163.20 0.000769 -0.16 163.03 |
|
444. D(H 70,C 33,C 2,C 3) -79.18 -0.000311 0.10 -79.08 |
|
445. D(H 70,C 33,C 2,C 1) 52.00 0.001400 -0.35 51.65 |
|
446. D(C 32,C 33,C 2,H 45) -82.58 -0.001799 0.53 -82.05 |
|
447. D(C 32,C 33,C 2,C 3) 35.03 -0.002878 0.80 35.83 |
|
448. D(C 2,C 33,C 32,C 31) 106.89 0.000559 -0.21 106.68 |
|
449. D(C 32,C 33,C 2,C 1) 166.22 -0.001167 0.34 166.56 |
|
450. D(C 28,C 33,C 2,H 45) 45.77 -0.000999 0.20 45.96 |
|
451. D(C 28,C 33,C 2,C 3) 163.38 -0.002079 0.47 163.85 |
|
452. D(H 70,C 33,C 32,C 31) -139.19 0.000247 -0.03 -139.22 |
|
453. D(C 28,C 33,C 2,C 1) -65.43 -0.000368 0.01 -65.42 |
|
454. D(C 36,C 34,C 31,C 32) -169.96 0.001892 -0.58 -170.55 |
|
455. D(C 36,C 34,C 31,C 30) 0.57 -0.000322 0.09 0.66 |
|
456. D(C 35,C 34,C 31,C 32) -11.39 -0.002931 0.67 -10.71 |
|
457. D(C 35,C 34,C 31,C 30) 159.15 -0.005146 1.34 160.49 |
|
458. D(C 10,C 35,C 34,C 31) -139.09 0.006065 -1.55 -140.63 |
|
459. D(C 6,C 35,C 34,C 36) 160.10 -0.003264 0.92 161.02 |
|
460. D(C 6,C 35,C 34,C 31) 1.48 0.001389 -0.27 1.20 |
|
461. D(C 34,C 35,C 10,C 11) -46.29 -0.007200 1.86 -44.43 |
|
462. D(C 34,C 35,C 10,C 9) 91.47 -0.014534 3.83 95.30 |
|
463. D(C 6,C 35,C 10,C 11) 177.16 -0.002630 0.60 177.76 |
|
464. D(C 6,C 35,C 10,C 9) -45.07 -0.009964 2.57 -42.51 |
|
465. D(C 34,C 35,C 6,C 7) -89.77 0.007143 -1.89 -91.66 |
|
466. D(C 34,C 35,C 6,C 5) 42.24 0.004372 -0.96 41.28 |
|
467. D(C 10,C 35,C 6,C 7) 49.29 0.001496 -0.42 48.87 |
|
468. D(C 10,C 35,C 34,C 36) 19.54 0.001413 -0.36 19.18 |
|
469. D(C 10,C 35,C 6,C 5) -178.70 -0.001275 0.50 -178.19 |
|
470. D(C 41,C 36,C 34,C 35) -163.54 0.004257 -1.09 -164.63 |
|
471. D(C 41,C 36,C 34,C 31) -4.76 -0.000905 0.23 -4.53 |
|
472. D(C 37,C 36,C 34,C 35) 8.25 0.001819 -0.43 7.82 |
|
473. D(C 37,C 36,C 34,C 31) 167.02 -0.003343 0.89 167.92 |
|
474. D(C 38,C 37,C 36,C 34) -174.25 0.002180 -0.60 -174.85 |
|
475. D(C 11,C 37,C 36,C 41) 163.45 -0.002991 0.76 164.21 |
|
476. D(C 11,C 37,C 36,C 34) -8.20 -0.000104 -0.01 -8.21 |
|
477. D(C 38,C 37,C 11,C 12) -8.88 0.000761 -0.26 -9.15 |
|
478. D(C 38,C 37,C 11,C 10) 146.45 -0.006155 1.69 148.13 |
|
479. D(C 36,C 37,C 11,C 12) -174.74 0.003079 -0.86 -175.60 |
|
480. D(C 38,C 37,C 36,C 41) -2.60 -0.000706 0.17 -2.43 |
|
481. D(C 36,C 37,C 11,C 10) -19.41 -0.003837 1.09 -18.32 |
|
482. D(C 39,C 38,C 37,C 36) -4.97 -0.000210 0.08 -4.89 |
|
483. D(C 39,C 38,C 37,C 11) -170.92 0.001886 -0.49 -171.41 |
|
484. D(C 14,C 38,C 37,C 36) 166.82 -0.001650 0.45 167.28 |
|
485. D(C 14,C 38,C 37,C 11) 0.88 0.000446 -0.12 0.76 |
|
486. D(C 39,C 38,C 14,C 15) -3.73 -0.001178 0.31 -3.43 |
|
487. D(C 39,C 38,C 14,C 13) 170.46 -0.002689 0.71 171.18 |
|
488. D(C 37,C 38,C 14,C 15) -175.49 0.000384 -0.10 -175.59 |
|
489. D(C 37,C 38,C 14,C 13) -1.29 -0.001128 0.31 -0.98 |
|
490. D(C 40,C 39,C 38,C 14) -165.81 0.002178 -0.57 -166.38 |
|
491. D(C 17,C 39,C 38,C 37) 179.17 -0.000409 0.09 179.27 |
|
492. D(C 17,C 39,C 38,C 14) 7.33 0.001105 -0.30 7.03 |
|
493. D(C 40,C 39,C 17,C 18) -13.89 -0.000636 0.18 -13.72 |
|
494. D(C 40,C 39,C 17,C 16) 167.79 -0.001208 0.32 168.11 |
|
495. D(C 38,C 39,C 17,C 18) 172.94 0.000445 -0.10 172.85 |
|
496. D(C 40,C 39,C 38,C 37) 6.03 0.000663 -0.18 5.86 |
|
497. D(C 38,C 39,C 17,C 16) -5.37 -0.000128 0.04 -5.33 |
|
498. D(C 41,C 40,C 20,C 21) 6.08 0.000934 -0.24 5.84 |
|
499. D(C 41,C 40,C 20,C 19) -172.87 -0.000442 0.11 -172.77 |
|
500. D(C 39,C 40,C 20,C 21) -167.61 0.002140 -0.55 -168.17 |
|
501. D(C 39,C 40,C 20,C 19) 13.43 0.000764 -0.21 13.23 |
|
502. D(C 41,C 40,C 39,C 38) 0.58 -0.000181 0.04 0.62 |
|
503. D(C 41,C 40,C 39,C 17) -172.45 0.001084 -0.27 -172.73 |
|
504. D(C 20,C 40,C 39,C 38) 174.20 -0.001508 0.38 174.57 |
|
505. D(C 20,C 40,C 39,C 17) 1.16 -0.000243 0.07 1.22 |
|
506. D(C 42,C 41,C 40,C 39) 167.73 -0.003198 0.86 168.59 |
|
507. D(C 42,C 41,C 40,C 20) -6.02 -0.002005 0.55 -5.47 |
|
508. D(C 36,C 41,C 40,C 39) -8.13 -0.000489 0.16 -7.98 |
|
509. D(C 36,C 41,C 40,C 20) 178.12 0.000704 -0.15 177.96 |
|
510. D(C 42,C 41,C 36,C 37) -166.59 0.003835 -1.00 -167.59 |
|
511. D(C 42,C 41,C 36,C 34) 5.01 0.001210 -0.29 4.72 |
|
512. D(C 40,C 41,C 36,C 37) 9.22 0.001022 -0.28 8.94 |
|
513. D(C 40,C 41,C 36,C 34) -179.19 -0.001603 0.44 -178.75 |
|
514. D(C 30,C 42,C 41,C 36) -0.81 -0.000195 0.01 -0.80 |
|
515. D(C 22,C 42,C 41,C 40) -0.52 0.000620 -0.18 -0.70 |
|
516. D(C 22,C 42,C 41,C 36) 175.27 -0.002292 0.59 175.86 |
|
517. D(C 41,C 42,C 30,C 31) -3.41 -0.001116 0.31 -3.10 |
|
518. D(C 41,C 42,C 30,C 29) 172.33 -0.004569 1.26 173.59 |
|
519. D(C 22,C 42,C 30,C 31) -179.60 0.000860 -0.23 -179.83 |
|
520. D(C 22,C 42,C 30,C 29) -3.86 -0.002593 0.72 -3.14 |
|
521. D(C 41,C 42,C 22,C 23) -173.89 0.003087 -0.79 -174.68 |
|
522. D(C 41,C 42,C 22,C 21) 6.93 0.001810 -0.48 6.45 |
|
523. D(C 30,C 42,C 22,C 23) 2.29 0.001104 -0.25 2.04 |
|
524. D(C 30,C 42,C 41,C 40) -176.60 0.002716 -0.75 -177.35 |
|
525. D(C 30,C 42,C 22,C 21) -176.89 -0.000173 0.06 -176.83 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 9 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.064308 -2.779186 3.772733 |
|
C 5.788926 -1.547401 3.307102 |
|
C 6.881214 -0.496886 3.178668 |
|
C 6.849241 0.652657 2.130498 |
|
C 8.275898 1.304146 2.092615 |
|
C 9.130620 0.335624 1.348329 |
|
C 10.274252 0.240747 0.558654 |
|
C 10.626611 -1.114634 -0.058975 |
|
C 11.773564 -0.882885 -1.056390 |
|
C 13.004788 -0.486974 -0.253260 |
|
C 12.731826 0.763173 0.537071 |
|
C 13.786714 1.340894 1.314239 |
|
C 14.961527 1.877170 0.556518 |
|
C 16.335909 1.628222 1.185654 |
|
C 16.324247 1.216157 2.630785 |
|
C 17.547460 1.055126 3.252259 |
|
C 17.622378 0.614434 4.563781 |
|
C 16.483553 0.254306 5.252747 |
|
C 16.635625 -0.175563 6.683793 |
|
C 15.394853 -0.781171 7.351213 |
|
C 14.179719 -0.936809 6.485329 |
|
C 13.158989 -1.712584 6.949039 |
|
C 11.961108 -1.904835 6.221855 |
|
C 10.952962 -2.772531 6.630077 |
|
C 9.784723 -2.965410 5.888568 |
|
C 8.753946 -3.887861 6.198583 |
|
C 7.596655 -3.985830 5.471369 |
|
C 7.347095 -3.088432 4.408574 |
|
C 8.382786 -2.249771 4.051614 |
|
C 9.598895 -2.150850 4.732005 |
|
C 10.606927 -1.247759 4.319701 |
|
C 10.426774 -0.483986 3.110657 |
|
C 9.289719 -0.703709 2.389032 |
|
C 8.101370 -1.400476 2.876017 |
|
C 11.507417 0.346240 2.589338 |
|
C 11.490835 0.755169 1.226189 |
|
C 12.734935 0.373197 3.286978 |
|
C 13.866885 0.962058 2.659259 |
|
C 15.148699 0.891433 3.321471 |
|
C 15.231368 0.333283 4.621936 |
|
C 14.078538 -0.272582 5.229046 |
|
C 12.867465 -0.325725 4.530248 |
|
C 11.801574 -1.134958 5.026018 |
|
H 5.286449 -3.529850 3.803073 |
|
H 4.764491 -1.249683 3.135564 |
|
H 6.917657 -0.008636 4.165822 |
|
H 6.123220 1.424145 2.384567 |
|
H 6.575659 0.216816 1.167623 |
|
H 8.538892 1.139383 3.158786 |
|
H 8.421500 2.384689 2.116191 |
|
H 9.762379 -1.557327 -0.559324 |
|
H 10.951312 -1.834994 0.700096 |
|
H 11.972149 -1.782711 -1.641405 |
|
H 11.505678 -0.075178 -1.739019 |
|
H 13.163709 -1.261708 0.506994 |
|
H 13.922982 -0.429447 -0.841338 |
|
H 14.808272 2.950048 0.398278 |
|
H 14.933936 1.435592 -0.444789 |
|
H 16.844297 0.837594 0.622932 |
|
H 16.951900 2.525275 1.085027 |
|
H 18.455355 1.261535 2.703600 |
|
H 18.587633 0.529913 5.043139 |
|
H 16.930951 0.717873 7.245670 |
|
H 17.481254 -0.864655 6.756824 |
|
H 15.644854 -1.746607 7.796766 |
|
H 15.111646 -0.127087 8.184308 |
|
H 13.261399 -2.204122 7.908168 |
|
H 11.071439 -3.304996 7.565930 |
|
H 8.861394 -4.497073 7.086589 |
|
H 6.851938 -4.722202 5.739730 |
|
H 7.763446 -2.031326 2.032656 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.459881 -5.251901 7.129433 |
|
1 C 6.0000 0 12.011 10.939484 -2.924164 6.249518 |
|
2 C 6.0000 0 12.011 13.003610 -0.938978 6.006812 |
|
3 C 6.0000 0 12.011 12.943189 1.233344 4.026058 |
|
4 C 6.0000 0 12.011 15.639181 2.464479 3.954469 |
|
5 C 6.0000 0 12.011 17.254371 0.634238 2.547973 |
|
6 C 6.0000 0 12.011 19.415523 0.454945 1.055702 |
|
7 C 6.0000 0 12.011 20.081384 -2.106353 -0.111446 |
|
8 C 6.0000 0 12.011 22.248812 -1.668412 -1.996287 |
|
9 C 6.0000 0 12.011 24.575488 -0.920248 -0.478593 |
|
10 C 6.0000 0 12.011 24.059665 1.442189 1.014918 |
|
11 C 6.0000 0 12.011 26.053114 2.533922 2.483552 |
|
12 C 6.0000 0 12.011 28.273188 3.547338 1.051666 |
|
13 C 6.0000 0 12.011 30.870394 3.076894 2.240562 |
|
14 C 6.0000 0 12.011 30.848356 2.298205 4.971464 |
|
15 C 6.0000 0 12.011 33.159894 1.993899 6.145879 |
|
16 C 6.0000 0 12.011 33.301468 1.161113 8.624296 |
|
17 C 6.0000 0 12.011 31.149400 0.480569 9.926253 |
|
18 C 6.0000 0 12.011 31.436775 -0.331766 12.630538 |
|
19 C 6.0000 0 12.011 29.092057 -1.476198 13.891780 |
|
20 C 6.0000 0 12.011 26.795786 -1.770313 12.255495 |
|
21 C 6.0000 0 12.011 24.866886 -3.236314 13.131780 |
|
22 C 6.0000 0 12.011 22.603218 -3.599617 11.757603 |
|
23 C 6.0000 0 12.011 20.698099 -5.239325 12.529029 |
|
24 C 6.0000 0 12.011 18.490447 -5.603813 11.127782 |
|
25 C 6.0000 0 12.011 16.542561 -7.346993 11.713624 |
|
26 C 6.0000 0 12.011 14.355597 -7.532127 10.339389 |
|
27 C 6.0000 0 12.011 13.883998 -5.836290 8.330998 |
|
28 C 6.0000 0 12.011 15.841170 -4.251451 7.656442 |
|
29 C 6.0000 0 12.011 18.139283 -4.064518 8.942194 |
|
30 C 6.0000 0 12.011 20.044188 -2.357923 8.163051 |
|
31 C 6.0000 0 12.011 19.703747 -0.914601 5.878290 |
|
32 C 6.0000 0 12.011 17.555025 -1.329817 4.514617 |
|
33 C 6.0000 0 12.011 15.309371 -2.646516 5.434885 |
|
34 C 6.0000 0 12.011 21.745867 0.654299 4.893139 |
|
35 C 6.0000 0 12.011 21.714531 1.427062 2.317161 |
|
36 C 6.0000 0 12.011 24.065540 0.705239 6.211488 |
|
37 C 6.0000 0 12.011 26.204615 1.818025 5.025271 |
|
38 C 6.0000 0 12.011 28.626893 1.684565 6.276671 |
|
39 C 6.0000 0 12.011 28.783114 0.629813 8.734194 |
|
40 C 6.0000 0 12.011 26.604581 -0.515106 9.881465 |
|
41 C 6.0000 0 12.011 24.315986 -0.615530 8.560927 |
|
42 C 6.0000 0 12.011 22.301743 -2.144759 9.497798 |
|
43 H 1.0000 0 1.008 9.989940 -6.670450 7.186767 |
|
44 H 1.0000 0 1.008 9.003583 -2.361559 5.925358 |
|
45 H 1.0000 0 1.008 13.072477 -0.016320 7.872263 |
|
46 H 1.0000 0 1.008 11.571209 2.691244 4.506179 |
|
47 H 1.0000 0 1.008 12.426195 0.409722 2.206487 |
|
48 H 1.0000 0 1.008 16.136167 2.153122 5.969241 |
|
49 H 1.0000 0 1.008 15.914329 4.506409 3.999021 |
|
50 H 1.0000 0 1.008 18.448222 -2.942921 -1.056969 |
|
51 H 1.0000 0 1.008 20.694980 -3.467637 1.322989 |
|
52 H 1.0000 0 1.008 22.624083 -3.368835 -3.101805 |
|
53 H 1.0000 0 1.008 21.742580 -0.142065 -3.286269 |
|
54 H 1.0000 0 1.008 24.875806 -2.384283 0.958081 |
|
55 H 1.0000 0 1.008 26.310623 -0.811537 -1.589899 |
|
56 H 1.0000 0 1.008 27.983579 5.574782 0.752637 |
|
57 H 1.0000 0 1.008 28.221050 2.712876 -0.840529 |
|
58 H 1.0000 0 1.008 31.831109 1.582824 1.177170 |
|
59 H 1.0000 0 1.008 32.034449 4.772078 2.050403 |
|
60 H 1.0000 0 1.008 34.875567 2.383956 5.109063 |
|
61 H 1.0000 0 1.008 35.125536 1.001390 9.530152 |
|
62 H 1.0000 0 1.008 31.994860 1.356583 13.692332 |
|
63 H 1.0000 0 1.008 33.034782 -1.633962 12.768546 |
|
64 H 1.0000 0 1.008 29.564489 -3.300608 14.733752 |
|
65 H 1.0000 0 1.008 28.556872 -0.240159 15.466100 |
|
66 H 1.0000 0 1.008 25.060413 -4.165186 14.944272 |
|
67 H 1.0000 0 1.008 20.921987 -6.245537 14.297536 |
|
68 H 1.0000 0 1.008 16.745607 -8.498236 13.391712 |
|
69 H 1.0000 0 1.008 12.948287 -8.923668 10.846517 |
|
70 H 1.0000 0 1.008 14.670787 -3.838649 3.841162 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:15.149 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.03359544428612 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.1642146 -0.108164E+03 0.193E-01 0.69 0.0 T |
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2 -108.1640665 0.148090E-03 0.124E-01 0.67 1.0 T |
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3 -108.1621196 0.194685E-02 0.186E-01 0.69 1.0 T |
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4 -108.1637165 -0.159688E-02 0.814E-02 0.68 1.0 T |
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5 -108.1642959 -0.579448E-03 0.132E-02 0.68 1.0 T |
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6 -108.1643106 -0.146172E-04 0.370E-03 0.68 3.2 T |
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7 -108.1643111 -0.530649E-06 0.196E-03 0.68 6.0 T |
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8 -108.1643112 -0.896404E-07 0.759E-04 0.68 15.6 T |
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9 -108.1643112 -0.352283E-07 0.288E-04 0.68 41.2 T |
|
|
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*** convergence criteria satisfied after 9 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6575766 -17.8936 |
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... ... ... ... |
|
94 2.0000 -0.3847610 -10.4699 |
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95 2.0000 -0.3826947 -10.4137 |
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96 2.0000 -0.3651981 -9.9375 |
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97 2.0000 -0.3596530 -9.7867 |
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98 2.0000 -0.3478142 -9.4645 |
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99 2.0000 -0.3287875 -8.9468 |
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100 2.0000 -0.3126845 -8.5086 (HOMO) |
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101 0.0000 -0.2877476 -7.8300 (LUMO) |
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102 -0.2761517 -7.5145 |
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103 -0.2532648 -6.8917 |
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104 -0.2405285 -6.5451 |
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105 -0.2389815 -6.5030 |
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... ... ... |
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200 0.7426155 20.2076 |
|
------------------------------------------------------------- |
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HL-Gap 0.0249370 Eh 0.6786 eV |
|
Fermi-level -0.3002161 Eh -8.1693 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.162 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.441%) |
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Dispersion ... 0 min, 0.002 sec ( 0.975%) |
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classical contributions ... 0 min, 0.000 sec ( 0.225%) |
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integral evaluation ... 0 min, 0.022 sec ( 13.317%) |
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iterations ... 0 min, 0.061 sec ( 37.413%) |
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molecular gradient ... 0 min, 0.076 sec ( 47.021%) |
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printout ... 0 min, 0.001 sec ( 0.597%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.285809072848 Eh :: |
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:: gradient norm 0.083514832758 Eh/a0 :: |
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:: HOMO-LUMO gap 0.678569563092 eV :: |
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::.................................................:: |
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:: SCC energy -108.164311221005 Eh :: |
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:: -> isotropic ES 0.006209266063 Eh :: |
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:: -> anisotropic ES 0.012440907355 Eh :: |
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:: -> anisotropic XC 0.048525678654 Eh :: |
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:: -> dispersion -0.115292171614 Eh :: |
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:: repulsion energy 1.877129933938 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000020 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
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|
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.285809072848 Eh | |
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| GRADIENT NORM 0.083514832758 Eh/α | |
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| HOMO-LUMO GAP 0.678569563092 eV | |
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------------------------------------------------- |
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|
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:15.343 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.194 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.193 sec |
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* ratio c/w: 0.994 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.163 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.162 sec |
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* ratio c/w: 0.995 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.285809072850 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.285809073 Eh |
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Current gradient norm .... 0.083514833 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.770116436 |
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Lowest eigenvalues of augmented Hessian: |
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-0.047533435 0.007886015 0.009713489 0.012004575 0.012456161 |
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Length of the computed step .... 0.828320645 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.047533 |
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iter: 1 x= -0.077236 g= 20.069441 f(x)= 0.596115 |
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iter: 2 x= -0.113299 g= 6.774778 f(x)= 0.244321 |
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iter: 3 x= -0.147046 g= 2.654370 f(x)= 0.089577 |
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iter: 4 x= -0.165526 g= 1.358462 f(x)= 0.025104 |
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iter: 5 x= -0.169136 g= 0.994927 f(x)= 0.003592 |
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iter: 6 x= -0.169243 g= 0.939610 f(x)= 0.000101 |
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iter: 7 x= -0.169244 g= 0.938025 f(x)= 0.000000 |
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iter: 8 x= -0.169244 g= 0.938023 f(x)= 0.000000 |
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iter: 9 x= -0.169244 g= 0.938023 f(x)= 0.000000 |
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The output lambda is .... -0.169244 (9 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0759945881 RMS(Int)= 0.3874563371 |
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Iter 1: RMS(Cart)= 0.0020298973 RMS(Int)= 0.0007007575 |
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Iter 2: RMS(Cart)= 0.0001111475 RMS(Int)= 0.0000351191 |
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Iter 3: RMS(Cart)= 0.0000072550 RMS(Int)= 0.0000028588 |
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Iter 4: RMS(Cart)= 0.0000004978 RMS(Int)= 0.0000001962 |
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Iter 5: RMS(Cart)= 0.0000000362 RMS(Int)= 0.0000000147 |
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done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0185969832 0.0000050000 NO |
|
RMS gradient 0.0025438787 0.0001000000 NO |
|
MAX gradient 0.0152340695 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0796474737 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0062 Max(Angles) 1.61 |
|
Max(Dihed) 4.56 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3453 0.000319 -0.0012 1.3442 |
|
2. B(C 2,C 1) 1.5209 0.000225 -0.0009 1.5200 |
|
3. B(C 3,C 2) 1.5560 0.002903 -0.0062 1.5498 |
|
4. B(C 4,C 3) 1.5688 0.000702 -0.0019 1.5669 |
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5. B(C 5,C 4) 1.4908 0.000352 -0.0003 1.4905 |
|
6. B(C 6,C 5) 1.3930 0.000202 -0.0007 1.3923 |
|
7. B(C 7,C 6) 1.5306 0.002971 -0.0057 1.5249 |
|
8. B(C 8,C 7) 1.5375 0.000017 -0.0001 1.5374 |
|
9. B(C 9,C 8) 1.5224 0.000986 -0.0009 1.5215 |
|
10. B(C 10,C 9) 1.5040 -0.000353 0.0012 1.5051 |
|
11. B(C 11,C 10) 1.4320 0.004700 -0.0058 1.4261 |
|
12. B(C 12,C 11) 1.4973 -0.001119 0.0021 1.4994 |
|
13. B(C 13,C 12) 1.5319 0.000737 -0.0012 1.5307 |
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14. B(C 14,C 13) 1.5028 0.000090 -0.0001 1.5027 |
|
15. B(C 15,C 14) 1.3815 -0.000054 0.0001 1.3816 |
|
16. B(C 16,C 15) 1.3856 0.000292 -0.0005 1.3851 |
|
17. B(C 17,C 16) 1.3789 -0.000641 0.0009 1.3798 |
|
18. B(C 18,C 17) 1.5019 0.000133 -0.0002 1.5017 |
|
19. B(C 19,C 18) 1.5335 0.000190 -0.0006 1.5330 |
|
20. B(C 20,C 19) 1.5002 -0.000636 0.0010 1.5011 |
|
21. B(C 21,C 20) 1.3634 -0.000510 0.0003 1.3637 |
|
22. B(C 22,C 21) 1.4145 -0.000910 0.0011 1.4156 |
|
23. B(C 23,C 22) 1.3914 -0.000762 0.0005 1.3919 |
|
24. B(C 24,C 23) 1.3971 -0.000627 0.0004 1.3975 |
|
25. B(C 25,C 24) 1.4176 -0.000686 0.0006 1.4182 |
|
26. B(C 26,C 25) 1.3703 -0.000266 -0.0003 1.3701 |
|
27. B(C 27,C 26) 1.4132 0.001168 -0.0017 1.4115 |
|
28. B(C 27,C 0) 1.4647 0.000079 -0.0006 1.4641 |
|
29. B(C 28,C 27) 1.3796 0.000300 0.0002 1.3799 |
|
30. B(C 29,C 28) 1.3970 -0.000916 0.0013 1.3983 |
|
31. B(C 29,C 24) 1.4268 0.001776 -0.0021 1.4247 |
|
32. B(C 30,C 29) 1.4148 -0.000346 0.0004 1.4152 |
|
33. B(C 31,C 30) 1.4414 0.000089 0.0004 1.4418 |
|
34. B(C 32,C 31) 1.3645 -0.000465 0.0009 1.3654 |
|
35. B(C 32,C 5) 1.4794 0.003145 -0.0015 1.4779 |
|
36. B(C 33,C 32) 1.4611 0.000321 0.0003 1.4614 |
|
37. B(C 33,C 28) 1.4773 0.000549 -0.0002 1.4772 |
|
38. B(C 33,C 2) 1.5482 -0.001211 0.0024 1.5506 |
|
39. B(C 34,C 31) 1.4591 -0.001333 0.0027 1.4617 |
|
40. B(C 35,C 34) 1.4233 0.001549 -0.0018 1.4215 |
|
41. B(C 35,C 10) 1.4195 0.001302 -0.0016 1.4180 |
|
42. B(C 35,C 6) 1.4800 0.000953 -0.0011 1.4788 |
|
43. B(C 36,C 34) 1.4122 0.001040 -0.0018 1.4104 |
|
44. B(C 37,C 36) 1.4220 0.000187 -0.0004 1.4216 |
|
45. B(C 37,C 11) 1.3997 0.000810 -0.0012 1.3984 |
|
46. B(C 38,C 37) 1.4445 0.000350 -0.0001 1.4444 |
|
47. B(C 38,C 14) 1.4016 -0.000085 0.0000 1.4016 |
|
48. B(C 39,C 38) 1.4176 0.000609 -0.0010 1.4166 |
|
49. B(C 39,C 17) 1.4043 0.000300 -0.0006 1.4038 |
|
50. B(C 40,C 39) 1.4369 -0.000735 0.0012 1.4381 |
|
51. B(C 40,C 20) 1.4247 0.000725 -0.0011 1.4236 |
|
52. B(C 41,C 40) 1.3992 0.000628 -0.0012 1.3980 |
|
53. B(C 41,C 36) 1.4324 0.000514 -0.0003 1.4321 |
|
54. B(C 42,C 41) 1.4272 -0.000324 0.0001 1.4272 |
|
55. B(C 42,C 30) 1.3924 -0.000585 0.0010 1.3934 |
|
56. B(C 42,C 22) 1.4311 0.001671 -0.0023 1.4289 |
|
57. B(H 43,C 0) 1.0814 -0.000084 0.0001 1.0815 |
|
58. B(H 44,C 1) 1.0805 -0.000064 0.0000 1.0806 |
|
59. B(H 45,C 2) 1.1019 -0.000036 0.0000 1.1019 |
|
60. B(H 46,C 3) 1.0894 -0.000227 0.0004 1.0899 |
|
61. B(H 47,C 3) 1.0918 -0.000074 0.0001 1.0919 |
|
62. B(H 48,C 4) 1.1104 0.000650 -0.0014 1.1090 |
|
63. B(H 49,C 4) 1.0906 0.000360 -0.0008 1.0898 |
|
64. B(H 50,C 7) 1.0923 -0.000090 0.0002 1.0925 |
|
65. B(H 51,C 7) 1.0957 -0.000268 0.0004 1.0961 |
|
66. B(H 52,C 8) 1.0915 -0.000037 0.0001 1.0916 |
|
67. B(H 53,C 8) 1.0909 -0.000059 0.0001 1.0911 |
|
68. B(H 54,C 9) 1.0970 -0.000137 0.0002 1.0972 |
|
69. B(H 55,C 9) 1.0919 0.000224 -0.0005 1.0914 |
|
70. B(H 56,C 12) 1.0953 -0.000175 0.0003 1.0956 |
|
71. B(H 57,C 12) 1.0947 0.000414 -0.0009 1.0938 |
|
72. B(H 58,C 13) 1.0955 0.000028 -0.0001 1.0955 |
|
73. B(H 59,C 13) 1.0928 -0.000102 0.0002 1.0930 |
|
74. B(H 60,C 15) 1.0807 -0.000115 0.0001 1.0808 |
|
75. B(H 61,C 16) 1.0810 -0.000021 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0960 0.000008 -0.0001 1.0959 |
|
77. B(H 63,C 18) 1.0933 0.000014 -0.0001 1.0932 |
|
78. B(H 64,C 19) 1.0923 -0.000018 0.0000 1.0923 |
|
79. B(H 65,C 19) 1.0964 0.000063 -0.0002 1.0962 |
|
80. B(H 66,C 21) 1.0826 0.000217 -0.0005 1.0821 |
|
81. B(H 67,C 23) 1.0832 0.000474 -0.0010 1.0822 |
|
82. B(H 68,C 25) 1.0822 0.000300 -0.0006 1.0817 |
|
83. B(H 69,C 26) 1.0811 -0.000037 0.0001 1.0812 |
|
84. B(H 70,C 33) 1.1061 0.000278 -0.0006 1.1055 |
|
85. A(C 1,C 0,C 27) 121.52 0.000565 -0.10 121.42 |
|
86. A(C 27,C 0,H 43) 118.11 -0.000132 0.02 118.13 |
|
87. A(C 1,C 0,H 43) 119.87 -0.000445 0.09 119.96 |
|
88. A(C 0,C 1,C 2) 120.97 0.000334 -0.08 120.89 |
|
89. A(C 0,C 1,H 44) 120.09 -0.000501 0.11 120.20 |
|
90. A(C 2,C 1,H 44) 118.50 0.000337 -0.08 118.42 |
|
91. A(C 33,C 2,H 45) 114.06 0.000702 -0.23 113.83 |
|
92. A(C 3,C 2,C 33) 108.40 -0.000212 0.10 108.51 |
|
93. A(C 1,C 2,H 45) 104.72 -0.000270 0.10 104.82 |
|
94. A(C 1,C 2,C 33) 100.33 -0.001218 0.33 100.66 |
|
95. A(C 1,C 2,C 3) 123.53 0.002115 -0.60 122.93 |
|
96. A(C 3,C 2,H 45) 106.07 -0.000970 0.25 106.32 |
|
97. A(C 2,C 3,C 4) 107.72 -0.000201 0.12 107.84 |
|
98. A(C 4,C 3,H 46) 108.52 0.001362 -0.32 108.20 |
|
99. A(C 2,C 3,H 47) 107.72 0.000692 -0.15 107.57 |
|
100. A(C 4,C 3,H 47) 111.86 -0.001437 0.28 112.14 |
|
101. A(C 2,C 3,H 46) 112.32 -0.000631 0.11 112.43 |
|
102. A(H 46,C 3,H 47) 108.75 0.000151 -0.03 108.71 |
|
103. A(C 3,C 4,H 48) 97.50 -0.003953 1.19 98.69 |
|
104. A(C 3,C 4,H 49) 122.16 0.004910 -1.25 120.91 |
|
105. A(C 5,C 4,H 48) 104.31 0.001198 -0.08 104.23 |
|
106. A(C 3,C 4,C 5) 105.29 -0.000708 0.14 105.43 |
|
107. A(H 48,C 4,H 49) 95.43 -0.005483 1.55 96.98 |
|
108. A(C 5,C 4,H 49) 125.31 0.000445 -0.23 125.08 |
|
109. A(C 4,C 5,C 6) 142.93 0.006496 -1.61 141.33 |
|
110. A(C 4,C 5,C 32) 99.61 -0.002749 0.79 100.40 |
|
111. A(C 6,C 5,C 32) 105.23 -0.005241 1.31 106.53 |
|
112. A(C 7,C 6,C 35) 107.49 -0.001623 0.43 107.92 |
|
113. A(C 5,C 6,C 35) 113.30 -0.001401 0.31 113.61 |
|
114. A(C 5,C 6,C 7) 118.56 -0.000155 0.26 118.82 |
|
115. A(C 6,C 7,H 51) 111.77 -0.001207 0.39 112.16 |
|
116. A(C 8,C 7,H 50) 110.74 0.001210 -0.30 110.44 |
|
117. A(C 6,C 7,H 50) 111.20 0.000356 -0.14 111.06 |
|
118. A(C 6,C 7,C 8) 107.46 0.002788 -0.78 106.68 |
|
119. A(H 50,C 7,H 51) 106.58 -0.000656 0.21 106.79 |
|
120. A(C 8,C 7,H 51) 109.11 -0.002592 0.67 109.78 |
|
121. A(C 7,C 8,C 9) 107.47 -0.001381 0.41 107.88 |
|
122. A(C 9,C 8,H 52) 110.49 -0.000148 -0.00 110.49 |
|
123. A(C 7,C 8,H 52) 111.05 0.000757 -0.17 110.88 |
|
124. A(C 9,C 8,H 53) 109.64 -0.000143 0.05 109.69 |
|
125. A(H 52,C 8,H 53) 108.64 -0.000070 0.00 108.64 |
|
126. A(C 7,C 8,H 53) 109.53 0.000987 -0.29 109.25 |
|
127. A(C 8,C 9,H 55) 114.18 0.000878 -0.24 113.94 |
|
128. A(C 10,C 9,H 55) 113.07 -0.001610 0.39 113.46 |
|
129. A(C 8,C 9,C 10) 110.28 -0.001730 0.56 110.84 |
|
130. A(C 10,C 9,H 54) 104.43 0.002961 -0.78 103.64 |
|
131. A(C 8,C 9,H 54) 107.40 0.001003 -0.28 107.13 |
|
132. A(H 54,C 9,H 55) 106.78 -0.001100 0.25 107.03 |
|
133. A(C 11,C 10,C 35) 112.51 -0.000619 0.25 112.76 |
|
134. A(C 9,C 10,C 35) 114.15 -0.000591 0.29 114.43 |
|
135. A(C 9,C 10,C 11) 119.13 -0.003266 0.92 120.05 |
|
136. A(C 10,C 11,C 37) 117.04 -0.003418 0.88 117.92 |
|
137. A(C 12,C 11,C 37) 122.57 0.001211 -0.25 122.32 |
|
138. A(C 10,C 11,C 12) 116.61 -0.000134 0.16 116.77 |
|
139. A(H 56,C 12,H 57) 105.04 -0.000784 0.20 105.24 |
|
140. A(C 13,C 12,H 57) 109.43 -0.000705 0.21 109.64 |
|
141. A(C 11,C 12,C 13) 115.97 -0.000887 0.17 116.14 |
|
142. A(C 11,C 12,H 57) 107.38 -0.000227 0.12 107.50 |
|
143. A(C 13,C 12,H 56) 110.12 0.001411 -0.35 109.77 |
|
144. A(C 11,C 12,H 56) 108.31 0.001152 -0.32 107.99 |
|
145. A(C 12,C 13,C 14) 115.63 0.000579 -0.12 115.51 |
|
146. A(H 58,C 13,H 59) 106.47 0.000142 -0.03 106.44 |
|
147. A(C 12,C 13,H 59) 109.54 -0.000180 0.01 109.55 |
|
148. A(C 14,C 13,H 59) 108.54 0.001021 -0.26 108.28 |
|
149. A(C 14,C 13,H 58) 107.44 -0.000580 0.14 107.58 |
|
150. A(C 12,C 13,H 58) 108.82 -0.001020 0.27 109.10 |
|
151. A(C 13,C 14,C 15) 117.24 -0.000293 0.07 117.31 |
|
152. A(C 15,C 14,C 38) 119.60 0.000057 -0.02 119.58 |
|
153. A(C 13,C 14,C 38) 122.95 0.000129 -0.02 122.93 |
|
154. A(C 14,C 15,C 16) 120.71 -0.000355 0.08 120.80 |
|
155. A(C 16,C 15,H 60) 119.73 0.000053 -0.01 119.71 |
|
156. A(C 14,C 15,H 60) 119.55 0.000291 -0.07 119.49 |
|
157. A(C 15,C 16,H 61) 119.53 -0.000472 0.10 119.63 |
|
158. A(C 17,C 16,H 61) 119.70 0.000296 -0.07 119.63 |
|
159. A(C 15,C 16,C 17) 120.75 0.000152 -0.02 120.73 |
|
160. A(C 18,C 17,C 39) 122.30 -0.000793 0.19 122.49 |
|
161. A(C 16,C 17,C 39) 119.82 0.000608 -0.14 119.69 |
|
162. A(C 16,C 17,C 18) 117.85 0.000197 -0.05 117.80 |
|
163. A(C 19,C 18,H 62) 108.47 0.000087 -0.02 108.45 |
|
164. A(C 19,C 18,H 63) 110.35 -0.000229 0.03 110.39 |
|
165. A(H 62,C 18,H 63) 105.73 -0.000352 0.10 105.83 |
|
166. A(C 17,C 18,H 63) 108.81 0.000153 -0.04 108.76 |
|
167. A(C 17,C 18,H 62) 106.41 0.000018 -0.01 106.40 |
|
168. A(C 17,C 18,C 19) 116.47 0.000268 -0.05 116.42 |
|
169. A(C 20,C 19,H 65) 106.93 0.000521 -0.12 106.81 |
|
170. A(C 20,C 19,H 64) 109.22 0.000883 -0.22 109.00 |
|
171. A(C 18,C 19,C 20) 116.43 0.000275 -0.07 116.37 |
|
172. A(C 18,C 19,H 64) 109.96 -0.000804 0.17 110.13 |
|
173. A(H 64,C 19,H 65) 106.05 0.000012 0.01 106.06 |
|
174. A(C 18,C 19,H 65) 107.70 -0.000902 0.23 107.94 |
|
175. A(C 19,C 20,C 21) 117.98 0.000259 -0.09 117.89 |
|
176. A(C 21,C 20,C 40) 120.80 0.000432 -0.07 120.73 |
|
177. A(C 19,C 20,C 40) 121.21 -0.000668 0.16 121.37 |
|
178. A(C 20,C 21,C 22) 122.45 0.000560 -0.12 122.33 |
|
179. A(C 22,C 21,H 66) 118.29 0.000163 -0.03 118.25 |
|
180. A(C 20,C 21,H 66) 119.27 -0.000726 0.16 119.42 |
|
181. A(C 21,C 22,C 23) 123.20 0.002256 -0.54 122.66 |
|
182. A(C 23,C 22,C 42) 119.99 -0.001196 0.28 120.27 |
|
183. A(C 21,C 22,C 42) 116.80 -0.001042 0.25 117.05 |
|
184. A(C 22,C 23,C 24) 122.43 0.002162 -0.47 121.96 |
|
185. A(C 24,C 23,H 67) 118.83 -0.001430 0.31 119.14 |
|
186. A(C 22,C 23,H 67) 118.74 -0.000698 0.15 118.89 |
|
187. A(C 23,C 24,C 29) 117.41 -0.001179 0.29 117.70 |
|
188. A(C 23,C 24,C 25) 125.58 0.002718 -0.66 124.92 |
|
189. A(C 25,C 24,C 29) 117.01 -0.001526 0.37 117.37 |
|
190. A(C 24,C 25,C 26) 123.00 0.001439 -0.32 122.68 |
|
191. A(C 26,C 25,H 68) 118.62 -0.001822 0.40 119.02 |
|
192. A(C 24,C 25,H 68) 118.27 0.000415 -0.09 118.18 |
|
193. A(C 25,C 26,C 27) 120.19 0.000083 0.01 120.20 |
|
194. A(C 27,C 26,H 69) 119.84 0.000069 -0.01 119.83 |
|
195. A(C 25,C 26,H 69) 119.91 -0.000202 0.02 119.93 |
|
196. A(C 26,C 27,C 28) 116.62 -0.001716 0.40 117.02 |
|
197. A(C 0,C 27,C 28) 114.63 -0.000622 0.15 114.78 |
|
198. A(C 0,C 27,C 26) 127.97 0.002395 -0.57 127.40 |
|
199. A(C 29,C 28,C 33) 120.84 0.000068 0.00 120.84 |
|
200. A(C 27,C 28,C 33) 114.35 -0.001535 0.39 114.74 |
|
201. A(C 27,C 28,C 29) 124.79 0.001507 -0.40 124.39 |
|
202. A(C 28,C 29,C 30) 121.57 0.000993 -0.21 121.35 |
|
203. A(C 24,C 29,C 30) 120.52 -0.000998 0.21 120.73 |
|
204. A(C 24,C 29,C 28) 117.89 0.000055 -0.01 117.88 |
|
205. A(C 31,C 30,C 42) 119.33 -0.001330 0.32 119.65 |
|
206. A(C 29,C 30,C 42) 121.01 0.001756 -0.42 120.59 |
|
207. A(C 29,C 30,C 31) 119.58 -0.000579 0.16 119.74 |
|
208. A(C 32,C 31,C 34) 121.32 -0.001199 0.29 121.61 |
|
209. A(C 30,C 31,C 34) 120.57 0.001707 -0.38 120.19 |
|
210. A(C 30,C 31,C 32) 117.54 -0.000805 0.20 117.74 |
|
211. A(C 31,C 32,C 33) 125.33 0.001690 -0.42 124.90 |
|
212. A(C 5,C 32,C 33) 118.82 -0.002785 0.62 119.44 |
|
213. A(C 5,C 32,C 31) 110.40 0.001917 -0.46 109.94 |
|
214. A(C 28,C 33,C 32) 112.61 -0.001902 0.44 113.05 |
|
215. A(C 2,C 33,C 32) 115.33 0.002239 -0.56 114.77 |
|
216. A(C 2,C 33,C 28) 109.27 0.002158 -0.59 108.68 |
|
217. A(C 32,C 33,H 70) 105.45 -0.002915 0.80 106.25 |
|
218. A(C 28,C 33,H 70) 109.70 0.000129 0.01 109.71 |
|
219. A(C 2,C 33,H 70) 103.95 0.000167 -0.03 103.93 |
|
220. A(C 35,C 34,C 36) 118.54 0.000055 0.06 118.60 |
|
221. A(C 31,C 34,C 36) 118.56 -0.000202 0.03 118.60 |
|
222. A(C 31,C 34,C 35) 119.81 -0.001220 0.34 120.14 |
|
223. A(C 10,C 35,C 34) 117.15 -0.002329 0.61 117.76 |
|
224. A(C 6,C 35,C 34) 109.98 0.000449 0.00 109.98 |
|
225. A(C 6,C 35,C 10) 120.11 -0.001427 0.43 120.54 |
|
226. A(C 37,C 36,C 41) 120.77 0.001114 -0.25 120.51 |
|
227. A(C 34,C 36,C 41) 119.99 -0.001624 0.35 120.35 |
|
228. A(C 34,C 36,C 37) 118.80 0.000240 -0.01 118.79 |
|
229. A(C 36,C 37,C 38) 118.93 -0.000666 0.13 119.06 |
|
230. A(C 11,C 37,C 38) 120.31 -0.000379 0.06 120.36 |
|
231. A(C 11,C 37,C 36) 119.39 0.000640 -0.06 119.33 |
|
232. A(C 37,C 38,C 39) 119.44 -0.000282 0.08 119.52 |
|
233. A(C 14,C 38,C 39) 119.63 0.000434 -0.09 119.54 |
|
234. A(C 14,C 38,C 37) 120.47 -0.000312 0.06 120.53 |
|
235. A(C 38,C 39,C 40) 120.45 0.000582 -0.12 120.34 |
|
236. A(C 17,C 39,C 40) 120.12 0.000324 -0.08 120.05 |
|
237. A(C 17,C 39,C 38) 119.09 -0.001000 0.22 119.31 |
|
238. A(C 39,C 40,C 41) 119.96 0.000193 -0.05 119.91 |
|
239. A(C 20,C 40,C 41) 118.96 -0.000631 0.15 119.11 |
|
240. A(C 20,C 40,C 39) 120.81 0.000344 -0.07 120.74 |
|
241. A(C 40,C 41,C 42) 119.64 -0.000326 0.06 119.69 |
|
242. A(C 36,C 41,C 42) 120.60 0.001266 -0.27 120.34 |
|
243. A(C 36,C 41,C 40) 119.67 -0.001065 0.26 119.93 |
|
244. A(C 30,C 42,C 41) 120.70 0.000069 -0.02 120.68 |
|
245. A(C 22,C 42,C 41) 120.80 0.000678 -0.15 120.64 |
|
246. A(C 22,C 42,C 30) 118.42 -0.000835 0.21 118.63 |
|
247. D(C 2,C 1,C 0,C 27) 11.77 0.003641 -1.08 10.69 |
|
248. D(H 44,C 1,C 0,C 27) -160.51 0.002132 -0.64 -161.15 |
|
249. D(H 44,C 1,C 0,H 43) 11.26 0.002022 -0.63 10.63 |
|
250. D(C 2,C 1,C 0,H 43) -176.47 0.003532 -1.06 -177.53 |
|
251. D(C 3,C 2,C 1,H 44) -35.87 -0.002080 0.71 -35.17 |
|
252. D(C 33,C 2,C 1,C 0) 31.35 -0.003420 1.06 32.40 |
|
253. D(C 33,C 2,C 1,H 44) -156.26 -0.001998 0.64 -155.62 |
|
254. D(H 45,C 2,C 1,H 44) 85.29 -0.002185 0.73 86.02 |
|
255. D(H 45,C 2,C 1,C 0) -87.10 -0.003608 1.14 -85.96 |
|
256. D(C 3,C 2,C 1,C 0) 151.73 -0.003503 1.12 152.86 |
|
257. D(H 46,C 3,C 2,C 33) -169.93 0.003029 -0.98 -170.91 |
|
258. D(C 4,C 3,C 2,C 33) -50.48 0.004203 -1.23 -51.71 |
|
259. D(C 4,C 3,C 2,C 1) -167.05 0.004602 -1.37 -168.42 |
|
260. D(H 47,C 3,C 2,C 33) 70.35 0.002768 -0.92 69.43 |
|
261. D(H 46,C 3,C 2,C 1) 73.50 0.003428 -1.12 72.38 |
|
262. D(H 47,C 3,C 2,H 45) -166.77 0.002921 -0.99 -167.76 |
|
263. D(C 4,C 3,C 2,H 45) 72.40 0.004357 -1.30 71.10 |
|
264. D(H 47,C 3,C 2,C 1) -46.22 0.003167 -1.05 -47.28 |
|
265. D(H 46,C 3,C 2,H 45) -47.04 0.003182 -1.06 -48.10 |
|
266. D(H 48,C 4,C 3,C 2) -31.99 0.000888 -0.43 -32.42 |
|
267. D(C 5,C 4,C 3,C 2) 75.14 0.000710 -0.11 75.03 |
|
268. D(H 48,C 4,C 3,H 47) -150.18 0.000997 -0.50 -150.68 |
|
269. D(H 49,C 4,C 3,C 2) -133.26 0.008883 -2.85 -136.11 |
|
270. D(H 49,C 4,C 3,H 46) -11.43 0.008799 -2.83 -14.26 |
|
271. D(H 49,C 4,C 3,H 47) 108.54 0.008992 -2.91 105.63 |
|
272. D(C 5,C 4,C 3,H 46) -163.03 0.000626 -0.09 -163.12 |
|
273. D(C 5,C 4,C 3,H 47) -43.05 0.000819 -0.18 -43.23 |
|
274. D(H 48,C 4,C 3,H 46) 89.85 0.000804 -0.41 89.43 |
|
275. D(C 6,C 5,C 4,H 48) -104.12 -0.001653 0.47 -103.65 |
|
276. D(C 6,C 5,C 4,H 49) 3.35 -0.007685 2.34 5.69 |
|
277. D(C 6,C 5,C 4,C 3) 153.79 0.002461 -0.83 152.95 |
|
278. D(C 32,C 5,C 4,H 48) 27.64 -0.009202 2.70 30.33 |
|
279. D(C 32,C 5,C 4,H 49) 135.11 -0.015234 4.56 139.68 |
|
280. D(C 32,C 5,C 4,C 3) -74.45 -0.005088 1.39 -73.06 |
|
281. D(C 35,C 6,C 5,C 4) 57.76 -0.010411 3.11 60.88 |
|
282. D(C 35,C 6,C 5,C 32) -72.58 -0.003606 1.03 -71.54 |
|
283. D(C 7,C 6,C 5,C 4) -174.87 -0.014394 4.30 -170.57 |
|
284. D(C 7,C 6,C 5,C 32) 54.80 -0.007589 2.22 57.02 |
|
285. D(H 51,C 7,C 6,C 35) 60.29 -0.000129 -0.09 60.20 |
|
286. D(H 50,C 7,C 6,C 5) 49.20 0.002205 -0.72 48.48 |
|
287. D(C 8,C 7,C 6,C 35) -59.40 0.001983 -0.65 -60.04 |
|
288. D(C 8,C 7,C 6,C 5) 170.54 0.005710 -1.71 168.83 |
|
289. D(H 51,C 7,C 6,C 5) -69.78 0.003598 -1.15 -70.93 |
|
290. D(H 50,C 7,C 6,C 35) 179.26 -0.001521 0.35 179.61 |
|
291. D(H 53,C 8,C 7,H 51) -172.84 0.000572 -0.16 -173.00 |
|
292. D(H 53,C 8,C 7,H 50) 70.15 0.002226 -0.64 69.51 |
|
293. D(H 52,C 8,C 7,H 51) 67.17 -0.000460 0.14 67.30 |
|
294. D(H 52,C 8,C 7,C 6) -171.47 -0.001752 0.54 -170.94 |
|
295. D(H 52,C 8,C 7,H 50) -49.84 0.001194 -0.34 -50.19 |
|
296. D(C 9,C 8,C 7,H 51) -53.79 0.000149 -0.03 -53.81 |
|
297. D(H 53,C 8,C 7,C 6) -51.47 -0.000721 0.24 -51.24 |
|
298. D(C 9,C 8,C 7,H 50) -170.79 0.001803 -0.51 -171.30 |
|
299. D(C 9,C 8,C 7,C 6) 67.58 -0.001143 0.37 67.95 |
|
300. D(H 55,C 9,C 8,H 53) -69.05 0.000320 -0.02 -69.07 |
|
301. D(H 55,C 9,C 8,C 7) 171.97 0.000020 0.06 172.03 |
|
302. D(H 55,C 9,C 8,H 52) 50.67 0.000051 0.01 50.68 |
|
303. D(H 54,C 9,C 8,H 52) -67.52 0.000221 0.03 -67.48 |
|
304. D(H 54,C 9,C 8,H 53) 172.77 0.000490 0.00 172.77 |
|
305. D(C 10,C 9,C 8,H 53) 59.55 -0.002670 0.79 60.34 |
|
306. D(H 54,C 9,C 8,C 7) 53.78 0.000190 0.08 53.87 |
|
307. D(C 10,C 9,C 8,H 52) 179.27 -0.002939 0.82 180.08 |
|
308. D(C 10,C 9,C 8,C 7) -59.43 -0.002970 0.87 -58.56 |
|
309. D(C 11,C 10,C 9,C 8) -177.06 0.002808 -0.82 -177.88 |
|
310. D(C 11,C 10,C 9,H 54) 67.83 0.000870 -0.35 67.48 |
|
311. D(C 35,C 10,C 9,H 55) 175.24 0.007108 -2.20 173.04 |
|
312. D(C 35,C 10,C 9,C 8) 46.04 0.008710 -2.64 43.40 |
|
313. D(C 11,C 10,C 9,H 55) -47.86 0.001206 -0.38 -48.24 |
|
314. D(C 35,C 10,C 9,H 54) -69.07 0.006772 -2.17 -71.24 |
|
315. D(C 37,C 11,C 10,C 35) 43.99 0.007481 -2.24 41.75 |
|
316. D(C 37,C 11,C 10,C 9) -93.56 0.013258 -4.03 -97.59 |
|
317. D(C 12,C 11,C 10,C 35) -157.33 0.001470 -0.41 -157.75 |
|
318. D(C 12,C 11,C 10,C 9) 65.11 0.007246 -2.20 62.91 |
|
319. D(H 57,C 12,C 11,C 37) 139.38 -0.003383 1.01 140.39 |
|
320. D(H 57,C 12,C 11,C 10) -18.01 0.004077 -1.27 -19.29 |
|
321. D(H 56,C 12,C 11,C 37) -107.67 -0.003849 1.15 -106.52 |
|
322. D(H 56,C 12,C 11,C 10) 94.93 0.003610 -1.13 93.81 |
|
323. D(C 13,C 12,C 11,C 37) 16.68 -0.001679 0.54 17.22 |
|
324. D(C 13,C 12,C 11,C 10) -140.71 0.005780 -1.74 -142.45 |
|
325. D(H 59,C 13,C 12,H 56) -15.28 0.001508 -0.50 -15.77 |
|
326. D(H 58,C 13,C 12,H 57) -16.33 0.001456 -0.46 -16.79 |
|
327. D(H 58,C 13,C 12,H 56) -131.31 0.002010 -0.62 -131.93 |
|
328. D(H 58,C 13,C 12,C 11) 105.28 -0.000032 -0.02 105.26 |
|
329. D(H 59,C 13,C 12,C 11) -138.69 -0.000534 0.10 -138.59 |
|
330. D(C 14,C 13,C 12,H 57) -137.30 0.002595 -0.77 -138.07 |
|
331. D(C 14,C 13,C 12,H 56) 107.72 0.003148 -0.93 106.79 |
|
332. D(H 59,C 13,C 12,H 57) 99.70 0.000955 -0.33 99.37 |
|
333. D(C 14,C 13,C 12,C 11) -15.70 0.001106 -0.33 -16.02 |
|
334. D(C 38,C 14,C 13,H 58) -112.95 0.001691 -0.48 -113.42 |
|
335. D(C 38,C 14,C 13,H 59) 132.29 0.001312 -0.39 131.91 |
|
336. D(C 15,C 14,C 13,H 58) 61.78 0.000346 -0.08 61.70 |
|
337. D(C 15,C 14,C 13,H 59) -52.98 -0.000033 0.02 -52.96 |
|
338. D(C 38,C 14,C 13,C 12) 8.77 0.000318 -0.10 8.68 |
|
339. D(C 15,C 14,C 13,C 12) -176.50 -0.001027 0.30 -176.19 |
|
340. D(H 60,C 15,C 14,C 38) 177.14 -0.000636 0.19 177.34 |
|
341. D(H 60,C 15,C 14,C 13) 2.23 0.000657 -0.19 2.04 |
|
342. D(C 16,C 15,C 14,C 38) -1.95 0.000129 -0.03 -1.98 |
|
343. D(C 16,C 15,C 14,C 13) -176.86 0.001422 -0.42 -177.28 |
|
344. D(H 61,C 16,C 15,C 14) -177.76 -0.000334 0.09 -177.67 |
|
345. D(C 17,C 16,C 15,H 60) -175.37 0.001519 -0.44 -175.81 |
|
346. D(C 17,C 16,C 15,C 14) 3.72 0.000754 -0.22 3.50 |
|
347. D(H 61,C 16,C 15,H 60) 3.15 0.000431 -0.14 3.01 |
|
348. D(C 39,C 17,C 16,H 61) -178.51 0.000395 -0.11 -178.62 |
|
349. D(C 39,C 17,C 16,C 15) 0.01 -0.000706 0.20 0.21 |
|
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000031 0.00 3.25 |
|
351. D(C 18,C 17,C 16,C 15) -178.24 -0.001132 0.31 -177.93 |
|
352. D(H 63,C 18,C 17,C 39) 136.76 0.000916 -0.30 136.46 |
|
353. D(H 62,C 18,C 17,C 39) -109.73 0.000590 -0.21 -109.94 |
|
354. D(H 62,C 18,C 17,C 16) 68.47 0.001054 -0.33 68.14 |
|
355. D(H 63,C 18,C 17,C 16) -45.04 0.001379 -0.42 -45.46 |
|
356. D(C 19,C 18,C 17,C 39) 11.30 0.000888 -0.27 11.03 |
|
357. D(C 19,C 18,C 17,C 16) -170.49 0.001352 -0.39 -170.89 |
|
358. D(H 65,C 19,C 18,H 63) 118.00 -0.000800 0.22 118.22 |
|
359. D(H 65,C 19,C 18,C 17) -117.33 -0.000574 0.15 -117.19 |
|
360. D(H 64,C 19,C 18,H 63) 2.87 0.000104 -0.01 2.85 |
|
361. D(H 64,C 19,C 18,H 62) -112.53 0.000600 -0.14 -112.67 |
|
362. D(H 64,C 19,C 18,C 17) 127.54 0.000330 -0.08 127.45 |
|
363. D(C 20,C 19,C 18,H 63) -122.00 -0.000629 0.19 -121.80 |
|
364. D(H 65,C 19,C 18,H 62) 2.60 -0.000303 0.09 2.69 |
|
365. D(C 20,C 19,C 18,H 62) 122.61 -0.000132 0.06 122.67 |
|
366. D(C 20,C 19,C 18,C 17) 2.67 -0.000403 0.12 2.79 |
|
367. D(C 40,C 20,C 19,H 65) 105.79 -0.000927 0.28 106.07 |
|
368. D(C 40,C 20,C 19,H 64) -139.87 -0.000207 0.11 -139.76 |
|
369. D(C 40,C 20,C 19,C 18) -14.63 -0.000334 0.11 -14.52 |
|
370. D(C 21,C 20,C 19,H 65) -72.86 -0.002044 0.59 -72.26 |
|
371. D(C 21,C 20,C 19,H 64) 41.48 -0.001325 0.43 41.92 |
|
372. D(C 21,C 20,C 19,C 18) 166.72 -0.001451 0.43 167.15 |
|
373. D(C 22,C 21,C 20,C 19) 178.86 0.002626 -0.78 178.08 |
|
374. D(H 66,C 21,C 20,C 40) -179.86 -0.000498 0.12 -179.73 |
|
375. D(H 66,C 21,C 20,C 19) -1.20 0.000599 -0.19 -1.40 |
|
376. D(C 22,C 21,C 20,C 40) 0.21 0.001529 -0.47 -0.26 |
|
377. D(C 42,C 22,C 21,H 66) 173.80 -0.000685 0.23 174.03 |
|
378. D(C 42,C 22,C 21,C 20) -6.26 -0.002694 0.82 -5.44 |
|
379. D(C 23,C 22,C 21,H 66) -5.03 -0.001728 0.54 -4.49 |
|
380. D(C 23,C 22,C 21,C 20) 174.91 -0.003737 1.12 176.03 |
|
381. D(H 67,C 23,C 22,C 42) -176.72 -0.000143 0.01 -176.72 |
|
382. D(H 67,C 23,C 22,C 21) 2.07 0.000935 -0.31 1.76 |
|
383. D(C 24,C 23,C 22,C 42) 2.20 0.002041 -0.64 1.56 |
|
384. D(C 24,C 23,C 22,C 21) -179.00 0.003119 -0.96 -179.96 |
|
385. D(C 29,C 24,C 23,H 67) 173.85 -0.001300 0.40 174.25 |
|
386. D(C 29,C 24,C 23,C 22) -5.08 -0.003493 1.05 -4.03 |
|
387. D(C 25,C 24,C 23,H 67) -5.05 -0.002096 0.66 -4.39 |
|
388. D(C 25,C 24,C 23,C 22) 176.02 -0.004289 1.30 177.33 |
|
389. D(H 68,C 25,C 24,C 29) -178.37 0.001209 -0.39 -178.75 |
|
390. D(H 68,C 25,C 24,C 23) 0.53 0.002006 -0.64 -0.11 |
|
391. D(C 26,C 25,C 24,C 29) -2.35 0.001672 -0.52 -2.87 |
|
392. D(C 26,C 25,C 24,C 23) 176.55 0.002469 -0.78 175.77 |
|
393. D(H 69,C 26,C 25,H 68) -5.29 -0.001303 0.42 -4.87 |
|
394. D(H 69,C 26,C 25,C 24) 178.70 -0.001853 0.58 179.28 |
|
395. D(C 27,C 26,C 25,H 68) 171.91 -0.002506 0.75 172.65 |
|
396. D(C 27,C 26,C 25,C 24) -4.10 -0.003056 0.90 -3.20 |
|
397. D(C 28,C 27,C 26,H 69) -174.90 0.000331 -0.10 -175.00 |
|
398. D(C 28,C 27,C 26,C 25) 7.90 0.001540 -0.42 7.48 |
|
399. D(C 0,C 27,C 26,H 69) 15.88 0.000066 -0.03 15.84 |
|
400. D(C 0,C 27,C 26,C 25) -161.32 0.001275 -0.36 -161.68 |
|
401. D(C 28,C 27,C 0,H 43) 164.55 -0.001388 0.40 164.95 |
|
402. D(C 28,C 27,C 0,C 1) -23.55 -0.001522 0.42 -23.13 |
|
403. D(C 26,C 27,C 0,H 43) -26.05 -0.001235 0.36 -25.69 |
|
404. D(C 26,C 27,C 0,C 1) 145.86 -0.001369 0.37 146.23 |
|
405. D(C 33,C 28,C 27,C 26) 175.91 -0.000526 0.19 176.10 |
|
406. D(C 33,C 28,C 27,C 0) -13.43 0.000057 0.05 -13.38 |
|
407. D(C 29,C 28,C 27,C 26) -5.68 0.001116 -0.35 -6.03 |
|
408. D(C 29,C 28,C 27,C 0) 164.98 0.001699 -0.49 164.49 |
|
409. D(C 30,C 29,C 28,C 33) -0.51 -0.002435 0.68 0.17 |
|
410. D(C 30,C 29,C 28,C 27) -178.82 -0.004155 1.25 -177.56 |
|
411. D(C 24,C 29,C 28,C 33) 177.71 -0.000637 0.12 177.83 |
|
412. D(C 24,C 29,C 28,C 27) -0.60 -0.002357 0.69 0.09 |
|
413. D(C 30,C 29,C 24,C 25) -177.15 0.002769 -0.79 -177.94 |
|
414. D(C 30,C 29,C 24,C 23) 3.86 0.001994 -0.56 3.30 |
|
415. D(C 28,C 29,C 24,C 25) 4.61 0.000954 -0.24 4.37 |
|
416. D(C 28,C 29,C 24,C 23) -174.38 0.000179 -0.01 -174.39 |
|
417. D(C 42,C 30,C 29,C 28) 178.39 0.002682 -0.87 177.52 |
|
418. D(C 42,C 30,C 29,C 24) 0.22 0.000817 -0.29 -0.07 |
|
419. D(C 31,C 30,C 29,C 28) -4.96 -0.000425 0.09 -4.87 |
|
420. D(C 31,C 30,C 29,C 24) 176.87 -0.002289 0.66 177.53 |
|
421. D(C 34,C 31,C 30,C 42) 3.21 0.001229 -0.37 2.84 |
|
422. D(C 34,C 31,C 30,C 29) -173.50 0.004180 -1.24 -174.74 |
|
423. D(C 32,C 31,C 30,C 42) 174.74 -0.001111 0.39 175.13 |
|
424. D(C 32,C 31,C 30,C 29) -1.97 0.001840 -0.48 -2.45 |
|
425. D(C 33,C 32,C 31,C 34) -173.32 -0.002187 0.72 -172.60 |
|
426. D(C 33,C 32,C 31,C 30) 15.22 -0.000089 0.03 15.24 |
|
427. D(C 5,C 32,C 31,C 34) -19.95 -0.001061 0.25 -19.71 |
|
428. D(C 5,C 32,C 31,C 30) 168.58 0.001037 -0.45 168.14 |
|
429. D(C 33,C 32,C 5,C 6) -145.60 0.006024 -1.59 -147.19 |
|
430. D(C 33,C 32,C 5,C 4) 62.17 0.004293 -1.21 60.96 |
|
431. D(C 31,C 32,C 5,C 6) 59.07 0.003739 -0.89 58.17 |
|
432. D(C 31,C 32,C 5,C 4) -93.16 0.002008 -0.51 -93.67 |
|
433. D(H 70,C 33,C 32,C 5) 69.42 -0.002056 0.68 70.09 |
|
434. D(C 28,C 33,C 32,C 31) -19.64 -0.002354 0.64 -19.01 |
|
435. D(C 28,C 33,C 32,C 5) -170.99 -0.004807 1.41 -169.58 |
|
436. D(C 2,C 33,C 32,C 5) -44.64 -0.001540 0.47 -44.17 |
|
437. D(H 70,C 33,C 28,C 29) 128.65 -0.001388 0.35 129.00 |
|
438. D(H 70,C 33,C 28,C 27) -52.87 0.000209 -0.16 -53.02 |
|
439. D(C 32,C 33,C 28,C 29) 11.55 0.003330 -0.90 10.65 |
|
440. D(C 32,C 33,C 28,C 27) -169.97 0.004927 -1.41 -171.37 |
|
441. D(C 2,C 33,C 28,C 29) -117.99 0.000047 -0.01 -117.99 |
|
442. D(C 2,C 33,C 28,C 27) 60.49 0.001645 -0.51 59.98 |
|
443. D(H 70,C 33,C 2,H 45) 163.03 0.000600 -0.15 162.88 |
|
444. D(H 70,C 33,C 2,C 3) -79.07 -0.000332 0.11 -78.96 |
|
445. D(H 70,C 33,C 2,C 1) 51.66 0.001323 -0.35 51.31 |
|
446. D(C 32,C 33,C 2,H 45) -82.06 -0.001720 0.55 -81.51 |
|
447. D(C 32,C 33,C 2,C 3) 35.85 -0.002652 0.80 36.65 |
|
448. D(C 2,C 33,C 32,C 31) 106.71 0.000914 -0.30 106.41 |
|
449. D(C 32,C 33,C 2,C 1) 166.57 -0.000997 0.34 166.91 |
|
450. D(C 28,C 33,C 2,H 45) 45.97 -0.000623 0.14 46.11 |
|
451. D(C 28,C 33,C 2,C 3) 163.88 -0.001554 0.39 164.27 |
|
452. D(H 70,C 33,C 32,C 31) -139.24 0.000398 -0.09 -139.33 |
|
453. D(C 28,C 33,C 2,C 1) -65.39 0.000100 -0.07 -65.46 |
|
454. D(C 36,C 34,C 31,C 32) -170.56 0.002035 -0.66 -171.21 |
|
455. D(C 36,C 34,C 31,C 30) 0.65 -0.000348 0.12 0.77 |
|
456. D(C 35,C 34,C 31,C 32) -10.70 -0.002252 0.60 -10.10 |
|
457. D(C 35,C 34,C 31,C 30) 160.51 -0.004635 1.38 161.88 |
|
458. D(C 10,C 35,C 34,C 31) -140.68 0.005940 -1.67 -142.35 |
|
459. D(C 6,C 35,C 34,C 36) 161.03 -0.003098 0.98 162.01 |
|
460. D(C 6,C 35,C 34,C 31) 1.17 0.001239 -0.26 0.91 |
|
461. D(C 34,C 35,C 10,C 11) -44.41 -0.006316 1.86 -42.55 |
|
462. D(C 34,C 35,C 10,C 9) 95.35 -0.012978 3.91 99.26 |
|
463. D(C 6,C 35,C 10,C 11) 177.74 -0.001795 0.47 178.21 |
|
464. D(C 6,C 35,C 10,C 9) -42.50 -0.008457 2.52 -39.98 |
|
465. D(C 34,C 35,C 6,C 7) -91.70 0.006522 -1.94 -93.64 |
|
466. D(C 34,C 35,C 6,C 5) 41.25 0.003713 -0.97 40.28 |
|
467. D(C 10,C 35,C 6,C 7) 48.85 0.001296 -0.41 48.44 |
|
468. D(C 10,C 35,C 34,C 36) 19.18 0.001603 -0.43 18.75 |
|
469. D(C 10,C 35,C 6,C 5) -178.20 -0.001513 0.56 -177.63 |
|
470. D(C 41,C 36,C 34,C 35) -164.66 0.003821 -1.12 -165.78 |
|
471. D(C 41,C 36,C 34,C 31) -4.55 -0.000670 0.18 -4.36 |
|
472. D(C 37,C 36,C 34,C 35) 7.80 0.001601 -0.45 7.35 |
|
473. D(C 37,C 36,C 34,C 31) 167.91 -0.002890 0.86 168.77 |
|
474. D(C 38,C 37,C 36,C 34) -174.84 0.001877 -0.58 -175.42 |
|
475. D(C 11,C 37,C 36,C 41) 164.21 -0.002557 0.72 164.93 |
|
476. D(C 11,C 37,C 36,C 34) -8.19 -0.000105 -0.02 -8.21 |
|
477. D(C 38,C 37,C 11,C 12) -9.13 0.000830 -0.30 -9.42 |
|
478. D(C 38,C 37,C 11,C 10) 148.18 -0.005962 1.82 150.00 |
|
479. D(C 36,C 37,C 11,C 12) -175.59 0.002877 -0.88 -176.47 |
|
480. D(C 38,C 37,C 36,C 41) -2.44 -0.000574 0.16 -2.28 |
|
481. D(C 36,C 37,C 11,C 10) -18.28 -0.003915 1.24 -17.04 |
|
482. D(C 39,C 38,C 37,C 36) -4.90 -0.000153 0.07 -4.83 |
|
483. D(C 39,C 38,C 37,C 11) -171.42 0.001710 -0.49 -171.91 |
|
484. D(C 14,C 38,C 37,C 36) 167.28 -0.001462 0.44 167.72 |
|
485. D(C 14,C 38,C 37,C 11) 0.76 0.000401 -0.11 0.65 |
|
486. D(C 39,C 38,C 14,C 15) -3.43 -0.001032 0.30 -3.13 |
|
487. D(C 39,C 38,C 14,C 13) 171.18 -0.002425 0.72 171.89 |
|
488. D(C 37,C 38,C 14,C 15) -175.59 0.000335 -0.09 -175.69 |
|
489. D(C 37,C 38,C 14,C 13) -0.99 -0.001057 0.32 -0.66 |
|
490. D(C 40,C 39,C 38,C 14) -166.38 0.001908 -0.55 -166.93 |
|
491. D(C 17,C 39,C 38,C 37) 179.28 -0.000362 0.09 179.37 |
|
492. D(C 17,C 39,C 38,C 14) 7.03 0.000994 -0.30 6.74 |
|
493. D(C 40,C 39,C 17,C 18) -13.73 -0.000562 0.18 -13.55 |
|
494. D(C 40,C 39,C 17,C 16) 168.10 -0.001026 0.30 168.41 |
|
495. D(C 38,C 39,C 17,C 18) 172.84 0.000332 -0.07 172.77 |
|
496. D(C 40,C 39,C 38,C 37) 5.87 0.000552 -0.17 5.70 |
|
497. D(C 38,C 39,C 17,C 16) -5.33 -0.000133 0.05 -5.28 |
|
498. D(C 41,C 40,C 20,C 21) 5.84 0.000863 -0.25 5.59 |
|
499. D(C 41,C 40,C 20,C 19) -172.77 -0.000283 0.07 -172.69 |
|
500. D(C 39,C 40,C 20,C 21) -168.16 0.001885 -0.55 -168.71 |
|
501. D(C 39,C 40,C 20,C 19) 13.23 0.000739 -0.22 13.00 |
|
502. D(C 41,C 40,C 39,C 38) 0.62 -0.000171 0.04 0.66 |
|
503. D(C 41,C 40,C 39,C 17) -172.72 0.000840 -0.24 -172.96 |
|
504. D(C 20,C 40,C 39,C 38) 174.57 -0.001252 0.35 174.92 |
|
505. D(C 20,C 40,C 39,C 17) 1.22 -0.000242 0.07 1.30 |
|
506. D(C 42,C 41,C 40,C 39) 168.58 -0.002787 0.84 169.42 |
|
507. D(C 42,C 41,C 40,C 20) -5.48 -0.001783 0.55 -4.93 |
|
508. D(C 36,C 41,C 40,C 39) -7.99 -0.000437 0.15 -7.84 |
|
509. D(C 36,C 41,C 40,C 20) 177.95 0.000566 -0.14 177.81 |
|
510. D(C 42,C 41,C 36,C 37) -167.58 0.003293 -0.97 -168.54 |
|
511. D(C 42,C 41,C 36,C 34) 4.73 0.000956 -0.26 4.48 |
|
512. D(C 40,C 41,C 36,C 37) 8.96 0.000864 -0.26 8.70 |
|
513. D(C 40,C 41,C 36,C 34) -178.73 -0.001473 0.45 -178.28 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000102 0.00 -0.79 |
|
515. D(C 22,C 42,C 41,C 40) -0.69 0.000531 -0.17 -0.86 |
|
516. D(C 22,C 42,C 41,C 36) 175.84 -0.001923 0.56 176.40 |
|
517. D(C 41,C 42,C 30,C 31) -3.12 -0.000976 0.30 -2.82 |
|
518. D(C 41,C 42,C 30,C 29) 173.54 -0.004050 1.25 174.78 |
|
519. D(C 22,C 42,C 30,C 31) -179.83 0.000753 -0.22 -180.05 |
|
520. D(C 22,C 42,C 30,C 29) -3.17 -0.002322 0.72 -2.45 |
|
521. D(C 41,C 42,C 22,C 23) -174.68 0.002714 -0.79 -175.46 |
|
522. D(C 41,C 42,C 22,C 21) 6.45 0.001664 -0.49 5.96 |
|
523. D(C 30,C 42,C 22,C 23) 2.03 0.000962 -0.26 1.77 |
|
524. D(C 30,C 42,C 41,C 40) -177.33 0.002352 -0.72 -178.05 |
|
525. D(C 30,C 42,C 22,C 21) -176.84 -0.000088 0.04 -176.80 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 10 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.041474 -2.750531 3.849524 |
|
C 5.789187 -1.530264 3.345569 |
|
C 6.902050 -0.507728 3.183951 |
|
C 6.866837 0.614107 2.114828 |
|
C 8.290081 1.266592 2.057720 |
|
C 9.147649 0.283515 1.336873 |
|
C 10.288414 0.215657 0.542207 |
|
C 10.634785 -1.105350 -0.136381 |
|
C 11.753173 -0.801400 -1.146512 |
|
C 13.002920 -0.429451 -0.361838 |
|
C 12.743614 0.760038 0.523181 |
|
C 13.796402 1.306853 1.314873 |
|
C 14.970819 1.874515 0.575436 |
|
C 16.344296 1.641247 1.209678 |
|
C 16.327825 1.215433 2.650610 |
|
C 17.547635 1.072865 3.283457 |
|
C 17.619234 0.630018 4.593918 |
|
C 16.479483 0.252781 5.273894 |
|
C 16.627058 -0.171517 6.706856 |
|
C 15.387990 -0.786957 7.367104 |
|
C 14.181386 -0.958306 6.490701 |
|
C 13.161715 -1.736036 6.954338 |
|
C 11.964835 -1.929366 6.223727 |
|
C 10.953631 -2.784968 6.651277 |
|
C 9.778362 -2.965920 5.917164 |
|
C 8.733805 -3.860148 6.264294 |
|
C 7.563480 -3.940842 5.556541 |
|
C 7.327967 -3.068501 4.472123 |
|
C 8.377112 -2.264836 4.075012 |
|
C 9.600773 -2.174466 4.745927 |
|
C 10.616207 -1.290262 4.309900 |
|
C 10.435829 -0.539341 3.092600 |
|
C 9.294647 -0.756413 2.375712 |
|
C 8.105117 -1.438422 2.881251 |
|
C 11.521801 0.288819 2.571277 |
|
C 11.506868 0.715050 1.214962 |
|
C 12.743643 0.320209 3.275048 |
|
C 13.874116 0.921229 2.657024 |
|
C 15.151589 0.868495 3.329151 |
|
C 15.233560 0.313865 4.630086 |
|
C 14.081979 -0.303920 5.230269 |
|
C 12.878277 -0.370758 4.522365 |
|
C 11.809886 -1.176212 5.019379 |
|
H 5.246421 -3.480247 3.920821 |
|
H 4.770759 -1.214051 3.171200 |
|
H 6.964620 -0.002695 4.161350 |
|
H 6.144299 1.394274 2.353680 |
|
H 6.585588 0.155224 1.164784 |
|
H 8.572984 1.144451 3.123063 |
|
H 8.407051 2.349130 2.011664 |
|
H 9.764123 -1.524994 -0.645716 |
|
H 10.977308 -1.861084 0.579850 |
|
H 11.946076 -1.665253 -1.785286 |
|
H 11.450989 0.037103 -1.775813 |
|
H 13.193652 -1.243843 0.348237 |
|
H 13.897980 -0.326460 -0.977773 |
|
H 14.800960 2.948916 0.444452 |
|
H 14.956625 1.455789 -0.434980 |
|
H 16.874495 0.868537 0.642364 |
|
H 16.944063 2.551353 1.128060 |
|
H 18.456451 1.299725 2.744228 |
|
H 18.580768 0.561346 5.083128 |
|
H 16.909177 0.726582 7.267981 |
|
H 17.478664 -0.852427 6.786008 |
|
H 15.640674 -1.749894 7.816569 |
|
H 15.087933 -0.134971 8.195734 |
|
H 13.257960 -2.220277 7.917242 |
|
H 11.071479 -3.303835 7.593667 |
|
H 8.845921 -4.452585 7.162327 |
|
H 6.801027 -4.647527 5.853584 |
|
H 7.743132 -2.081173 2.057899 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.416732 -5.197749 7.274547 |
|
1 C 6.0000 0 12.011 10.939979 -2.891780 6.322208 |
|
2 C 6.0000 0 12.011 13.042984 -0.959467 6.016795 |
|
3 C 6.0000 0 12.011 12.976441 1.160493 3.996446 |
|
4 C 6.0000 0 12.011 15.665983 2.393513 3.888528 |
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5 C 6.0000 0 12.011 17.286551 0.535766 2.526325 |
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6 C 6.0000 0 12.011 19.442285 0.407532 1.024623 |
|
7 C 6.0000 0 12.011 20.096831 -2.088809 -0.257724 |
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8 C 6.0000 0 12.011 22.210279 -1.514427 -2.166594 |
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9 C 6.0000 0 12.011 24.571958 -0.811545 -0.683774 |
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10 C 6.0000 0 12.011 24.081940 1.436264 0.988668 |
|
11 C 6.0000 0 12.011 26.071421 2.469594 2.484751 |
|
12 C 6.0000 0 12.011 28.290747 3.542319 1.087416 |
|
13 C 6.0000 0 12.011 30.886243 3.101507 2.285961 |
|
14 C 6.0000 0 12.011 30.855117 2.296835 5.008928 |
|
15 C 6.0000 0 12.011 33.160224 2.027421 6.204834 |
|
16 C 6.0000 0 12.011 33.295526 1.190562 8.681248 |
|
17 C 6.0000 0 12.011 31.141710 0.477686 9.966216 |
|
18 C 6.0000 0 12.011 31.420586 -0.324121 12.674121 |
|
19 C 6.0000 0 12.011 29.079087 -1.487133 13.921809 |
|
20 C 6.0000 0 12.011 26.798936 -1.810936 12.265647 |
|
21 C 6.0000 0 12.011 24.872036 -3.280633 13.141795 |
|
22 C 6.0000 0 12.011 22.610261 -3.645974 11.761140 |
|
23 C 6.0000 0 12.011 20.699363 -5.262827 12.569091 |
|
24 C 6.0000 0 12.011 18.478426 -5.604777 11.181819 |
|
25 C 6.0000 0 12.011 16.504499 -7.294622 11.837800 |
|
26 C 6.0000 0 12.011 14.292906 -7.447113 10.500340 |
|
27 C 6.0000 0 12.011 13.847851 -5.798627 8.451087 |
|
28 C 6.0000 0 12.011 15.830447 -4.279920 7.700657 |
|
29 C 6.0000 0 12.011 18.142832 -4.109145 8.968502 |
|
30 C 6.0000 0 12.011 20.061723 -2.438242 8.144530 |
|
31 C 6.0000 0 12.011 19.720859 -1.019207 5.844168 |
|
32 C 6.0000 0 12.011 17.564337 -1.429413 4.489445 |
|
33 C 6.0000 0 12.011 15.316451 -2.718224 5.444774 |
|
34 C 6.0000 0 12.011 21.773049 0.545789 4.859009 |
|
35 C 6.0000 0 12.011 21.744829 1.351249 2.295945 |
|
36 C 6.0000 0 12.011 24.081996 0.605107 6.188944 |
|
37 C 6.0000 0 12.011 26.218279 1.740871 5.021048 |
|
38 C 6.0000 0 12.011 28.632354 1.641217 6.291184 |
|
39 C 6.0000 0 12.011 28.787256 0.593119 8.749594 |
|
40 C 6.0000 0 12.011 26.611083 -0.574325 9.883777 |
|
41 C 6.0000 0 12.011 24.336417 -0.700631 8.546031 |
|
42 C 6.0000 0 12.011 22.317451 -2.222718 9.485252 |
|
43 H 1.0000 0 1.008 9.914299 -6.576713 7.409279 |
|
44 H 1.0000 0 1.008 9.015428 -2.294223 5.992699 |
|
45 H 1.0000 0 1.008 13.161224 -0.005093 7.863812 |
|
46 H 1.0000 0 1.008 11.611042 2.634796 4.447811 |
|
47 H 1.0000 0 1.008 12.444958 0.293331 2.201123 |
|
48 H 1.0000 0 1.008 16.200592 2.162699 5.901735 |
|
49 H 1.0000 0 1.008 15.887025 4.439212 3.801494 |
|
50 H 1.0000 0 1.008 18.451518 -2.881821 -1.220227 |
|
51 H 1.0000 0 1.008 20.744106 -3.516939 1.095758 |
|
52 H 1.0000 0 1.008 22.574812 -3.146873 -3.373701 |
|
53 H 1.0000 0 1.008 21.639233 0.070114 -3.355800 |
|
54 H 1.0000 0 1.008 24.932389 -2.350522 0.658073 |
|
55 H 1.0000 0 1.008 26.263376 -0.616919 -1.847723 |
|
56 H 1.0000 0 1.008 27.969760 5.572644 0.839892 |
|
57 H 1.0000 0 1.008 28.263926 2.751042 -0.821994 |
|
58 H 1.0000 0 1.008 31.888174 1.641298 1.213891 |
|
59 H 1.0000 0 1.008 32.019638 4.821359 2.131724 |
|
60 H 1.0000 0 1.008 34.877638 2.456125 5.185840 |
|
61 H 1.0000 0 1.008 35.112563 1.060791 9.605721 |
|
62 H 1.0000 0 1.008 31.953713 1.373041 13.734493 |
|
63 H 1.0000 0 1.008 33.029887 -1.610853 12.823698 |
|
64 H 1.0000 0 1.008 29.556590 -3.306820 14.771174 |
|
65 H 1.0000 0 1.008 28.512061 -0.255059 15.487692 |
|
66 H 1.0000 0 1.008 25.053914 -4.195715 14.961419 |
|
67 H 1.0000 0 1.008 20.922064 -6.243343 14.349952 |
|
68 H 1.0000 0 1.008 16.716369 -8.414166 13.534836 |
|
69 H 1.0000 0 1.008 12.852078 -8.782552 11.061670 |
|
70 H 1.0000 0 1.008 14.632399 -3.932846 3.888865 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:15.991 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.70864966615883 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.1847382 -0.108185E+03 0.185E-01 0.64 0.0 T |
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2 -108.1844021 0.336132E-03 0.132E-01 0.63 1.0 T |
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3 -108.1817208 0.268123E-02 0.229E-01 0.65 1.0 T |
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4 -108.1841703 -0.244946E-02 0.795E-02 0.64 1.0 T |
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5 -108.1848193 -0.649027E-03 0.111E-02 0.64 1.1 T |
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6 -108.1848298 -0.104468E-04 0.410E-03 0.63 2.9 T |
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7 -108.1848305 -0.728281E-06 0.199E-03 0.63 5.9 T |
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8 -108.1848306 -0.107922E-06 0.626E-04 0.63 19.0 T |
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9 -108.1848306 -0.165690E-07 0.263E-04 0.63 45.1 T |
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|
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*** convergence criteria satisfied after 9 iterations *** |
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|
|
# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6570841 -17.8802 |
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... ... ... ... |
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94 2.0000 -0.3851701 -10.4810 |
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95 2.0000 -0.3827271 -10.4145 |
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96 2.0000 -0.3655083 -9.9460 |
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97 2.0000 -0.3600027 -9.7962 |
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98 2.0000 -0.3494128 -9.5080 |
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99 2.0000 -0.3298297 -8.9751 |
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100 2.0000 -0.3114909 -8.4761 (HOMO) |
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101 0.0000 -0.2882082 -7.8425 (LUMO) |
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102 -0.2750288 -7.4839 |
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103 -0.2520408 -6.8584 |
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104 -0.2390256 -6.5042 |
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105 -0.2382624 -6.4835 |
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... ... ... |
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200 0.7436219 20.2350 |
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------------------------------------------------------------- |
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HL-Gap 0.0232827 Eh 0.6336 eV |
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Fermi-level -0.2998495 Eh -8.1593 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.173 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.380%) |
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Dispersion ... 0 min, 0.002 sec ( 0.997%) |
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classical contributions ... 0 min, 0.000 sec ( 0.218%) |
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integral evaluation ... 0 min, 0.024 sec ( 13.778%) |
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iterations ... 0 min, 0.071 sec ( 41.358%) |
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molecular gradient ... 0 min, 0.074 sec ( 42.767%) |
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printout ... 0 min, 0.001 sec ( 0.492%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.302165018332 Eh :: |
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:: gradient norm 0.075870551018 Eh/a0 :: |
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:: HOMO-LUMO gap 0.633555221794 eV :: |
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::.................................................:: |
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:: SCC energy -108.184830625118 Eh :: |
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:: -> isotropic ES 0.006173096616 Eh :: |
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:: -> anisotropic ES 0.012387424097 Eh :: |
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:: -> anisotropic XC 0.048361045825 Eh :: |
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:: -> dispersion -0.115053620126 Eh :: |
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:: repulsion energy 1.881413144702 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000009 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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|
------------------------------------------------- |
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| TOTAL ENERGY -106.302165018332 Eh | |
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| GRADIENT NORM 0.075870551018 Eh/α | |
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| HOMO-LUMO GAP 0.633555221794 eV | |
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------------------------------------------------- |
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|
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:16.196 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.205 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.204 sec |
|
* ratio c/w: 0.997 speedup |
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SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* ratio c/w: 0.996 speedup |
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|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.302165018330 |
|
------------------------- -------------------- |
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|
|
------------------------------------------------------------------------------ |
|
ORCA GEOMETRY RELAXATION STEP |
|
------------------------------------------------------------------------------ |
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|
|
Reading the OPT-File .... done |
|
Getting information on internals .... done |
|
Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
|
Validating the new internal coordinates .... (new redundants).... done |
|
Calculating the B-matrix .... done |
|
Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
|
Projecting the internal gradient .... done |
|
Number of atoms .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.302165018 Eh |
|
Current gradient norm .... 0.075870551 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.769405515 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.042251765 0.007885962 0.009713641 0.012006806 0.012456136 |
|
Length of the computed step .... 0.830200233 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.042252 |
|
iter: 1 x= -0.068644 g= 22.704962 f(x)= 0.599232 |
|
iter: 2 x= -0.100673 g= 7.665893 f(x)= 0.245533 |
|
iter: 3 x= -0.130659 g= 3.002536 f(x)= 0.090034 |
|
iter: 4 x= -0.147112 g= 1.535213 f(x)= 0.025259 |
|
iter: 5 x= -0.150340 g= 1.123142 f(x)= 0.003625 |
|
iter: 6 x= -0.150437 g= 1.060226 f(x)= 0.000103 |
|
iter: 7 x= -0.150437 g= 1.058409 f(x)= 0.000000 |
|
iter: 8 x= -0.150437 g= 1.058407 f(x)= 0.000000 |
|
iter: 9 x= -0.150437 g= 1.058407 f(x)= 0.000000 |
|
The output lambda is .... -0.150437 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0734109617 RMS(Int)= 0.2738571602 |
|
Iter 1: RMS(Cart)= 0.0020161086 RMS(Int)= 0.0007036594 |
|
Iter 2: RMS(Cart)= 0.0001099756 RMS(Int)= 0.0000349669 |
|
Iter 3: RMS(Cart)= 0.0000073212 RMS(Int)= 0.0000029461 |
|
Iter 4: RMS(Cart)= 0.0000005081 RMS(Int)= 0.0000001971 |
|
Iter 5: RMS(Cart)= 0.0000000372 RMS(Int)= 0.0000000153 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0163559455 0.0000050000 NO |
|
RMS gradient 0.0022442971 0.0001000000 NO |
|
MAX gradient 0.0132156243 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0780352261 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0057 Max(Angles) 1.64 |
|
Max(Dihed) 4.47 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3441 0.000211 -0.0010 1.3432 |
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2. B(C 2,C 1) 1.5199 0.000255 -0.0010 1.5190 |
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3. B(C 3,C 2) 1.5501 0.001953 -0.0048 1.5453 |
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4. B(C 4,C 3) 1.5667 0.000800 -0.0023 1.5644 |
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5. B(C 5,C 4) 1.4905 -0.000273 0.0009 1.4914 |
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6. B(C 6,C 5) 1.3919 0.000015 -0.0005 1.3914 |
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7. B(C 7,C 6) 1.5250 0.001100 -0.0028 1.5222 |
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8. B(C 8,C 7) 1.5374 -0.000050 0.0001 1.5375 |
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9. B(C 9,C 8) 1.5218 0.000654 -0.0007 1.5212 |
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10. B(C 10,C 9) 1.5051 -0.000499 0.0015 1.5066 |
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11. B(C 11,C 10) 1.4262 0.003408 -0.0057 1.4205 |
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12. B(C 12,C 11) 1.4994 -0.000744 0.0017 1.5011 |
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13. B(C 13,C 12) 1.5307 0.000473 -0.0010 1.5297 |
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14. B(C 14,C 13) 1.5026 -0.000009 0.0000 1.5027 |
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15. B(C 15,C 14) 1.3816 -0.000004 0.0000 1.3816 |
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16. B(C 16,C 15) 1.3851 0.000167 -0.0004 1.3847 |
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17. B(C 17,C 16) 1.3797 -0.000338 0.0007 1.3804 |
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18. B(C 18,C 17) 1.5017 0.000041 -0.0001 1.5016 |
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19. B(C 19,C 18) 1.5330 0.000109 -0.0004 1.5325 |
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20. B(C 20,C 19) 1.5011 -0.000415 0.0008 1.5019 |
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21. B(C 21,C 20) 1.3637 -0.000190 0.0001 1.3638 |
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22. B(C 22,C 21) 1.4155 -0.000497 0.0008 1.4163 |
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23. B(C 23,C 22) 1.3919 -0.000540 0.0005 1.3924 |
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24. B(C 24,C 23) 1.3975 -0.000377 0.0003 1.3978 |
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25. B(C 25,C 24) 1.4182 -0.000477 0.0006 1.4188 |
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26. B(C 26,C 25) 1.3701 0.000009 -0.0004 1.3697 |
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27. B(C 27,C 26) 1.4115 0.000279 -0.0010 1.4105 |
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28. B(C 27,C 0) 1.4642 0.000004 -0.0004 1.4638 |
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29. B(C 28,C 27) 1.3800 0.000391 -0.0001 1.3799 |
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30. B(C 29,C 28) 1.3984 -0.000642 0.0013 1.3997 |
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31. B(C 29,C 24) 1.4247 0.000841 -0.0017 1.4230 |
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32. B(C 30,C 29) 1.4153 -0.000259 0.0004 1.4157 |
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33. B(C 31,C 30) 1.4416 0.000089 -0.0001 1.4415 |
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34. B(C 32,C 31) 1.3650 -0.000733 0.0013 1.3663 |
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35. B(C 32,C 5) 1.4772 0.003809 -0.0042 1.4731 |
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36. B(C 33,C 32) 1.4614 -0.000023 0.0006 1.4620 |
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37. B(C 33,C 28) 1.4772 -0.000009 0.0005 1.4776 |
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38. B(C 33,C 2) 1.5509 -0.000844 0.0020 1.5528 |
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39. B(C 34,C 31) 1.4618 -0.000892 0.0022 1.4641 |
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40. B(C 35,C 34) 1.4218 0.000859 -0.0014 1.4204 |
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41. B(C 35,C 10) 1.4178 0.001356 -0.0023 1.4155 |
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42. B(C 35,C 6) 1.4787 0.001613 -0.0026 1.4761 |
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43. B(C 36,C 34) 1.4104 0.000707 -0.0016 1.4088 |
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44. B(C 37,C 36) 1.4217 0.000115 -0.0002 1.4214 |
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45. B(C 37,C 11) 1.3986 0.000178 -0.0005 1.3981 |
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46. B(C 38,C 37) 1.4445 0.000469 -0.0005 1.4440 |
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47. B(C 38,C 14) 1.4015 -0.000045 0.0000 1.4016 |
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48. B(C 39,C 38) 1.4166 0.000194 -0.0005 1.4161 |
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49. B(C 39,C 17) 1.4038 0.000213 -0.0005 1.4033 |
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50. B(C 40,C 39) 1.4381 -0.000462 0.0010 1.4390 |
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51. B(C 40,C 20) 1.4237 0.000287 -0.0007 1.4229 |
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52. B(C 41,C 40) 1.3980 0.000358 -0.0009 1.3972 |
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53. B(C 41,C 36) 1.4323 0.000316 -0.0003 1.4319 |
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54. B(C 42,C 41) 1.4273 -0.000309 0.0004 1.4277 |
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55. B(C 42,C 30) 1.3933 -0.000447 0.0009 1.3942 |
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56. B(C 42,C 22) 1.4289 0.000837 -0.0018 1.4271 |
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57. B(H 43,C 0) 1.0815 0.000002 -0.0000 1.0815 |
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58. B(H 44,C 1) 1.0806 -0.000019 -0.0000 1.0805 |
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59. B(H 45,C 2) 1.1019 0.000020 -0.0001 1.1019 |
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60. B(H 46,C 3) 1.0899 -0.000175 0.0004 1.0902 |
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61. B(H 47,C 3) 1.0919 -0.000037 0.0001 1.0920 |
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62. B(H 48,C 4) 1.1090 0.000504 -0.0013 1.1077 |
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63. B(H 49,C 4) 1.0898 0.000275 -0.0007 1.0891 |
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64. B(H 50,C 7) 1.0925 0.000010 -0.0000 1.0925 |
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65. B(H 51,C 7) 1.0961 -0.000067 0.0001 1.0962 |
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66. B(H 52,C 8) 1.0916 -0.000055 0.0001 1.0917 |
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67. B(H 53,C 8) 1.0911 -0.000067 0.0002 1.0912 |
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68. B(H 54,C 9) 1.0972 -0.000116 0.0002 1.0974 |
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69. B(H 55,C 9) 1.0914 0.000163 -0.0004 1.0909 |
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70. B(H 56,C 12) 1.0956 -0.000122 0.0003 1.0959 |
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71. B(H 57,C 12) 1.0938 0.000338 -0.0008 1.0930 |
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72. B(H 58,C 13) 1.0955 0.000030 -0.0001 1.0954 |
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73. B(H 59,C 13) 1.0930 -0.000090 0.0002 1.0932 |
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74. B(H 60,C 15) 1.0808 -0.000096 0.0001 1.0810 |
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75. B(H 61,C 16) 1.0810 -0.000023 0.0000 1.0810 |
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76. B(H 62,C 18) 1.0959 0.000010 -0.0001 1.0959 |
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77. B(H 63,C 18) 1.0932 -0.000001 -0.0000 1.0932 |
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78. B(H 64,C 19) 1.0923 -0.000034 0.0001 1.0924 |
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79. B(H 65,C 19) 1.0962 0.000063 -0.0002 1.0961 |
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80. B(H 66,C 21) 1.0821 0.000069 -0.0002 1.0818 |
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81. B(H 67,C 23) 1.0822 0.000230 -0.0006 1.0816 |
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82. B(H 68,C 25) 1.0817 0.000163 -0.0004 1.0813 |
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83. B(H 69,C 26) 1.0812 -0.000016 0.0000 1.0812 |
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84. B(H 70,C 33) 1.1055 0.000249 -0.0006 1.1048 |
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85. A(C 1,C 0,C 27) 121.43 0.000678 -0.15 121.28 |
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86. A(C 27,C 0,H 43) 118.12 -0.000162 0.03 118.15 |
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87. A(C 1,C 0,H 43) 119.95 -0.000530 0.12 120.08 |
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88. A(C 0,C 1,C 2) 120.88 0.000497 -0.14 120.74 |
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89. A(C 0,C 1,H 44) 120.20 -0.000539 0.14 120.35 |
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90. A(C 2,C 1,H 44) 118.43 0.000188 -0.05 118.38 |
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91. A(C 33,C 2,H 45) 113.84 0.000683 -0.27 113.57 |
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92. A(C 3,C 2,C 33) 108.50 0.000056 0.06 108.56 |
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93. A(C 1,C 2,H 45) 104.81 -0.000219 0.10 104.91 |
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94. A(C 1,C 2,C 33) 100.66 -0.001297 0.37 101.04 |
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95. A(C 1,C 2,C 3) 122.93 0.001858 -0.58 122.35 |
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96. A(C 3,C 2,H 45) 106.34 -0.000954 0.26 106.60 |
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97. A(C 2,C 3,C 4) 107.81 0.000177 0.01 107.82 |
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98. A(C 4,C 3,H 46) 108.19 0.000744 -0.18 108.01 |
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99. A(C 2,C 3,H 47) 107.57 0.000282 -0.05 107.52 |
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100. A(C 4,C 3,H 47) 112.17 -0.000895 0.17 112.34 |
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101. A(C 2,C 3,H 46) 112.46 -0.000560 0.11 112.56 |
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102. A(H 46,C 3,H 47) 108.71 0.000208 -0.05 108.66 |
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103. A(C 3,C 4,H 48) 98.68 -0.003601 1.19 99.87 |
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104. A(C 3,C 4,H 49) 120.85 0.003986 -1.17 119.68 |
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105. A(C 5,C 4,H 48) 104.19 0.000220 0.16 104.35 |
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106. A(C 3,C 4,C 5) 105.40 -0.000417 0.08 105.48 |
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107. A(H 48,C 4,H 49) 97.04 -0.004694 1.51 98.55 |
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108. A(C 5,C 4,H 49) 124.96 0.001281 -0.46 124.49 |
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109. A(C 4,C 5,C 6) 141.24 0.005763 -1.64 139.60 |
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110. A(C 4,C 5,C 32) 100.46 -0.002607 0.82 101.28 |
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111. A(C 6,C 5,C 32) 106.60 -0.004515 1.29 107.89 |
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112. A(C 7,C 6,C 35) 107.93 -0.001061 0.34 108.26 |
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113. A(C 5,C 6,C 35) 113.52 -0.001022 0.23 113.75 |
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114. A(C 5,C 6,C 7) 118.84 -0.000622 0.38 119.22 |
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115. A(C 6,C 7,H 51) 112.18 -0.001257 0.43 112.61 |
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116. A(C 8,C 7,H 50) 110.45 0.000858 -0.24 110.20 |
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117. A(C 6,C 7,H 50) 111.05 0.000373 -0.15 110.90 |
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118. A(C 6,C 7,C 8) 106.64 0.002530 -0.80 105.84 |
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119. A(H 50,C 7,H 51) 106.79 -0.000596 0.21 107.00 |
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120. A(C 8,C 7,H 51) 109.77 -0.001940 0.57 110.35 |
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121. A(C 7,C 8,C 9) 107.88 -0.001180 0.39 108.27 |
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122. A(C 9,C 8,H 52) 110.49 0.000206 -0.09 110.40 |
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123. A(C 7,C 8,H 52) 110.89 0.000147 -0.03 110.86 |
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124. A(C 9,C 8,H 53) 109.69 -0.000271 0.08 109.78 |
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125. A(H 52,C 8,H 53) 108.64 0.000009 -0.02 108.62 |
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126. A(C 7,C 8,H 53) 109.23 0.001099 -0.34 108.90 |
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127. A(C 8,C 9,H 55) 113.93 0.000954 -0.30 113.62 |
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128. A(C 10,C 9,H 55) 113.49 -0.001493 0.40 113.88 |
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129. A(C 8,C 9,C 10) 110.78 -0.001245 0.49 111.28 |
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130. A(C 10,C 9,H 54) 103.65 0.002150 -0.65 103.00 |
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131. A(C 8,C 9,H 54) 107.16 0.000615 -0.21 106.95 |
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132. A(H 54,C 9,H 55) 107.02 -0.000693 0.18 107.20 |
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133. A(C 11,C 10,C 35) 112.66 -0.001289 0.42 113.07 |
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134. A(C 9,C 10,C 35) 114.34 -0.000663 0.30 114.64 |
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135. A(C 9,C 10,C 11) 120.15 -0.002161 0.78 120.93 |
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136. A(C 10,C 11,C 37) 117.90 -0.002184 0.71 118.62 |
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137. A(C 12,C 11,C 37) 122.28 0.000817 -0.20 122.08 |
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138. A(C 10,C 11,C 12) 116.72 -0.000628 0.25 116.97 |
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139. A(H 56,C 12,H 57) 105.25 -0.000607 0.19 105.43 |
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140. A(C 13,C 12,H 57) 109.64 -0.000395 0.14 109.77 |
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141. A(C 11,C 12,C 13) 116.15 -0.000443 0.10 116.25 |
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142. A(C 11,C 12,H 57) 107.48 -0.000549 0.20 107.68 |
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143. A(C 13,C 12,H 56) 109.76 0.000913 -0.27 109.49 |
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144. A(C 11,C 12,H 56) 107.99 0.001041 -0.33 107.66 |
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145. A(C 12,C 13,C 14) 115.51 0.000325 -0.09 115.42 |
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146. A(H 58,C 13,H 59) 106.44 0.000057 -0.01 106.43 |
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147. A(C 12,C 13,H 59) 109.54 0.000071 -0.04 109.50 |
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148. A(C 14,C 13,H 59) 108.28 0.000779 -0.22 108.05 |
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149. A(C 14,C 13,H 58) 107.58 -0.000465 0.13 107.71 |
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150. A(C 12,C 13,H 58) 109.10 -0.000788 0.24 109.34 |
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151. A(C 13,C 14,C 15) 117.31 -0.000200 0.06 117.37 |
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152. A(C 15,C 14,C 38) 119.58 0.000003 -0.01 119.58 |
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153. A(C 13,C 14,C 38) 122.93 0.000107 -0.02 122.91 |
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154. A(C 14,C 15,C 16) 120.80 -0.000188 0.06 120.85 |
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155. A(C 16,C 15,H 60) 119.71 0.000003 -0.00 119.71 |
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156. A(C 14,C 15,H 60) 119.49 0.000177 -0.05 119.44 |
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157. A(C 15,C 16,H 61) 119.63 -0.000256 0.07 119.71 |
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158. A(C 17,C 16,H 61) 119.63 0.000171 -0.05 119.58 |
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159. A(C 15,C 16,C 17) 120.73 0.000069 -0.02 120.71 |
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160. A(C 18,C 17,C 39) 122.49 -0.000422 0.13 122.62 |
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161. A(C 16,C 17,C 39) 119.69 0.000298 -0.09 119.60 |
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162. A(C 16,C 17,C 18) 117.80 0.000134 -0.05 117.75 |
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163. A(C 19,C 18,H 62) 108.45 0.000013 0.00 108.46 |
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164. A(C 19,C 18,H 63) 110.39 -0.000106 0.01 110.40 |
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165. A(H 62,C 18,H 63) 105.83 -0.000288 0.09 105.92 |
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166. A(C 17,C 18,H 63) 108.76 0.000124 -0.04 108.72 |
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167. A(C 17,C 18,H 62) 106.40 0.000045 -0.01 106.39 |
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168. A(C 17,C 18,C 19) 116.42 0.000170 -0.04 116.38 |
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169. A(C 20,C 19,H 65) 106.81 0.000393 -0.10 106.71 |
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170. A(C 20,C 19,H 64) 109.00 0.000669 -0.19 108.81 |
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171. A(C 18,C 19,C 20) 116.36 0.000048 -0.02 116.34 |
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172. A(C 18,C 19,H 64) 110.13 -0.000418 0.10 110.23 |
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173. A(H 64,C 19,H 65) 106.06 -0.000073 0.03 106.08 |
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174. A(C 18,C 19,H 65) 107.94 -0.000626 0.19 108.13 |
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175. A(C 19,C 20,C 21) 117.88 -0.000034 -0.03 117.85 |
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176. A(C 21,C 20,C 40) 120.73 0.000374 -0.08 120.65 |
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177. A(C 19,C 20,C 40) 121.37 -0.000317 0.11 121.48 |
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178. A(C 20,C 21,C 22) 122.32 0.000132 -0.04 122.28 |
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179. A(C 22,C 21,H 66) 118.25 0.000268 -0.06 118.19 |
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180. A(C 20,C 21,H 66) 119.42 -0.000387 0.11 119.53 |
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181. A(C 21,C 22,C 23) 122.66 0.001114 -0.35 122.31 |
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182. A(C 23,C 22,C 42) 120.27 -0.000429 0.15 120.42 |
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183. A(C 21,C 22,C 42) 117.05 -0.000666 0.20 117.24 |
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184. A(C 22,C 23,C 24) 121.95 0.001006 -0.28 121.67 |
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185. A(C 24,C 23,H 67) 119.14 -0.000665 0.19 119.33 |
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186. A(C 22,C 23,H 67) 118.89 -0.000295 0.08 118.97 |
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187. A(C 23,C 24,C 29) 117.69 -0.000681 0.21 117.90 |
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188. A(C 23,C 24,C 25) 124.92 0.001546 -0.47 124.45 |
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189. A(C 25,C 24,C 29) 117.37 -0.000851 0.26 117.63 |
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190. A(C 24,C 25,C 26) 122.67 0.000834 -0.23 122.44 |
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191. A(C 26,C 25,H 68) 119.02 -0.001154 0.31 119.33 |
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192. A(C 24,C 25,H 68) 118.18 0.000343 -0.09 118.09 |
|
193. A(C 25,C 26,C 27) 120.20 0.000074 0.00 120.20 |
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194. A(C 27,C 26,H 69) 119.82 0.000196 -0.04 119.78 |
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195. A(C 25,C 26,H 69) 119.93 -0.000307 0.05 119.98 |
|
196. A(C 26,C 27,C 28) 117.01 -0.001104 0.32 117.33 |
|
197. A(C 0,C 27,C 28) 114.78 -0.001004 0.25 115.03 |
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198. A(C 0,C 27,C 26) 127.41 0.002143 -0.57 126.84 |
|
199. A(C 29,C 28,C 33) 120.84 0.000007 0.01 120.85 |
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200. A(C 27,C 28,C 33) 114.73 -0.000956 0.30 115.03 |
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201. A(C 27,C 28,C 29) 124.39 0.000999 -0.32 124.07 |
|
202. A(C 28,C 29,C 30) 121.36 0.000521 -0.14 121.21 |
|
203. A(C 24,C 29,C 30) 120.72 -0.000422 0.11 120.84 |
|
204. A(C 24,C 29,C 28) 117.88 -0.000042 0.01 117.89 |
|
205. A(C 31,C 30,C 42) 119.64 -0.000728 0.22 119.86 |
|
206. A(C 29,C 30,C 42) 120.59 0.000901 -0.27 120.32 |
|
207. A(C 29,C 30,C 31) 119.72 -0.000273 0.09 119.82 |
|
208. A(C 32,C 31,C 34) 121.59 -0.000802 0.24 121.83 |
|
209. A(C 30,C 31,C 34) 120.22 0.001217 -0.32 119.90 |
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210. A(C 30,C 31,C 32) 117.73 -0.000691 0.19 117.91 |
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211. A(C 31,C 32,C 33) 124.96 0.001224 -0.33 124.63 |
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212. A(C 5,C 32,C 33) 119.39 -0.001891 0.48 119.87 |
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213. A(C 5,C 32,C 31) 109.91 0.001513 -0.45 109.47 |
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214. A(C 28,C 33,C 32) 113.00 -0.001174 0.31 113.31 |
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215. A(C 2,C 33,C 32) 114.76 0.001464 -0.45 114.32 |
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216. A(C 2,C 33,C 28) 108.71 0.001935 -0.58 108.13 |
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217. A(C 32,C 33,H 70) 106.27 -0.002281 0.71 106.99 |
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218. A(C 28,C 33,H 70) 109.69 -0.000080 0.05 109.74 |
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219. A(C 2,C 33,H 70) 103.90 0.000054 0.01 103.91 |
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220. A(C 35,C 34,C 36) 118.58 0.000128 0.03 118.61 |
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221. A(C 31,C 34,C 36) 118.57 -0.000488 0.09 118.66 |
|
222. A(C 31,C 34,C 35) 120.15 -0.000762 0.26 120.41 |
|
223. A(C 10,C 35,C 34) 117.76 -0.001690 0.53 118.29 |
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224. A(C 6,C 35,C 34) 109.96 0.000239 0.03 109.99 |
|
225. A(C 6,C 35,C 10) 120.50 -0.001513 0.48 120.98 |
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226. A(C 37,C 36,C 41) 120.52 0.000569 -0.17 120.35 |
|
227. A(C 34,C 36,C 41) 120.35 -0.000763 0.22 120.57 |
|
228. A(C 34,C 36,C 37) 118.77 -0.000019 0.02 118.80 |
|
229. A(C 36,C 37,C 38) 119.05 -0.000463 0.10 119.15 |
|
230. A(C 11,C 37,C 38) 120.38 -0.000209 0.04 120.42 |
|
231. A(C 11,C 37,C 36) 119.31 0.000337 -0.03 119.28 |
|
232. A(C 37,C 38,C 39) 119.52 -0.000133 0.05 119.58 |
|
233. A(C 14,C 38,C 39) 119.54 0.000251 -0.07 119.47 |
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234. A(C 14,C 38,C 37) 120.52 -0.000251 0.06 120.58 |
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235. A(C 38,C 39,C 40) 120.34 0.000394 -0.10 120.24 |
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236. A(C 17,C 39,C 40) 120.04 0.000051 -0.03 120.01 |
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237. A(C 17,C 39,C 38) 119.31 -0.000519 0.15 119.46 |
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238. A(C 39,C 40,C 41) 119.91 0.000018 -0.02 119.90 |
|
239. A(C 20,C 40,C 41) 119.11 -0.000338 0.10 119.21 |
|
240. A(C 20,C 40,C 39) 120.73 0.000246 -0.06 120.67 |
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241. A(C 40,C 41,C 42) 119.68 -0.000392 0.08 119.76 |
|
242. A(C 36,C 41,C 42) 120.34 0.000796 -0.21 120.13 |
|
243. A(C 36,C 41,C 40) 119.92 -0.000489 0.16 120.09 |
|
244. A(C 30,C 42,C 41) 120.68 -0.000120 0.02 120.69 |
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245. A(C 22,C 42,C 41) 120.65 0.000632 -0.16 120.49 |
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246. A(C 22,C 42,C 30) 118.62 -0.000576 0.16 118.78 |
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247. D(C 2,C 1,C 0,C 27) 10.67 0.003218 -1.05 9.62 |
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248. D(H 44,C 1,C 0,C 27) -161.17 0.001999 -0.67 -161.84 |
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249. D(H 44,C 1,C 0,H 43) 10.63 0.001864 -0.64 9.99 |
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250. D(C 2,C 1,C 0,H 43) -177.53 0.003083 -1.02 -178.55 |
|
251. D(C 3,C 2,C 1,H 44) -35.18 -0.001933 0.76 -34.43 |
|
252. D(C 33,C 2,C 1,C 0) 32.40 -0.003142 1.06 33.45 |
|
253. D(C 33,C 2,C 1,H 44) -155.62 -0.002003 0.70 -154.92 |
|
254. D(H 45,C 2,C 1,H 44) 86.01 -0.002150 0.81 86.82 |
|
255. D(H 45,C 2,C 1,C 0) -85.97 -0.003289 1.17 -84.81 |
|
256. D(C 3,C 2,C 1,C 0) 152.83 -0.003072 1.12 153.95 |
|
257. D(H 46,C 3,C 2,C 33) -170.93 0.002979 -1.05 -171.98 |
|
258. D(C 4,C 3,C 2,C 33) -51.75 0.003680 -1.21 -52.96 |
|
259. D(C 4,C 3,C 2,C 1) -168.44 0.004122 -1.37 -169.81 |
|
260. D(H 47,C 3,C 2,C 33) 69.41 0.002872 -1.03 68.38 |
|
261. D(H 46,C 3,C 2,C 1) 72.38 0.003421 -1.22 71.16 |
|
262. D(H 47,C 3,C 2,H 45) -167.76 0.003160 -1.16 -168.92 |
|
263. D(C 4,C 3,C 2,H 45) 71.08 0.003968 -1.34 69.74 |
|
264. D(H 47,C 3,C 2,C 1) -47.28 0.003314 -1.19 -48.48 |
|
265. D(H 46,C 3,C 2,H 45) -48.10 0.003267 -1.19 -49.28 |
|
266. D(H 48,C 4,C 3,C 2) -32.45 0.001692 -0.71 -33.16 |
|
267. D(C 5,C 4,C 3,C 2) 74.96 0.000612 -0.13 74.83 |
|
268. D(H 48,C 4,C 3,H 47) -150.69 0.001756 -0.76 -151.46 |
|
269. D(H 49,C 4,C 3,C 2) -136.08 0.008483 -2.99 -139.06 |
|
270. D(H 49,C 4,C 3,H 46) -14.22 0.008347 -2.96 -17.18 |
|
271. D(H 49,C 4,C 3,H 47) 105.68 0.008547 -3.04 102.64 |
|
272. D(C 5,C 4,C 3,H 46) -163.17 0.000476 -0.11 -163.28 |
|
273. D(C 5,C 4,C 3,H 47) -43.28 0.000676 -0.19 -43.47 |
|
274. D(H 48,C 4,C 3,H 46) 89.41 0.001556 -0.68 88.73 |
|
275. D(C 6,C 5,C 4,H 48) -103.61 -0.001501 0.51 -103.10 |
|
276. D(C 6,C 5,C 4,H 49) 5.73 -0.006874 2.40 8.13 |
|
277. D(C 6,C 5,C 4,C 3) 153.03 0.002474 -0.86 152.17 |
|
278. D(C 32,C 5,C 4,H 48) 30.32 -0.007842 2.58 32.90 |
|
279. D(C 32,C 5,C 4,H 49) 139.66 -0.013216 4.47 144.13 |
|
280. D(C 32,C 5,C 4,C 3) -73.04 -0.003868 1.21 -71.82 |
|
281. D(C 35,C 6,C 5,C 4) 60.81 -0.008633 2.88 63.69 |
|
282. D(C 35,C 6,C 5,C 32) -71.54 -0.002880 0.95 -70.59 |
|
283. D(C 7,C 6,C 5,C 4) -170.65 -0.011932 3.98 -166.67 |
|
284. D(C 7,C 6,C 5,C 32) 56.99 -0.006179 2.06 59.05 |
|
285. D(H 51,C 7,C 6,C 35) 60.18 0.000288 -0.21 59.97 |
|
286. D(H 50,C 7,C 6,C 5) 48.51 0.002071 -0.74 47.77 |
|
287. D(C 8,C 7,C 6,C 35) -60.03 0.001768 -0.66 -60.68 |
|
288. D(C 8,C 7,C 6,C 5) 168.89 0.004899 -1.64 167.25 |
|
289. D(H 51,C 7,C 6,C 5) -70.90 0.003418 -1.20 -72.10 |
|
290. D(H 50,C 7,C 6,C 35) 179.59 -0.001060 0.25 179.84 |
|
291. D(H 53,C 8,C 7,H 51) -172.99 0.000453 -0.13 -173.11 |
|
292. D(H 53,C 8,C 7,H 50) 69.52 0.001847 -0.59 68.94 |
|
293. D(H 52,C 8,C 7,H 51) 67.31 -0.000350 0.14 67.45 |
|
294. D(H 52,C 8,C 7,C 6) -170.95 -0.001444 0.51 -170.44 |
|
295. D(H 52,C 8,C 7,H 50) -50.18 0.001044 -0.32 -50.50 |
|
296. D(C 9,C 8,C 7,H 51) -53.81 0.000063 0.01 -53.79 |
|
297. D(H 53,C 8,C 7,C 6) -51.24 -0.000641 0.24 -51.00 |
|
298. D(C 9,C 8,C 7,H 50) -171.30 0.001457 -0.45 -171.75 |
|
299. D(C 9,C 8,C 7,C 6) 67.94 -0.001031 0.38 68.32 |
|
300. D(H 55,C 9,C 8,H 53) -69.06 0.000048 0.07 -68.99 |
|
301. D(H 55,C 9,C 8,C 7) 172.05 -0.000429 0.20 172.26 |
|
302. D(H 55,C 9,C 8,H 52) 50.69 0.000015 0.05 50.73 |
|
303. D(H 54,C 9,C 8,H 52) -67.49 -0.000097 0.15 -67.34 |
|
304. D(H 54,C 9,C 8,H 53) 172.77 -0.000064 0.17 172.94 |
|
305. D(C 10,C 9,C 8,H 53) 60.34 -0.002313 0.80 61.14 |
|
306. D(H 54,C 9,C 8,C 7) 53.88 -0.000540 0.30 54.18 |
|
307. D(C 10,C 9,C 8,H 52) -179.91 -0.002346 0.77 -179.14 |
|
308. D(C 10,C 9,C 8,C 7) -58.54 -0.002790 0.93 -57.61 |
|
309. D(C 11,C 10,C 9,C 8) -177.85 0.001794 -0.63 -178.49 |
|
310. D(C 11,C 10,C 9,H 54) 67.50 0.000495 -0.28 67.23 |
|
311. D(C 35,C 10,C 9,H 55) 173.05 0.006873 -2.36 170.69 |
|
312. D(C 35,C 10,C 9,C 8) 43.42 0.007921 -2.70 40.72 |
|
313. D(C 11,C 10,C 9,H 55) -48.22 0.000747 -0.29 -48.51 |
|
314. D(C 35,C 10,C 9,H 54) -71.23 0.006621 -2.34 -73.57 |
|
315. D(C 37,C 11,C 10,C 35) 41.71 0.006880 -2.32 39.39 |
|
316. D(C 37,C 11,C 10,C 9) -97.65 0.012667 -4.29 -101.94 |
|
317. D(C 12,C 11,C 10,C 35) -157.70 0.001025 -0.34 -158.04 |
|
318. D(C 12,C 11,C 10,C 9) 62.93 0.006811 -2.31 60.62 |
|
319. D(H 57,C 12,C 11,C 37) 140.38 -0.002878 0.97 141.35 |
|
320. D(H 57,C 12,C 11,C 10) -19.28 0.003898 -1.36 -20.64 |
|
321. D(H 56,C 12,C 11,C 37) -106.53 -0.003347 1.13 -105.40 |
|
322. D(H 56,C 12,C 11,C 10) 93.80 0.003429 -1.20 92.60 |
|
323. D(C 13,C 12,C 11,C 37) 17.21 -0.001615 0.57 17.78 |
|
324. D(C 13,C 12,C 11,C 10) -142.46 0.005162 -1.76 -144.21 |
|
325. D(H 59,C 13,C 12,H 56) -15.77 0.001529 -0.55 -16.33 |
|
326. D(H 58,C 13,C 12,H 57) -16.79 0.001427 -0.51 -17.29 |
|
327. D(H 58,C 13,C 12,H 56) -131.93 0.001866 -0.65 -132.58 |
|
328. D(H 58,C 13,C 12,C 11) 105.26 0.000056 -0.06 105.20 |
|
329. D(H 59,C 13,C 12,C 11) -138.59 -0.000281 0.04 -138.55 |
|
330. D(C 14,C 13,C 12,H 57) -138.08 0.002415 -0.80 -138.88 |
|
331. D(C 14,C 13,C 12,H 56) 106.78 0.002854 -0.94 105.84 |
|
332. D(H 59,C 13,C 12,H 57) 99.37 0.001090 -0.41 98.96 |
|
333. D(C 14,C 13,C 12,C 11) -16.03 0.001044 -0.35 -16.39 |
|
334. D(C 38,C 14,C 13,H 58) -113.43 0.001420 -0.44 -113.86 |
|
335. D(C 38,C 14,C 13,H 59) 131.91 0.001200 -0.38 131.53 |
|
336. D(C 15,C 14,C 13,H 58) 61.71 0.000193 -0.04 61.67 |
|
337. D(C 15,C 14,C 13,H 59) -52.96 -0.000026 0.03 -52.93 |
|
338. D(C 38,C 14,C 13,C 12) 8.68 0.000263 -0.08 8.59 |
|
339. D(C 15,C 14,C 13,C 12) -176.19 -0.000964 0.32 -175.87 |
|
340. D(H 60,C 15,C 14,C 38) 177.34 -0.000558 0.19 177.52 |
|
341. D(H 60,C 15,C 14,C 13) 2.03 0.000619 -0.20 1.83 |
|
342. D(C 16,C 15,C 14,C 38) -1.98 0.000125 -0.03 -2.02 |
|
343. D(C 16,C 15,C 14,C 13) -177.29 0.001302 -0.42 -177.71 |
|
344. D(H 61,C 16,C 15,C 14) -177.67 -0.000266 0.07 -177.60 |
|
345. D(C 17,C 16,C 15,H 60) -175.82 0.001330 -0.43 -176.25 |
|
346. D(C 17,C 16,C 15,C 14) 3.50 0.000646 -0.21 3.29 |
|
347. D(H 61,C 16,C 15,H 60) 3.01 0.000417 -0.15 2.86 |
|
348. D(C 39,C 17,C 16,H 61) -178.62 0.000306 -0.09 -178.71 |
|
349. D(C 39,C 17,C 16,C 15) 0.21 -0.000612 0.19 0.40 |
|
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000030 0.00 3.25 |
|
351. D(C 18,C 17,C 16,C 15) -177.92 -0.000947 0.28 -177.64 |
|
352. D(H 63,C 18,C 17,C 39) 136.46 0.000913 -0.33 136.13 |
|
353. D(H 62,C 18,C 17,C 39) -109.94 0.000661 -0.25 -110.20 |
|
354. D(H 62,C 18,C 17,C 16) 68.14 0.001021 -0.36 67.78 |
|
355. D(H 63,C 18,C 17,C 16) -45.46 0.001273 -0.44 -45.90 |
|
356. D(C 19,C 18,C 17,C 39) 11.03 0.000820 -0.28 10.75 |
|
357. D(C 19,C 18,C 17,C 16) -170.89 0.001180 -0.38 -171.27 |
|
358. D(H 65,C 19,C 18,H 63) 118.21 -0.000642 0.20 118.42 |
|
359. D(H 65,C 19,C 18,C 17) -117.19 -0.000429 0.12 -117.06 |
|
360. D(H 64,C 19,C 18,H 63) 2.85 0.000017 0.01 2.86 |
|
361. D(H 64,C 19,C 18,H 62) -112.67 0.000413 -0.11 -112.78 |
|
362. D(H 64,C 19,C 18,C 17) 127.45 0.000231 -0.07 127.38 |
|
363. D(C 20,C 19,C 18,H 63) -121.80 -0.000577 0.20 -121.60 |
|
364. D(H 65,C 19,C 18,H 62) 2.69 -0.000247 0.09 2.78 |
|
365. D(C 20,C 19,C 18,H 62) 122.67 -0.000181 0.09 122.76 |
|
366. D(C 20,C 19,C 18,C 17) 2.79 -0.000363 0.12 2.91 |
|
367. D(C 40,C 20,C 19,H 65) 106.07 -0.000819 0.28 106.35 |
|
368. D(C 40,C 20,C 19,H 64) -139.75 -0.000377 0.17 -139.59 |
|
369. D(C 40,C 20,C 19,C 18) -14.52 -0.000339 0.12 -14.40 |
|
370. D(C 21,C 20,C 19,H 65) -72.27 -0.001735 0.57 -71.70 |
|
371. D(C 21,C 20,C 19,H 64) 41.91 -0.001294 0.45 42.37 |
|
372. D(C 21,C 20,C 19,C 18) 167.14 -0.001256 0.41 167.56 |
|
373. D(C 22,C 21,C 20,C 19) 178.09 0.002209 -0.72 177.37 |
|
374. D(H 66,C 21,C 20,C 40) -179.74 -0.000354 0.09 -179.65 |
|
375. D(H 66,C 21,C 20,C 19) -1.40 0.000544 -0.19 -1.59 |
|
376. D(C 22,C 21,C 20,C 40) -0.25 0.001310 -0.44 -0.69 |
|
377. D(C 42,C 22,C 21,H 66) 174.04 -0.000730 0.28 174.32 |
|
378. D(C 42,C 22,C 21,C 20) -5.45 -0.002373 0.80 -4.66 |
|
379. D(C 23,C 22,C 21,H 66) -4.50 -0.001587 0.55 -3.95 |
|
380. D(C 23,C 22,C 21,C 20) 176.00 -0.003230 1.08 177.08 |
|
381. D(H 67,C 23,C 22,C 42) -176.73 -0.000005 -0.03 -176.76 |
|
382. D(H 67,C 23,C 22,C 21) 1.77 0.000877 -0.32 1.45 |
|
383. D(C 24,C 23,C 22,C 42) 1.58 0.001789 -0.62 0.96 |
|
384. D(C 24,C 23,C 22,C 21) -179.92 0.002670 -0.90 -180.83 |
|
385. D(C 29,C 24,C 23,H 67) 174.25 -0.001211 0.42 174.68 |
|
386. D(C 29,C 24,C 23,C 22) -4.05 -0.003016 1.01 -3.04 |
|
387. D(C 25,C 24,C 23,H 67) -4.40 -0.001913 0.67 -3.73 |
|
388. D(C 25,C 24,C 23,C 22) 177.29 -0.003718 1.26 178.55 |
|
389. D(H 68,C 25,C 24,C 29) -178.76 0.001127 -0.40 -179.16 |
|
390. D(H 68,C 25,C 24,C 23) -0.10 0.001829 -0.65 -0.75 |
|
391. D(C 26,C 25,C 24,C 29) -2.85 0.001454 -0.51 -3.36 |
|
392. D(C 26,C 25,C 24,C 23) 175.81 0.002156 -0.76 175.05 |
|
393. D(H 69,C 26,C 25,H 68) -4.87 -0.001232 0.45 -4.42 |
|
394. D(H 69,C 26,C 25,C 24) 179.26 -0.001621 0.57 179.83 |
|
395. D(C 27,C 26,C 25,H 68) 172.67 -0.002219 0.74 173.41 |
|
396. D(C 27,C 26,C 25,C 24) -3.20 -0.002607 0.86 -2.34 |
|
397. D(C 28,C 27,C 26,H 69) -175.01 0.000317 -0.11 -175.12 |
|
398. D(C 28,C 27,C 26,C 25) 7.45 0.001315 -0.41 7.05 |
|
399. D(C 0,C 27,C 26,H 69) 15.83 0.000220 -0.09 15.74 |
|
400. D(C 0,C 27,C 26,C 25) -161.71 0.001218 -0.39 -162.10 |
|
401. D(C 28,C 27,C 0,H 43) 164.94 -0.001097 0.34 165.28 |
|
402. D(C 28,C 27,C 0,C 1) -23.11 -0.001261 0.37 -22.73 |
|
403. D(C 26,C 27,C 0,H 43) -25.69 -0.001021 0.33 -25.36 |
|
404. D(C 26,C 27,C 0,C 1) 146.26 -0.001184 0.37 146.63 |
|
405. D(C 33,C 28,C 27,C 26) 176.10 -0.000578 0.22 176.32 |
|
406. D(C 33,C 28,C 27,C 0) -13.36 -0.000143 0.11 -13.25 |
|
407. D(C 29,C 28,C 27,C 26) -6.01 0.000960 -0.34 -6.35 |
|
408. D(C 29,C 28,C 27,C 0) 164.52 0.001396 -0.45 164.07 |
|
409. D(C 30,C 29,C 28,C 33) 0.16 -0.001977 0.63 0.79 |
|
410. D(C 30,C 29,C 28,C 27) -177.60 -0.003587 1.21 -176.39 |
|
411. D(C 24,C 29,C 28,C 33) 177.85 -0.000391 0.08 177.92 |
|
412. D(C 24,C 29,C 28,C 27) 0.09 -0.002001 0.66 0.75 |
|
413. D(C 30,C 29,C 24,C 25) -177.95 0.002380 -0.77 -178.73 |
|
414. D(C 30,C 29,C 24,C 23) 3.29 0.001699 -0.54 2.74 |
|
415. D(C 28,C 29,C 24,C 25) 4.35 0.000783 -0.23 4.12 |
|
416. D(C 28,C 29,C 24,C 23) -174.42 0.000102 0.00 -174.41 |
|
417. D(C 42,C 30,C 29,C 28) 177.57 0.002449 -0.87 176.70 |
|
418. D(C 42,C 30,C 29,C 24) -0.05 0.000809 -0.31 -0.36 |
|
419. D(C 31,C 30,C 29,C 28) -4.85 -0.000281 0.06 -4.79 |
|
420. D(C 31,C 30,C 29,C 24) 177.53 -0.001921 0.63 178.15 |
|
421. D(C 34,C 31,C 30,C 42) 2.86 0.001090 -0.37 2.49 |
|
422. D(C 34,C 31,C 30,C 29) -174.74 0.003754 -1.26 -176.00 |
|
423. D(C 32,C 31,C 30,C 42) 175.14 -0.001240 0.47 175.61 |
|
424. D(C 32,C 31,C 30,C 29) -2.46 0.001424 -0.42 -2.87 |
|
425. D(C 33,C 32,C 31,C 34) -172.58 -0.002279 0.82 -171.77 |
|
426. D(C 33,C 32,C 31,C 30) 15.24 -0.000080 0.02 15.26 |
|
427. D(C 5,C 32,C 31,C 34) -19.69 -0.000935 0.26 -19.43 |
|
428. D(C 5,C 32,C 31,C 30) 168.14 0.001264 -0.54 167.60 |
|
429. D(C 33,C 32,C 5,C 6) -147.18 0.005140 -1.54 -148.72 |
|
430. D(C 33,C 32,C 5,C 4) 60.89 0.003853 -1.21 59.67 |
|
431. D(C 31,C 32,C 5,C 6) 58.20 0.002983 -0.81 57.38 |
|
432. D(C 31,C 32,C 5,C 4) -93.74 0.001696 -0.48 -94.23 |
|
433. D(H 70,C 33,C 32,C 5) 70.11 -0.002016 0.73 70.84 |
|
434. D(C 28,C 33,C 32,C 31) -18.99 -0.001922 0.59 -18.40 |
|
435. D(C 28,C 33,C 32,C 5) -169.55 -0.004316 1.43 -168.11 |
|
436. D(C 2,C 33,C 32,C 5) -44.12 -0.001401 0.50 -43.62 |
|
437. D(H 70,C 33,C 28,C 29) 129.00 -0.000953 0.27 129.27 |
|
438. D(H 70,C 33,C 28,C 27) -53.04 0.000549 -0.26 -53.30 |
|
439. D(C 32,C 33,C 28,C 29) 10.62 0.002719 -0.84 9.78 |
|
440. D(C 32,C 33,C 28,C 27) -171.41 0.004222 -1.37 -172.79 |
|
441. D(C 2,C 33,C 28,C 29) -118.01 0.000099 -0.01 -118.02 |
|
442. D(C 2,C 33,C 28,C 27) 59.96 0.001602 -0.54 59.42 |
|
443. D(H 70,C 33,C 2,H 45) 162.88 0.000401 -0.11 162.78 |
|
444. D(H 70,C 33,C 2,C 3) -78.94 -0.000337 0.10 -78.84 |
|
445. D(H 70,C 33,C 2,C 1) 51.32 0.001110 -0.32 51.00 |
|
446. D(C 32,C 33,C 2,H 45) -81.52 -0.001594 0.55 -80.96 |
|
447. D(C 32,C 33,C 2,C 3) 36.66 -0.002332 0.76 37.42 |
|
448. D(C 2,C 33,C 32,C 31) 106.44 0.000993 -0.34 106.09 |
|
449. D(C 32,C 33,C 2,C 1) 166.92 -0.000885 0.33 167.26 |
|
450. D(C 28,C 33,C 2,H 45) 46.12 -0.000401 0.10 46.22 |
|
451. D(C 28,C 33,C 2,C 3) 164.30 -0.001140 0.31 164.61 |
|
452. D(H 70,C 33,C 32,C 31) -139.34 0.000378 -0.11 -139.45 |
|
453. D(C 28,C 33,C 2,C 1) -65.44 0.000307 -0.12 -65.56 |
|
454. D(C 36,C 34,C 31,C 32) -171.22 0.002030 -0.71 -171.93 |
|
455. D(C 36,C 34,C 31,C 30) 0.76 -0.000375 0.15 0.91 |
|
456. D(C 35,C 34,C 31,C 32) -10.09 -0.001745 0.53 -9.56 |
|
457. D(C 35,C 34,C 31,C 30) 161.89 -0.004150 1.39 163.28 |
|
458. D(C 10,C 35,C 34,C 31) -142.38 0.005546 -1.74 -144.11 |
|
459. D(C 6,C 35,C 34,C 36) 162.02 -0.002857 1.01 163.03 |
|
460. D(C 6,C 35,C 34,C 31) 0.89 0.001033 -0.24 0.65 |
|
461. D(C 34,C 35,C 10,C 11) -42.53 -0.005656 1.87 -40.65 |
|
462. D(C 34,C 35,C 10,C 9) 99.30 -0.011709 3.99 103.28 |
|
463. D(C 6,C 35,C 10,C 11) 178.20 -0.001292 0.39 178.59 |
|
464. D(C 6,C 35,C 10,C 9) -39.98 -0.007345 2.50 -37.48 |
|
465. D(C 34,C 35,C 6,C 7) -93.67 0.005894 -1.98 -95.65 |
|
466. D(C 34,C 35,C 6,C 5) 40.26 0.003168 -0.96 39.30 |
|
467. D(C 10,C 35,C 6,C 7) 48.43 0.001189 -0.42 48.01 |
|
468. D(C 10,C 35,C 34,C 36) 18.75 0.001655 -0.49 18.26 |
|
469. D(C 10,C 35,C 6,C 5) -177.64 -0.001538 0.60 -177.04 |
|
470. D(C 41,C 36,C 34,C 35) -165.80 0.003382 -1.13 -166.94 |
|
471. D(C 41,C 36,C 34,C 31) -4.38 -0.000501 0.14 -4.24 |
|
472. D(C 37,C 36,C 34,C 35) 7.34 0.001397 -0.46 6.88 |
|
473. D(C 37,C 36,C 34,C 31) 168.77 -0.002486 0.81 169.58 |
|
474. D(C 38,C 37,C 36,C 34) -175.42 0.001597 -0.56 -175.98 |
|
475. D(C 11,C 37,C 36,C 41) 164.93 -0.002182 0.69 165.62 |
|
476. D(C 11,C 37,C 36,C 34) -8.20 -0.000099 -0.02 -8.22 |
|
477. D(C 38,C 37,C 11,C 12) -9.41 0.000873 -0.33 -9.74 |
|
478. D(C 38,C 37,C 11,C 10) 150.03 -0.005671 1.93 151.95 |
|
479. D(C 36,C 37,C 11,C 12) -176.46 0.002624 -0.88 -177.34 |
|
480. D(C 38,C 37,C 36,C 41) -2.29 -0.000485 0.15 -2.14 |
|
481. D(C 36,C 37,C 11,C 10) -17.02 -0.003920 1.37 -15.65 |
|
482. D(C 39,C 38,C 37,C 36) -4.84 -0.000130 0.06 -4.78 |
|
483. D(C 39,C 38,C 37,C 11) -171.92 0.001515 -0.48 -172.40 |
|
484. D(C 14,C 38,C 37,C 36) 167.73 -0.001293 0.43 168.16 |
|
485. D(C 14,C 38,C 37,C 11) 0.64 0.000351 -0.11 0.53 |
|
486. D(C 39,C 38,C 14,C 15) -3.13 -0.000907 0.29 -2.84 |
|
487. D(C 39,C 38,C 14,C 13) 171.90 -0.002170 0.71 172.61 |
|
488. D(C 37,C 38,C 14,C 15) -175.69 0.000285 -0.09 -175.78 |
|
489. D(C 37,C 38,C 14,C 13) -0.66 -0.000977 0.33 -0.34 |
|
490. D(C 40,C 39,C 38,C 14) -166.93 0.001661 -0.53 -167.47 |
|
491. D(C 17,C 39,C 38,C 37) 179.38 -0.000293 0.08 179.45 |
|
492. D(C 17,C 39,C 38,C 14) 6.74 0.000897 -0.30 6.44 |
|
493. D(C 40,C 39,C 17,C 18) -13.55 -0.000518 0.19 -13.36 |
|
494. D(C 40,C 39,C 17,C 16) 168.41 -0.000881 0.29 168.70 |
|
495. D(C 38,C 39,C 17,C 18) 172.76 0.000222 -0.04 172.72 |
|
496. D(C 40,C 39,C 38,C 37) 5.71 0.000471 -0.16 5.55 |
|
497. D(C 38,C 39,C 17,C 16) -5.28 -0.000141 0.06 -5.22 |
|
498. D(C 41,C 40,C 20,C 21) 5.59 0.000785 -0.26 5.33 |
|
499. D(C 41,C 40,C 20,C 19) -172.69 -0.000150 0.03 -172.66 |
|
500. D(C 39,C 40,C 20,C 21) -168.71 0.001640 -0.54 -169.24 |
|
501. D(C 39,C 40,C 20,C 19) 13.00 0.000705 -0.24 12.76 |
|
502. D(C 41,C 40,C 39,C 38) 0.66 -0.000161 0.04 0.70 |
|
503. D(C 41,C 40,C 39,C 17) -172.96 0.000645 -0.21 -173.16 |
|
504. D(C 20,C 40,C 39,C 38) 174.92 -0.001043 0.33 175.25 |
|
505. D(C 20,C 40,C 39,C 17) 1.30 -0.000237 0.08 1.38 |
|
506. D(C 42,C 41,C 40,C 39) 169.41 -0.002427 0.81 170.23 |
|
507. D(C 42,C 41,C 40,C 20) -4.94 -0.001593 0.54 -4.39 |
|
508. D(C 36,C 41,C 40,C 39) -7.84 -0.000407 0.15 -7.69 |
|
509. D(C 36,C 41,C 40,C 20) 177.81 0.000427 -0.12 177.69 |
|
510. D(C 42,C 41,C 36,C 37) -168.53 0.002825 -0.93 -169.46 |
|
511. D(C 42,C 41,C 36,C 34) 4.49 0.000762 -0.22 4.27 |
|
512. D(C 40,C 41,C 36,C 37) 8.71 0.000758 -0.25 8.45 |
|
513. D(C 40,C 41,C 36,C 34) -178.27 -0.001304 0.45 -177.82 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000045 -0.00 -0.79 |
|
515. D(C 22,C 42,C 41,C 40) -0.86 0.000453 -0.16 -1.02 |
|
516. D(C 22,C 42,C 41,C 36) 176.38 -0.001611 0.52 176.91 |
|
517. D(C 41,C 42,C 30,C 31) -2.83 -0.000862 0.29 -2.54 |
|
518. D(C 41,C 42,C 30,C 29) 174.74 -0.003578 1.22 175.97 |
|
519. D(C 22,C 42,C 30,C 31) 179.94 0.000640 -0.21 179.73 |
|
520. D(C 22,C 42,C 30,C 29) -2.48 -0.002077 0.72 -1.76 |
|
521. D(C 41,C 42,C 22,C 23) -175.46 0.002355 -0.77 -176.23 |
|
522. D(C 41,C 42,C 22,C 21) 5.96 0.001496 -0.49 5.47 |
|
523. D(C 30,C 42,C 22,C 23) 1.77 0.000833 -0.26 1.51 |
|
524. D(C 30,C 42,C 41,C 40) -178.03 0.002019 -0.69 -178.72 |
|
525. D(C 30,C 42,C 22,C 21) -176.81 -0.000027 0.02 -176.80 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 11 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 6.018723 -2.719912 3.920731 |
|
C 5.788845 -1.512138 3.380046 |
|
C 6.922118 -0.519205 3.188228 |
|
C 6.885130 0.577609 2.099995 |
|
C 8.305879 1.228059 2.027938 |
|
C 9.165208 0.229194 1.329334 |
|
C 10.302242 0.187191 0.528881 |
|
C 10.645025 -1.099331 -0.209129 |
|
C 11.733210 -0.720953 -1.227130 |
|
C 12.999858 -0.367951 -0.461908 |
|
C 12.753466 0.754035 0.512872 |
|
C 13.806430 1.271316 1.313921 |
|
C 14.978352 1.870176 0.591754 |
|
C 16.350847 1.652583 1.231287 |
|
C 16.330709 1.214036 2.668322 |
|
C 17.547081 1.090327 3.311743 |
|
C 17.615688 0.646173 4.621491 |
|
C 16.475743 0.252293 5.292985 |
|
C 16.619007 -0.166255 6.727959 |
|
C 15.381863 -0.791305 7.381732 |
|
C 14.183277 -0.978814 6.496372 |
|
C 13.164677 -1.758187 6.959825 |
|
C 11.968730 -1.953985 6.226963 |
|
C 10.953124 -2.796640 6.671077 |
|
C 9.771103 -2.967140 5.944856 |
|
C 8.712547 -3.831557 6.325873 |
|
C 7.530782 -3.894192 5.636361 |
|
C 7.308583 -3.046794 4.530855 |
|
C 8.370730 -2.280076 4.096967 |
|
C 9.601362 -2.198891 4.759104 |
|
C 10.625199 -1.334639 4.301619 |
|
C 10.445758 -0.596928 3.076294 |
|
C 9.299955 -0.810334 2.363654 |
|
C 8.107493 -1.475823 2.885685 |
|
C 11.536376 0.229332 2.555011 |
|
C 11.521612 0.671597 1.205023 |
|
C 12.753480 0.266692 3.263609 |
|
C 13.881865 0.879842 2.654131 |
|
C 15.154531 0.845464 3.335475 |
|
C 15.235627 0.294933 4.637625 |
|
C 14.085769 -0.334420 5.231417 |
|
C 12.888915 -0.415882 4.515169 |
|
C 11.818062 -1.217842 5.013738 |
|
H 5.208325 -3.427550 4.030753 |
|
H 4.777091 -1.177650 3.201097 |
|
H 7.010817 -0.000032 4.156086 |
|
H 6.165050 1.365058 2.323681 |
|
H 6.599221 0.099328 1.160863 |
|
H 8.604292 1.149931 3.091830 |
|
H 8.398213 2.307023 1.911652 |
|
H 9.768281 -1.498300 -0.724581 |
|
H 11.007992 -1.886443 0.461942 |
|
H 11.922909 -1.544732 -1.917870 |
|
H 11.395133 0.143713 -1.800565 |
|
H 13.226371 -1.218894 0.192938 |
|
H 13.869128 -0.214002 -1.102870 |
|
H 14.790322 2.944702 0.486778 |
|
H 14.978159 1.473946 -0.426904 |
|
H 16.901615 0.897411 0.660134 |
|
H 16.933868 2.575096 1.166801 |
|
H 18.456129 1.337059 2.781410 |
|
H 18.573567 0.593370 5.119766 |
|
H 16.888717 0.736313 7.287914 |
|
H 17.476180 -0.839360 6.813159 |
|
H 15.638585 -1.751447 7.835012 |
|
H 15.066257 -0.141171 8.205814 |
|
H 13.255598 -2.235162 7.926586 |
|
H 11.069634 -3.302676 7.619865 |
|
H 8.827756 -4.408544 7.233058 |
|
H 6.751391 -4.569988 5.960209 |
|
H 7.723108 -2.128167 2.081089 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.373739 -5.139889 7.409108 |
|
1 C 6.0000 0 12.011 10.939332 -2.857526 6.387362 |
|
2 C 6.0000 0 12.011 13.080908 -0.981156 6.024877 |
|
3 C 6.0000 0 12.011 13.011010 1.091523 3.968415 |
|
4 C 6.0000 0 12.011 15.695836 2.320696 3.832247 |
|
5 C 6.0000 0 12.011 17.319733 0.433114 2.512076 |
|
6 C 6.0000 0 12.011 19.468415 0.353740 0.999440 |
|
7 C 6.0000 0 12.011 20.116182 -2.077434 -0.395197 |
|
8 C 6.0000 0 12.011 22.172553 -1.362405 -2.318941 |
|
9 C 6.0000 0 12.011 24.566172 -0.695326 -0.872880 |
|
10 C 6.0000 0 12.011 24.100558 1.424919 0.969188 |
|
11 C 6.0000 0 12.011 26.090371 2.402438 2.482951 |
|
12 C 6.0000 0 12.011 28.304983 3.534120 1.118252 |
|
13 C 6.0000 0 12.011 30.898622 3.122929 2.326795 |
|
14 C 6.0000 0 12.011 30.860568 2.294195 5.042398 |
|
15 C 6.0000 0 12.011 33.159177 2.060420 6.258288 |
|
16 C 6.0000 0 12.011 33.288827 1.221090 8.733352 |
|
17 C 6.0000 0 12.011 31.134643 0.476764 10.002292 |
|
18 C 6.0000 0 12.011 31.405371 -0.314177 12.714001 |
|
19 C 6.0000 0 12.011 29.067508 -1.495350 13.949451 |
|
20 C 6.0000 0 12.011 26.802509 -1.849690 12.276364 |
|
21 C 6.0000 0 12.011 24.877635 -3.322491 13.152163 |
|
22 C 6.0000 0 12.011 22.617622 -3.692497 11.767254 |
|
23 C 6.0000 0 12.011 20.698404 -5.284884 12.606509 |
|
24 C 6.0000 0 12.011 18.464708 -5.607082 11.234149 |
|
25 C 6.0000 0 12.011 16.464327 -7.240593 11.954167 |
|
26 C 6.0000 0 12.011 14.231116 -7.358956 10.651179 |
|
27 C 6.0000 0 12.011 13.811221 -5.757606 8.562076 |
|
28 C 6.0000 0 12.011 15.818388 -4.308719 7.742146 |
|
29 C 6.0000 0 12.011 18.143945 -4.155301 8.993403 |
|
30 C 6.0000 0 12.011 20.078715 -2.522103 8.128881 |
|
31 C 6.0000 0 12.011 19.739621 -1.128030 5.813353 |
|
32 C 6.0000 0 12.011 17.574367 -1.531309 4.466659 |
|
33 C 6.0000 0 12.011 15.320942 -2.788901 5.453155 |
|
34 C 6.0000 0 12.011 21.800591 0.433375 4.828271 |
|
35 C 6.0000 0 12.011 21.772691 1.269135 2.277164 |
|
36 C 6.0000 0 12.011 24.100584 0.503974 6.167328 |
|
37 C 6.0000 0 12.011 26.232922 1.662661 5.015581 |
|
38 C 6.0000 0 12.011 28.637913 1.597695 6.303135 |
|
39 C 6.0000 0 12.011 28.791162 0.557342 8.763841 |
|
40 C 6.0000 0 12.011 26.618246 -0.631962 9.885946 |
|
41 C 6.0000 0 12.011 24.356519 -0.785902 8.532433 |
|
42 C 6.0000 0 12.011 22.332901 -2.301388 9.474592 |
|
43 H 1.0000 0 1.008 9.842309 -6.477131 7.617019 |
|
44 H 1.0000 0 1.008 9.027394 -2.225437 6.049197 |
|
45 H 1.0000 0 1.008 13.248525 -0.000061 7.853863 |
|
46 H 1.0000 0 1.008 11.650256 2.579587 4.391121 |
|
47 H 1.0000 0 1.008 12.470721 0.187702 2.193713 |
|
48 H 1.0000 0 1.008 16.259756 2.173054 5.842712 |
|
49 H 1.0000 0 1.008 15.870322 4.359641 3.612499 |
|
50 H 1.0000 0 1.008 18.459376 -2.831377 -1.369260 |
|
51 H 1.0000 0 1.008 20.802091 -3.564861 0.872944 |
|
52 H 1.0000 0 1.008 22.531033 -2.919120 -3.624249 |
|
53 H 1.0000 0 1.008 21.533681 0.271578 -3.402576 |
|
54 H 1.0000 0 1.008 24.994219 -2.303375 0.364600 |
|
55 H 1.0000 0 1.008 26.208854 -0.404404 -2.084122 |
|
56 H 1.0000 0 1.008 27.949657 5.564680 0.919877 |
|
57 H 1.0000 0 1.008 28.304619 2.785354 -0.806732 |
|
58 H 1.0000 0 1.008 31.939423 1.695861 1.247473 |
|
59 H 1.0000 0 1.008 32.000373 4.866225 2.204934 |
|
60 H 1.0000 0 1.008 34.877030 2.526675 5.256103 |
|
61 H 1.0000 0 1.008 35.098954 1.121306 9.674955 |
|
62 H 1.0000 0 1.008 31.915050 1.391431 13.772162 |
|
63 H 1.0000 0 1.008 33.025193 -1.586160 12.875005 |
|
64 H 1.0000 0 1.008 29.552643 -3.309754 14.806028 |
|
65 H 1.0000 0 1.008 28.471100 -0.266775 15.506740 |
|
66 H 1.0000 0 1.008 25.049450 -4.223845 14.979076 |
|
67 H 1.0000 0 1.008 20.918577 -6.241154 14.399459 |
|
68 H 1.0000 0 1.008 16.682042 -8.330941 13.668499 |
|
69 H 1.0000 0 1.008 12.758281 -8.636026 11.263162 |
|
70 H 1.0000 0 1.008 14.594559 -4.021652 3.932688 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:16.840 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.32048283700065 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
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|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
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|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2028985 -0.108203E+03 0.178E-01 0.59 0.0 T |
|
2 -108.2023462 0.552338E-03 0.142E-01 0.58 1.0 T |
|
3 -108.1999098 0.243639E-02 0.228E-01 0.60 1.0 T |
|
4 -108.2024668 -0.255700E-02 0.698E-02 0.59 1.0 T |
|
5 -108.2029815 -0.514681E-03 0.107E-02 0.58 1.1 T |
|
6 -108.2029910 -0.957460E-05 0.418E-03 0.58 2.8 T |
|
7 -108.2029918 -0.768566E-06 0.197E-03 0.58 6.0 T |
|
8 -108.2029919 -0.109369E-06 0.568E-04 0.58 20.9 T |
|
9 -108.2029919 -0.119707E-07 0.195E-04 0.58 60.7 T |
|
|
|
*** convergence criteria satisfied after 9 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6567060 -17.8699 |
|
... ... ... ... |
|
94 2.0000 -0.3854517 -10.4887 |
|
95 2.0000 -0.3827574 -10.4154 |
|
96 2.0000 -0.3658145 -9.9543 |
|
97 2.0000 -0.3603069 -9.8044 |
|
98 2.0000 -0.3509727 -9.5505 |
|
99 2.0000 -0.3307589 -9.0004 |
|
100 2.0000 -0.3102582 -8.4426 (HOMO) |
|
101 0.0000 -0.2888430 -7.8598 (LUMO) |
|
102 -0.2740013 -7.4560 |
|
103 -0.2509348 -6.8283 |
|
104 -0.2377073 -6.4683 |
|
105 -0.2374860 -6.4623 |
|
... ... ... |
|
200 0.7444044 20.2563 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0214151 Eh 0.5827 eV |
|
Fermi-level -0.2995506 Eh -8.1512 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.160 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.386%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.954%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.219%) |
|
integral evaluation ... 0 min, 0.021 sec ( 13.333%) |
|
iterations ... 0 min, 0.061 sec ( 38.203%) |
|
molecular gradient ... 0 min, 0.074 sec ( 46.380%) |
|
printout ... 0 min, 0.001 sec ( 0.516%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.316646983943 Eh :: |
|
:: gradient norm 0.068252345500 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.582735821722 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.202991914773 Eh :: |
|
:: -> isotropic ES 0.006148710055 Eh :: |
|
:: -> anisotropic ES 0.012340373554 Eh :: |
|
:: -> anisotropic XC 0.048238398719 Eh :: |
|
:: -> dispersion -0.114843005788 Eh :: |
|
:: repulsion energy 1.885202749394 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000004 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.316646983943 Eh | |
|
| GRADIENT NORM 0.068252345500 Eh/α | |
|
| HOMO-LUMO GAP 0.582735821722 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:17.032 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.191 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.191 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.160 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.316646983940 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.316646984 Eh |
|
Current gradient norm .... 0.068252345 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.770460448 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.037371277 0.007885789 0.009713860 0.012008454 0.012456136 |
|
Length of the computed step .... 0.827411459 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.037371 |
|
iter: 1 x= -0.060879 g= 25.293950 f(x)= 0.594610 |
|
iter: 2 x= -0.089351 g= 8.550104 f(x)= 0.243435 |
|
iter: 3 x= -0.115902 g= 3.355969 f(x)= 0.089106 |
|
iter: 4 x= -0.130362 g= 1.721664 f(x)= 0.024894 |
|
iter: 5 x= -0.133160 g= 1.263941 f(x)= 0.003536 |
|
iter: 6 x= -0.133242 g= 1.194777 f(x)= 0.000098 |
|
iter: 7 x= -0.133242 g= 1.192827 f(x)= 0.000000 |
|
iter: 8 x= -0.133242 g= 1.192825 f(x)= 0.000000 |
|
iter: 9 x= -0.133242 g= 1.192825 f(x)= 0.000000 |
|
The output lambda is .... -0.133242 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0711859202 RMS(Int)= 0.2741143902 |
|
Iter 1: RMS(Cart)= 0.0019907223 RMS(Int)= 0.0007027096 |
|
Iter 2: RMS(Cart)= 0.0001086910 RMS(Int)= 0.0000347787 |
|
Iter 3: RMS(Cart)= 0.0000073580 RMS(Int)= 0.0000030138 |
|
Iter 4: RMS(Cart)= 0.0000005143 RMS(Int)= 0.0000001980 |
|
Iter 5: RMS(Cart)= 0.0000000378 RMS(Int)= 0.0000000157 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0144819656 0.0000050000 NO |
|
RMS gradient 0.0019860673 0.0001000000 NO |
|
MAX gradient 0.0119134863 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0787625017 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0053 Max(Angles) 1.65 |
|
Max(Dihed) 4.51 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3431 0.000144 -0.0008 1.3423 |
|
2. B(C 2,C 1) 1.5189 0.000242 -0.0010 1.5179 |
|
3. B(C 3,C 2) 1.5455 0.001251 -0.0037 1.5419 |
|
4. B(C 4,C 3) 1.5642 0.000732 -0.0024 1.5618 |
|
5. B(C 5,C 4) 1.4914 -0.000455 0.0015 1.4929 |
|
6. B(C 6,C 5) 1.3912 -0.000170 -0.0001 1.3910 |
|
7. B(C 7,C 6) 1.5223 0.000415 -0.0016 1.5206 |
|
8. B(C 8,C 7) 1.5374 -0.000079 0.0002 1.5376 |
|
9. B(C 9,C 8) 1.5214 0.000281 -0.0003 1.5211 |
|
10. B(C 10,C 9) 1.5066 -0.000393 0.0014 1.5080 |
|
11. B(C 11,C 10) 1.4206 0.001942 -0.0049 1.4157 |
|
12. B(C 12,C 11) 1.5012 -0.000346 0.0012 1.5023 |
|
13. B(C 13,C 12) 1.5297 0.000248 -0.0008 1.5290 |
|
14. B(C 14,C 13) 1.5026 -0.000006 0.0000 1.5026 |
|
15. B(C 15,C 14) 1.3816 -0.000004 0.0000 1.3816 |
|
16. B(C 16,C 15) 1.3847 0.000093 -0.0003 1.3844 |
|
17. B(C 17,C 16) 1.3804 -0.000115 0.0004 1.3809 |
|
18. B(C 18,C 17) 1.5016 -0.000018 -0.0000 1.5016 |
|
19. B(C 19,C 18) 1.5325 0.000101 -0.0004 1.5321 |
|
20. B(C 20,C 19) 1.5019 -0.000187 0.0005 1.5024 |
|
21. B(C 21,C 20) 1.3637 0.000039 -0.0001 1.3636 |
|
22. B(C 22,C 21) 1.4162 -0.000098 0.0003 1.4165 |
|
23. B(C 23,C 22) 1.3924 -0.000217 0.0003 1.3927 |
|
24. B(C 24,C 23) 1.3977 -0.000049 -0.0000 1.3977 |
|
25. B(C 25,C 24) 1.4188 -0.000194 0.0004 1.4192 |
|
26. B(C 26,C 25) 1.3696 0.000203 -0.0006 1.3691 |
|
27. B(C 27,C 26) 1.4105 -0.000310 -0.0003 1.4102 |
|
28. B(C 27,C 0) 1.4638 0.000107 -0.0004 1.4634 |
|
29. B(C 28,C 27) 1.3800 0.000286 -0.0001 1.3798 |
|
30. B(C 29,C 28) 1.3998 -0.000266 0.0009 1.4008 |
|
31. B(C 29,C 24) 1.4230 -0.000029 -0.0009 1.4222 |
|
32. B(C 30,C 29) 1.4158 -0.000152 0.0004 1.4162 |
|
33. B(C 31,C 30) 1.4415 -0.000048 -0.0001 1.4413 |
|
34. B(C 32,C 31) 1.3661 -0.000793 0.0016 1.3677 |
|
35. B(C 32,C 5) 1.4726 0.003235 -0.0053 1.4673 |
|
36. B(C 33,C 32) 1.4620 -0.000358 0.0010 1.4630 |
|
37. B(C 33,C 28) 1.4776 -0.000401 0.0010 1.4787 |
|
38. B(C 33,C 2) 1.5530 -0.000420 0.0012 1.5542 |
|
39. B(C 34,C 31) 1.4642 -0.000599 0.0019 1.4661 |
|
40. B(C 35,C 34) 1.4207 0.000175 -0.0008 1.4199 |
|
41. B(C 35,C 10) 1.4154 0.001206 -0.0027 1.4127 |
|
42. B(C 35,C 6) 1.4760 0.001558 -0.0033 1.4728 |
|
43. B(C 36,C 34) 1.4088 0.000437 -0.0013 1.4075 |
|
44. B(C 37,C 36) 1.4215 0.000100 -0.0002 1.4213 |
|
45. B(C 37,C 11) 1.3983 -0.000138 0.0000 1.3983 |
|
46. B(C 38,C 37) 1.4440 0.000276 -0.0005 1.4435 |
|
47. B(C 38,C 14) 1.4015 0.000018 0.0000 1.4016 |
|
48. B(C 39,C 38) 1.4161 -0.000022 -0.0002 1.4158 |
|
49. B(C 39,C 17) 1.4033 0.000131 -0.0004 1.4029 |
|
50. B(C 40,C 39) 1.4390 -0.000191 0.0007 1.4397 |
|
51. B(C 40,C 20) 1.4230 -0.000043 -0.0003 1.4227 |
|
52. B(C 41,C 40) 1.3972 0.000160 -0.0006 1.3966 |
|
53. B(C 41,C 36) 1.4320 -0.000048 -0.0000 1.4320 |
|
54. B(C 42,C 41) 1.4277 -0.000109 0.0003 1.4280 |
|
55. B(C 42,C 30) 1.3942 -0.000285 0.0008 1.3950 |
|
56. B(C 42,C 22) 1.4271 0.000063 -0.0010 1.4260 |
|
57. B(H 43,C 0) 1.0815 0.000047 -0.0001 1.0814 |
|
58. B(H 44,C 1) 1.0805 0.000021 -0.0001 1.0805 |
|
59. B(H 45,C 2) 1.1019 0.000049 -0.0001 1.1018 |
|
60. B(H 46,C 3) 1.0902 -0.000115 0.0003 1.0906 |
|
61. B(H 47,C 3) 1.0920 -0.000008 0.0000 1.0920 |
|
62. B(H 48,C 4) 1.1077 0.000454 -0.0013 1.1064 |
|
63. B(H 49,C 4) 1.0891 0.000175 -0.0005 1.0886 |
|
64. B(H 50,C 7) 1.0925 0.000041 -0.0001 1.0924 |
|
65. B(H 51,C 7) 1.0962 0.000070 -0.0002 1.0960 |
|
66. B(H 52,C 8) 1.0917 -0.000043 0.0001 1.0918 |
|
67. B(H 53,C 8) 1.0912 -0.000067 0.0002 1.0914 |
|
68. B(H 54,C 9) 1.0974 -0.000086 0.0002 1.0976 |
|
69. B(H 55,C 9) 1.0909 0.000114 -0.0004 1.0906 |
|
70. B(H 56,C 12) 1.0959 -0.000082 0.0002 1.0961 |
|
71. B(H 57,C 12) 1.0930 0.000256 -0.0007 1.0923 |
|
72. B(H 58,C 13) 1.0954 0.000033 -0.0001 1.0953 |
|
73. B(H 59,C 13) 1.0932 -0.000069 0.0002 1.0934 |
|
74. B(H 60,C 15) 1.0810 -0.000049 0.0001 1.0811 |
|
75. B(H 61,C 16) 1.0810 -0.000012 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0959 0.000020 -0.0001 1.0958 |
|
77. B(H 63,C 18) 1.0932 -0.000003 -0.0000 1.0932 |
|
78. B(H 64,C 19) 1.0924 -0.000036 0.0001 1.0924 |
|
79. B(H 65,C 19) 1.0961 0.000053 -0.0002 1.0959 |
|
80. B(H 66,C 21) 1.0818 -0.000001 -0.0001 1.0818 |
|
81. B(H 67,C 23) 1.0816 0.000067 -0.0003 1.0813 |
|
82. B(H 68,C 25) 1.0813 0.000056 -0.0002 1.0811 |
|
83. B(H 69,C 26) 1.0812 0.000011 -0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1048 0.000223 -0.0006 1.1042 |
|
85. A(C 1,C 0,C 27) 121.29 0.000635 -0.17 121.12 |
|
86. A(C 27,C 0,H 43) 118.15 -0.000105 0.03 118.18 |
|
87. A(C 1,C 0,H 43) 120.07 -0.000547 0.15 120.22 |
|
88. A(C 0,C 1,C 2) 120.73 0.000501 -0.17 120.56 |
|
89. A(C 0,C 1,H 44) 120.35 -0.000496 0.16 120.51 |
|
90. A(C 2,C 1,H 44) 118.38 0.000112 -0.03 118.35 |
|
91. A(C 33,C 2,H 45) 113.57 0.000679 -0.31 113.26 |
|
92. A(C 3,C 2,C 33) 108.56 0.000100 0.05 108.61 |
|
93. A(C 1,C 2,H 45) 104.90 -0.000237 0.12 105.02 |
|
94. A(C 1,C 2,C 33) 101.04 -0.001180 0.39 101.43 |
|
95. A(C 1,C 2,C 3) 122.34 0.001561 -0.54 121.80 |
|
96. A(C 3,C 2,H 45) 106.62 -0.000813 0.24 106.86 |
|
97. A(C 2,C 3,C 4) 107.81 0.000262 -0.05 107.76 |
|
98. A(C 4,C 3,H 46) 108.00 0.000257 -0.04 107.96 |
|
99. A(C 2,C 3,H 47) 107.52 -0.000001 0.03 107.55 |
|
100. A(C 4,C 3,H 47) 112.35 -0.000392 0.05 112.40 |
|
101. A(C 2,C 3,H 46) 112.58 -0.000344 0.06 112.64 |
|
102. A(H 46,C 3,H 47) 108.65 0.000196 -0.06 108.60 |
|
103. A(C 3,C 4,H 48) 99.85 -0.003089 1.16 101.01 |
|
104. A(C 3,C 4,H 49) 119.59 0.003043 -1.05 118.54 |
|
105. A(C 5,C 4,H 48) 104.33 -0.000538 0.38 104.71 |
|
106. A(C 3,C 4,C 5) 105.45 -0.000175 0.01 105.46 |
|
107. A(H 48,C 4,H 49) 98.60 -0.004008 1.46 100.06 |
|
108. A(C 5,C 4,H 49) 124.38 0.002035 -0.73 123.65 |
|
109. A(C 4,C 5,C 6) 139.52 0.004946 -1.65 137.88 |
|
110. A(C 4,C 5,C 32) 101.33 -0.002337 0.84 102.17 |
|
111. A(C 6,C 5,C 32) 107.94 -0.003800 1.25 109.19 |
|
112. A(C 7,C 6,C 35) 108.27 -0.000716 0.27 108.54 |
|
113. A(C 5,C 6,C 35) 113.69 -0.000539 0.12 113.81 |
|
114. A(C 5,C 6,C 7) 119.24 -0.001035 0.51 119.75 |
|
115. A(C 6,C 7,H 51) 112.62 -0.001221 0.45 113.07 |
|
116. A(C 8,C 7,H 50) 110.21 0.000545 -0.18 110.03 |
|
117. A(C 6,C 7,H 50) 110.90 0.000420 -0.17 110.73 |
|
118. A(C 6,C 7,C 8) 105.81 0.002214 -0.79 105.02 |
|
119. A(H 50,C 7,H 51) 107.00 -0.000554 0.22 107.21 |
|
120. A(C 8,C 7,H 51) 110.35 -0.001389 0.48 110.82 |
|
121. A(C 7,C 8,C 9) 108.26 -0.001005 0.37 108.64 |
|
122. A(C 9,C 8,H 52) 110.41 0.000407 -0.15 110.26 |
|
123. A(C 7,C 8,H 52) 110.87 -0.000228 0.07 110.94 |
|
124. A(C 9,C 8,H 53) 109.78 -0.000305 0.10 109.88 |
|
125. A(H 52,C 8,H 53) 108.62 0.000066 -0.04 108.58 |
|
126. A(C 7,C 8,H 53) 108.89 0.001075 -0.36 108.52 |
|
127. A(C 8,C 9,H 55) 113.62 0.000942 -0.34 113.27 |
|
128. A(C 10,C 9,H 55) 113.91 -0.001301 0.38 114.30 |
|
129. A(C 8,C 9,C 10) 111.23 -0.000915 0.43 111.66 |
|
130. A(C 10,C 9,H 54) 103.01 0.001502 -0.51 102.50 |
|
131. A(C 8,C 9,H 54) 106.98 0.000361 -0.15 106.83 |
|
132. A(H 54,C 9,H 55) 107.19 -0.000393 0.11 107.30 |
|
133. A(C 11,C 10,C 35) 112.99 -0.001609 0.55 113.54 |
|
134. A(C 9,C 10,C 35) 114.54 -0.000633 0.30 114.84 |
|
135. A(C 9,C 10,C 11) 120.98 -0.001415 0.65 121.64 |
|
136. A(C 10,C 11,C 37) 118.59 -0.001248 0.55 119.14 |
|
137. A(C 12,C 11,C 37) 122.05 0.000521 -0.16 121.89 |
|
138. A(C 10,C 11,C 12) 116.91 -0.000918 0.32 117.23 |
|
139. A(H 56,C 12,H 57) 105.43 -0.000478 0.17 105.61 |
|
140. A(C 13,C 12,H 57) 109.77 -0.000176 0.07 109.84 |
|
141. A(C 11,C 12,C 13) 116.27 -0.000174 0.05 116.32 |
|
142. A(C 11,C 12,H 57) 107.67 -0.000698 0.25 107.92 |
|
143. A(C 13,C 12,H 56) 109.48 0.000571 -0.20 109.28 |
|
144. A(C 11,C 12,H 56) 107.65 0.000918 -0.32 107.33 |
|
145. A(C 12,C 13,C 14) 115.42 0.000147 -0.06 115.37 |
|
146. A(H 58,C 13,H 59) 106.43 0.000002 -0.00 106.43 |
|
147. A(C 12,C 13,H 59) 109.50 0.000225 -0.08 109.42 |
|
148. A(C 14,C 13,H 59) 108.05 0.000570 -0.18 107.87 |
|
149. A(C 14,C 13,H 58) 107.71 -0.000355 0.11 107.82 |
|
150. A(C 12,C 13,H 58) 109.34 -0.000598 0.21 109.55 |
|
151. A(C 13,C 14,C 15) 117.37 -0.000107 0.04 117.41 |
|
152. A(C 15,C 14,C 38) 119.58 -0.000050 0.01 119.59 |
|
153. A(C 13,C 14,C 38) 122.90 0.000085 -0.02 122.88 |
|
154. A(C 14,C 15,C 16) 120.85 -0.000065 0.03 120.88 |
|
155. A(C 16,C 15,H 60) 119.71 -0.000026 0.00 119.71 |
|
156. A(C 14,C 15,H 60) 119.44 0.000087 -0.03 119.40 |
|
157. A(C 15,C 16,H 61) 119.71 -0.000119 0.05 119.75 |
|
158. A(C 17,C 16,H 61) 119.58 0.000084 -0.03 119.54 |
|
159. A(C 15,C 16,C 17) 120.71 0.000025 -0.01 120.70 |
|
160. A(C 18,C 17,C 39) 122.62 -0.000230 0.09 122.71 |
|
161. A(C 16,C 17,C 39) 119.60 0.000094 -0.05 119.55 |
|
162. A(C 16,C 17,C 18) 117.75 0.000143 -0.05 117.70 |
|
163. A(C 19,C 18,H 62) 108.46 -0.000037 0.02 108.48 |
|
164. A(C 19,C 18,H 63) 110.40 -0.000012 -0.01 110.39 |
|
165. A(H 62,C 18,H 63) 105.92 -0.000230 0.08 106.00 |
|
166. A(C 17,C 18,H 63) 108.72 0.000102 -0.04 108.67 |
|
167. A(C 17,C 18,H 62) 106.39 0.000043 -0.00 106.39 |
|
168. A(C 17,C 18,C 19) 116.38 0.000100 -0.03 116.35 |
|
169. A(C 20,C 19,H 65) 106.71 0.000259 -0.08 106.63 |
|
170. A(C 20,C 19,H 64) 108.81 0.000471 -0.16 108.65 |
|
171. A(C 18,C 19,C 20) 116.34 -0.000030 -0.00 116.34 |
|
172. A(C 18,C 19,H 64) 110.23 -0.000161 0.04 110.27 |
|
173. A(H 64,C 19,H 65) 106.08 -0.000107 0.04 106.12 |
|
174. A(C 18,C 19,H 65) 108.14 -0.000440 0.16 108.30 |
|
175. A(C 19,C 20,C 21) 117.85 -0.000064 -0.01 117.84 |
|
176. A(C 21,C 20,C 40) 120.65 0.000268 -0.08 120.57 |
|
177. A(C 19,C 20,C 40) 121.48 -0.000182 0.08 121.56 |
|
178. A(C 20,C 21,C 22) 122.27 -0.000040 -0.01 122.26 |
|
179. A(C 22,C 21,H 66) 118.19 0.000249 -0.07 118.12 |
|
180. A(C 20,C 21,H 66) 119.53 -0.000189 0.07 119.60 |
|
181. A(C 21,C 22,C 23) 122.31 0.000529 -0.23 122.09 |
|
182. A(C 23,C 22,C 42) 120.42 -0.000072 0.06 120.48 |
|
183. A(C 21,C 22,C 42) 117.24 -0.000438 0.16 117.40 |
|
184. A(C 22,C 23,C 24) 121.66 0.000350 -0.15 121.51 |
|
185. A(C 24,C 23,H 67) 119.33 -0.000211 0.09 119.42 |
|
186. A(C 22,C 23,H 67) 118.97 -0.000089 0.04 119.01 |
|
187. A(C 23,C 24,C 29) 117.90 -0.000379 0.15 118.05 |
|
188. A(C 23,C 24,C 25) 124.45 0.000870 -0.34 124.11 |
|
189. A(C 25,C 24,C 29) 117.63 -0.000476 0.19 117.81 |
|
190. A(C 24,C 25,C 26) 122.44 0.000489 -0.17 122.27 |
|
191. A(C 26,C 25,H 68) 119.33 -0.000694 0.24 119.57 |
|
192. A(C 24,C 25,H 68) 118.09 0.000221 -0.07 118.03 |
|
193. A(C 25,C 26,C 27) 120.20 0.000045 -0.00 120.20 |
|
194. A(C 27,C 26,H 69) 119.78 0.000247 -0.06 119.72 |
|
195. A(C 25,C 26,H 69) 119.98 -0.000317 0.08 120.06 |
|
196. A(C 26,C 27,C 28) 117.32 -0.000728 0.25 117.57 |
|
197. A(C 0,C 27,C 28) 115.03 -0.001050 0.30 115.33 |
|
198. A(C 0,C 27,C 26) 126.84 0.001794 -0.55 126.29 |
|
199. A(C 29,C 28,C 33) 120.85 -0.000063 0.02 120.87 |
|
200. A(C 27,C 28,C 33) 115.03 -0.000590 0.23 115.26 |
|
201. A(C 27,C 28,C 29) 124.07 0.000711 -0.27 123.79 |
|
202. A(C 28,C 29,C 30) 121.22 0.000235 -0.09 121.13 |
|
203. A(C 24,C 29,C 30) 120.83 -0.000095 0.05 120.88 |
|
204. A(C 24,C 29,C 28) 117.89 -0.000079 0.02 117.91 |
|
205. A(C 31,C 30,C 42) 119.86 -0.000350 0.15 120.01 |
|
206. A(C 29,C 30,C 42) 120.32 0.000428 -0.17 120.15 |
|
207. A(C 29,C 30,C 31) 119.81 -0.000132 0.05 119.86 |
|
208. A(C 32,C 31,C 34) 121.81 -0.000479 0.19 122.00 |
|
209. A(C 30,C 31,C 34) 119.91 0.000814 -0.26 119.65 |
|
210. A(C 30,C 31,C 32) 117.90 -0.000575 0.18 118.08 |
|
211. A(C 31,C 32,C 33) 124.68 0.000963 -0.27 124.40 |
|
212. A(C 5,C 32,C 33) 119.83 -0.001252 0.37 120.20 |
|
213. A(C 5,C 32,C 31) 109.44 0.001127 -0.41 109.03 |
|
214. A(C 28,C 33,C 32) 113.28 -0.000707 0.21 113.49 |
|
215. A(C 2,C 33,C 32) 114.31 0.001018 -0.37 113.95 |
|
216. A(C 2,C 33,C 28) 108.15 0.001622 -0.55 107.60 |
|
217. A(C 32,C 33,H 70) 107.01 -0.001743 0.61 107.62 |
|
218. A(C 28,C 33,H 70) 109.73 -0.000159 0.07 109.80 |
|
219. A(C 2,C 33,H 70) 103.89 -0.000079 0.06 103.94 |
|
220. A(C 35,C 34,C 36) 118.60 0.000129 0.01 118.61 |
|
221. A(C 31,C 34,C 36) 118.64 -0.000539 0.13 118.78 |
|
222. A(C 31,C 34,C 35) 120.41 -0.000494 0.20 120.62 |
|
223. A(C 10,C 35,C 34) 118.28 -0.001152 0.44 118.72 |
|
224. A(C 6,C 35,C 34) 109.98 -0.000027 0.08 110.06 |
|
225. A(C 6,C 35,C 10) 120.94 -0.001400 0.49 121.43 |
|
226. A(C 37,C 36,C 41) 120.35 0.000245 -0.10 120.24 |
|
227. A(C 34,C 36,C 41) 120.57 -0.000205 0.12 120.69 |
|
228. A(C 34,C 36,C 37) 118.79 -0.000207 0.06 118.84 |
|
229. A(C 36,C 37,C 38) 119.15 -0.000236 0.07 119.22 |
|
230. A(C 11,C 37,C 38) 120.43 -0.000077 0.01 120.44 |
|
231. A(C 11,C 37,C 36) 119.27 0.000041 0.02 119.28 |
|
232. A(C 37,C 38,C 39) 119.58 -0.000096 0.04 119.62 |
|
233. A(C 14,C 38,C 39) 119.47 0.000146 -0.05 119.41 |
|
234. A(C 14,C 38,C 37) 120.58 -0.000158 0.05 120.63 |
|
235. A(C 38,C 39,C 40) 120.25 0.000232 -0.08 120.17 |
|
236. A(C 17,C 39,C 40) 120.01 -0.000070 0.00 120.01 |
|
237. A(C 17,C 39,C 38) 119.46 -0.000219 0.10 119.56 |
|
238. A(C 39,C 40,C 41) 119.90 -0.000073 0.01 119.91 |
|
239. A(C 20,C 40,C 41) 119.21 -0.000194 0.07 119.28 |
|
240. A(C 20,C 40,C 39) 120.67 0.000209 -0.06 120.61 |
|
241. A(C 40,C 41,C 42) 119.75 -0.000316 0.08 119.84 |
|
242. A(C 36,C 41,C 42) 120.13 0.000422 -0.16 119.98 |
|
243. A(C 36,C 41,C 40) 120.08 -0.000160 0.10 120.18 |
|
244. A(C 30,C 42,C 41) 120.69 -0.000206 0.05 120.74 |
|
245. A(C 22,C 42,C 41) 120.49 0.000522 -0.15 120.35 |
|
246. A(C 22,C 42,C 30) 118.77 -0.000361 0.12 118.90 |
|
247. D(C 2,C 1,C 0,C 27) 9.61 0.002760 -1.00 8.60 |
|
248. D(H 44,C 1,C 0,C 27) -161.86 0.001832 -0.70 -162.56 |
|
249. D(H 44,C 1,C 0,H 43) 9.99 0.001676 -0.65 9.35 |
|
250. D(C 2,C 1,C 0,H 43) -178.54 0.002604 -0.95 -179.49 |
|
251. D(C 3,C 2,C 1,H 44) -34.44 -0.001879 0.83 -33.61 |
|
252. D(C 33,C 2,C 1,C 0) 33.45 -0.002802 1.03 34.48 |
|
253. D(C 33,C 2,C 1,H 44) -154.92 -0.001944 0.75 -154.17 |
|
254. D(H 45,C 2,C 1,H 44) 86.81 -0.002122 0.89 87.71 |
|
255. D(H 45,C 2,C 1,C 0) -84.81 -0.002980 1.17 -83.64 |
|
256. D(C 3,C 2,C 1,C 0) 153.93 -0.002737 1.11 155.04 |
|
257. D(H 46,C 3,C 2,C 33) -172.00 0.002883 -1.11 -173.11 |
|
258. D(C 4,C 3,C 2,C 33) -52.98 0.003166 -1.15 -54.13 |
|
259. D(C 4,C 3,C 2,C 1) -169.83 0.003612 -1.35 -171.18 |
|
260. D(H 47,C 3,C 2,C 33) 68.37 0.002846 -1.10 67.27 |
|
261. D(H 46,C 3,C 2,C 1) 71.16 0.003328 -1.31 69.85 |
|
262. D(H 47,C 3,C 2,H 45) -168.92 0.003237 -1.30 -170.22 |
|
263. D(C 4,C 3,C 2,H 45) 69.73 0.003557 -1.35 68.38 |
|
264. D(H 47,C 3,C 2,C 1) -48.48 0.003292 -1.31 -49.78 |
|
265. D(H 46,C 3,C 2,H 45) -49.28 0.003274 -1.31 -50.59 |
|
266. D(H 48,C 4,C 3,C 2) -33.18 0.002197 -0.95 -34.14 |
|
267. D(C 5,C 4,C 3,C 2) 74.79 0.000501 -0.15 74.64 |
|
268. D(H 48,C 4,C 3,H 47) -151.47 0.002260 -1.01 -152.47 |
|
269. D(H 49,C 4,C 3,C 2) -139.04 0.007941 -3.09 -142.13 |
|
270. D(H 49,C 4,C 3,H 46) -17.14 0.007830 -3.07 -20.22 |
|
271. D(H 49,C 4,C 3,H 47) 102.67 0.008004 -3.14 99.53 |
|
272. D(C 5,C 4,C 3,H 46) -163.32 0.000390 -0.13 -163.45 |
|
273. D(C 5,C 4,C 3,H 47) -43.50 0.000564 -0.20 -43.70 |
|
274. D(H 48,C 4,C 3,H 46) 88.71 0.002086 -0.93 87.78 |
|
275. D(C 6,C 5,C 4,H 48) -103.06 -0.001489 0.59 -102.47 |
|
276. D(C 6,C 5,C 4,H 49) 8.15 -0.006155 2.46 10.61 |
|
277. D(C 6,C 5,C 4,C 3) 152.24 0.002129 -0.80 151.44 |
|
278. D(C 32,C 5,C 4,H 48) 32.90 -0.006664 2.46 35.36 |
|
279. D(C 32,C 5,C 4,H 49) 144.11 -0.011329 4.33 148.44 |
|
280. D(C 32,C 5,C 4,C 3) -71.80 -0.003046 1.07 -70.73 |
|
281. D(C 35,C 6,C 5,C 4) 63.64 -0.007116 2.63 66.27 |
|
282. D(C 35,C 6,C 5,C 32) -70.60 -0.002404 0.89 -69.71 |
|
283. D(C 7,C 6,C 5,C 4) -166.73 -0.009879 3.69 -163.05 |
|
284. D(C 7,C 6,C 5,C 32) 59.03 -0.005167 1.94 60.98 |
|
285. D(H 51,C 7,C 6,C 35) 59.96 0.000625 -0.33 59.62 |
|
286. D(H 50,C 7,C 6,C 5) 47.79 0.001920 -0.78 47.01 |
|
287. D(C 8,C 7,C 6,C 35) -60.67 0.001589 -0.66 -61.34 |
|
288. D(C 8,C 7,C 6,C 5) 167.29 0.004127 -1.58 165.71 |
|
289. D(H 51,C 7,C 6,C 5) -72.08 0.003164 -1.25 -73.33 |
|
290. D(H 50,C 7,C 6,C 35) 179.83 -0.000619 0.13 179.96 |
|
291. D(H 53,C 8,C 7,H 51) -173.10 0.000298 -0.08 -173.18 |
|
292. D(H 53,C 8,C 7,H 50) 68.94 0.001497 -0.52 68.43 |
|
293. D(H 52,C 8,C 7,H 51) 67.45 -0.000322 0.15 67.61 |
|
294. D(H 52,C 8,C 7,C 6) -170.45 -0.001221 0.48 -169.97 |
|
295. D(H 52,C 8,C 7,H 50) -50.50 0.000876 -0.29 -50.79 |
|
296. D(C 9,C 8,C 7,H 51) -53.79 -0.000035 0.05 -53.74 |
|
297. D(H 53,C 8,C 7,C 6) -51.01 -0.000601 0.26 -50.75 |
|
298. D(C 9,C 8,C 7,H 50) -171.75 0.001164 -0.39 -172.14 |
|
299. D(C 9,C 8,C 7,C 6) 68.30 -0.000934 0.38 68.68 |
|
300. D(H 55,C 9,C 8,H 53) -68.98 -0.000252 0.20 -68.78 |
|
301. D(H 55,C 9,C 8,C 7) 172.28 -0.000782 0.36 172.63 |
|
302. D(H 55,C 9,C 8,H 52) 50.74 -0.000109 0.12 50.86 |
|
303. D(H 54,C 9,C 8,H 52) -67.34 -0.000407 0.28 -67.06 |
|
304. D(H 54,C 9,C 8,H 53) 172.93 -0.000550 0.36 173.30 |
|
305. D(C 10,C 9,C 8,H 53) 61.15 -0.002070 0.83 61.97 |
|
306. D(H 54,C 9,C 8,C 7) 54.19 -0.001079 0.52 54.71 |
|
307. D(C 10,C 9,C 8,H 52) -179.13 -0.001927 0.75 -178.38 |
|
308. D(C 10,C 9,C 8,C 7) -57.60 -0.002600 0.99 -56.61 |
|
309. D(C 11,C 10,C 9,C 8) -178.46 0.001112 -0.47 -178.94 |
|
310. D(C 11,C 10,C 9,H 54) 67.25 0.000290 -0.23 67.02 |
|
311. D(C 35,C 10,C 9,H 55) 170.70 0.006489 -2.50 168.21 |
|
312. D(C 35,C 10,C 9,C 8) 40.73 0.007137 -2.74 37.99 |
|
313. D(C 11,C 10,C 9,H 55) -48.49 0.000463 -0.23 -48.72 |
|
314. D(C 35,C 10,C 9,H 54) -73.56 0.006316 -2.49 -76.05 |
|
315. D(C 37,C 11,C 10,C 35) 39.36 0.006321 -2.39 36.97 |
|
316. D(C 37,C 11,C 10,C 9) -102.00 0.011913 -4.51 -106.51 |
|
317. D(C 12,C 11,C 10,C 35) -158.01 0.000745 -0.29 -158.29 |
|
318. D(C 12,C 11,C 10,C 9) 60.63 0.006338 -2.41 58.23 |
|
319. D(H 57,C 12,C 11,C 37) 141.35 -0.002445 0.93 142.28 |
|
320. D(H 57,C 12,C 11,C 10) -20.64 0.003679 -1.43 -22.07 |
|
321. D(H 56,C 12,C 11,C 37) -105.41 -0.002890 1.10 -104.32 |
|
322. D(H 56,C 12,C 11,C 10) 92.60 0.003234 -1.26 91.34 |
|
323. D(C 13,C 12,C 11,C 37) 17.77 -0.001527 0.60 18.37 |
|
324. D(C 13,C 12,C 11,C 10) -144.22 0.004598 -1.76 -145.98 |
|
325. D(H 59,C 13,C 12,H 56) -16.33 0.001515 -0.61 -16.93 |
|
326. D(H 58,C 13,C 12,H 57) -17.29 0.001374 -0.55 -17.84 |
|
327. D(H 58,C 13,C 12,H 56) -132.58 0.001724 -0.68 -133.26 |
|
328. D(H 58,C 13,C 12,C 11) 105.19 0.000167 -0.12 105.08 |
|
329. D(H 59,C 13,C 12,C 11) -138.55 -0.000042 -0.04 -138.60 |
|
330. D(C 14,C 13,C 12,H 57) -138.88 0.002199 -0.82 -139.70 |
|
331. D(C 14,C 13,C 12,H 56) 105.83 0.002549 -0.95 104.89 |
|
332. D(H 59,C 13,C 12,H 57) 98.96 0.001165 -0.48 98.48 |
|
333. D(C 14,C 13,C 12,C 11) -16.39 0.000992 -0.38 -16.78 |
|
334. D(C 38,C 14,C 13,H 58) -113.87 0.001150 -0.38 -114.25 |
|
335. D(C 38,C 14,C 13,H 59) 131.53 0.001041 -0.35 131.18 |
|
336. D(C 15,C 14,C 13,H 58) 61.67 0.000058 0.01 61.68 |
|
337. D(C 15,C 14,C 13,H 59) -52.93 -0.000051 0.05 -52.89 |
|
338. D(C 38,C 14,C 13,C 12) 8.60 0.000200 -0.07 8.53 |
|
339. D(C 15,C 14,C 13,C 12) -175.86 -0.000891 0.33 -175.54 |
|
340. D(H 60,C 15,C 14,C 38) 177.52 -0.000478 0.17 177.70 |
|
341. D(H 60,C 15,C 14,C 13) 1.83 0.000569 -0.20 1.62 |
|
342. D(C 16,C 15,C 14,C 38) -2.02 0.000117 -0.03 -2.06 |
|
343. D(C 16,C 15,C 14,C 13) -177.72 0.001164 -0.41 -178.13 |
|
344. D(H 61,C 16,C 15,C 14) -177.60 -0.000197 0.05 -177.55 |
|
345. D(C 17,C 16,C 15,H 60) -176.25 0.001142 -0.41 -176.65 |
|
346. D(C 17,C 16,C 15,C 14) 3.29 0.000545 -0.20 3.10 |
|
347. D(H 61,C 16,C 15,H 60) 2.86 0.000400 -0.16 2.70 |
|
348. D(C 39,C 17,C 16,H 61) -178.71 0.000227 -0.07 -178.78 |
|
349. D(C 39,C 17,C 16,C 15) 0.40 -0.000516 0.17 0.57 |
|
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000019 -0.01 3.25 |
|
351. D(C 18,C 17,C 16,C 15) -177.64 -0.000762 0.24 -177.40 |
|
352. D(H 63,C 18,C 17,C 39) 136.13 0.000902 -0.37 135.76 |
|
353. D(H 62,C 18,C 17,C 39) -110.20 0.000706 -0.30 -110.50 |
|
354. D(H 62,C 18,C 17,C 16) 67.78 0.000967 -0.38 67.40 |
|
355. D(H 63,C 18,C 17,C 16) -45.90 0.001163 -0.44 -46.34 |
|
356. D(C 19,C 18,C 17,C 39) 10.75 0.000755 -0.29 10.46 |
|
357. D(C 19,C 18,C 17,C 16) -171.27 0.001017 -0.37 -171.64 |
|
358. D(H 65,C 19,C 18,H 63) 118.42 -0.000512 0.19 118.61 |
|
359. D(H 65,C 19,C 18,C 17) -117.07 -0.000304 0.10 -116.97 |
|
360. D(H 64,C 19,C 18,H 63) 2.86 -0.000049 0.03 2.89 |
|
361. D(H 64,C 19,C 18,H 62) -112.78 0.000255 -0.07 -112.85 |
|
362. D(H 64,C 19,C 18,C 17) 127.38 0.000159 -0.06 127.32 |
|
363. D(C 20,C 19,C 18,H 63) -121.60 -0.000530 0.21 -121.39 |
|
364. D(H 65,C 19,C 18,H 62) 2.78 -0.000209 0.09 2.87 |
|
365. D(C 20,C 19,C 18,H 62) 122.76 -0.000227 0.11 122.87 |
|
366. D(C 20,C 19,C 18,C 17) 2.91 -0.000322 0.12 3.03 |
|
367. D(C 40,C 20,C 19,H 65) 106.35 -0.000728 0.29 106.64 |
|
368. D(C 40,C 20,C 19,H 64) -139.59 -0.000494 0.22 -139.37 |
|
369. D(C 40,C 20,C 19,C 18) -14.40 -0.000338 0.14 -14.26 |
|
370. D(C 21,C 20,C 19,H 65) -71.70 -0.001460 0.54 -71.16 |
|
371. D(C 21,C 20,C 19,H 64) 42.36 -0.001227 0.47 42.83 |
|
372. D(C 21,C 20,C 19,C 18) 167.55 -0.001070 0.39 167.94 |
|
373. D(C 22,C 21,C 20,C 19) 177.38 0.001827 -0.66 176.72 |
|
374. D(H 66,C 21,C 20,C 40) -179.66 -0.000229 0.05 -179.61 |
|
375. D(H 66,C 21,C 20,C 19) -1.59 0.000488 -0.20 -1.79 |
|
376. D(C 22,C 21,C 20,C 40) -0.69 0.001110 -0.42 -1.10 |
|
377. D(C 42,C 22,C 21,H 66) 174.32 -0.000755 0.32 174.64 |
|
378. D(C 42,C 22,C 21,C 20) -4.66 -0.002072 0.77 -3.89 |
|
379. D(C 23,C 22,C 21,H 66) -3.96 -0.001457 0.57 -3.39 |
|
380. D(C 23,C 22,C 21,C 20) 177.06 -0.002774 1.03 178.09 |
|
381. D(H 67,C 23,C 22,C 42) -176.77 0.000097 -0.07 -176.84 |
|
382. D(H 67,C 23,C 22,C 21) 1.45 0.000816 -0.33 1.12 |
|
383. D(C 24,C 23,C 22,C 42) 0.97 0.001552 -0.59 0.38 |
|
384. D(C 24,C 23,C 22,C 21) 179.20 0.002271 -0.85 178.34 |
|
385. D(C 29,C 24,C 23,H 67) 174.68 -0.001127 0.44 175.13 |
|
386. D(C 29,C 24,C 23,C 22) -3.05 -0.002590 0.97 -2.09 |
|
387. D(C 25,C 24,C 23,H 67) -3.74 -0.001749 0.69 -3.05 |
|
388. D(C 25,C 24,C 23,C 22) 178.53 -0.003212 1.21 179.74 |
|
389. D(H 68,C 25,C 24,C 29) -179.16 0.001036 -0.41 -179.58 |
|
390. D(H 68,C 25,C 24,C 23) -0.74 0.001658 -0.66 -1.39 |
|
391. D(C 26,C 25,C 24,C 29) -3.35 0.001262 -0.49 -3.84 |
|
392. D(C 26,C 25,C 24,C 23) 175.08 0.001883 -0.74 174.34 |
|
393. D(H 69,C 26,C 25,H 68) -4.43 -0.001155 0.46 -3.96 |
|
394. D(H 69,C 26,C 25,C 24) 179.81 -0.001420 0.56 180.37 |
|
395. D(C 27,C 26,C 25,H 68) 173.42 -0.001946 0.72 174.14 |
|
396. D(C 27,C 26,C 25,C 24) -2.34 -0.002212 0.81 -1.53 |
|
397. D(C 28,C 27,C 26,H 69) -175.12 0.000298 -0.12 -175.24 |
|
398. D(C 28,C 27,C 26,C 25) 7.03 0.001100 -0.38 6.65 |
|
399. D(C 0,C 27,C 26,H 69) 15.73 0.000326 -0.14 15.58 |
|
400. D(C 0,C 27,C 26,C 25) -162.12 0.001127 -0.40 -162.53 |
|
401. D(C 28,C 27,C 0,H 43) 165.28 -0.000846 0.27 165.55 |
|
402. D(C 28,C 27,C 0,C 1) -22.71 -0.001036 0.34 -22.38 |
|
403. D(C 26,C 27,C 0,H 43) -25.35 -0.000852 0.30 -25.05 |
|
404. D(C 26,C 27,C 0,C 1) 146.65 -0.001041 0.36 147.01 |
|
405. D(C 33,C 28,C 27,C 26) 176.33 -0.000589 0.23 176.56 |
|
406. D(C 33,C 28,C 27,C 0) -13.24 -0.000305 0.16 -13.09 |
|
407. D(C 29,C 28,C 27,C 26) -6.34 0.000827 -0.34 -6.67 |
|
408. D(C 29,C 28,C 27,C 0) 164.10 0.001112 -0.41 163.69 |
|
409. D(C 30,C 29,C 28,C 33) 0.78 -0.001601 0.57 1.35 |
|
410. D(C 30,C 29,C 28,C 27) -176.41 -0.003084 1.17 -175.24 |
|
411. D(C 24,C 29,C 28,C 33) 177.93 -0.000207 0.03 177.97 |
|
412. D(C 24,C 29,C 28,C 27) 0.74 -0.001690 0.63 1.37 |
|
413. D(C 30,C 29,C 24,C 25) -178.73 0.002029 -0.75 -179.48 |
|
414. D(C 30,C 29,C 24,C 23) 2.74 0.001428 -0.52 2.22 |
|
415. D(C 28,C 29,C 24,C 25) 4.10 0.000631 -0.21 3.89 |
|
416. D(C 28,C 29,C 24,C 23) -174.43 0.000030 0.02 -174.41 |
|
417. D(C 42,C 30,C 29,C 28) 176.73 0.002208 -0.87 175.86 |
|
418. D(C 42,C 30,C 29,C 24) -0.34 0.000772 -0.31 -0.65 |
|
419. D(C 31,C 30,C 29,C 28) -4.78 -0.000169 0.03 -4.74 |
|
420. D(C 31,C 30,C 29,C 24) 178.15 -0.001604 0.59 178.74 |
|
421. D(C 34,C 31,C 30,C 42) 2.50 0.000976 -0.37 2.13 |
|
422. D(C 34,C 31,C 30,C 29) -175.99 0.003329 -1.25 -177.24 |
|
423. D(C 32,C 31,C 30,C 42) 175.62 -0.001261 0.53 176.14 |
|
424. D(C 32,C 31,C 30,C 29) -2.88 0.001092 -0.36 -3.23 |
|
425. D(C 33,C 32,C 31,C 34) -171.76 -0.002234 0.87 -170.89 |
|
426. D(C 33,C 32,C 31,C 30) 15.26 -0.000046 0.00 15.26 |
|
427. D(C 5,C 32,C 31,C 34) -19.42 -0.000808 0.26 -19.15 |
|
428. D(C 5,C 32,C 31,C 30) 167.61 0.001380 -0.61 167.00 |
|
429. D(C 33,C 32,C 5,C 6) -148.69 0.004273 -1.46 -150.16 |
|
430. D(C 33,C 32,C 5,C 4) 59.62 0.003370 -1.18 58.44 |
|
431. D(C 31,C 32,C 5,C 6) 57.41 0.002261 -0.72 56.70 |
|
432. D(C 31,C 32,C 5,C 4) -94.27 0.001358 -0.43 -94.71 |
|
433. D(H 70,C 33,C 32,C 5) 70.85 -0.001981 0.78 71.64 |
|
434. D(C 28,C 33,C 32,C 31) -18.39 -0.001570 0.55 -17.83 |
|
435. D(C 28,C 33,C 32,C 5) -168.09 -0.003813 1.43 -166.66 |
|
436. D(C 2,C 33,C 32,C 5) -43.58 -0.001328 0.53 -43.05 |
|
437. D(H 70,C 33,C 28,C 29) 129.27 -0.000592 0.18 129.45 |
|
438. D(H 70,C 33,C 28,C 27) -53.30 0.000798 -0.36 -53.66 |
|
439. D(C 32,C 33,C 28,C 29) 9.76 0.002198 -0.78 8.98 |
|
440. D(C 32,C 33,C 28,C 27) -172.81 0.003588 -1.32 -174.14 |
|
441. D(C 2,C 33,C 28,C 29) -118.03 0.000088 -0.01 -118.04 |
|
442. D(C 2,C 33,C 28,C 27) 59.40 0.001478 -0.55 58.85 |
|
443. D(H 70,C 33,C 2,H 45) 162.78 0.000206 -0.05 162.73 |
|
444. D(H 70,C 33,C 2,C 3) -78.82 -0.000326 0.10 -78.72 |
|
445. D(H 70,C 33,C 2,C 1) 51.01 0.000865 -0.28 50.72 |
|
446. D(C 32,C 33,C 2,H 45) -80.97 -0.001437 0.55 -80.42 |
|
447. D(C 32,C 33,C 2,C 3) 37.44 -0.001969 0.70 38.14 |
|
448. D(C 2,C 33,C 32,C 31) 106.12 0.000914 -0.35 105.77 |
|
449. D(C 32,C 33,C 2,C 1) 167.26 -0.000778 0.32 167.58 |
|
450. D(C 28,C 33,C 2,H 45) 46.23 -0.000288 0.08 46.31 |
|
451. D(C 28,C 33,C 2,C 3) 164.63 -0.000820 0.23 164.86 |
|
452. D(H 70,C 33,C 32,C 31) -139.45 0.000261 -0.09 -139.54 |
|
453. D(C 28,C 33,C 2,C 1) -65.55 0.000371 -0.15 -65.69 |
|
454. D(C 36,C 34,C 31,C 32) -171.94 0.001923 -0.74 -172.68 |
|
455. D(C 36,C 34,C 31,C 30) 0.90 -0.000406 0.18 1.08 |
|
456. D(C 35,C 34,C 31,C 32) -9.55 -0.001361 0.46 -9.09 |
|
457. D(C 35,C 34,C 31,C 30) 163.28 -0.003690 1.39 164.67 |
|
458. D(C 10,C 35,C 34,C 31) -144.12 0.004991 -1.76 -145.88 |
|
459. D(C 6,C 35,C 34,C 36) 163.03 -0.002563 1.01 164.04 |
|
460. D(C 6,C 35,C 34,C 31) 0.64 0.000835 -0.22 0.42 |
|
461. D(C 34,C 35,C 10,C 11) -40.63 -0.005103 1.90 -38.74 |
|
462. D(C 34,C 35,C 10,C 9) 103.32 -0.010604 4.06 107.38 |
|
463. D(C 6,C 35,C 10,C 11) 178.58 -0.000980 0.34 178.92 |
|
464. D(C 6,C 35,C 10,C 9) -37.47 -0.006480 2.51 -34.97 |
|
465. D(C 34,C 35,C 6,C 7) -95.67 0.005289 -2.00 -97.67 |
|
466. D(C 34,C 35,C 6,C 5) 39.28 0.002653 -0.93 38.36 |
|
467. D(C 10,C 35,C 6,C 7) 48.01 0.001124 -0.44 47.57 |
|
468. D(C 10,C 35,C 34,C 36) 18.27 0.001593 -0.53 17.73 |
|
469. D(C 10,C 35,C 6,C 5) -177.04 -0.001512 0.63 -176.41 |
|
470. D(C 41,C 36,C 34,C 35) -166.95 0.002977 -1.13 -168.08 |
|
471. D(C 41,C 36,C 34,C 31) -4.24 -0.000356 0.09 -4.15 |
|
472. D(C 37,C 36,C 34,C 35) 6.88 0.001226 -0.46 6.42 |
|
473. D(C 37,C 36,C 34,C 31) 169.58 -0.002107 0.76 170.34 |
|
474. D(C 38,C 37,C 36,C 34) -175.98 0.001353 -0.54 -176.52 |
|
475. D(C 11,C 37,C 36,C 41) 165.63 -0.001854 0.65 166.28 |
|
476. D(C 11,C 37,C 36,C 34) -8.21 -0.000078 -0.03 -8.24 |
|
477. D(C 38,C 37,C 11,C 12) -9.72 0.000865 -0.35 -10.07 |
|
478. D(C 38,C 37,C 11,C 10) 151.97 -0.005294 2.01 153.98 |
|
479. D(C 36,C 37,C 11,C 12) -177.33 0.002336 -0.87 -178.20 |
|
480. D(C 38,C 37,C 36,C 41) -2.14 -0.000422 0.15 -1.99 |
|
481. D(C 36,C 37,C 11,C 10) -15.64 -0.003823 1.49 -14.15 |
|
482. D(C 39,C 38,C 37,C 36) -4.78 -0.000111 0.05 -4.73 |
|
483. D(C 39,C 38,C 37,C 11) -172.41 0.001324 -0.46 -172.87 |
|
484. D(C 14,C 38,C 37,C 36) 168.16 -0.001121 0.41 168.56 |
|
485. D(C 14,C 38,C 37,C 11) 0.53 0.000313 -0.11 0.42 |
|
486. D(C 39,C 38,C 14,C 15) -2.83 -0.000790 0.28 -2.55 |
|
487. D(C 39,C 38,C 14,C 13) 172.61 -0.001907 0.69 173.30 |
|
488. D(C 37,C 38,C 14,C 15) -175.78 0.000236 -0.08 -175.86 |
|
489. D(C 37,C 38,C 14,C 13) -0.34 -0.000881 0.32 -0.01 |
|
490. D(C 40,C 39,C 38,C 14) -167.47 0.001424 -0.51 -167.97 |
|
491. D(C 17,C 39,C 38,C 37) 179.46 -0.000221 0.06 179.52 |
|
492. D(C 17,C 39,C 38,C 14) 6.44 0.000800 -0.30 6.14 |
|
493. D(C 40,C 39,C 17,C 18) -13.37 -0.000485 0.20 -13.17 |
|
494. D(C 40,C 39,C 17,C 16) 168.69 -0.000752 0.27 168.97 |
|
495. D(C 38,C 39,C 17,C 18) 172.72 0.000119 -0.01 172.71 |
|
496. D(C 40,C 39,C 38,C 37) 5.55 0.000404 -0.15 5.41 |
|
497. D(C 38,C 39,C 17,C 16) -5.22 -0.000148 0.07 -5.15 |
|
498. D(C 41,C 40,C 20,C 21) 5.33 0.000706 -0.26 5.07 |
|
499. D(C 41,C 40,C 20,C 19) -172.66 -0.000040 -0.01 -172.67 |
|
500. D(C 39,C 40,C 20,C 21) -169.24 0.001409 -0.51 -169.76 |
|
501. D(C 39,C 40,C 20,C 19) 12.76 0.000663 -0.26 12.50 |
|
502. D(C 41,C 40,C 39,C 38) 0.71 -0.000150 0.04 0.75 |
|
503. D(C 41,C 40,C 39,C 17) -173.16 0.000487 -0.17 -173.34 |
|
504. D(C 20,C 40,C 39,C 38) 175.25 -0.000864 0.30 175.54 |
|
505. D(C 20,C 40,C 39,C 17) 1.38 -0.000227 0.08 1.46 |
|
506. D(C 42,C 41,C 40,C 39) 170.22 -0.002089 0.78 171.00 |
|
507. D(C 42,C 41,C 40,C 20) -4.40 -0.001407 0.53 -3.87 |
|
508. D(C 36,C 41,C 40,C 39) -7.70 -0.000375 0.15 -7.55 |
|
509. D(C 36,C 41,C 40,C 20) 177.68 0.000307 -0.10 177.58 |
|
510. D(C 42,C 41,C 36,C 37) -169.45 0.002410 -0.88 -170.33 |
|
511. D(C 42,C 41,C 36,C 34) 4.28 0.000604 -0.19 4.09 |
|
512. D(C 40,C 41,C 36,C 37) 8.46 0.000674 -0.25 8.21 |
|
513. D(C 40,C 41,C 36,C 34) -177.81 -0.001133 0.45 -177.37 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000018 -0.01 -0.79 |
|
515. D(C 22,C 42,C 41,C 40) -1.02 0.000381 -0.15 -1.17 |
|
516. D(C 22,C 42,C 41,C 36) 176.90 -0.001346 0.49 177.38 |
|
517. D(C 41,C 42,C 30,C 31) -2.55 -0.000754 0.28 -2.27 |
|
518. D(C 41,C 42,C 30,C 29) 175.93 -0.003129 1.18 177.12 |
|
519. D(C 22,C 42,C 30,C 31) 179.73 0.000531 -0.20 179.53 |
|
520. D(C 22,C 42,C 30,C 29) -1.79 -0.001843 0.70 -1.08 |
|
521. D(C 41,C 42,C 22,C 23) -176.22 0.002022 -0.74 -176.96 |
|
522. D(C 41,C 42,C 22,C 21) 5.47 0.001322 -0.49 4.98 |
|
523. D(C 30,C 42,C 22,C 23) 1.50 0.000722 -0.26 1.25 |
|
524. D(C 30,C 42,C 41,C 40) -178.70 0.001709 -0.64 -179.34 |
|
525. D(C 30,C 42,C 22,C 21) -176.80 0.000022 -0.01 -176.81 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 12 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.997713 -2.688388 3.987236 |
|
C 5.789136 -1.494135 3.411247 |
|
C 6.941972 -0.531553 3.191413 |
|
C 6.903992 0.542559 2.085749 |
|
C 8.322906 1.189352 2.001190 |
|
C 9.182529 0.174023 1.323654 |
|
C 10.315145 0.156194 0.516651 |
|
C 10.655816 -1.094412 -0.278667 |
|
C 11.712482 -0.640934 -1.299451 |
|
C 12.994583 -0.302627 -0.553884 |
|
C 12.761446 0.745557 0.504836 |
|
C 13.817081 1.234809 1.311337 |
|
C 14.984905 1.863825 0.605845 |
|
C 16.356195 1.661366 1.251059 |
|
C 16.332984 1.211423 2.684475 |
|
C 17.545809 1.106512 3.337874 |
|
C 17.611407 0.661928 4.647261 |
|
C 16.471712 0.252303 5.310608 |
|
C 16.610797 -0.160453 6.747644 |
|
C 15.375680 -0.794537 7.395589 |
|
C 14.184830 -0.997988 6.502480 |
|
C 13.167393 -1.778678 6.965916 |
|
C 11.972581 -1.977933 6.231640 |
|
C 10.952001 -2.807138 6.690240 |
|
C 9.763838 -2.968616 5.972160 |
|
C 8.691895 -3.802312 6.384293 |
|
C 7.500277 -3.846723 5.711757 |
|
C 7.290280 -3.024119 4.585729 |
|
C 8.364575 -2.295310 4.117908 |
|
C 9.601332 -2.223443 4.771766 |
|
C 10.633910 -1.379711 4.294660 |
|
C 10.456233 -0.655498 3.061227 |
|
C 9.305593 -0.864582 2.352379 |
|
C 8.109086 -1.512656 2.889681 |
|
C 11.550727 0.169092 2.539827 |
|
C 11.534853 0.626093 1.195353 |
|
C 12.763887 0.213591 3.252235 |
|
C 13.889789 0.838440 2.650356 |
|
C 15.157355 0.822338 3.340810 |
|
C 15.237118 0.276493 4.644764 |
|
C 14.089343 -0.363708 5.232590 |
|
C 12.898960 -0.460284 4.508552 |
|
C 11.825990 -1.258801 5.008960 |
|
H 5.173887 -3.373380 4.133687 |
|
H 4.784463 -1.142370 3.226057 |
|
H 7.056812 -0.000200 4.149728 |
|
H 6.185078 1.335452 2.295095 |
|
H 6.615872 0.047846 1.155800 |
|
H 8.633337 1.156491 3.062617 |
|
H 8.394679 2.259384 1.814329 |
|
H 9.773150 -1.474964 -0.797749 |
|
H 11.041198 -1.908767 0.345482 |
|
H 11.900245 -1.421075 -2.039773 |
|
H 11.338336 0.245150 -1.815232 |
|
H 13.259627 -1.186278 0.040746 |
|
H 13.835564 -0.093188 -1.215898 |
|
H 14.778044 2.937242 0.525249 |
|
H 14.999062 1.489392 -0.420135 |
|
H 16.925941 0.922780 0.677022 |
|
H 16.922657 2.595276 1.201673 |
|
H 18.454578 1.372068 2.815994 |
|
H 18.565583 0.624594 5.153986 |
|
H 16.869203 0.746238 7.306144 |
|
H 17.472941 -0.826392 6.838684 |
|
H 15.637302 -1.751687 7.852577 |
|
H 15.045922 -0.146044 8.215206 |
|
H 13.253796 -2.248461 7.936511 |
|
H 11.066777 -3.300990 7.645272 |
|
H 8.809013 -4.364929 7.299959 |
|
H 6.705146 -4.490945 6.060658 |
|
H 7.704342 -2.173116 2.102758 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.334035 -5.080317 7.534785 |
|
1 C 6.0000 0 12.011 10.939881 -2.823506 6.446322 |
|
2 C 6.0000 0 12.011 13.118425 -1.004489 6.030896 |
|
3 C 6.0000 0 12.011 13.046654 1.025287 3.941495 |
|
4 C 6.0000 0 12.011 15.728013 2.247550 3.781702 |
|
5 C 6.0000 0 12.011 17.352466 0.328856 2.501344 |
|
6 C 6.0000 0 12.011 19.492799 0.295165 0.976329 |
|
7 C 6.0000 0 12.011 20.136573 -2.068139 -0.526604 |
|
8 C 6.0000 0 12.011 22.133383 -1.211190 -2.455606 |
|
9 C 6.0000 0 12.011 24.556203 -0.571881 -1.046689 |
|
10 C 6.0000 0 12.011 24.115638 1.408899 0.954001 |
|
11 C 6.0000 0 12.011 26.110500 2.333451 2.478069 |
|
12 C 6.0000 0 12.011 28.317366 3.522118 1.144881 |
|
13 C 6.0000 0 12.011 30.908729 3.139527 2.364159 |
|
14 C 6.0000 0 12.011 30.864866 2.289259 5.072922 |
|
15 C 6.0000 0 12.011 33.156775 2.091005 6.307668 |
|
16 C 6.0000 0 12.011 33.280736 1.250864 8.782050 |
|
17 C 6.0000 0 12.011 31.127024 0.476783 10.035595 |
|
18 C 6.0000 0 12.011 31.389858 -0.303211 12.751199 |
|
19 C 6.0000 0 12.011 29.055825 -1.501457 13.975639 |
|
20 C 6.0000 0 12.011 26.805444 -1.885924 12.287907 |
|
21 C 6.0000 0 12.011 24.882767 -3.361214 13.163673 |
|
22 C 6.0000 0 12.011 22.624898 -3.737751 11.776093 |
|
23 C 6.0000 0 12.011 20.696283 -5.304722 12.642722 |
|
24 C 6.0000 0 12.011 18.450981 -5.609870 11.285748 |
|
25 C 6.0000 0 12.011 16.425301 -7.185328 12.064565 |
|
26 C 6.0000 0 12.011 14.173470 -7.269253 10.793656 |
|
27 C 6.0000 0 12.011 13.776633 -5.714757 8.665772 |
|
28 C 6.0000 0 12.011 15.806756 -4.337507 7.781718 |
|
29 C 6.0000 0 12.011 18.143888 -4.201698 9.017331 |
|
30 C 6.0000 0 12.011 20.095178 -2.607277 8.115731 |
|
31 C 6.0000 0 12.011 19.759416 -1.238711 5.784881 |
|
32 C 6.0000 0 12.011 17.585023 -1.633824 4.445352 |
|
33 C 6.0000 0 12.011 15.323953 -2.858505 5.460705 |
|
34 C 6.0000 0 12.011 21.827710 0.319537 4.799577 |
|
35 C 6.0000 0 12.011 21.797713 1.183144 2.258890 |
|
36 C 6.0000 0 12.011 24.120250 0.403628 6.145833 |
|
37 C 6.0000 0 12.011 26.247897 1.584421 5.008447 |
|
38 C 6.0000 0 12.011 28.643249 1.553994 6.313215 |
|
39 C 6.0000 0 12.011 28.793980 0.522496 8.777331 |
|
40 C 6.0000 0 12.011 26.625000 -0.687309 9.888163 |
|
41 C 6.0000 0 12.011 24.375502 -0.869811 8.519929 |
|
42 C 6.0000 0 12.011 22.347882 -2.378790 9.465564 |
|
43 H 1.0000 0 1.008 9.777230 -6.374765 7.811537 |
|
44 H 1.0000 0 1.008 9.041324 -2.158766 6.096365 |
|
45 H 1.0000 0 1.008 13.335443 -0.000378 7.841850 |
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46 H 1.0000 0 1.008 11.688103 2.523638 4.337101 |
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47 H 1.0000 0 1.008 12.502187 0.090415 2.184145 |
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48 H 1.0000 0 1.008 16.314642 2.185451 5.787508 |
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49 H 1.0000 0 1.008 15.863644 4.269616 3.428584 |
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50 H 1.0000 0 1.008 18.468577 -2.787279 -1.507527 |
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51 H 1.0000 0 1.008 20.864840 -3.607046 0.652865 |
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52 H 1.0000 0 1.008 22.488205 -2.685442 -3.854613 |
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53 H 1.0000 0 1.008 21.426349 0.463266 -3.430291 |
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54 H 1.0000 0 1.008 25.057064 -2.241741 0.076999 |
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55 H 1.0000 0 1.008 26.145427 -0.176100 -2.297713 |
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56 H 1.0000 0 1.008 27.926455 5.550583 0.992577 |
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57 H 1.0000 0 1.008 28.344119 2.814542 -0.793940 |
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58 H 1.0000 0 1.008 31.985394 1.743801 1.279387 |
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59 H 1.0000 0 1.008 31.979188 4.904361 2.270833 |
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60 H 1.0000 0 1.008 34.874099 2.592832 5.321457 |
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61 H 1.0000 0 1.008 35.083867 1.180312 9.739621 |
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62 H 1.0000 0 1.008 31.878173 1.410186 13.806612 |
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63 H 1.0000 0 1.008 33.019073 -1.561654 12.923240 |
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64 H 1.0000 0 1.008 29.550217 -3.310208 14.839221 |
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65 H 1.0000 0 1.008 28.432673 -0.275982 15.524489 |
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66 H 1.0000 0 1.008 25.046045 -4.248975 14.997832 |
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67 H 1.0000 0 1.008 20.913177 -6.237966 14.447471 |
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68 H 1.0000 0 1.008 16.646621 -8.248520 13.794924 |
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69 H 1.0000 0 1.008 12.670889 -8.486656 11.452984 |
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70 H 1.0000 0 1.008 14.559097 -4.106593 3.973636 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:17.713 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.89052833333522 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.2188192 -0.108219E+03 0.172E-01 0.53 0.0 T |
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2 -108.2181442 0.675031E-03 0.146E-01 0.52 1.0 T |
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3 -108.2159233 0.222089E-02 0.225E-01 0.54 1.0 T |
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4 -108.2184951 -0.257173E-02 0.616E-02 0.54 1.0 T |
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5 -108.2188957 -0.400628E-03 0.105E-02 0.53 1.1 T |
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6 -108.2189050 -0.935082E-05 0.415E-03 0.53 2.9 T |
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7 -108.2189058 -0.756651E-06 0.193E-03 0.53 6.1 T |
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8 -108.2189059 -0.103706E-06 0.583E-04 0.53 20.4 T |
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9 -108.2189059 -0.132707E-07 0.190E-04 0.53 62.4 T |
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|
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*** convergence criteria satisfied after 9 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6563926 -17.8614 |
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... ... ... ... |
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94 2.0000 -0.3856017 -10.4928 |
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95 2.0000 -0.3827717 -10.4157 |
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96 2.0000 -0.3660854 -9.9617 |
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97 2.0000 -0.3605748 -9.8117 |
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98 2.0000 -0.3524979 -9.5920 |
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99 2.0000 -0.3315875 -9.0230 |
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100 1.9999 -0.3089981 -8.4083 (HOMO) |
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101 0.0001 -0.2895720 -7.8797 (LUMO) |
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102 -0.2731228 -7.4320 |
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103 -0.2499779 -6.8022 |
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104 -0.2369917 -6.4489 |
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105 -0.2363480 -6.4314 |
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... ... ... |
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200 0.7449249 20.2704 |
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------------------------------------------------------------- |
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HL-Gap 0.0194261 Eh 0.5286 eV |
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Fermi-level -0.2992850 Eh -8.1440 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.162 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.381%) |
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Dispersion ... 0 min, 0.002 sec ( 1.051%) |
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classical contributions ... 0 min, 0.000 sec ( 0.222%) |
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integral evaluation ... 0 min, 0.023 sec ( 14.278%) |
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iterations ... 0 min, 0.060 sec ( 36.851%) |
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molecular gradient ... 0 min, 0.075 sec ( 46.499%) |
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printout ... 0 min, 0.001 sec ( 0.690%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.329472158936 Eh :: |
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:: gradient norm 0.060843395006 Eh/a0 :: |
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:: HOMO-LUMO gap 0.528610626924 eV :: |
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::.................................................:: |
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:: SCC energy -108.218905910245 Eh :: |
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:: -> isotropic ES 0.006131947584 Eh :: |
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:: -> anisotropic ES 0.012298526682 Eh :: |
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:: -> anisotropic XC 0.048141157223 Eh :: |
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:: -> dispersion -0.114655014869 Eh :: |
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:: repulsion energy 1.888392303177 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000002 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.329472158936 Eh | |
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| GRADIENT NORM 0.060843395006 Eh/α | |
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| HOMO-LUMO GAP 0.528610626924 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:17.905 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.193 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.192 sec |
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* ratio c/w: 0.996 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.163 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.162 sec |
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* ratio c/w: 0.996 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.329472158940 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.329472159 Eh |
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Current gradient norm .... 0.060843395 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.772715305 |
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Lowest eigenvalues of augmented Hessian: |
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-0.032836102 0.007885328 0.009714140 0.012009350 0.012456151 |
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Length of the computed step .... 0.821457463 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.032836 |
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iter: 1 x= -0.053752 g= 27.959832 f(x)= 0.584792 |
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iter: 2 x= -0.078997 g= 9.470422 f(x)= 0.239087 |
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iter: 3 x= -0.102370 g= 3.732004 f(x)= 0.087228 |
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iter: 4 x= -0.114915 g= 1.926991 f(x)= 0.024173 |
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iter: 5 x= -0.117278 g= 1.424251 f(x)= 0.003365 |
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iter: 6 x= -0.117343 g= 1.349833 f(x)= 0.000089 |
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iter: 7 x= -0.117343 g= 1.347833 f(x)= 0.000000 |
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iter: 8 x= -0.117343 g= 1.347831 f(x)= 0.000000 |
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iter: 9 x= -0.117343 g= 1.347831 f(x)= -0.000000 |
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The output lambda is .... -0.117343 (9 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0690207411 RMS(Int)= 0.4739521344 |
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Iter 1: RMS(Cart)= 0.0019554134 RMS(Int)= 0.0006992714 |
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Iter 2: RMS(Cart)= 0.0001073970 RMS(Int)= 0.0000347303 |
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Iter 3: RMS(Cart)= 0.0000073843 RMS(Int)= 0.0000030733 |
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Iter 4: RMS(Cart)= 0.0000005193 RMS(Int)= 0.0000002008 |
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Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000162 |
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done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0128251750 0.0000050000 NO |
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RMS gradient 0.0017559178 0.0001000000 NO |
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MAX gradient 0.0110397032 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0821048234 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0053 Max(Angles) 1.63 |
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Max(Dihed) 4.70 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
|
Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3422 0.000097 -0.0007 1.3415 |
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2. B(C 2,C 1) 1.5179 0.000215 -0.0009 1.5169 |
|
3. B(C 3,C 2) 1.5420 0.000800 -0.0029 1.5390 |
|
4. B(C 4,C 3) 1.5617 0.000615 -0.0024 1.5593 |
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5. B(C 5,C 4) 1.4930 -0.000440 0.0018 1.4947 |
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6. B(C 6,C 5) 1.3908 -0.000322 0.0002 1.3911 |
|
7. B(C 7,C 6) 1.5207 0.000207 -0.0012 1.5195 |
|
8. B(C 8,C 7) 1.5376 -0.000086 0.0003 1.5379 |
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9. B(C 9,C 8) 1.5212 0.000005 0.0001 1.5213 |
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10. B(C 10,C 9) 1.5080 -0.000240 0.0012 1.5092 |
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11. B(C 11,C 10) 1.4157 0.000824 -0.0038 1.4119 |
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12. B(C 12,C 11) 1.5024 -0.000042 0.0006 1.5030 |
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13. B(C 13,C 12) 1.5290 0.000101 -0.0006 1.5284 |
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14. B(C 14,C 13) 1.5026 0.000017 -0.0000 1.5025 |
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15. B(C 15,C 14) 1.3816 -0.000025 0.0000 1.3817 |
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16. B(C 16,C 15) 1.3844 0.000055 -0.0003 1.3841 |
|
17. B(C 17,C 16) 1.3808 -0.000010 0.0003 1.3811 |
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18. B(C 18,C 17) 1.5016 -0.000042 0.0000 1.5016 |
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19. B(C 19,C 18) 1.5321 0.000096 -0.0004 1.5318 |
|
20. B(C 20,C 19) 1.5024 -0.000037 0.0003 1.5027 |
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21. B(C 21,C 20) 1.3636 0.000115 -0.0002 1.3634 |
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22. B(C 22,C 21) 1.4165 0.000148 -0.0001 1.4164 |
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23. B(C 23,C 22) 1.3927 0.000004 0.0001 1.3927 |
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24. B(C 24,C 23) 1.3977 0.000160 -0.0003 1.3973 |
|
25. B(C 25,C 24) 1.4191 0.000010 0.0001 1.4193 |
|
26. B(C 26,C 25) 1.3690 0.000250 -0.0007 1.3684 |
|
27. B(C 27,C 26) 1.4102 -0.000479 0.0001 1.4103 |
|
28. B(C 27,C 0) 1.4634 0.000195 -0.0006 1.4629 |
|
29. B(C 28,C 27) 1.3799 0.000118 0.0000 1.3799 |
|
30. B(C 29,C 28) 1.4008 0.000005 0.0006 1.4014 |
|
31. B(C 29,C 24) 1.4222 -0.000497 -0.0001 1.4221 |
|
32. B(C 30,C 29) 1.4162 -0.000084 0.0003 1.4165 |
|
33. B(C 31,C 30) 1.4413 -0.000108 -0.0001 1.4412 |
|
34. B(C 32,C 31) 1.3675 -0.000731 0.0017 1.3692 |
|
35. B(C 32,C 5) 1.4670 0.002122 -0.0053 1.4617 |
|
36. B(C 33,C 32) 1.4630 -0.000566 0.0014 1.4644 |
|
37. B(C 33,C 28) 1.4786 -0.000565 0.0015 1.4801 |
|
38. B(C 33,C 2) 1.5543 -0.000095 0.0004 1.5547 |
|
39. B(C 34,C 31) 1.4662 -0.000445 0.0016 1.4678 |
|
40. B(C 35,C 34) 1.4201 -0.000260 -0.0002 1.4199 |
|
41. B(C 35,C 10) 1.4127 0.001024 -0.0028 1.4098 |
|
42. B(C 35,C 6) 1.4728 0.001180 -0.0032 1.4695 |
|
43. B(C 36,C 34) 1.4076 0.000278 -0.0012 1.4064 |
|
44. B(C 37,C 36) 1.4214 0.000098 -0.0001 1.4212 |
|
45. B(C 37,C 11) 1.3983 -0.000162 0.0002 1.3986 |
|
46. B(C 38,C 37) 1.4435 0.000009 -0.0002 1.4433 |
|
47. B(C 38,C 14) 1.4015 0.000063 -0.0001 1.4015 |
|
48. B(C 39,C 38) 1.4158 -0.000070 -0.0001 1.4158 |
|
49. B(C 39,C 17) 1.4029 0.000081 -0.0003 1.4026 |
|
50. B(C 40,C 39) 1.4397 -0.000040 0.0004 1.4402 |
|
51. B(C 40,C 20) 1.4227 -0.000145 -0.0001 1.4226 |
|
52. B(C 41,C 40) 1.3966 0.000028 -0.0003 1.3963 |
|
53. B(C 41,C 36) 1.4320 -0.000312 0.0003 1.4323 |
|
54. B(C 42,C 41) 1.4280 0.000072 0.0000 1.4281 |
|
55. B(C 42,C 30) 1.3950 -0.000180 0.0007 1.3957 |
|
56. B(C 42,C 22) 1.4260 -0.000347 -0.0004 1.4257 |
|
57. B(H 43,C 0) 1.0814 0.000060 -0.0001 1.0812 |
|
58. B(H 44,C 1) 1.0805 0.000041 -0.0001 1.0804 |
|
59. B(H 45,C 2) 1.1018 0.000046 -0.0001 1.1016 |
|
60. B(H 46,C 3) 1.0906 -0.000071 0.0003 1.0908 |
|
61. B(H 47,C 3) 1.0920 0.000001 0.0000 1.0921 |
|
62. B(H 48,C 4) 1.1064 0.000423 -0.0014 1.1050 |
|
63. B(H 49,C 4) 1.0886 0.000088 -0.0004 1.0882 |
|
64. B(H 50,C 7) 1.0924 0.000038 -0.0001 1.0923 |
|
65. B(H 51,C 7) 1.0960 0.000126 -0.0003 1.0957 |
|
66. B(H 52,C 8) 1.0918 -0.000027 0.0001 1.0919 |
|
67. B(H 53,C 8) 1.0914 -0.000063 0.0002 1.0916 |
|
68. B(H 54,C 9) 1.0976 -0.000068 0.0002 1.0978 |
|
69. B(H 55,C 9) 1.0906 0.000074 -0.0003 1.0903 |
|
70. B(H 56,C 12) 1.0961 -0.000057 0.0002 1.0963 |
|
71. B(H 57,C 12) 1.0923 0.000179 -0.0006 1.0916 |
|
72. B(H 58,C 13) 1.0953 0.000028 -0.0001 1.0952 |
|
73. B(H 59,C 13) 1.0934 -0.000047 0.0002 1.0936 |
|
74. B(H 60,C 15) 1.0811 -0.000009 0.0001 1.0811 |
|
75. B(H 61,C 16) 1.0810 -0.000000 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0958 0.000026 -0.0001 1.0957 |
|
77. B(H 63,C 18) 1.0932 -0.000005 0.0000 1.0932 |
|
78. B(H 64,C 19) 1.0924 -0.000031 0.0001 1.0925 |
|
79. B(H 65,C 19) 1.0959 0.000042 -0.0001 1.0958 |
|
80. B(H 66,C 21) 1.0818 -0.000023 -0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0813 -0.000012 -0.0001 1.0811 |
|
82. B(H 68,C 25) 1.0811 -0.000001 -0.0001 1.0810 |
|
83. B(H 69,C 26) 1.0812 0.000026 -0.0001 1.0811 |
|
84. B(H 70,C 33) 1.1042 0.000188 -0.0006 1.1036 |
|
85. A(C 1,C 0,C 27) 121.12 0.000527 -0.18 120.94 |
|
86. A(C 27,C 0,H 43) 118.18 -0.000040 0.02 118.20 |
|
87. A(C 1,C 0,H 43) 120.22 -0.000508 0.17 120.39 |
|
88. A(C 0,C 1,C 2) 120.56 0.000445 -0.18 120.38 |
|
89. A(C 0,C 1,H 44) 120.51 -0.000427 0.16 120.68 |
|
90. A(C 2,C 1,H 44) 118.36 0.000066 -0.01 118.34 |
|
91. A(C 33,C 2,H 45) 113.27 0.000700 -0.36 112.90 |
|
92. A(C 3,C 2,C 33) 108.60 0.000010 0.07 108.67 |
|
93. A(C 1,C 2,H 45) 105.01 -0.000291 0.14 105.16 |
|
94. A(C 1,C 2,C 33) 101.43 -0.000991 0.39 101.82 |
|
95. A(C 1,C 2,C 3) 121.80 0.001292 -0.50 121.30 |
|
96. A(C 3,C 2,H 45) 106.88 -0.000620 0.20 107.08 |
|
97. A(C 2,C 3,C 4) 107.76 0.000191 -0.06 107.69 |
|
98. A(C 4,C 3,H 46) 107.95 -0.000096 0.09 108.04 |
|
99. A(C 2,C 3,H 47) 107.55 -0.000171 0.10 107.65 |
|
100. A(C 4,C 3,H 47) 112.41 0.000024 -0.08 112.33 |
|
101. A(C 2,C 3,H 46) 112.65 -0.000100 0.00 112.65 |
|
102. A(H 46,C 3,H 47) 108.60 0.000150 -0.05 108.55 |
|
103. A(C 3,C 4,H 48) 100.99 -0.002553 1.10 102.09 |
|
104. A(C 3,C 4,H 49) 118.44 0.002221 -0.93 117.51 |
|
105. A(C 5,C 4,H 48) 104.69 -0.001056 0.57 105.26 |
|
106. A(C 3,C 4,C 5) 105.43 0.000009 -0.05 105.38 |
|
107. A(H 48,C 4,H 49) 100.10 -0.003394 1.40 101.50 |
|
108. A(C 5,C 4,H 49) 123.55 0.002580 -0.98 122.57 |
|
109. A(C 4,C 5,C 6) 137.81 0.004133 -1.63 136.18 |
|
110. A(C 4,C 5,C 32) 102.21 -0.002023 0.84 103.05 |
|
111. A(C 6,C 5,C 32) 109.24 -0.003106 1.19 110.43 |
|
112. A(C 7,C 6,C 35) 108.53 -0.000518 0.24 108.78 |
|
113. A(C 5,C 6,C 35) 113.76 -0.000095 0.02 113.78 |
|
114. A(C 5,C 6,C 7) 119.76 -0.001371 0.64 120.40 |
|
115. A(C 6,C 7,H 51) 113.08 -0.001120 0.45 113.53 |
|
116. A(C 8,C 7,H 50) 110.03 0.000312 -0.13 109.91 |
|
117. A(C 6,C 7,H 50) 110.73 0.000427 -0.17 110.56 |
|
118. A(C 6,C 7,C 8) 104.99 0.001896 -0.77 104.22 |
|
119. A(H 50,C 7,H 51) 107.21 -0.000507 0.21 107.42 |
|
120. A(C 8,C 7,H 51) 110.83 -0.000960 0.38 111.21 |
|
121. A(C 7,C 8,C 9) 108.63 -0.000846 0.35 108.98 |
|
122. A(C 9,C 8,H 52) 110.26 0.000478 -0.18 110.08 |
|
123. A(C 7,C 8,H 52) 110.95 -0.000425 0.15 111.10 |
|
124. A(C 9,C 8,H 53) 109.88 -0.000258 0.09 109.96 |
|
125. A(H 52,C 8,H 53) 108.58 0.000103 -0.05 108.53 |
|
126. A(C 7,C 8,H 53) 108.52 0.000958 -0.36 108.16 |
|
127. A(C 8,C 9,H 55) 113.27 0.000886 -0.37 112.90 |
|
128. A(C 10,C 9,H 55) 114.33 -0.001074 0.35 114.68 |
|
129. A(C 8,C 9,C 10) 111.62 -0.000693 0.39 112.01 |
|
130. A(C 10,C 9,H 54) 102.51 0.000993 -0.38 102.13 |
|
131. A(C 8,C 9,H 54) 106.86 0.000201 -0.10 106.75 |
|
132. A(H 54,C 9,H 55) 107.29 -0.000187 0.06 107.35 |
|
133. A(C 11,C 10,C 35) 113.47 -0.001676 0.64 114.10 |
|
134. A(C 9,C 10,C 35) 114.75 -0.000601 0.30 115.05 |
|
135. A(C 9,C 10,C 11) 121.66 -0.000884 0.52 122.19 |
|
136. A(C 10,C 11,C 37) 119.10 -0.000619 0.41 119.51 |
|
137. A(C 12,C 11,C 37) 121.86 0.000278 -0.11 121.75 |
|
138. A(C 10,C 11,C 12) 117.18 -0.000968 0.35 117.53 |
|
139. A(H 56,C 12,H 57) 105.61 -0.000380 0.16 105.77 |
|
140. A(C 13,C 12,H 57) 109.84 -0.000035 0.02 109.86 |
|
141. A(C 11,C 12,C 13) 116.33 -0.000016 0.01 116.34 |
|
142. A(C 11,C 12,H 57) 107.92 -0.000730 0.28 108.20 |
|
143. A(C 13,C 12,H 56) 109.27 0.000355 -0.15 109.12 |
|
144. A(C 11,C 12,H 56) 107.33 0.000774 -0.31 107.02 |
|
145. A(C 12,C 13,C 14) 115.36 0.000056 -0.04 115.32 |
|
146. A(H 58,C 13,H 59) 106.43 -0.000024 0.00 106.43 |
|
147. A(C 12,C 13,H 59) 109.42 0.000298 -0.10 109.32 |
|
148. A(C 14,C 13,H 59) 107.87 0.000379 -0.13 107.74 |
|
149. A(C 14,C 13,H 58) 107.82 -0.000261 0.09 107.92 |
|
150. A(C 12,C 13,H 58) 109.55 -0.000450 0.18 109.73 |
|
151. A(C 13,C 14,C 15) 117.41 -0.000032 0.02 117.43 |
|
152. A(C 15,C 14,C 38) 119.59 -0.000087 0.02 119.61 |
|
153. A(C 13,C 14,C 38) 122.88 0.000062 -0.02 122.85 |
|
154. A(C 14,C 15,C 16) 120.88 0.000020 0.01 120.89 |
|
155. A(C 16,C 15,H 60) 119.71 -0.000046 0.01 119.72 |
|
156. A(C 14,C 15,H 60) 119.40 0.000023 -0.02 119.38 |
|
157. A(C 15,C 16,H 61) 119.75 -0.000043 0.03 119.78 |
|
158. A(C 17,C 16,H 61) 119.54 0.000027 -0.02 119.53 |
|
159. A(C 15,C 16,C 17) 120.70 0.000010 -0.01 120.69 |
|
160. A(C 18,C 17,C 39) 122.72 -0.000136 0.07 122.79 |
|
161. A(C 16,C 17,C 39) 119.55 -0.000022 -0.02 119.53 |
|
162. A(C 16,C 17,C 18) 117.70 0.000164 -0.06 117.64 |
|
163. A(C 19,C 18,H 62) 108.48 -0.000072 0.04 108.52 |
|
164. A(C 19,C 18,H 63) 110.39 0.000046 -0.03 110.36 |
|
165. A(H 62,C 18,H 63) 106.00 -0.000175 0.07 106.07 |
|
166. A(C 17,C 18,H 63) 108.67 0.000088 -0.04 108.63 |
|
167. A(C 17,C 18,H 62) 106.39 0.000020 0.01 106.39 |
|
168. A(C 17,C 18,C 19) 116.35 0.000066 -0.03 116.32 |
|
169. A(C 20,C 19,H 65) 106.63 0.000142 -0.05 106.58 |
|
170. A(C 20,C 19,H 64) 108.65 0.000308 -0.12 108.53 |
|
171. A(C 18,C 19,C 20) 116.34 -0.000037 0.01 116.34 |
|
172. A(C 18,C 19,H 64) 110.27 -0.000000 -0.01 110.27 |
|
173. A(H 64,C 19,H 65) 106.12 -0.000109 0.04 106.16 |
|
174. A(C 18,C 19,H 65) 108.30 -0.000317 0.14 108.43 |
|
175. A(C 19,C 20,C 21) 117.83 0.000002 -0.01 117.82 |
|
176. A(C 21,C 20,C 40) 120.57 0.000179 -0.07 120.49 |
|
177. A(C 19,C 20,C 40) 121.56 -0.000162 0.08 121.64 |
|
178. A(C 20,C 21,C 22) 122.26 -0.000082 0.01 122.27 |
|
179. A(C 22,C 21,H 66) 118.12 0.000180 -0.06 118.06 |
|
180. A(C 20,C 21,H 66) 119.60 -0.000075 0.04 119.65 |
|
181. A(C 21,C 22,C 23) 122.09 0.000264 -0.15 121.93 |
|
182. A(C 23,C 22,C 42) 120.48 0.000052 0.02 120.50 |
|
183. A(C 21,C 22,C 42) 117.40 -0.000299 0.13 117.53 |
|
184. A(C 22,C 23,C 24) 121.51 0.000025 -0.07 121.44 |
|
185. A(C 24,C 23,H 67) 119.42 0.000024 0.03 119.46 |
|
186. A(C 22,C 23,H 67) 119.01 -0.000001 0.02 119.03 |
|
187. A(C 23,C 24,C 29) 118.05 -0.000197 0.11 118.16 |
|
188. A(C 23,C 24,C 25) 124.11 0.000489 -0.26 123.86 |
|
189. A(C 25,C 24,C 29) 117.81 -0.000278 0.14 117.96 |
|
190. A(C 24,C 25,C 26) 122.27 0.000300 -0.13 122.13 |
|
191. A(C 26,C 25,H 68) 119.57 -0.000389 0.18 119.75 |
|
192. A(C 24,C 25,H 68) 118.03 0.000099 -0.05 117.98 |
|
193. A(C 25,C 26,C 27) 120.20 0.000014 -0.00 120.19 |
|
194. A(C 27,C 26,H 69) 119.72 0.000254 -0.08 119.64 |
|
195. A(C 25,C 26,H 69) 120.06 -0.000286 0.09 120.15 |
|
196. A(C 26,C 27,C 28) 117.57 -0.000486 0.21 117.78 |
|
197. A(C 0,C 27,C 28) 115.33 -0.000927 0.31 115.64 |
|
198. A(C 0,C 27,C 26) 126.29 0.001413 -0.52 125.77 |
|
199. A(C 29,C 28,C 33) 120.87 -0.000090 0.03 120.90 |
|
200. A(C 27,C 28,C 33) 115.26 -0.000367 0.18 115.44 |
|
201. A(C 27,C 28,C 29) 123.79 0.000520 -0.24 123.56 |
|
202. A(C 28,C 29,C 30) 121.13 0.000070 -0.05 121.08 |
|
203. A(C 24,C 29,C 30) 120.88 0.000063 0.00 120.88 |
|
204. A(C 24,C 29,C 28) 117.90 -0.000071 0.03 117.93 |
|
205. A(C 31,C 30,C 42) 120.00 -0.000110 0.09 120.09 |
|
206. A(C 29,C 30,C 42) 120.15 0.000168 -0.10 120.05 |
|
207. A(C 29,C 30,C 31) 119.85 -0.000077 0.03 119.88 |
|
208. A(C 32,C 31,C 34) 121.99 -0.000253 0.14 122.13 |
|
209. A(C 30,C 31,C 34) 119.66 0.000508 -0.21 119.45 |
|
210. A(C 30,C 31,C 32) 118.07 -0.000452 0.17 118.23 |
|
211. A(C 31,C 32,C 33) 124.44 0.000763 -0.24 124.20 |
|
212. A(C 5,C 32,C 33) 120.17 -0.000781 0.27 120.44 |
|
213. A(C 5,C 32,C 31) 109.02 0.000815 -0.36 108.65 |
|
214. A(C 28,C 33,C 32) 113.47 -0.000416 0.15 113.62 |
|
215. A(C 2,C 33,C 32) 113.94 0.000773 -0.32 113.62 |
|
216. A(C 2,C 33,C 28) 107.61 0.001280 -0.51 107.11 |
|
217. A(C 32,C 33,H 70) 107.64 -0.001293 0.51 108.15 |
|
218. A(C 28,C 33,H 70) 109.80 -0.000154 0.07 109.87 |
|
219. A(C 2,C 33,H 70) 103.93 -0.000219 0.12 104.04 |
|
220. A(C 35,C 34,C 36) 118.60 0.000124 0.00 118.60 |
|
221. A(C 31,C 34,C 36) 118.76 -0.000486 0.15 118.91 |
|
222. A(C 31,C 34,C 35) 120.62 -0.000353 0.16 120.77 |
|
223. A(C 10,C 35,C 34) 118.70 -0.000762 0.37 119.07 |
|
224. A(C 6,C 35,C 34) 110.05 -0.000275 0.13 110.18 |
|
225. A(C 6,C 35,C 10) 121.39 -0.001144 0.46 121.84 |
|
226. A(C 37,C 36,C 41) 120.24 0.000073 -0.06 120.18 |
|
227. A(C 34,C 36,C 41) 120.69 0.000107 0.04 120.73 |
|
228. A(C 34,C 36,C 37) 118.84 -0.000308 0.08 118.92 |
|
229. A(C 36,C 37,C 38) 119.22 -0.000072 0.04 119.26 |
|
230. A(C 11,C 37,C 38) 120.45 0.000027 -0.01 120.44 |
|
231. A(C 11,C 37,C 36) 119.27 -0.000174 0.06 119.32 |
|
232. A(C 37,C 38,C 39) 119.62 -0.000094 0.04 119.66 |
|
233. A(C 14,C 38,C 39) 119.41 0.000078 -0.04 119.37 |
|
234. A(C 14,C 38,C 37) 120.63 -0.000071 0.03 120.66 |
|
235. A(C 38,C 39,C 40) 120.17 0.000124 -0.06 120.11 |
|
236. A(C 17,C 39,C 40) 120.01 -0.000113 0.02 120.03 |
|
237. A(C 17,C 39,C 38) 119.56 -0.000055 0.06 119.62 |
|
238. A(C 39,C 40,C 41) 119.91 -0.000114 0.02 119.93 |
|
239. A(C 20,C 40,C 41) 119.28 -0.000127 0.05 119.34 |
|
240. A(C 20,C 40,C 39) 120.61 0.000197 -0.06 120.55 |
|
241. A(C 40,C 41,C 42) 119.83 -0.000218 0.08 119.91 |
|
242. A(C 36,C 41,C 42) 119.98 0.000180 -0.11 119.87 |
|
243. A(C 36,C 41,C 40) 120.18 0.000007 0.05 120.22 |
|
244. A(C 30,C 42,C 41) 120.74 -0.000244 0.07 120.80 |
|
245. A(C 22,C 42,C 41) 120.34 0.000400 -0.14 120.21 |
|
246. A(C 22,C 42,C 30) 118.89 -0.000185 0.08 118.98 |
|
247. D(C 2,C 1,C 0,C 27) 8.60 0.002308 -0.93 7.66 |
|
248. D(H 44,C 1,C 0,C 27) -162.57 0.001665 -0.72 -163.29 |
|
249. D(H 44,C 1,C 0,H 43) 9.35 0.001489 -0.65 8.70 |
|
250. D(C 2,C 1,C 0,H 43) -179.48 0.002132 -0.86 -180.34 |
|
251. D(C 3,C 2,C 1,H 44) -33.62 -0.001870 0.92 -32.70 |
|
252. D(C 33,C 2,C 1,C 0) 34.48 -0.002414 0.99 35.47 |
|
253. D(C 33,C 2,C 1,H 44) -154.17 -0.001828 0.80 -153.37 |
|
254. D(H 45,C 2,C 1,H 44) 87.71 -0.002082 0.98 88.69 |
|
255. D(H 45,C 2,C 1,C 0) -83.65 -0.002668 1.17 -82.48 |
|
256. D(C 3,C 2,C 1,C 0) 155.03 -0.002456 1.11 156.14 |
|
257. D(H 46,C 3,C 2,C 33) -173.12 0.002719 -1.14 -174.26 |
|
258. D(C 4,C 3,C 2,C 33) -54.15 0.002665 -1.07 -55.22 |
|
259. D(C 4,C 3,C 2,C 1) -171.19 0.003113 -1.32 -172.51 |
|
260. D(H 47,C 3,C 2,C 33) 67.26 0.002705 -1.14 66.11 |
|
261. D(H 46,C 3,C 2,C 1) 69.84 0.003166 -1.39 68.46 |
|
262. D(H 47,C 3,C 2,H 45) -170.22 0.003185 -1.41 -171.63 |
|
263. D(C 4,C 3,C 2,H 45) 68.37 0.003145 -1.34 67.03 |
|
264. D(H 47,C 3,C 2,C 1) -49.78 0.003152 -1.39 -51.17 |
|
265. D(H 46,C 3,C 2,H 45) -50.59 0.003199 -1.41 -52.00 |
|
266. D(H 48,C 4,C 3,C 2) -34.15 0.002478 -1.17 -35.33 |
|
267. D(C 5,C 4,C 3,C 2) 74.61 0.000428 -0.19 74.42 |
|
268. D(H 48,C 4,C 3,H 47) -152.48 0.002552 -1.22 -153.70 |
|
269. D(H 49,C 4,C 3,C 2) -142.12 0.007319 -3.17 -145.29 |
|
270. D(H 49,C 4,C 3,H 46) -20.20 0.007255 -3.16 -23.36 |
|
271. D(H 49,C 4,C 3,H 47) 99.55 0.007393 -3.22 96.33 |
|
272. D(C 5,C 4,C 3,H 46) -163.47 0.000364 -0.18 -163.65 |
|
273. D(C 5,C 4,C 3,H 47) -43.72 0.000502 -0.24 -43.96 |
|
274. D(H 48,C 4,C 3,H 46) 87.77 0.002414 -1.16 86.61 |
|
275. D(C 6,C 5,C 4,H 48) -102.43 -0.001550 0.70 -101.73 |
|
276. D(C 6,C 5,C 4,H 49) 10.61 -0.005469 2.50 13.11 |
|
277. D(C 6,C 5,C 4,C 3) 151.49 0.001628 -0.68 150.81 |
|
278. D(C 32,C 5,C 4,H 48) 35.36 -0.005645 2.36 37.72 |
|
279. D(C 32,C 5,C 4,H 49) 148.41 -0.009565 4.15 152.56 |
|
280. D(C 32,C 5,C 4,C 3) -70.71 -0.002468 0.97 -69.73 |
|
281. D(C 35,C 6,C 5,C 4) 66.22 -0.005788 2.37 68.60 |
|
282. D(C 35,C 6,C 5,C 32) -69.72 -0.002043 0.83 -68.89 |
|
283. D(C 7,C 6,C 5,C 4) -163.10 -0.008180 3.43 -159.67 |
|
284. D(C 7,C 6,C 5,C 32) 60.96 -0.004435 1.89 62.85 |
|
285. D(H 51,C 7,C 6,C 35) 59.62 0.000863 -0.44 59.17 |
|
286. D(H 50,C 7,C 6,C 5) 47.01 0.001812 -0.86 46.15 |
|
287. D(C 8,C 7,C 6,C 35) -61.32 0.001429 -0.67 -61.99 |
|
288. D(C 8,C 7,C 6,C 5) 165.73 0.003497 -1.55 164.18 |
|
289. D(H 51,C 7,C 6,C 5) -73.33 0.002930 -1.32 -74.65 |
|
290. D(H 50,C 7,C 6,C 35) 179.96 -0.000255 0.02 179.98 |
|
291. D(H 53,C 8,C 7,H 51) -173.17 0.000136 -0.02 -173.19 |
|
292. D(H 53,C 8,C 7,H 50) 68.43 0.001162 -0.44 67.99 |
|
293. D(H 52,C 8,C 7,H 51) 67.61 -0.000336 0.18 67.80 |
|
294. D(H 52,C 8,C 7,C 6) -169.97 -0.001048 0.46 -169.51 |
|
295. D(H 52,C 8,C 7,H 50) -50.79 0.000690 -0.24 -51.03 |
|
296. D(C 9,C 8,C 7,H 51) -53.75 -0.000109 0.09 -53.66 |
|
297. D(H 53,C 8,C 7,C 6) -50.76 -0.000575 0.27 -50.49 |
|
298. D(C 9,C 8,C 7,H 50) -172.15 0.000917 -0.33 -172.48 |
|
299. D(C 9,C 8,C 7,C 6) 68.67 -0.000820 0.37 69.04 |
|
300. D(H 55,C 9,C 8,H 53) -68.77 -0.000558 0.35 -68.42 |
|
301. D(H 55,C 9,C 8,C 7) 172.65 -0.001066 0.52 173.18 |
|
302. D(H 55,C 9,C 8,H 52) 50.87 -0.000295 0.23 51.10 |
|
303. D(H 54,C 9,C 8,H 52) -67.06 -0.000700 0.44 -66.62 |
|
304. D(H 54,C 9,C 8,H 53) 173.29 -0.000964 0.57 173.86 |
|
305. D(C 10,C 9,C 8,H 53) 61.98 -0.001909 0.88 62.85 |
|
306. D(H 54,C 9,C 8,C 7) 54.72 -0.001471 0.74 55.46 |
|
307. D(C 10,C 9,C 8,H 52) -178.38 -0.001646 0.76 -177.62 |
|
308. D(C 10,C 9,C 8,C 7) -56.60 -0.002417 1.05 -55.54 |
|
309. D(C 11,C 10,C 9,C 8) -178.92 0.000663 -0.35 -179.27 |
|
310. D(C 11,C 10,C 9,H 54) 67.04 0.000193 -0.20 66.84 |
|
311. D(C 35,C 10,C 9,H 55) 168.21 0.006010 -2.61 165.60 |
|
312. D(C 35,C 10,C 9,C 8) 38.00 0.006362 -2.76 35.24 |
|
313. D(C 11,C 10,C 9,H 55) -48.71 0.000311 -0.20 -48.91 |
|
314. D(C 35,C 10,C 9,H 54) -76.04 0.005893 -2.61 -78.65 |
|
315. D(C 37,C 11,C 10,C 35) 36.95 0.005762 -2.45 34.49 |
|
316. D(C 37,C 11,C 10,C 9) -106.56 0.011040 -4.70 -111.26 |
|
317. D(C 12,C 11,C 10,C 35) -158.26 0.000560 -0.25 -158.51 |
|
318. D(C 12,C 11,C 10,C 9) 58.23 0.005838 -2.51 55.73 |
|
319. D(H 57,C 12,C 11,C 37) 142.28 -0.002071 0.89 143.16 |
|
320. D(H 57,C 12,C 11,C 10) -22.06 0.003436 -1.50 -23.56 |
|
321. D(H 56,C 12,C 11,C 37) -104.32 -0.002484 1.06 -103.27 |
|
322. D(H 56,C 12,C 11,C 10) 91.33 0.003024 -1.32 90.01 |
|
323. D(C 13,C 12,C 11,C 37) 18.36 -0.001419 0.62 18.99 |
|
324. D(C 13,C 12,C 11,C 10) -145.98 0.004089 -1.76 -147.74 |
|
325. D(H 59,C 13,C 12,H 56) -16.93 0.001468 -0.66 -17.59 |
|
326. D(H 58,C 13,C 12,H 57) -17.84 0.001306 -0.59 -18.43 |
|
327. D(H 58,C 13,C 12,H 56) -133.25 0.001582 -0.70 -133.96 |
|
328. D(H 58,C 13,C 12,C 11) 105.08 0.000284 -0.18 104.90 |
|
329. D(H 59,C 13,C 12,C 11) -138.60 0.000169 -0.13 -138.73 |
|
330. D(C 14,C 13,C 12,H 57) -139.70 0.001961 -0.82 -140.52 |
|
331. D(C 14,C 13,C 12,H 56) 104.89 0.002237 -0.94 103.95 |
|
332. D(H 59,C 13,C 12,H 57) 98.48 0.001192 -0.54 97.94 |
|
333. D(C 14,C 13,C 12,C 11) -16.78 0.000938 -0.41 -17.19 |
|
334. D(C 38,C 14,C 13,H 58) -114.25 0.000877 -0.31 -114.56 |
|
335. D(C 38,C 14,C 13,H 59) 131.18 0.000846 -0.30 130.88 |
|
336. D(C 15,C 14,C 13,H 58) 61.68 -0.000063 0.06 61.75 |
|
337. D(C 15,C 14,C 13,H 59) -52.89 -0.000095 0.08 -52.81 |
|
338. D(C 38,C 14,C 13,C 12) 8.53 0.000128 -0.04 8.49 |
|
339. D(C 15,C 14,C 13,C 12) -175.53 -0.000813 0.34 -175.19 |
|
340. D(H 60,C 15,C 14,C 38) 177.70 -0.000399 0.16 177.86 |
|
341. D(H 60,C 15,C 14,C 13) 1.62 0.000503 -0.20 1.42 |
|
342. D(C 16,C 15,C 14,C 38) -2.06 0.000105 -0.03 -2.09 |
|
343. D(C 16,C 15,C 14,C 13) -178.13 0.001007 -0.39 -178.53 |
|
344. D(H 61,C 16,C 15,C 14) -177.55 -0.000128 0.03 -177.52 |
|
345. D(C 17,C 16,C 15,H 60) -176.66 0.000955 -0.37 -177.03 |
|
346. D(C 17,C 16,C 15,C 14) 3.10 0.000450 -0.18 2.92 |
|
347. D(H 61,C 16,C 15,H 60) 2.70 0.000377 -0.17 2.53 |
|
348. D(C 39,C 17,C 16,H 61) -178.78 0.000160 -0.05 -178.84 |
|
349. D(C 39,C 17,C 16,C 15) 0.57 -0.000417 0.15 0.72 |
|
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000000 -0.02 3.23 |
|
351. D(C 18,C 17,C 16,C 15) -177.40 -0.000577 0.19 -177.21 |
|
352. D(H 63,C 18,C 17,C 39) 135.76 0.000882 -0.40 135.35 |
|
353. D(H 62,C 18,C 17,C 39) -110.50 0.000731 -0.35 -110.84 |
|
354. D(H 62,C 18,C 17,C 16) 67.40 0.000899 -0.39 67.01 |
|
355. D(H 63,C 18,C 17,C 16) -46.34 0.001050 -0.45 -46.79 |
|
356. D(C 19,C 18,C 17,C 39) 10.46 0.000695 -0.31 10.15 |
|
357. D(C 19,C 18,C 17,C 16) -171.64 0.000863 -0.35 -172.00 |
|
358. D(H 65,C 19,C 18,H 63) 118.61 -0.000410 0.18 118.78 |
|
359. D(H 65,C 19,C 18,C 17) -116.97 -0.000199 0.07 -116.90 |
|
360. D(H 64,C 19,C 18,H 63) 2.89 -0.000100 0.05 2.94 |
|
361. D(H 64,C 19,C 18,H 62) -112.85 0.000127 -0.03 -112.88 |
|
362. D(H 64,C 19,C 18,C 17) 127.32 0.000112 -0.05 127.26 |
|
363. D(C 20,C 19,C 18,H 63) -121.39 -0.000491 0.22 -121.17 |
|
364. D(H 65,C 19,C 18,H 62) 2.87 -0.000183 0.09 2.96 |
|
365. D(C 20,C 19,C 18,H 62) 122.87 -0.000264 0.14 123.01 |
|
366. D(C 20,C 19,C 18,C 17) 3.03 -0.000280 0.12 3.15 |
|
367. D(C 40,C 20,C 19,H 65) 106.64 -0.000653 0.30 106.94 |
|
368. D(C 40,C 20,C 19,H 64) -139.37 -0.000560 0.26 -139.10 |
|
369. D(C 40,C 20,C 19,C 18) -14.26 -0.000329 0.15 -14.11 |
|
370. D(C 21,C 20,C 19,H 65) -71.17 -0.001217 0.51 -70.66 |
|
371. D(C 21,C 20,C 19,H 64) 42.83 -0.001124 0.47 43.30 |
|
372. D(C 21,C 20,C 19,C 18) 167.94 -0.000893 0.36 168.30 |
|
373. D(C 22,C 21,C 20,C 19) 176.72 0.001478 -0.59 176.13 |
|
374. D(H 66,C 21,C 20,C 40) -179.61 -0.000115 0.01 -179.60 |
|
375. D(H 66,C 21,C 20,C 19) -1.79 0.000435 -0.20 -1.98 |
|
376. D(C 22,C 21,C 20,C 40) -1.10 0.000928 -0.39 -1.49 |
|
377. D(C 42,C 22,C 21,H 66) 174.64 -0.000756 0.35 174.99 |
|
378. D(C 42,C 22,C 21,C 20) -3.89 -0.001780 0.74 -3.15 |
|
379. D(C 23,C 22,C 21,H 66) -3.39 -0.001325 0.58 -2.81 |
|
380. D(C 23,C 22,C 21,C 20) 178.08 -0.002349 0.97 179.05 |
|
381. D(H 67,C 23,C 22,C 42) -176.85 0.000173 -0.11 -176.96 |
|
382. D(H 67,C 23,C 22,C 21) 1.12 0.000753 -0.35 0.78 |
|
383. D(C 24,C 23,C 22,C 42) 0.39 0.001328 -0.56 -0.17 |
|
384. D(C 24,C 23,C 22,C 21) 178.36 0.001908 -0.79 177.56 |
|
385. D(C 29,C 24,C 23,H 67) 175.13 -0.001042 0.46 175.59 |
|
386. D(C 29,C 24,C 23,C 22) -2.09 -0.002200 0.92 -1.18 |
|
387. D(C 25,C 24,C 23,H 67) -3.05 -0.001592 0.71 -2.35 |
|
388. D(C 25,C 24,C 23,C 22) 179.72 -0.002750 1.16 180.88 |
|
389. D(H 68,C 25,C 24,C 29) -179.58 0.000942 -0.42 -180.00 |
|
390. D(H 68,C 25,C 24,C 23) -1.39 0.001492 -0.66 -2.05 |
|
391. D(C 26,C 25,C 24,C 29) -3.83 0.001091 -0.48 -4.31 |
|
392. D(C 26,C 25,C 24,C 23) 174.36 0.001641 -0.72 173.64 |
|
393. D(H 69,C 26,C 25,H 68) -3.96 -0.001070 0.48 -3.48 |
|
394. D(H 69,C 26,C 25,C 24) -179.64 -0.001242 0.55 -179.10 |
|
395. D(C 27,C 26,C 25,H 68) 174.15 -0.001683 0.70 174.84 |
|
396. D(C 27,C 26,C 25,C 24) -1.53 -0.001855 0.76 -0.77 |
|
397. D(C 28,C 27,C 26,H 69) -175.24 0.000275 -0.12 -175.36 |
|
398. D(C 28,C 27,C 26,C 25) 6.64 0.000896 -0.34 6.30 |
|
399. D(C 0,C 27,C 26,H 69) 15.58 0.000393 -0.19 15.39 |
|
400. D(C 0,C 27,C 26,C 25) -162.54 0.001014 -0.41 -162.95 |
|
401. D(C 28,C 27,C 0,H 43) 165.56 -0.000625 0.21 165.77 |
|
402. D(C 28,C 27,C 0,C 1) -22.36 -0.000835 0.30 -22.06 |
|
403. D(C 26,C 27,C 0,H 43) -25.05 -0.000706 0.27 -24.78 |
|
404. D(C 26,C 27,C 0,C 1) 147.03 -0.000916 0.36 147.39 |
|
405. D(C 33,C 28,C 27,C 26) 176.56 -0.000558 0.23 176.79 |
|
406. D(C 33,C 28,C 27,C 0) -13.08 -0.000412 0.20 -12.87 |
|
407. D(C 29,C 28,C 27,C 26) -6.66 0.000723 -0.34 -7.00 |
|
408. D(C 29,C 28,C 27,C 0) 163.70 0.000869 -0.37 163.34 |
|
409. D(C 30,C 29,C 28,C 33) 1.34 -0.001293 0.53 1.87 |
|
410. D(C 30,C 29,C 28,C 27) -175.26 -0.002636 1.12 -174.14 |
|
411. D(C 24,C 29,C 28,C 33) 177.97 -0.000079 0.00 177.98 |
|
412. D(C 24,C 29,C 28,C 27) 1.37 -0.001422 0.60 1.97 |
|
413. D(C 30,C 29,C 24,C 25) -179.48 0.001712 -0.71 -180.19 |
|
414. D(C 30,C 29,C 24,C 23) 2.22 0.001184 -0.48 1.74 |
|
415. D(C 28,C 29,C 24,C 25) 3.88 0.000501 -0.19 3.70 |
|
416. D(C 28,C 29,C 24,C 23) -174.42 -0.000027 0.04 -174.37 |
|
417. D(C 42,C 30,C 29,C 28) 175.89 0.001961 -0.86 175.03 |
|
418. D(C 42,C 30,C 29,C 24) -0.64 0.000716 -0.32 -0.96 |
|
419. D(C 31,C 30,C 29,C 28) -4.73 -0.000082 0.01 -4.72 |
|
420. D(C 31,C 30,C 29,C 24) 178.74 -0.001327 0.55 179.29 |
|
421. D(C 34,C 31,C 30,C 42) 2.14 0.000874 -0.36 1.78 |
|
422. D(C 34,C 31,C 30,C 29) -177.24 0.002912 -1.22 -178.46 |
|
423. D(C 32,C 31,C 30,C 42) 176.15 -0.001216 0.57 176.71 |
|
424. D(C 32,C 31,C 30,C 29) -3.23 0.000822 -0.29 -3.53 |
|
425. D(C 33,C 32,C 31,C 34) -170.89 -0.002101 0.90 -169.99 |
|
426. D(C 33,C 32,C 31,C 30) 15.26 -0.000007 -0.02 15.24 |
|
427. D(C 5,C 32,C 31,C 34) -19.15 -0.000698 0.27 -18.87 |
|
428. D(C 5,C 32,C 31,C 30) 167.00 0.001396 -0.65 166.35 |
|
429. D(C 33,C 32,C 5,C 6) -150.13 0.003481 -1.37 -151.50 |
|
430. D(C 33,C 32,C 5,C 4) 58.41 0.002868 -1.12 57.29 |
|
431. D(C 31,C 32,C 5,C 6) 56.72 0.001666 -0.63 56.09 |
|
432. D(C 31,C 32,C 5,C 4) -94.74 0.001052 -0.38 -95.12 |
|
433. D(H 70,C 33,C 32,C 5) 71.66 -0.001923 0.83 72.49 |
|
434. D(C 28,C 33,C 32,C 31) -17.83 -0.001275 0.52 -17.30 |
|
435. D(C 28,C 33,C 32,C 5) -166.64 -0.003299 1.39 -165.25 |
|
436. D(C 2,C 33,C 32,C 5) -43.02 -0.001262 0.55 -42.47 |
|
437. D(H 70,C 33,C 28,C 29) 129.45 -0.000282 0.09 129.54 |
|
438. D(H 70,C 33,C 28,C 27) -53.67 0.000980 -0.46 -54.13 |
|
439. D(C 32,C 33,C 28,C 29) 8.96 0.001765 -0.72 8.24 |
|
440. D(C 32,C 33,C 28,C 27) -174.16 0.003027 -1.27 -175.43 |
|
441. D(C 2,C 33,C 28,C 29) -118.05 0.000053 -0.00 -118.05 |
|
442. D(C 2,C 33,C 28,C 27) 58.83 0.001315 -0.55 58.28 |
|
443. D(H 70,C 33,C 2,H 45) 162.73 0.000036 0.01 162.73 |
|
444. D(H 70,C 33,C 2,C 3) -78.71 -0.000301 0.09 -78.62 |
|
445. D(H 70,C 33,C 2,C 1) 50.73 0.000639 -0.23 50.50 |
|
446. D(C 32,C 33,C 2,H 45) -80.42 -0.001268 0.54 -79.88 |
|
447. D(C 32,C 33,C 2,C 3) 38.15 -0.001605 0.63 38.77 |
|
448. D(C 2,C 33,C 32,C 31) 105.80 0.000762 -0.32 105.48 |
|
449. D(C 32,C 33,C 2,C 1) 167.58 -0.000666 0.30 167.89 |
|
450. D(C 28,C 33,C 2,H 45) 46.32 -0.000240 0.09 46.40 |
|
451. D(C 28,C 33,C 2,C 3) 164.88 -0.000577 0.17 165.05 |
|
452. D(H 70,C 33,C 32,C 31) -139.53 0.000101 -0.04 -139.56 |
|
453. D(C 28,C 33,C 2,C 1) -65.68 0.000362 -0.15 -65.83 |
|
454. D(C 36,C 34,C 31,C 32) -172.68 0.001746 -0.75 -173.44 |
|
455. D(C 36,C 34,C 31,C 30) 1.08 -0.000439 0.21 1.29 |
|
456. D(C 35,C 34,C 31,C 32) -9.09 -0.001065 0.40 -8.68 |
|
457. D(C 35,C 34,C 31,C 30) 164.67 -0.003250 1.37 166.04 |
|
458. D(C 10,C 35,C 34,C 31) -145.89 0.004358 -1.74 -147.62 |
|
459. D(C 6,C 35,C 34,C 36) 164.04 -0.002231 0.97 165.01 |
|
460. D(C 6,C 35,C 34,C 31) 0.41 0.000674 -0.21 0.20 |
|
461. D(C 34,C 35,C 10,C 11) -38.72 -0.004587 1.92 -36.80 |
|
462. D(C 34,C 35,C 10,C 9) 107.40 -0.009558 4.12 111.52 |
|
463. D(C 6,C 35,C 10,C 11) 178.91 -0.000790 0.33 179.24 |
|
464. D(C 6,C 35,C 10,C 9) -34.97 -0.005760 2.53 -32.44 |
|
465. D(C 34,C 35,C 6,C 7) -97.68 0.004720 -2.01 -99.69 |
|
466. D(C 34,C 35,C 6,C 5) 38.35 0.002147 -0.86 37.49 |
|
467. D(C 10,C 35,C 6,C 7) 47.56 0.001082 -0.48 47.09 |
|
468. D(C 10,C 35,C 34,C 36) 17.74 0.001453 -0.56 17.18 |
|
469. D(C 10,C 35,C 6,C 5) -176.41 -0.001491 0.67 -175.73 |
|
470. D(C 41,C 36,C 34,C 35) -168.09 0.002613 -1.12 -169.20 |
|
471. D(C 41,C 36,C 34,C 31) -4.15 -0.000217 0.04 -4.11 |
|
472. D(C 37,C 36,C 34,C 35) 6.41 0.001087 -0.46 5.95 |
|
473. D(C 37,C 36,C 34,C 31) 170.34 -0.001744 0.70 171.04 |
|
474. D(C 38,C 37,C 36,C 34) -176.52 0.001148 -0.52 -177.04 |
|
475. D(C 11,C 37,C 36,C 41) 166.29 -0.001560 0.62 166.90 |
|
476. D(C 11,C 37,C 36,C 34) -8.24 -0.000043 -0.04 -8.28 |
|
477. D(C 38,C 37,C 11,C 12) -10.06 0.000813 -0.36 -10.42 |
|
478. D(C 38,C 37,C 11,C 10) 153.99 -0.004846 2.06 156.05 |
|
479. D(C 36,C 37,C 11,C 12) -178.20 0.002032 -0.84 -179.04 |
|
480. D(C 38,C 37,C 36,C 41) -1.99 -0.000369 0.14 -1.85 |
|
481. D(C 36,C 37,C 11,C 10) -14.15 -0.003627 1.57 -12.57 |
|
482. D(C 39,C 38,C 37,C 36) -4.74 -0.000091 0.05 -4.69 |
|
483. D(C 39,C 38,C 37,C 11) -172.88 0.001140 -0.44 -173.32 |
|
484. D(C 14,C 38,C 37,C 36) 168.56 -0.000943 0.38 168.94 |
|
485. D(C 14,C 38,C 37,C 11) 0.42 0.000288 -0.11 0.31 |
|
486. D(C 39,C 38,C 14,C 15) -2.55 -0.000674 0.27 -2.28 |
|
487. D(C 39,C 38,C 14,C 13) 173.30 -0.001632 0.65 173.95 |
|
488. D(C 37,C 38,C 14,C 15) -175.86 0.000187 -0.07 -175.93 |
|
489. D(C 37,C 38,C 14,C 13) -0.01 -0.000771 0.31 0.30 |
|
490. D(C 40,C 39,C 38,C 14) -167.97 0.001194 -0.47 -168.45 |
|
491. D(C 17,C 39,C 38,C 37) 179.52 -0.000152 0.04 179.56 |
|
492. D(C 17,C 39,C 38,C 14) 6.14 0.000699 -0.29 5.85 |
|
493. D(C 40,C 39,C 17,C 18) -13.17 -0.000457 0.21 -12.96 |
|
494. D(C 40,C 39,C 17,C 16) 168.97 -0.000632 0.26 169.23 |
|
495. D(C 38,C 39,C 17,C 18) 172.71 0.000022 0.04 172.75 |
|
496. D(C 40,C 39,C 38,C 37) 5.41 0.000342 -0.14 5.27 |
|
497. D(C 38,C 39,C 17,C 16) -5.15 -0.000153 0.08 -5.07 |
|
498. D(C 41,C 40,C 20,C 21) 5.07 0.000625 -0.26 4.81 |
|
499. D(C 41,C 40,C 20,C 19) -172.67 0.000050 -0.05 -172.72 |
|
500. D(C 39,C 40,C 20,C 21) -169.75 0.001190 -0.49 -170.24 |
|
501. D(C 39,C 40,C 20,C 19) 12.50 0.000615 -0.27 12.23 |
|
502. D(C 41,C 40,C 39,C 38) 0.75 -0.000135 0.04 0.79 |
|
503. D(C 41,C 40,C 39,C 17) -173.33 0.000358 -0.14 -173.48 |
|
504. D(C 20,C 40,C 39,C 38) 175.54 -0.000704 0.27 175.81 |
|
505. D(C 20,C 40,C 39,C 17) 1.46 -0.000211 0.09 1.55 |
|
506. D(C 42,C 41,C 40,C 39) 170.99 -0.001766 0.73 171.72 |
|
507. D(C 42,C 41,C 40,C 20) -3.87 -0.001221 0.51 -3.36 |
|
508. D(C 36,C 41,C 40,C 39) -7.55 -0.000335 0.15 -7.41 |
|
509. D(C 36,C 41,C 40,C 20) 177.58 0.000210 -0.07 177.51 |
|
510. D(C 42,C 41,C 36,C 37) -170.33 0.002033 -0.83 -171.16 |
|
511. D(C 42,C 41,C 36,C 34) 4.09 0.000465 -0.15 3.94 |
|
512. D(C 40,C 41,C 36,C 37) 8.21 0.000594 -0.24 7.97 |
|
513. D(C 40,C 41,C 36,C 34) -177.37 -0.000974 0.43 -176.93 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000009 -0.01 -0.80 |
|
515. D(C 22,C 42,C 41,C 40) -1.17 0.000317 -0.14 -1.31 |
|
516. D(C 22,C 42,C 41,C 36) 177.38 -0.001113 0.45 177.83 |
|
517. D(C 41,C 42,C 30,C 31) -2.28 -0.000647 0.26 -2.02 |
|
518. D(C 41,C 42,C 30,C 29) 177.10 -0.002693 1.13 178.23 |
|
519. D(C 22,C 42,C 30,C 31) 179.52 0.000430 -0.18 179.34 |
|
520. D(C 22,C 42,C 30,C 29) -1.10 -0.001615 0.69 -0.41 |
|
521. D(C 41,C 42,C 22,C 23) -176.96 0.001711 -0.70 -177.66 |
|
522. D(C 41,C 42,C 22,C 21) 4.98 0.001147 -0.47 4.51 |
|
523. D(C 30,C 42,C 22,C 23) 1.24 0.000626 -0.26 0.99 |
|
524. D(C 30,C 42,C 41,C 40) -179.33 0.001421 -0.59 -179.93 |
|
525. D(C 30,C 42,C 22,C 21) -176.82 0.000061 -0.03 -176.84 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 13 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.979165 -2.656664 4.049328 |
|
C 5.790595 -1.476879 3.439449 |
|
C 6.961798 -0.544846 3.193396 |
|
C 6.923164 0.508594 2.071991 |
|
C 8.340614 1.151084 1.976047 |
|
C 9.199112 0.119011 1.318615 |
|
C 10.327008 0.123356 0.504667 |
|
C 10.666585 -1.089367 -0.345630 |
|
C 11.690697 -0.561129 -1.364065 |
|
C 12.986731 -0.233721 -0.637694 |
|
C 12.767680 0.734980 0.498566 |
|
C 13.828289 1.197563 1.307505 |
|
C 14.990747 1.855068 0.617955 |
|
C 16.360639 1.666924 1.269069 |
|
C 16.334704 1.207295 2.699259 |
|
C 17.543907 1.120865 3.362074 |
|
C 17.606392 0.676808 4.671467 |
|
C 16.467199 0.252586 5.327059 |
|
C 16.602307 -0.154435 6.766142 |
|
C 15.369199 -0.796753 7.408924 |
|
C 14.185826 -1.015459 6.509026 |
|
C 13.169592 -1.797177 6.972784 |
|
C 11.976177 -2.000575 6.237630 |
|
C 10.950550 -2.816214 6.709167 |
|
C 9.756962 -2.970007 5.999158 |
|
C 8.672681 -3.772710 6.439878 |
|
C 7.472667 -3.799123 5.782929 |
|
C 7.273651 -3.001122 4.637242 |
|
C 8.359053 -2.310455 4.138074 |
|
C 9.601044 -2.247674 4.784137 |
|
C 10.642256 -1.424571 4.288996 |
|
C 10.466943 -0.714102 3.047354 |
|
C 9.311470 -0.918519 2.341868 |
|
C 8.110319 -1.548919 2.893560 |
|
C 11.564606 0.109093 2.525643 |
|
C 11.546658 0.579554 1.185907 |
|
C 12.774434 0.161537 3.241000 |
|
C 13.897624 0.797355 2.645824 |
|
C 15.159995 0.799188 3.345436 |
|
C 15.237945 0.258685 4.651615 |
|
C 14.092437 -0.391462 5.233964 |
|
C 12.908227 -0.503327 4.502636 |
|
C 11.833550 -1.298343 5.005109 |
|
H 5.143696 -3.318842 4.229718 |
|
H 4.793198 -1.109315 3.246382 |
|
H 7.102753 -0.002846 4.142064 |
|
H 6.204043 1.304977 2.268368 |
|
H 6.634762 -0.000115 1.149689 |
|
H 8.660422 1.164538 3.033659 |
|
H 8.395476 2.207027 1.718775 |
|
H 9.778242 -1.453838 -0.866366 |
|
H 11.075855 -1.926778 0.230397 |
|
H 11.876958 -1.294641 -2.151097 |
|
H 11.281329 0.341672 -1.821168 |
|
H 13.292137 -1.145521 -0.108079 |
|
H 13.797089 0.035072 -1.315801 |
|
H 14.765129 2.926365 0.559769 |
|
H 15.019144 1.501337 -0.414379 |
|
H 16.947469 0.943419 0.693211 |
|
H 16.911323 2.610992 1.232422 |
|
H 18.451999 1.403866 2.848121 |
|
H 18.556815 0.654285 5.186067 |
|
H 16.850746 0.755935 7.323028 |
|
H 17.468730 -0.814029 6.862646 |
|
H 15.636163 -1.750818 7.869476 |
|
H 15.026735 -0.149726 8.224293 |
|
H 13.252252 -2.259916 7.947082 |
|
H 11.063451 -3.298472 7.670190 |
|
H 8.790786 -4.321897 7.363422 |
|
H 6.663189 -4.411545 6.155153 |
|
H 7.687603 -2.216685 2.123295 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.298984 -5.020368 7.652121 |
|
1 C 6.0000 0 12.011 10.942639 -2.790898 6.499618 |
|
2 C 6.0000 0 12.011 13.155892 -1.029610 6.034643 |
|
3 C 6.0000 0 12.011 13.082884 0.961102 3.915495 |
|
4 C 6.0000 0 12.011 15.761477 2.175233 3.734188 |
|
5 C 6.0000 0 12.011 17.383802 0.224898 2.491822 |
|
6 C 6.0000 0 12.011 19.515217 0.233110 0.953683 |
|
7 C 6.0000 0 12.011 20.156924 -2.058606 -0.653145 |
|
8 C 6.0000 0 12.011 22.092216 -1.060380 -2.577709 |
|
9 C 6.0000 0 12.011 24.541364 -0.441668 -1.205067 |
|
10 C 6.0000 0 12.011 24.127419 1.388911 0.942153 |
|
11 C 6.0000 0 12.011 26.131680 2.263066 2.470827 |
|
12 C 6.0000 0 12.011 28.328407 3.505571 1.167765 |
|
13 C 6.0000 0 12.011 30.917127 3.150030 2.398193 |
|
14 C 6.0000 0 12.011 30.868117 2.281457 5.100861 |
|
15 C 6.0000 0 12.011 33.153179 2.118128 6.353399 |
|
16 C 6.0000 0 12.011 33.271259 1.278982 8.827793 |
|
17 C 6.0000 0 12.011 31.118497 0.477319 10.066683 |
|
18 C 6.0000 0 12.011 31.373814 -0.291839 12.786154 |
|
19 C 6.0000 0 12.011 29.043576 -1.505645 14.000838 |
|
20 C 6.0000 0 12.011 26.807327 -1.918940 12.300276 |
|
21 C 6.0000 0 12.011 24.886921 -3.396172 13.176653 |
|
22 C 6.0000 0 12.011 22.631694 -3.780539 11.787413 |
|
23 C 6.0000 0 12.011 20.693541 -5.321872 12.678488 |
|
24 C 6.0000 0 12.011 18.437986 -5.612500 11.336766 |
|
25 C 6.0000 0 12.011 16.388992 -7.129389 12.169607 |
|
26 C 6.0000 0 12.011 14.121293 -7.179302 10.928151 |
|
27 C 6.0000 0 12.011 13.745208 -5.671299 8.763118 |
|
28 C 6.0000 0 12.011 15.796320 -4.366128 7.819827 |
|
29 C 6.0000 0 12.011 18.143344 -4.247489 9.040710 |
|
30 C 6.0000 0 12.011 20.110950 -2.692049 8.105027 |
|
31 C 6.0000 0 12.011 19.779656 -1.349458 5.758664 |
|
32 C 6.0000 0 12.011 17.596129 -1.735749 4.425489 |
|
33 C 6.0000 0 12.011 15.326282 -2.927034 5.468036 |
|
34 C 6.0000 0 12.011 21.853937 0.206156 4.772773 |
|
35 C 6.0000 0 12.011 21.820022 1.095199 2.241040 |
|
36 C 6.0000 0 12.011 24.140181 0.305261 6.124602 |
|
37 C 6.0000 0 12.011 26.262703 1.506782 4.999883 |
|
38 C 6.0000 0 12.011 28.648239 1.510246 6.321959 |
|
39 C 6.0000 0 12.011 28.795543 0.488844 8.790279 |
|
40 C 6.0000 0 12.011 26.630846 -0.739757 9.890758 |
|
41 C 6.0000 0 12.011 24.393015 -0.951150 8.508748 |
|
42 C 6.0000 0 12.011 22.362168 -2.453513 9.458286 |
|
43 H 1.0000 0 1.008 9.720177 -6.271703 7.993008 |
|
44 H 1.0000 0 1.008 9.057831 -2.096301 6.134773 |
|
45 H 1.0000 0 1.008 13.422258 -0.005379 7.827368 |
|
46 H 1.0000 0 1.008 11.723943 2.466049 4.286595 |
|
47 H 1.0000 0 1.008 12.537884 -0.000218 2.172597 |
|
48 H 1.0000 0 1.008 16.365825 2.200658 5.732785 |
|
49 H 1.0000 0 1.008 15.865150 4.170676 3.248013 |
|
50 H 1.0000 0 1.008 18.478199 -2.747356 -1.637194 |
|
51 H 1.0000 0 1.008 20.930332 -3.641083 0.435387 |
|
52 H 1.0000 0 1.008 22.444197 -2.446516 -4.064984 |
|
53 H 1.0000 0 1.008 21.318622 0.645667 -3.441508 |
|
54 H 1.0000 0 1.008 25.118498 -2.164720 -0.204240 |
|
55 H 1.0000 0 1.008 26.072719 0.066277 -2.486503 |
|
56 H 1.0000 0 1.008 27.902050 5.530028 1.057809 |
|
57 H 1.0000 0 1.008 28.382069 2.837115 -0.783062 |
|
58 H 1.0000 0 1.008 32.026074 1.782803 1.309978 |
|
59 H 1.0000 0 1.008 31.957769 4.934059 2.328940 |
|
60 H 1.0000 0 1.008 34.869224 2.652923 5.382168 |
|
61 H 1.0000 0 1.008 35.067298 1.236419 9.800247 |
|
62 H 1.0000 0 1.008 31.843294 1.428510 13.838518 |
|
63 H 1.0000 0 1.008 33.011115 -1.538292 12.968521 |
|
64 H 1.0000 0 1.008 29.548066 -3.308566 14.871155 |
|
65 H 1.0000 0 1.008 28.396414 -0.282941 15.541661 |
|
66 H 1.0000 0 1.008 25.043127 -4.270622 15.017808 |
|
67 H 1.0000 0 1.008 20.906892 -6.233209 14.494558 |
|
68 H 1.0000 0 1.008 16.612178 -8.167203 13.914851 |
|
69 H 1.0000 0 1.008 12.591601 -8.336612 11.631553 |
|
70 H 1.0000 0 1.008 14.527464 -4.188928 4.012446 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:18.583 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.52081091360344 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2326488 -0.108233E+03 0.165E-01 0.48 0.0 T |
|
2 -108.2320090 0.639742E-03 0.142E-01 0.47 1.0 T |
|
3 -108.2295689 0.244017E-02 0.231E-01 0.49 1.0 T |
|
4 -108.2324150 -0.284614E-02 0.528E-02 0.48 1.0 T |
|
5 -108.2327067 -0.291657E-03 0.107E-02 0.47 1.1 T |
|
6 -108.2327165 -0.985457E-05 0.409E-03 0.47 2.9 T |
|
7 -108.2327172 -0.729967E-06 0.190E-03 0.47 6.2 T |
|
8 -108.2327173 -0.990119E-07 0.626E-04 0.47 19.0 T |
|
9 -108.2327174 -0.175506E-07 0.196E-04 0.47 60.4 T |
|
|
|
*** convergence criteria satisfied after 9 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6561139 -17.8538 |
|
... ... ... ... |
|
94 2.0000 -0.3856364 -10.4937 |
|
95 2.0000 -0.3827570 -10.4153 |
|
96 2.0000 -0.3663299 -9.9683 |
|
97 2.0000 -0.3608269 -9.8186 |
|
98 2.0000 -0.3539941 -9.6327 |
|
99 2.0000 -0.3323142 -9.0427 |
|
100 1.9998 -0.3077372 -8.3740 (HOMO) |
|
101 0.0002 -0.2903486 -7.9008 (LUMO) |
|
102 -0.2724245 -7.4130 |
|
103 -0.2491689 -6.7802 |
|
104 -0.2364055 -6.4329 |
|
105 -0.2353424 -6.4040 |
|
... ... ... |
|
200 0.7452583 20.2795 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0173886 Eh 0.4732 eV |
|
Fermi-level -0.2990429 Eh -8.1374 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.166 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.387%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.919%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.221%) |
|
integral evaluation ... 0 min, 0.021 sec ( 12.557%) |
|
iterations ... 0 min, 0.059 sec ( 35.299%) |
|
molecular gradient ... 0 min, 0.081 sec ( 49.000%) |
|
printout ... 0 min, 0.003 sec ( 1.601%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.340791863645 Eh :: |
|
:: gradient norm 0.053720570632 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.473168352357 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.232717353172 Eh :: |
|
:: -> isotropic ES 0.006119778782 Eh :: |
|
:: -> anisotropic ES 0.012261957162 Eh :: |
|
:: -> anisotropic XC 0.048059736172 Eh :: |
|
:: -> dispersion -0.114486971250 Eh :: |
|
:: repulsion energy 1.890975255374 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000001 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.340791863645 Eh | |
|
| GRADIENT NORM 0.053720570632 Eh/α | |
|
| HOMO-LUMO GAP 0.473168352357 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:18.780 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.197 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.197 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.166 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.166 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.340791863650 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.340791864 Eh |
|
Current gradient norm .... 0.053720571 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.775929410 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.028600770 0.007884554 0.009714480 0.012009554 0.012456187 |
|
Length of the computed step .... 0.812985998 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.028601 |
|
iter: 1 x= -0.047134 g= 30.806263 f(x)= 0.570946 |
|
iter: 2 x= -0.069400 g= 10.463886 f(x)= 0.232986 |
|
iter: 3 x= -0.089804 g= 4.146715 f(x)= 0.084609 |
|
iter: 4 x= -0.100530 g= 2.160800 f(x)= 0.023177 |
|
iter: 5 x= -0.102474 g= 1.612168 f(x)= 0.003134 |
|
iter: 6 x= -0.102525 g= 1.533336 f(x)= 0.000077 |
|
iter: 7 x= -0.102525 g= 1.531356 f(x)= 0.000000 |
|
iter: 8 x= -0.102525 g= 1.531355 f(x)= 0.000000 |
|
iter: 9 x= -0.102525 g= 1.531355 f(x)= -0.000000 |
|
The output lambda is .... -0.102525 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0667047967 RMS(Int)= 0.3875105786 |
|
Iter 1: RMS(Cart)= 0.0019103628 RMS(Int)= 0.0006927864 |
|
Iter 2: RMS(Cart)= 0.0001057272 RMS(Int)= 0.0000348444 |
|
Iter 3: RMS(Cart)= 0.0000073785 RMS(Int)= 0.0000031185 |
|
Iter 4: RMS(Cart)= 0.0000005220 RMS(Int)= 0.0000002058 |
|
Iter 5: RMS(Cart)= 0.0000000389 RMS(Int)= 0.0000000168 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0113197047 0.0000050000 NO |
|
RMS gradient 0.0015455714 0.0001000000 NO |
|
MAX gradient 0.0100599908 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0847519691 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0047 Max(Angles) 1.59 |
|
Max(Dihed) 4.86 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3414 0.000067 -0.0007 1.3408 |
|
2. B(C 2,C 1) 1.5169 0.000189 -0.0009 1.5160 |
|
3. B(C 3,C 2) 1.5391 0.000532 -0.0024 1.5366 |
|
4. B(C 4,C 3) 1.5592 0.000518 -0.0023 1.5569 |
|
5. B(C 5,C 4) 1.4948 -0.000367 0.0019 1.4967 |
|
6. B(C 6,C 5) 1.3909 -0.000415 0.0006 1.3915 |
|
7. B(C 7,C 6) 1.5195 0.000190 -0.0014 1.5182 |
|
8. B(C 8,C 7) 1.5379 -0.000084 0.0004 1.5382 |
|
9. B(C 9,C 8) 1.5214 -0.000143 0.0004 1.5217 |
|
10. B(C 10,C 9) 1.5091 -0.000111 0.0010 1.5101 |
|
11. B(C 11,C 10) 1.4118 0.000188 -0.0029 1.4089 |
|
12. B(C 12,C 11) 1.5030 0.000120 0.0001 1.5032 |
|
13. B(C 13,C 12) 1.5284 0.000024 -0.0004 1.5280 |
|
14. B(C 14,C 13) 1.5025 0.000031 -0.0001 1.5024 |
|
15. B(C 15,C 14) 1.3817 -0.000049 0.0001 1.3817 |
|
16. B(C 16,C 15) 1.3841 0.000045 -0.0003 1.3838 |
|
17. B(C 17,C 16) 1.3811 0.000008 0.0002 1.3814 |
|
18. B(C 18,C 17) 1.5016 -0.000041 0.0001 1.5017 |
|
19. B(C 19,C 18) 1.5318 0.000079 -0.0003 1.5315 |
|
20. B(C 20,C 19) 1.5027 0.000031 0.0001 1.5028 |
|
21. B(C 21,C 20) 1.3634 0.000088 -0.0001 1.3633 |
|
22. B(C 22,C 21) 1.4164 0.000233 -0.0004 1.4160 |
|
23. B(C 23,C 22) 1.3927 0.000077 -0.0001 1.3926 |
|
24. B(C 24,C 23) 1.3973 0.000216 -0.0005 1.3968 |
|
25. B(C 25,C 24) 1.4192 0.000105 -0.0001 1.4191 |
|
26. B(C 26,C 25) 1.3683 0.000198 -0.0006 1.3677 |
|
27. B(C 27,C 26) 1.4103 -0.000358 0.0002 1.4106 |
|
28. B(C 27,C 0) 1.4629 0.000210 -0.0006 1.4622 |
|
29. B(C 28,C 27) 1.3800 -0.000030 0.0002 1.3801 |
|
30. B(C 29,C 28) 1.4014 0.000126 0.0003 1.4016 |
|
31. B(C 29,C 24) 1.4221 -0.000573 0.0003 1.4224 |
|
32. B(C 30,C 29) 1.4166 -0.000071 0.0003 1.4169 |
|
33. B(C 31,C 30) 1.4412 -0.000057 -0.0001 1.4411 |
|
34. B(C 32,C 31) 1.3692 -0.000602 0.0017 1.3709 |
|
35. B(C 32,C 5) 1.4616 0.001000 -0.0047 1.4569 |
|
36. B(C 33,C 32) 1.4644 -0.000629 0.0017 1.4662 |
|
37. B(C 33,C 28) 1.4801 -0.000553 0.0017 1.4817 |
|
38. B(C 33,C 2) 1.5547 0.000102 -0.0002 1.5545 |
|
39. B(C 34,C 31) 1.4679 -0.000374 0.0014 1.4693 |
|
40. B(C 35,C 34) 1.4201 -0.000415 0.0001 1.4202 |
|
41. B(C 35,C 10) 1.4098 0.000867 -0.0029 1.4069 |
|
42. B(C 35,C 6) 1.4696 0.000762 -0.0029 1.4667 |
|
43. B(C 36,C 34) 1.4065 0.000198 -0.0011 1.4054 |
|
44. B(C 37,C 36) 1.4213 0.000078 -0.0001 1.4212 |
|
45. B(C 37,C 11) 1.3986 -0.000038 0.0002 1.3988 |
|
46. B(C 38,C 37) 1.4433 -0.000195 0.0001 1.4434 |
|
47. B(C 38,C 14) 1.4014 0.000084 -0.0001 1.4013 |
|
48. B(C 39,C 38) 1.4157 -0.000028 -0.0001 1.4157 |
|
49. B(C 39,C 17) 1.4026 0.000065 -0.0003 1.4024 |
|
50. B(C 40,C 39) 1.4401 -0.000006 0.0003 1.4405 |
|
51. B(C 40,C 20) 1.4226 -0.000076 -0.0000 1.4226 |
|
52. B(C 41,C 40) 1.3963 -0.000048 -0.0001 1.3962 |
|
53. B(C 41,C 36) 1.4324 -0.000401 0.0006 1.4329 |
|
54. B(C 42,C 41) 1.4281 0.000163 -0.0002 1.4279 |
|
55. B(C 42,C 30) 1.3957 -0.000146 0.0007 1.3964 |
|
56. B(C 42,C 22) 1.4257 -0.000411 0.0000 1.4257 |
|
57. B(H 43,C 0) 1.0812 0.000054 -0.0002 1.0811 |
|
58. B(H 44,C 1) 1.0804 0.000045 -0.0001 1.0802 |
|
59. B(H 45,C 2) 1.1016 0.000023 -0.0001 1.1015 |
|
60. B(H 46,C 3) 1.0908 -0.000044 0.0002 1.0911 |
|
61. B(H 47,C 3) 1.0921 -0.000006 0.0000 1.0921 |
|
62. B(H 48,C 4) 1.1050 0.000380 -0.0014 1.1036 |
|
63. B(H 49,C 4) 1.0882 0.000022 -0.0002 1.0880 |
|
64. B(H 50,C 7) 1.0923 0.000030 -0.0001 1.0922 |
|
65. B(H 51,C 7) 1.0957 0.000132 -0.0004 1.0953 |
|
66. B(H 52,C 8) 1.0919 -0.000015 0.0001 1.0919 |
|
67. B(H 53,C 8) 1.0916 -0.000059 0.0002 1.0918 |
|
68. B(H 54,C 9) 1.0978 -0.000061 0.0002 1.0980 |
|
69. B(H 55,C 9) 1.0903 0.000043 -0.0002 1.0901 |
|
70. B(H 56,C 12) 1.0963 -0.000040 0.0002 1.0965 |
|
71. B(H 57,C 12) 1.0916 0.000121 -0.0005 1.0911 |
|
72. B(H 58,C 13) 1.0952 0.000017 -0.0001 1.0951 |
|
73. B(H 59,C 13) 1.0936 -0.000028 0.0001 1.0937 |
|
74. B(H 60,C 15) 1.0811 0.000013 0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0957 0.000029 -0.0001 1.0956 |
|
77. B(H 63,C 18) 1.0932 -0.000008 0.0000 1.0932 |
|
78. B(H 64,C 19) 1.0925 -0.000025 0.0001 1.0926 |
|
79. B(H 65,C 19) 1.0958 0.000033 -0.0001 1.0957 |
|
80. B(H 66,C 21) 1.0818 -0.000020 0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0811 -0.000035 -0.0000 1.0811 |
|
82. B(H 68,C 25) 1.0810 -0.000021 -0.0000 1.0809 |
|
83. B(H 69,C 26) 1.0811 0.000027 -0.0001 1.0811 |
|
84. B(H 70,C 33) 1.1036 0.000144 -0.0006 1.1030 |
|
85. A(C 1,C 0,C 27) 120.94 0.000404 -0.18 120.77 |
|
86. A(C 27,C 0,H 43) 118.20 0.000005 0.02 118.21 |
|
87. A(C 1,C 0,H 43) 120.39 -0.000431 0.17 120.56 |
|
88. A(C 0,C 1,C 2) 120.37 0.000378 -0.19 120.19 |
|
89. A(C 0,C 1,H 44) 120.68 -0.000357 0.17 120.85 |
|
90. A(C 2,C 1,H 44) 118.35 0.000029 0.00 118.35 |
|
91. A(C 33,C 2,H 45) 112.91 0.000739 -0.42 112.49 |
|
92. A(C 3,C 2,C 33) 108.67 -0.000132 0.11 108.77 |
|
93. A(C 1,C 2,H 45) 105.15 -0.000352 0.17 105.33 |
|
94. A(C 1,C 2,C 33) 101.82 -0.000800 0.38 102.21 |
|
95. A(C 1,C 2,C 3) 121.29 0.001069 -0.46 120.83 |
|
96. A(C 3,C 2,H 45) 107.09 -0.000429 0.16 107.25 |
|
97. A(C 2,C 3,C 4) 107.70 0.000073 -0.05 107.65 |
|
98. A(C 4,C 3,H 46) 108.03 -0.000331 0.20 108.23 |
|
99. A(C 2,C 3,H 47) 107.65 -0.000261 0.15 107.79 |
|
100. A(C 4,C 3,H 47) 112.34 0.000329 -0.19 112.14 |
|
101. A(C 2,C 3,H 46) 112.65 0.000104 -0.07 112.58 |
|
102. A(H 46,C 3,H 47) 108.54 0.000099 -0.04 108.50 |
|
103. A(C 3,C 4,H 48) 102.08 -0.002071 1.04 103.11 |
|
104. A(C 3,C 4,H 49) 117.40 0.001577 -0.83 116.57 |
|
105. A(C 5,C 4,H 48) 105.26 -0.001348 0.72 105.97 |
|
106. A(C 3,C 4,C 5) 105.35 0.000130 -0.10 105.25 |
|
107. A(H 48,C 4,H 49) 101.53 -0.002829 1.32 102.85 |
|
108. A(C 5,C 4,H 49) 122.48 0.002865 -1.20 121.28 |
|
109. A(C 4,C 5,C 6) 136.13 0.003388 -1.59 134.54 |
|
110. A(C 4,C 5,C 32) 103.08 -0.001721 0.83 103.92 |
|
111. A(C 6,C 5,C 32) 110.46 -0.002455 1.10 111.56 |
|
112. A(C 7,C 6,C 35) 108.76 -0.000411 0.23 109.00 |
|
113. A(C 5,C 6,C 35) 113.75 0.000214 -0.06 113.68 |
|
114. A(C 5,C 6,C 7) 120.41 -0.001580 0.75 121.16 |
|
115. A(C 6,C 7,H 51) 113.53 -0.000968 0.43 113.96 |
|
116. A(C 8,C 7,H 50) 109.91 0.000160 -0.08 109.83 |
|
117. A(C 6,C 7,H 50) 110.57 0.000382 -0.16 110.41 |
|
118. A(C 6,C 7,C 8) 104.20 0.001586 -0.73 103.46 |
|
119. A(H 50,C 7,H 51) 107.42 -0.000453 0.21 107.63 |
|
120. A(C 8,C 7,H 51) 111.22 -0.000644 0.30 111.52 |
|
121. A(C 7,C 8,C 9) 108.97 -0.000700 0.33 109.30 |
|
122. A(C 9,C 8,H 52) 110.08 0.000454 -0.19 109.89 |
|
123. A(C 7,C 8,H 52) 111.11 -0.000492 0.19 111.31 |
|
124. A(C 9,C 8,H 53) 109.96 -0.000166 0.06 110.02 |
|
125. A(H 52,C 8,H 53) 108.53 0.000124 -0.07 108.46 |
|
126. A(C 7,C 8,H 53) 108.16 0.000789 -0.33 107.83 |
|
127. A(C 8,C 9,H 55) 112.91 0.000797 -0.39 112.52 |
|
128. A(C 10,C 9,H 55) 114.70 -0.000839 0.30 115.00 |
|
129. A(C 8,C 9,C 10) 111.96 -0.000534 0.35 112.31 |
|
130. A(C 10,C 9,H 54) 102.14 0.000596 -0.25 101.88 |
|
131. A(C 8,C 9,H 54) 106.77 0.000106 -0.07 106.70 |
|
132. A(H 54,C 9,H 55) 107.34 -0.000057 0.02 107.36 |
|
133. A(C 11,C 10,C 35) 114.04 -0.001583 0.68 114.73 |
|
134. A(C 9,C 10,C 35) 114.96 -0.000586 0.32 115.28 |
|
135. A(C 9,C 10,C 11) 122.19 -0.000488 0.39 122.58 |
|
136. A(C 10,C 11,C 37) 119.46 -0.000241 0.29 119.75 |
|
137. A(C 12,C 11,C 37) 121.72 0.000093 -0.07 121.65 |
|
138. A(C 10,C 11,C 12) 117.48 -0.000849 0.34 117.83 |
|
139. A(H 56,C 12,H 57) 105.77 -0.000305 0.15 105.92 |
|
140. A(C 13,C 12,H 57) 109.86 0.000049 -0.02 109.84 |
|
141. A(C 11,C 12,C 13) 116.35 0.000077 -0.02 116.34 |
|
142. A(C 11,C 12,H 57) 108.19 -0.000691 0.29 108.49 |
|
143. A(C 13,C 12,H 56) 109.11 0.000223 -0.11 109.00 |
|
144. A(C 11,C 12,H 56) 107.02 0.000618 -0.28 106.74 |
|
145. A(C 12,C 13,C 14) 115.32 0.000026 -0.03 115.29 |
|
146. A(H 58,C 13,H 59) 106.43 -0.000029 0.01 106.44 |
|
147. A(C 12,C 13,H 59) 109.32 0.000310 -0.11 109.20 |
|
148. A(C 14,C 13,H 59) 107.74 0.000211 -0.08 107.66 |
|
149. A(C 14,C 13,H 58) 107.92 -0.000181 0.07 107.99 |
|
150. A(C 12,C 13,H 58) 109.73 -0.000337 0.15 109.88 |
|
151. A(C 13,C 14,C 15) 117.43 0.000017 0.01 117.44 |
|
152. A(C 15,C 14,C 38) 119.62 -0.000097 0.03 119.65 |
|
153. A(C 13,C 14,C 38) 122.85 0.000037 -0.02 122.83 |
|
154. A(C 14,C 15,C 16) 120.89 0.000068 -0.01 120.89 |
|
155. A(C 16,C 15,H 60) 119.72 -0.000056 0.01 119.74 |
|
156. A(C 14,C 15,H 60) 119.38 -0.000012 -0.01 119.38 |
|
157. A(C 15,C 16,H 61) 119.78 -0.000010 0.02 119.80 |
|
158. A(C 17,C 16,H 61) 119.53 -0.000001 -0.01 119.52 |
|
159. A(C 15,C 16,C 17) 120.69 0.000009 -0.01 120.68 |
|
160. A(C 18,C 17,C 39) 122.79 -0.000097 0.06 122.85 |
|
161. A(C 16,C 17,C 39) 119.54 -0.000070 0.00 119.54 |
|
162. A(C 16,C 17,C 18) 117.64 0.000169 -0.06 117.58 |
|
163. A(C 19,C 18,H 62) 108.52 -0.000096 0.05 108.57 |
|
164. A(C 19,C 18,H 63) 110.36 0.000076 -0.04 110.32 |
|
165. A(H 62,C 18,H 63) 106.07 -0.000127 0.05 106.12 |
|
166. A(C 17,C 18,H 63) 108.63 0.000081 -0.05 108.58 |
|
167. A(C 17,C 18,H 62) 106.40 -0.000013 0.02 106.41 |
|
168. A(C 17,C 18,C 19) 116.32 0.000055 -0.02 116.30 |
|
169. A(C 20,C 19,H 65) 106.58 0.000051 -0.02 106.57 |
|
170. A(C 20,C 19,H 64) 108.53 0.000190 -0.10 108.43 |
|
171. A(C 18,C 19,C 20) 116.34 -0.000018 0.01 116.35 |
|
172. A(C 18,C 19,H 64) 110.27 0.000091 -0.04 110.23 |
|
173. A(H 64,C 19,H 65) 106.16 -0.000093 0.04 106.20 |
|
174. A(C 18,C 19,H 65) 108.44 -0.000236 0.12 108.55 |
|
175. A(C 19,C 20,C 21) 117.82 0.000074 -0.02 117.80 |
|
176. A(C 21,C 20,C 40) 120.49 0.000124 -0.06 120.43 |
|
177. A(C 19,C 20,C 40) 121.64 -0.000182 0.08 121.72 |
|
178. A(C 20,C 21,C 22) 122.26 -0.000070 0.01 122.28 |
|
179. A(C 22,C 21,H 66) 118.06 0.000102 -0.05 118.01 |
|
180. A(C 20,C 21,H 66) 119.65 -0.000011 0.02 119.67 |
|
181. A(C 21,C 22,C 23) 121.93 0.000166 -0.12 121.81 |
|
182. A(C 23,C 22,C 42) 120.50 0.000062 -0.00 120.49 |
|
183. A(C 21,C 22,C 42) 117.53 -0.000213 0.11 117.65 |
|
184. A(C 22,C 23,C 24) 121.43 -0.000094 -0.02 121.41 |
|
185. A(C 24,C 23,H 67) 119.46 0.000114 -0.00 119.45 |
|
186. A(C 22,C 23,H 67) 119.03 0.000023 0.01 119.04 |
|
187. A(C 23,C 24,C 29) 118.16 -0.000093 0.08 118.23 |
|
188. A(C 23,C 24,C 25) 123.85 0.000286 -0.20 123.66 |
|
189. A(C 25,C 24,C 29) 117.96 -0.000179 0.11 118.07 |
|
190. A(C 24,C 25,C 26) 122.13 0.000203 -0.11 122.02 |
|
191. A(C 26,C 25,H 68) 119.75 -0.000198 0.13 119.88 |
|
192. A(C 24,C 25,H 68) 117.98 0.000001 -0.02 117.96 |
|
193. A(C 25,C 26,C 27) 120.19 -0.000011 -0.00 120.19 |
|
194. A(C 27,C 26,H 69) 119.64 0.000231 -0.08 119.56 |
|
195. A(C 25,C 26,H 69) 120.15 -0.000231 0.09 120.24 |
|
196. A(C 26,C 27,C 28) 117.78 -0.000323 0.17 117.95 |
|
197. A(C 0,C 27,C 28) 115.64 -0.000741 0.31 115.95 |
|
198. A(C 0,C 27,C 26) 125.77 0.001051 -0.47 125.30 |
|
199. A(C 29,C 28,C 33) 120.90 -0.000077 0.03 120.93 |
|
200. A(C 27,C 28,C 33) 115.44 -0.000237 0.15 115.58 |
|
201. A(C 27,C 28,C 29) 123.56 0.000380 -0.21 123.35 |
|
202. A(C 28,C 29,C 30) 121.08 -0.000009 -0.03 121.06 |
|
203. A(C 24,C 29,C 30) 120.88 0.000115 -0.02 120.85 |
|
204. A(C 24,C 29,C 28) 117.92 -0.000043 0.02 117.95 |
|
205. A(C 31,C 30,C 42) 120.08 0.000031 0.04 120.13 |
|
206. A(C 29,C 30,C 42) 120.04 0.000038 -0.06 119.98 |
|
207. A(C 29,C 30,C 31) 119.88 -0.000063 0.02 119.89 |
|
208. A(C 32,C 31,C 34) 122.12 -0.000116 0.11 122.22 |
|
209. A(C 30,C 31,C 34) 119.45 0.000298 -0.18 119.27 |
|
210. A(C 30,C 31,C 32) 118.23 -0.000334 0.16 118.38 |
|
211. A(C 31,C 32,C 33) 124.22 0.000573 -0.21 124.01 |
|
212. A(C 5,C 32,C 33) 120.42 -0.000432 0.19 120.60 |
|
213. A(C 5,C 32,C 31) 108.64 0.000583 -0.31 108.33 |
|
214. A(C 28,C 33,C 32) 113.60 -0.000238 0.11 113.71 |
|
215. A(C 2,C 33,C 32) 113.61 0.000635 -0.30 113.31 |
|
216. A(C 2,C 33,C 28) 107.11 0.000960 -0.45 106.66 |
|
217. A(C 32,C 33,H 70) 108.16 -0.000923 0.41 108.57 |
|
218. A(C 28,C 33,H 70) 109.87 -0.000108 0.05 109.93 |
|
219. A(C 2,C 33,H 70) 104.03 -0.000348 0.18 104.21 |
|
220. A(C 35,C 34,C 36) 118.58 0.000132 -0.02 118.56 |
|
221. A(C 31,C 34,C 36) 118.91 -0.000403 0.16 119.07 |
|
222. A(C 31,C 34,C 35) 120.77 -0.000284 0.12 120.89 |
|
223. A(C 10,C 35,C 34) 119.05 -0.000516 0.31 119.36 |
|
224. A(C 6,C 35,C 34) 110.18 -0.000441 0.17 110.35 |
|
225. A(C 6,C 35,C 10) 121.80 -0.000835 0.39 122.20 |
|
226. A(C 37,C 36,C 41) 120.18 -0.000002 -0.03 120.14 |
|
227. A(C 34,C 36,C 41) 120.73 0.000239 -0.02 120.71 |
|
228. A(C 34,C 36,C 37) 118.91 -0.000334 0.10 119.01 |
|
229. A(C 36,C 37,C 38) 119.26 0.000018 0.02 119.28 |
|
230. A(C 11,C 37,C 38) 120.45 0.000095 -0.03 120.42 |
|
231. A(C 11,C 37,C 36) 119.31 -0.000286 0.09 119.40 |
|
232. A(C 37,C 38,C 39) 119.66 -0.000092 0.04 119.70 |
|
233. A(C 14,C 38,C 39) 119.37 0.000031 -0.03 119.34 |
|
234. A(C 14,C 38,C 37) 120.66 -0.000006 0.02 120.68 |
|
235. A(C 38,C 39,C 40) 120.11 0.000066 -0.05 120.06 |
|
236. A(C 17,C 39,C 40) 120.03 -0.000113 0.03 120.06 |
|
237. A(C 17,C 39,C 38) 119.62 0.000015 0.03 119.65 |
|
238. A(C 39,C 40,C 41) 119.93 -0.000121 0.03 119.97 |
|
239. A(C 20,C 40,C 41) 119.34 -0.000098 0.04 119.38 |
|
240. A(C 20,C 40,C 39) 120.55 0.000186 -0.06 120.48 |
|
241. A(C 40,C 41,C 42) 119.90 -0.000141 0.07 119.97 |
|
242. A(C 36,C 41,C 42) 119.87 0.000058 -0.08 119.79 |
|
243. A(C 36,C 41,C 40) 120.22 0.000068 0.02 120.24 |
|
244. A(C 30,C 42,C 41) 120.81 -0.000253 0.08 120.89 |
|
245. A(C 22,C 42,C 41) 120.21 0.000293 -0.12 120.08 |
|
246. A(C 22,C 42,C 30) 118.97 -0.000059 0.05 119.02 |
|
247. D(C 2,C 1,C 0,C 27) 7.66 0.001880 -0.85 6.81 |
|
248. D(H 44,C 1,C 0,C 27) -163.30 0.001506 -0.75 -164.05 |
|
249. D(H 44,C 1,C 0,H 43) 8.70 0.001314 -0.65 8.05 |
|
250. D(C 2,C 1,C 0,H 43) 179.66 0.001689 -0.75 178.91 |
|
251. D(C 3,C 2,C 1,H 44) -32.71 -0.001870 1.03 -31.68 |
|
252. D(C 33,C 2,C 1,C 0) 35.47 -0.002007 0.92 36.39 |
|
253. D(C 33,C 2,C 1,H 44) -153.36 -0.001676 0.84 -152.52 |
|
254. D(H 45,C 2,C 1,H 44) 88.69 -0.002024 1.08 89.76 |
|
255. D(H 45,C 2,C 1,C 0) -82.48 -0.002355 1.16 -81.32 |
|
256. D(C 3,C 2,C 1,C 0) 156.12 -0.002200 1.11 157.23 |
|
257. D(H 46,C 3,C 2,C 33) -174.26 0.002483 -1.15 -175.41 |
|
258. D(C 4,C 3,C 2,C 33) -55.24 0.002183 -0.97 -56.21 |
|
259. D(C 4,C 3,C 2,C 1) -172.52 0.002644 -1.27 -173.79 |
|
260. D(H 47,C 3,C 2,C 33) 66.11 0.002469 -1.15 64.96 |
|
261. D(H 46,C 3,C 2,C 1) 68.45 0.002943 -1.44 67.01 |
|
262. D(H 47,C 3,C 2,H 45) -171.63 0.003028 -1.49 -173.12 |
|
263. D(C 4,C 3,C 2,H 45) 67.03 0.002742 -1.32 65.71 |
|
264. D(H 47,C 3,C 2,C 1) -51.17 0.002930 -1.44 -52.62 |
|
265. D(H 46,C 3,C 2,H 45) -52.00 0.003042 -1.49 -53.50 |
|
266. D(H 48,C 4,C 3,C 2) -35.34 0.002599 -1.37 -36.71 |
|
267. D(C 5,C 4,C 3,C 2) 74.40 0.000413 -0.25 74.15 |
|
268. D(H 48,C 4,C 3,H 47) -153.71 0.002681 -1.42 -155.13 |
|
269. D(H 49,C 4,C 3,C 2) -145.29 0.006643 -3.23 -148.51 |
|
270. D(H 49,C 4,C 3,H 46) -23.35 0.006619 -3.23 -26.57 |
|
271. D(H 49,C 4,C 3,H 47) 96.34 0.006725 -3.28 93.07 |
|
272. D(C 5,C 4,C 3,H 46) -163.66 0.000389 -0.25 -163.91 |
|
273. D(C 5,C 4,C 3,H 47) -43.97 0.000495 -0.30 -44.27 |
|
274. D(H 48,C 4,C 3,H 46) 86.60 0.002575 -1.37 85.23 |
|
275. D(C 6,C 5,C 4,H 48) -101.71 -0.001630 0.83 -100.87 |
|
276. D(C 6,C 5,C 4,H 49) 13.08 -0.004794 2.50 15.58 |
|
277. D(C 6,C 5,C 4,C 3) 150.85 0.001107 -0.53 150.32 |
|
278. D(C 32,C 5,C 4,H 48) 37.73 -0.004763 2.26 39.99 |
|
279. D(C 32,C 5,C 4,H 49) 152.51 -0.007927 3.93 156.44 |
|
280. D(C 32,C 5,C 4,C 3) -69.72 -0.002026 0.90 -68.81 |
|
281. D(C 35,C 6,C 5,C 4) 68.56 -0.004613 2.11 70.67 |
|
282. D(C 35,C 6,C 5,C 32) -68.90 -0.001728 0.78 -68.12 |
|
283. D(C 7,C 6,C 5,C 4) -159.71 -0.006780 3.21 -156.49 |
|
284. D(C 7,C 6,C 5,C 32) 62.84 -0.003895 1.88 64.71 |
|
285. D(H 51,C 7,C 6,C 35) 59.17 0.000992 -0.54 58.63 |
|
286. D(H 50,C 7,C 6,C 5) 46.15 0.001781 -0.99 45.17 |
|
287. D(C 8,C 7,C 6,C 35) -61.98 0.001273 -0.67 -62.65 |
|
288. D(C 8,C 7,C 6,C 5) 164.19 0.003043 -1.57 162.62 |
|
289. D(H 51,C 7,C 6,C 5) -74.66 0.002762 -1.44 -76.10 |
|
290. D(H 50,C 7,C 6,C 35) 179.98 0.000011 -0.09 179.89 |
|
291. D(H 53,C 8,C 7,H 51) -173.18 -0.000013 0.05 -173.13 |
|
292. D(H 53,C 8,C 7,H 50) 67.99 0.000851 -0.35 67.65 |
|
293. D(H 52,C 8,C 7,H 51) 67.80 -0.000367 0.22 68.02 |
|
294. D(H 52,C 8,C 7,C 6) -169.52 -0.000899 0.44 -169.08 |
|
295. D(H 52,C 8,C 7,H 50) -51.03 0.000497 -0.18 -51.21 |
|
296. D(C 9,C 8,C 7,H 51) -53.66 -0.000155 0.12 -53.55 |
|
297. D(H 53,C 8,C 7,C 6) -50.50 -0.000545 0.27 -50.23 |
|
298. D(C 9,C 8,C 7,H 50) -172.49 0.000709 -0.28 -172.77 |
|
299. D(C 9,C 8,C 7,C 6) 69.02 -0.000686 0.34 69.36 |
|
300. D(H 55,C 9,C 8,H 53) -68.41 -0.000852 0.54 -67.87 |
|
301. D(H 55,C 9,C 8,C 7) 173.20 -0.001294 0.71 173.90 |
|
302. D(H 55,C 9,C 8,H 52) 51.11 -0.000519 0.38 51.49 |
|
303. D(H 54,C 9,C 8,H 52) -66.62 -0.000965 0.63 -66.00 |
|
304. D(H 54,C 9,C 8,H 53) 173.85 -0.001298 0.79 174.65 |
|
305. D(C 10,C 9,C 8,H 53) 62.86 -0.001804 0.95 63.81 |
|
306. D(H 54,C 9,C 8,C 7) 55.46 -0.001740 0.96 56.42 |
|
307. D(C 10,C 9,C 8,H 52) -177.62 -0.001471 0.79 -176.83 |
|
308. D(C 10,C 9,C 8,C 7) -55.53 -0.002246 1.12 -54.41 |
|
309. D(C 11,C 10,C 9,C 8) -179.26 0.000397 -0.28 -179.54 |
|
310. D(C 11,C 10,C 9,H 54) 66.85 0.000176 -0.21 66.63 |
|
311. D(C 35,C 10,C 9,H 55) 165.61 0.005485 -2.71 162.90 |
|
312. D(C 35,C 10,C 9,C 8) 35.25 0.005618 -2.78 32.48 |
|
313. D(C 11,C 10,C 9,H 55) -48.91 0.000264 -0.21 -49.11 |
|
314. D(C 35,C 10,C 9,H 54) -78.64 0.005397 -2.71 -81.35 |
|
315. D(C 37,C 11,C 10,C 35) 34.48 0.005190 -2.50 31.98 |
|
316. D(C 37,C 11,C 10,C 9) -111.30 0.010060 -4.86 -116.15 |
|
317. D(C 12,C 11,C 10,C 35) -158.49 0.000446 -0.24 -158.73 |
|
318. D(C 12,C 11,C 10,C 9) 55.74 0.005317 -2.59 53.14 |
|
319. D(H 57,C 12,C 11,C 37) 143.16 -0.001737 0.83 144.00 |
|
320. D(H 57,C 12,C 11,C 10) -23.56 0.003170 -1.55 -25.11 |
|
321. D(H 56,C 12,C 11,C 37) -103.27 -0.002115 1.01 -102.26 |
|
322. D(H 56,C 12,C 11,C 10) 90.01 0.002792 -1.38 88.63 |
|
323. D(C 13,C 12,C 11,C 37) 18.98 -0.001292 0.63 19.62 |
|
324. D(C 13,C 12,C 11,C 10) -147.74 0.003616 -1.75 -149.49 |
|
325. D(H 59,C 13,C 12,H 56) -17.59 0.001391 -0.70 -18.29 |
|
326. D(H 58,C 13,C 12,H 57) -18.43 0.001228 -0.63 -19.06 |
|
327. D(H 58,C 13,C 12,H 56) -133.96 0.001440 -0.73 -134.69 |
|
328. D(H 58,C 13,C 12,C 11) 104.89 0.000395 -0.26 104.64 |
|
329. D(H 59,C 13,C 12,C 11) -138.74 0.000347 -0.23 -138.97 |
|
330. D(C 14,C 13,C 12,H 57) -140.52 0.001712 -0.81 -141.34 |
|
331. D(C 14,C 13,C 12,H 56) 103.95 0.001924 -0.92 103.03 |
|
332. D(H 59,C 13,C 12,H 57) 97.94 0.001179 -0.60 97.34 |
|
333. D(C 14,C 13,C 12,C 11) -17.20 0.000880 -0.44 -17.64 |
|
334. D(C 38,C 14,C 13,H 58) -114.56 0.000608 -0.22 -114.78 |
|
335. D(C 38,C 14,C 13,H 59) 130.88 0.000627 -0.22 130.66 |
|
336. D(C 15,C 14,C 13,H 58) 61.75 -0.000170 0.12 61.87 |
|
337. D(C 15,C 14,C 13,H 59) -52.81 -0.000151 0.12 -52.69 |
|
338. D(C 38,C 14,C 13,C 12) 8.49 0.000046 0.01 8.50 |
|
339. D(C 15,C 14,C 13,C 12) -175.19 -0.000732 0.35 -174.84 |
|
340. D(H 60,C 15,C 14,C 38) 177.86 -0.000325 0.15 178.00 |
|
341. D(H 60,C 15,C 14,C 13) 1.42 0.000423 -0.18 1.24 |
|
342. D(C 16,C 15,C 14,C 38) -2.09 0.000086 -0.03 -2.12 |
|
343. D(C 16,C 15,C 14,C 13) -178.53 0.000833 -0.36 -178.89 |
|
344. D(H 61,C 16,C 15,C 14) -177.52 -0.000062 0.00 -177.52 |
|
345. D(C 17,C 16,C 15,H 60) -177.03 0.000772 -0.34 -177.37 |
|
346. D(C 17,C 16,C 15,C 14) 2.92 0.000360 -0.16 2.76 |
|
347. D(H 61,C 16,C 15,H 60) 2.53 0.000350 -0.18 2.35 |
|
348. D(C 39,C 17,C 16,H 61) -178.84 0.000104 -0.04 -178.88 |
|
349. D(C 39,C 17,C 16,C 15) 0.72 -0.000318 0.12 0.84 |
|
350. D(C 18,C 17,C 16,H 61) 3.23 0.000024 -0.03 3.20 |
|
351. D(C 18,C 17,C 16,C 15) -177.21 -0.000397 0.13 -177.08 |
|
352. D(H 63,C 18,C 17,C 39) 135.35 0.000852 -0.44 134.91 |
|
353. D(H 62,C 18,C 17,C 39) -110.85 0.000737 -0.39 -111.24 |
|
354. D(H 62,C 18,C 17,C 16) 67.01 0.000820 -0.40 66.61 |
|
355. D(H 63,C 18,C 17,C 16) -46.79 0.000935 -0.45 -47.25 |
|
356. D(C 19,C 18,C 17,C 39) 10.15 0.000639 -0.32 9.82 |
|
357. D(C 19,C 18,C 17,C 16) -172.00 0.000722 -0.34 -172.33 |
|
358. D(H 65,C 19,C 18,H 63) 118.78 -0.000332 0.17 118.95 |
|
359. D(H 65,C 19,C 18,C 17) -116.90 -0.000113 0.05 -116.85 |
|
360. D(H 64,C 19,C 18,H 63) 2.94 -0.000136 0.07 3.02 |
|
361. D(H 64,C 19,C 18,H 62) -112.88 0.000029 0.00 -112.88 |
|
362. D(H 64,C 19,C 18,C 17) 127.26 0.000083 -0.05 127.22 |
|
363. D(C 20,C 19,C 18,H 63) -121.17 -0.000458 0.24 -120.93 |
|
364. D(H 65,C 19,C 18,H 62) 2.96 -0.000167 0.10 3.05 |
|
365. D(C 20,C 19,C 18,H 62) 123.01 -0.000293 0.17 123.17 |
|
366. D(C 20,C 19,C 18,C 17) 3.15 -0.000239 0.12 3.27 |
|
367. D(C 40,C 20,C 19,H 65) 106.93 -0.000592 0.31 107.25 |
|
368. D(C 40,C 20,C 19,H 64) -139.11 -0.000583 0.30 -138.81 |
|
369. D(C 40,C 20,C 19,C 18) -14.11 -0.000315 0.17 -13.94 |
|
370. D(C 21,C 20,C 19,H 65) -70.66 -0.001004 0.47 -70.18 |
|
371. D(C 21,C 20,C 19,H 64) 43.30 -0.000995 0.46 43.76 |
|
372. D(C 21,C 20,C 19,C 18) 168.30 -0.000727 0.33 168.63 |
|
373. D(C 22,C 21,C 20,C 19) 176.14 0.001162 -0.51 175.62 |
|
374. D(H 66,C 21,C 20,C 40) -179.60 -0.000015 -0.04 -179.64 |
|
375. D(H 66,C 21,C 20,C 19) -1.98 0.000384 -0.19 -2.18 |
|
376. D(C 22,C 21,C 20,C 40) -1.49 0.000763 -0.36 -1.84 |
|
377. D(C 42,C 22,C 21,H 66) 174.99 -0.000734 0.39 175.38 |
|
378. D(C 42,C 22,C 21,C 20) -3.16 -0.001498 0.70 -2.46 |
|
379. D(C 23,C 22,C 21,H 66) -2.81 -0.001186 0.59 -2.22 |
|
380. D(C 23,C 22,C 21,C 20) 179.04 -0.001951 0.90 179.95 |
|
381. D(H 67,C 23,C 22,C 42) -176.96 0.000228 -0.15 -177.11 |
|
382. D(H 67,C 23,C 22,C 21) 0.78 0.000688 -0.36 0.42 |
|
383. D(C 24,C 23,C 22,C 42) -0.17 0.001118 -0.53 -0.70 |
|
384. D(C 24,C 23,C 22,C 21) 177.57 0.001577 -0.73 176.83 |
|
385. D(C 29,C 24,C 23,H 67) 175.60 -0.000952 0.48 176.08 |
|
386. D(C 29,C 24,C 23,C 22) -1.18 -0.001842 0.86 -0.32 |
|
387. D(C 25,C 24,C 23,H 67) -2.35 -0.001435 0.72 -1.63 |
|
388. D(C 25,C 24,C 23,C 22) -179.13 -0.002325 1.10 -178.02 |
|
389. D(H 68,C 25,C 24,C 29) -180.00 0.000846 -0.43 -180.42 |
|
390. D(H 68,C 25,C 24,C 23) -2.05 0.001329 -0.67 -2.71 |
|
391. D(C 26,C 25,C 24,C 29) -4.30 0.000937 -0.46 -4.76 |
|
392. D(C 26,C 25,C 24,C 23) 173.65 0.001421 -0.70 172.95 |
|
393. D(H 69,C 26,C 25,H 68) -3.48 -0.000979 0.49 -2.99 |
|
394. D(H 69,C 26,C 25,C 24) -179.10 -0.001081 0.54 -178.57 |
|
395. D(C 27,C 26,C 25,H 68) 174.85 -0.001431 0.67 175.52 |
|
396. D(C 27,C 26,C 25,C 24) -0.77 -0.001533 0.71 -0.06 |
|
397. D(C 28,C 27,C 26,H 69) -175.36 0.000249 -0.12 -175.49 |
|
398. D(C 28,C 27,C 26,C 25) 6.29 0.000706 -0.30 6.00 |
|
399. D(C 0,C 27,C 26,H 69) 15.39 0.000430 -0.23 15.16 |
|
400. D(C 0,C 27,C 26,C 25) -162.96 0.000887 -0.41 -163.36 |
|
401. D(C 28,C 27,C 0,H 43) 165.78 -0.000431 0.15 165.92 |
|
402. D(C 28,C 27,C 0,C 1) -22.05 -0.000653 0.26 -21.79 |
|
403. D(C 26,C 27,C 0,H 43) -24.77 -0.000574 0.25 -24.52 |
|
404. D(C 26,C 27,C 0,C 1) 147.40 -0.000796 0.36 147.76 |
|
405. D(C 33,C 28,C 27,C 26) 176.80 -0.000491 0.22 177.02 |
|
406. D(C 33,C 28,C 27,C 0) -12.87 -0.000464 0.24 -12.63 |
|
407. D(C 29,C 28,C 27,C 26) -6.99 0.000645 -0.34 -7.33 |
|
408. D(C 29,C 28,C 27,C 0) 163.35 0.000672 -0.33 163.02 |
|
409. D(C 30,C 29,C 28,C 33) 1.87 -0.001042 0.49 2.35 |
|
410. D(C 30,C 29,C 28,C 27) -174.15 -0.002234 1.08 -173.07 |
|
411. D(C 24,C 29,C 28,C 33) 177.98 -0.000001 -0.02 177.96 |
|
412. D(C 24,C 29,C 28,C 27) 1.96 -0.001192 0.57 2.54 |
|
413. D(C 30,C 29,C 24,C 25) 179.81 0.001428 -0.67 179.14 |
|
414. D(C 30,C 29,C 24,C 23) 1.74 0.000964 -0.44 1.30 |
|
415. D(C 28,C 29,C 24,C 25) 3.69 0.000393 -0.17 3.52 |
|
416. D(C 28,C 29,C 24,C 23) -174.38 -0.000070 0.06 -174.32 |
|
417. D(C 42,C 30,C 29,C 28) 175.05 0.001714 -0.84 174.21 |
|
418. D(C 42,C 30,C 29,C 24) -0.95 0.000648 -0.32 -1.27 |
|
419. D(C 31,C 30,C 29,C 28) -4.71 -0.000015 -0.01 -4.73 |
|
420. D(C 31,C 30,C 29,C 24) 179.29 -0.001082 0.51 179.79 |
|
421. D(C 34,C 31,C 30,C 42) 1.79 0.000772 -0.36 1.43 |
|
422. D(C 34,C 31,C 30,C 29) -178.45 0.002503 -1.18 -179.63 |
|
423. D(C 32,C 31,C 30,C 42) 176.71 -0.001133 0.59 177.30 |
|
424. D(C 32,C 31,C 30,C 29) -3.52 0.000597 -0.23 -3.76 |
|
425. D(C 33,C 32,C 31,C 34) -169.99 -0.001907 0.89 -169.09 |
|
426. D(C 33,C 32,C 31,C 30) 15.23 0.000031 -0.06 15.17 |
|
427. D(C 5,C 32,C 31,C 34) -18.87 -0.000607 0.28 -18.59 |
|
428. D(C 5,C 32,C 31,C 30) 166.35 0.001331 -0.67 165.68 |
|
429. D(C 33,C 32,C 5,C 6) -151.48 0.002801 -1.27 -152.76 |
|
430. D(C 33,C 32,C 5,C 4) 57.27 0.002373 -1.04 56.23 |
|
431. D(C 31,C 32,C 5,C 6) 56.11 0.001233 -0.56 55.55 |
|
432. D(C 31,C 32,C 5,C 4) -95.14 0.000805 -0.33 -95.47 |
|
433. D(H 70,C 33,C 32,C 5) 72.50 -0.001824 0.87 73.37 |
|
434. D(C 28,C 33,C 32,C 31) -17.30 -0.001029 0.50 -16.79 |
|
435. D(C 28,C 33,C 32,C 5) -165.24 -0.002787 1.33 -163.91 |
|
436. D(C 2,C 33,C 32,C 5) -42.45 -0.001169 0.56 -41.89 |
|
437. D(H 70,C 33,C 28,C 29) 129.55 -0.000019 -0.01 129.54 |
|
438. D(H 70,C 33,C 28,C 27) -54.13 0.001104 -0.56 -54.69 |
|
439. D(C 32,C 33,C 28,C 29) 8.24 0.001414 -0.67 7.57 |
|
440. D(C 32,C 33,C 28,C 27) -175.44 0.002537 -1.22 -176.66 |
|
441. D(C 2,C 33,C 28,C 29) -118.06 0.000020 0.00 -118.06 |
|
442. D(C 2,C 33,C 28,C 27) 58.27 0.001143 -0.55 57.72 |
|
443. D(H 70,C 33,C 2,H 45) 162.74 -0.000098 0.07 162.80 |
|
444. D(H 70,C 33,C 2,C 3) -78.60 -0.000265 0.08 -78.52 |
|
445. D(H 70,C 33,C 2,C 1) 50.50 0.000448 -0.18 50.33 |
|
446. D(C 32,C 33,C 2,H 45) -79.88 -0.001103 0.53 -79.35 |
|
447. D(C 32,C 33,C 2,C 3) 38.78 -0.001270 0.55 39.32 |
|
448. D(C 2,C 33,C 32,C 31) 105.49 0.000589 -0.27 105.22 |
|
449. D(C 32,C 33,C 2,C 1) 167.88 -0.000557 0.29 168.17 |
|
450. D(C 28,C 33,C 2,H 45) 46.41 -0.000227 0.10 46.51 |
|
451. D(C 28,C 33,C 2,C 3) 165.07 -0.000395 0.12 165.19 |
|
452. D(H 70,C 33,C 32,C 31) -139.56 -0.000066 0.04 -139.52 |
|
453. D(C 28,C 33,C 2,C 1) -65.83 0.000318 -0.14 -65.97 |
|
454. D(C 36,C 34,C 31,C 32) -173.44 0.001531 -0.74 -174.18 |
|
455. D(C 36,C 34,C 31,C 30) 1.28 -0.000462 0.25 1.53 |
|
456. D(C 35,C 34,C 31,C 32) -8.68 -0.000828 0.35 -8.33 |
|
457. D(C 35,C 34,C 31,C 30) 166.04 -0.002821 1.34 167.38 |
|
458. D(C 10,C 35,C 34,C 31) -147.62 0.003705 -1.69 -149.31 |
|
459. D(C 6,C 35,C 34,C 36) 165.01 -0.001881 0.91 165.92 |
|
460. D(C 6,C 35,C 34,C 31) 0.20 0.000551 -0.21 -0.00 |
|
461. D(C 34,C 35,C 10,C 11) -36.79 -0.004077 1.93 -34.86 |
|
462. D(C 34,C 35,C 10,C 9) 111.54 -0.008515 4.14 115.68 |
|
463. D(C 6,C 35,C 10,C 11) 179.23 -0.000690 0.35 179.58 |
|
464. D(C 6,C 35,C 10,C 9) -32.44 -0.005128 2.56 -29.88 |
|
465. D(C 34,C 35,C 6,C 7) -99.70 0.004185 -2.02 -101.72 |
|
466. D(C 34,C 35,C 6,C 5) 37.48 0.001663 -0.77 36.71 |
|
467. D(C 10,C 35,C 6,C 7) 47.09 0.001053 -0.53 46.56 |
|
468. D(C 10,C 35,C 34,C 36) 17.18 0.001274 -0.57 16.62 |
|
469. D(C 10,C 35,C 6,C 5) -175.73 -0.001468 0.72 -175.01 |
|
470. D(C 41,C 36,C 34,C 35) -169.21 0.002281 -1.10 -170.31 |
|
471. D(C 41,C 36,C 34,C 31) -4.12 -0.000088 -0.01 -4.13 |
|
472. D(C 37,C 36,C 34,C 35) 5.95 0.000968 -0.46 5.49 |
|
473. D(C 37,C 36,C 34,C 31) 171.04 -0.001401 0.63 171.67 |
|
474. D(C 38,C 37,C 36,C 34) -177.04 0.000977 -0.50 -177.54 |
|
475. D(C 11,C 37,C 36,C 41) 166.91 -0.001293 0.58 167.49 |
|
476. D(C 11,C 37,C 36,C 34) -8.28 0.000000 -0.06 -8.34 |
|
477. D(C 38,C 37,C 11,C 12) -10.41 0.000728 -0.35 -10.77 |
|
478. D(C 38,C 37,C 11,C 10) 156.05 -0.004351 2.09 158.14 |
|
479. D(C 36,C 37,C 11,C 12) -179.04 0.001727 -0.81 -179.85 |
|
480. D(C 38,C 37,C 36,C 41) -1.85 -0.000316 0.13 -1.72 |
|
481. D(C 36,C 37,C 11,C 10) -12.57 -0.003352 1.64 -10.94 |
|
482. D(C 39,C 38,C 37,C 36) -4.69 -0.000072 0.05 -4.65 |
|
483. D(C 39,C 38,C 37,C 11) -173.32 0.000960 -0.42 -173.74 |
|
484. D(C 14,C 38,C 37,C 36) 168.94 -0.000767 0.35 169.29 |
|
485. D(C 14,C 38,C 37,C 11) 0.31 0.000266 -0.12 0.19 |
|
486. D(C 39,C 38,C 14,C 15) -2.28 -0.000557 0.25 -2.03 |
|
487. D(C 39,C 38,C 14,C 13) 173.95 -0.001348 0.60 174.55 |
|
488. D(C 37,C 38,C 14,C 15) -175.93 0.000143 -0.06 -175.99 |
|
489. D(C 37,C 38,C 14,C 13) 0.30 -0.000648 0.29 0.59 |
|
490. D(C 40,C 39,C 38,C 14) -168.45 0.000971 -0.43 -168.88 |
|
491. D(C 17,C 39,C 38,C 37) 179.56 -0.000091 0.02 179.58 |
|
492. D(C 17,C 39,C 38,C 14) 5.85 0.000597 -0.28 5.57 |
|
493. D(C 40,C 39,C 17,C 18) -12.96 -0.000432 0.23 -12.73 |
|
494. D(C 40,C 39,C 17,C 16) 169.23 -0.000522 0.24 169.47 |
|
495. D(C 38,C 39,C 17,C 18) 172.75 -0.000068 0.08 172.83 |
|
496. D(C 40,C 39,C 38,C 37) 5.27 0.000284 -0.13 5.14 |
|
497. D(C 38,C 39,C 17,C 16) -5.07 -0.000157 0.09 -4.97 |
|
498. D(C 41,C 40,C 20,C 21) 4.81 0.000543 -0.26 4.56 |
|
499. D(C 41,C 40,C 20,C 19) -172.72 0.000121 -0.09 -172.80 |
|
500. D(C 39,C 40,C 20,C 21) -170.24 0.000985 -0.45 -170.69 |
|
501. D(C 39,C 40,C 20,C 19) 12.23 0.000564 -0.29 11.95 |
|
502. D(C 41,C 40,C 39,C 38) 0.79 -0.000112 0.04 0.83 |
|
503. D(C 41,C 40,C 39,C 17) -173.48 0.000257 -0.12 -173.59 |
|
504. D(C 20,C 40,C 39,C 38) 175.81 -0.000556 0.24 176.05 |
|
505. D(C 20,C 40,C 39,C 17) 1.54 -0.000187 0.08 1.63 |
|
506. D(C 42,C 41,C 40,C 39) 171.72 -0.001461 0.68 172.40 |
|
507. D(C 42,C 41,C 40,C 20) -3.37 -0.001037 0.49 -2.88 |
|
508. D(C 36,C 41,C 40,C 39) -7.41 -0.000292 0.15 -7.26 |
|
509. D(C 36,C 41,C 40,C 20) 177.51 0.000132 -0.05 177.46 |
|
510. D(C 42,C 41,C 36,C 37) -171.16 0.001683 -0.77 -171.93 |
|
511. D(C 42,C 41,C 36,C 34) 3.94 0.000337 -0.11 3.83 |
|
512. D(C 40,C 41,C 36,C 37) 7.97 0.000512 -0.24 7.74 |
|
513. D(C 40,C 41,C 36,C 34) -176.93 -0.000833 0.42 -176.51 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000007 -0.01 -0.80 |
|
515. D(C 22,C 42,C 41,C 40) -1.30 0.000263 -0.13 -1.43 |
|
516. D(C 22,C 42,C 41,C 36) 177.82 -0.000902 0.40 178.22 |
|
517. D(C 41,C 42,C 30,C 31) -2.03 -0.000540 0.24 -1.79 |
|
518. D(C 41,C 42,C 30,C 29) 178.21 -0.002273 1.07 179.28 |
|
519. D(C 22,C 42,C 30,C 31) 179.34 0.000339 -0.16 179.18 |
|
520. D(C 22,C 42,C 30,C 29) -0.42 -0.001394 0.66 0.24 |
|
521. D(C 41,C 42,C 22,C 23) -177.65 0.001420 -0.65 -178.31 |
|
522. D(C 41,C 42,C 22,C 21) 4.51 0.000972 -0.45 4.06 |
|
523. D(C 30,C 42,C 22,C 23) 0.99 0.000539 -0.25 0.74 |
|
524. D(C 30,C 42,C 41,C 40) -179.92 0.001158 -0.54 -180.46 |
|
525. D(C 30,C 42,C 22,C 21) -176.85 0.000091 -0.04 -176.89 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 14 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.963224 -2.625252 4.106897 |
|
C 5.793297 -1.460692 3.464669 |
|
C 6.981523 -0.559055 3.194033 |
|
C 6.942274 0.475619 2.058626 |
|
C 8.358384 1.113696 1.951566 |
|
C 9.214663 0.064853 1.313616 |
|
C 10.338023 0.089216 0.492918 |
|
C 10.677230 -1.083482 -0.409763 |
|
C 11.667909 -0.481715 -1.421007 |
|
C 12.976274 -0.161641 -0.712981 |
|
C 12.772357 0.722664 0.493936 |
|
C 13.839833 1.159709 1.302840 |
|
C 14.996008 1.843587 0.628126 |
|
C 16.364387 1.668788 1.285105 |
|
C 16.335952 1.201576 2.712642 |
|
C 17.541503 1.133190 3.384306 |
|
C 17.600807 0.690705 4.694079 |
|
C 16.462262 0.253142 5.342452 |
|
C 16.593702 -0.148312 6.783502 |
|
C 15.362495 -0.797948 7.421812 |
|
C 14.186255 -1.030916 6.515942 |
|
C 13.171184 -1.813422 6.980421 |
|
C 11.979381 -2.021446 6.244672 |
|
C 10.948899 -2.823797 6.727963 |
|
C 9.750583 -2.971129 6.025614 |
|
C 8.655188 -3.743160 6.492500 |
|
C 7.448084 -3.752036 5.849624 |
|
C 7.258852 -2.978293 4.685513 |
|
C 8.354248 -2.325448 4.157493 |
|
C 9.600666 -2.271294 4.796337 |
|
C 10.650136 -1.468494 4.284601 |
|
C 10.477629 -0.771959 3.034792 |
|
C 9.317472 -0.971603 2.332285 |
|
C 8.111460 -1.584546 2.897480 |
|
C 11.577884 0.050129 2.512635 |
|
C 11.557264 0.532797 1.177070 |
|
C 12.784843 0.110989 3.230190 |
|
C 13.905239 0.756855 2.640776 |
|
C 15.162463 0.776180 3.349511 |
|
C 15.238216 0.241742 4.658215 |
|
C 14.094990 -0.417397 5.235699 |
|
C 12.916694 -0.544477 4.497587 |
|
C 11.840650 -1.335935 5.002286 |
|
H 5.117692 -3.264780 4.318487 |
|
H 4.803201 -1.079117 3.262110 |
|
H 7.148508 -0.007740 4.132951 |
|
H 6.221677 1.273655 2.243781 |
|
H 6.655009 -0.044974 1.142590 |
|
H 8.685620 1.174252 3.003760 |
|
H 8.399389 2.150654 1.624811 |
|
H 9.783618 -1.434429 -0.930581 |
|
H 11.111522 -1.939639 0.117598 |
|
H 11.852463 -1.166376 -2.251362 |
|
H 11.224802 0.433187 -1.819285 |
|
H 13.323207 -1.096249 -0.252760 |
|
H 13.753759 0.169728 -1.401457 |
|
H 14.752311 2.912008 0.590066 |
|
H 15.038105 1.509039 -0.409554 |
|
H 16.966162 0.958321 0.708574 |
|
H 16.900617 2.621623 1.258480 |
|
H 18.448618 1.432038 2.877613 |
|
H 18.547472 0.682193 5.215968 |
|
H 16.833665 0.765224 7.338745 |
|
H 17.463683 -0.802498 6.884911 |
|
H 15.634922 -1.748940 7.885728 |
|
H 15.008792 -0.152253 8.233258 |
|
H 13.250833 -2.269374 7.958197 |
|
H 11.059974 -3.295082 7.694610 |
|
H 8.773546 -4.279805 7.423320 |
|
H 6.625729 -4.332868 6.243420 |
|
H 7.673410 -2.259298 2.142838 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.268861 -4.961007 7.760910 |
|
1 C 6.0000 0 12.011 10.947745 -2.760308 6.547276 |
|
2 C 6.0000 0 12.011 13.193167 -1.056460 6.035847 |
|
3 C 6.0000 0 12.011 13.118997 0.898789 3.890240 |
|
4 C 6.0000 0 12.011 15.795057 2.104580 3.687926 |
|
5 C 6.0000 0 12.011 17.413189 0.122554 2.482375 |
|
6 C 6.0000 0 12.011 19.536032 0.168594 0.931481 |
|
7 C 6.0000 0 12.011 20.177040 -2.047484 -0.774341 |
|
8 C 6.0000 0 12.011 22.049153 -0.910310 -2.685315 |
|
9 C 6.0000 0 12.011 24.521603 -0.305457 -1.347338 |
|
10 C 6.0000 0 12.011 24.136258 1.365637 0.933404 |
|
11 C 6.0000 0 12.011 26.153494 2.191532 2.462011 |
|
12 C 6.0000 0 12.011 28.338347 3.483875 1.186986 |
|
13 C 6.0000 0 12.011 30.924210 3.153552 2.428497 |
|
14 C 6.0000 0 12.011 30.870476 2.270650 5.126151 |
|
15 C 6.0000 0 12.011 33.148637 2.141419 6.395411 |
|
16 C 6.0000 0 12.011 33.260704 1.305244 8.870524 |
|
17 C 6.0000 0 12.011 31.109167 0.478370 10.095772 |
|
18 C 6.0000 0 12.011 31.357552 -0.280269 12.818961 |
|
19 C 6.0000 0 12.011 29.030908 -1.507904 14.025192 |
|
20 C 6.0000 0 12.011 26.808138 -1.948148 12.313345 |
|
21 C 6.0000 0 12.011 24.889930 -3.426871 13.191084 |
|
22 C 6.0000 0 12.011 22.637748 -3.819980 11.800721 |
|
23 C 6.0000 0 12.011 20.690421 -5.336203 12.714008 |
|
24 C 6.0000 0 12.011 18.425931 -5.614620 11.386761 |
|
25 C 6.0000 0 12.011 16.355934 -7.073547 12.269047 |
|
26 C 6.0000 0 12.011 14.074839 -7.090320 11.054186 |
|
27 C 6.0000 0 12.011 13.717243 -5.628157 8.854335 |
|
28 C 6.0000 0 12.011 15.787240 -4.394459 7.856523 |
|
29 C 6.0000 0 12.011 18.142629 -4.292124 9.063763 |
|
30 C 6.0000 0 12.011 20.125841 -2.775051 8.096722 |
|
31 C 6.0000 0 12.011 19.799849 -1.458792 5.734926 |
|
32 C 6.0000 0 12.011 17.607470 -1.836064 4.407380 |
|
33 C 6.0000 0 12.011 15.328439 -2.994358 5.475443 |
|
34 C 6.0000 0 12.011 21.879029 0.094731 4.748193 |
|
35 C 6.0000 0 12.011 21.840064 1.006841 2.224340 |
|
36 C 6.0000 0 12.011 24.159851 0.209739 6.104174 |
|
37 C 6.0000 0 12.011 26.277094 1.430248 4.990344 |
|
38 C 6.0000 0 12.011 28.652903 1.466767 6.329659 |
|
39 C 6.0000 0 12.011 28.796056 0.456827 8.802750 |
|
40 C 6.0000 0 12.011 26.635671 -0.788767 9.894037 |
|
41 C 6.0000 0 12.011 24.409014 -1.028913 8.499209 |
|
42 C 6.0000 0 12.011 22.375585 -2.524551 9.452950 |
|
43 H 1.0000 0 1.008 9.671037 -6.169540 8.160758 |
|
44 H 1.0000 0 1.008 9.076735 -2.039235 6.164495 |
|
45 H 1.0000 0 1.008 13.508721 -0.014626 7.810145 |
|
46 H 1.0000 0 1.008 11.757265 2.406858 4.240132 |
|
47 H 1.0000 0 1.008 12.576145 -0.084989 2.159182 |
|
48 H 1.0000 0 1.008 16.413444 2.219015 5.676284 |
|
49 H 1.0000 0 1.008 15.872544 4.064147 3.070449 |
|
50 H 1.0000 0 1.008 18.488358 -2.710679 -1.758543 |
|
51 H 1.0000 0 1.008 20.997733 -3.665387 0.222228 |
|
52 H 1.0000 0 1.008 22.397910 -2.204131 -4.254458 |
|
53 H 1.0000 0 1.008 21.211802 0.818605 -3.437950 |
|
54 H 1.0000 0 1.008 25.177212 -2.071611 -0.477647 |
|
55 H 1.0000 0 1.008 25.990838 0.320740 -2.648370 |
|
56 H 1.0000 0 1.008 27.877827 5.502898 1.115063 |
|
57 H 1.0000 0 1.008 28.417901 2.851671 -0.773944 |
|
58 H 1.0000 0 1.008 32.061399 1.810965 1.339011 |
|
59 H 1.0000 0 1.008 31.937537 4.954150 2.378183 |
|
60 H 1.0000 0 1.008 34.862836 2.706159 5.437901 |
|
61 H 1.0000 0 1.008 35.049643 1.289158 9.856751 |
|
62 H 1.0000 0 1.008 31.811016 1.446063 13.868218 |
|
63 H 1.0000 0 1.008 33.001577 -1.516501 13.010596 |
|
64 H 1.0000 0 1.008 29.545720 -3.305017 14.901866 |
|
65 H 1.0000 0 1.008 28.362506 -0.287716 15.558602 |
|
66 H 1.0000 0 1.008 25.040446 -4.288495 15.038813 |
|
67 H 1.0000 0 1.008 20.900323 -6.226802 14.540706 |
|
68 H 1.0000 0 1.008 16.579598 -8.087660 14.028042 |
|
69 H 1.0000 0 1.008 12.520813 -8.187934 11.798353 |
|
70 H 1.0000 0 1.008 14.500643 -4.269454 4.049376 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
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|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:19.512 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.74724233643597 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2445879 -0.108245E+03 0.158E-01 0.42 0.0 T |
|
2 -108.2442016 0.386225E-03 0.123E-01 0.41 1.0 T |
|
3 -108.2406144 0.358728E-02 0.257E-01 0.43 1.0 T |
|
4 -108.2444431 -0.382875E-02 0.414E-02 0.42 1.0 T |
|
5 -108.2446153 -0.172171E-03 0.112E-02 0.42 1.1 T |
|
6 -108.2446266 -0.113600E-04 0.391E-03 0.42 3.0 T |
|
7 -108.2446273 -0.679851E-06 0.179E-03 0.42 6.6 T |
|
8 -108.2446274 -0.900491E-07 0.626E-04 0.42 19.0 T |
|
9 -108.2446274 -0.200793E-07 0.177E-04 0.42 67.1 T |
|
|
|
*** convergence criteria satisfied after 9 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6558521 -17.8466 |
|
... ... ... ... |
|
94 2.0000 -0.3855884 -10.4924 |
|
95 2.0000 -0.3827006 -10.4138 |
|
96 2.0000 -0.3665802 -9.9752 |
|
97 2.0000 -0.3610857 -9.8256 |
|
98 2.0000 -0.3554553 -9.6724 |
|
99 2.0000 -0.3329325 -9.0596 |
|
100 1.9994 -0.3065093 -8.3405 (HOMO) |
|
101 0.0006 -0.2911487 -7.9226 (LUMO) |
|
102 -0.2719117 -7.3991 |
|
103 -0.2484856 -6.7616 |
|
104 -0.2358789 -6.4186 |
|
105 -0.2345126 -6.3814 |
|
... ... ... |
|
200 0.7455078 20.2863 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0153606 Eh 0.4180 eV |
|
Fermi-level -0.2988290 Eh -8.1316 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.159 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.389%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.959%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.234%) |
|
integral evaluation ... 0 min, 0.024 sec ( 15.070%) |
|
iterations ... 0 min, 0.058 sec ( 36.086%) |
|
molecular gradient ... 0 min, 0.073 sec ( 45.968%) |
|
printout ... 0 min, 0.002 sec ( 1.278%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.350720393260 Eh :: |
|
:: gradient norm 0.046964107273 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.417983504408 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.244627428860 Eh :: |
|
:: -> isotropic ES 0.006109790397 Eh :: |
|
:: -> anisotropic ES 0.012230310099 Eh :: |
|
:: -> anisotropic XC 0.047988296518 Eh :: |
|
:: -> dispersion -0.114338444249 Eh :: |
|
:: repulsion energy 1.893038614161 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000001 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.350720393260 Eh | |
|
| GRADIENT NORM 0.046964107273 Eh/α | |
|
| HOMO-LUMO GAP 0.417983504408 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:19.705 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.193 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.193 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.161 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.350720393260 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.350720393 Eh |
|
Current gradient norm .... 0.046964107 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.779892454 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.024650089 0.007883572 0.009714899 0.012009233 0.012456241 |
|
Length of the computed step .... 0.802563914 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.024650 |
|
iter: 1 x= -0.040963 g= 33.968227 f(x)= 0.554109 |
|
iter: 2 x= -0.060445 g= 11.578706 f(x)= 0.225577 |
|
iter: 3 x= -0.078068 g= 4.621032 f(x)= 0.081438 |
|
iter: 4 x= -0.087093 g= 2.435655 f(x)= 0.021982 |
|
iter: 5 x= -0.088651 g= 1.838319 f(x)= 0.002864 |
|
iter: 6 x= -0.088688 g= 1.755685 f(x)= 0.000065 |
|
iter: 7 x= -0.088688 g= 1.753782 f(x)= 0.000000 |
|
iter: 8 x= -0.088688 g= 1.753781 f(x)= 0.000000 |
|
The output lambda is .... -0.088688 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0641711150 RMS(Int)= 0.6704084057 |
|
Iter 1: RMS(Cart)= 0.0018553370 RMS(Int)= 0.2742078353 |
|
Iter 2: RMS(Cart)= 0.0001035457 RMS(Int)= 0.0000351276 |
|
Iter 3: RMS(Cart)= 0.0000073295 RMS(Int)= 0.0000031484 |
|
Iter 4: RMS(Cart)= 0.0000005218 RMS(Int)= 0.0000002128 |
|
Iter 5: RMS(Cart)= 0.0000000392 RMS(Int)= 0.0000000174 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0099285296 0.0000050000 NO |
|
RMS gradient 0.0013503831 0.0001000000 NO |
|
MAX gradient 0.0089871411 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0865301942 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0037 Max(Angles) 1.54 |
|
Max(Dihed) 4.96 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3407 0.000054 -0.0006 1.3401 |
|
2. B(C 2,C 1) 1.5159 0.000171 -0.0009 1.5150 |
|
3. B(C 3,C 2) 1.5366 0.000378 -0.0021 1.5345 |
|
4. B(C 4,C 3) 1.5569 0.000461 -0.0022 1.5547 |
|
5. B(C 5,C 4) 1.4968 -0.000305 0.0020 1.4987 |
|
6. B(C 6,C 5) 1.3914 -0.000461 0.0009 1.3923 |
|
7. B(C 7,C 6) 1.5183 0.000193 -0.0016 1.5167 |
|
8. B(C 8,C 7) 1.5382 -0.000086 0.0004 1.5386 |
|
9. B(C 9,C 8) 1.5217 -0.000196 0.0006 1.5223 |
|
10. B(C 10,C 9) 1.5100 -0.000034 0.0008 1.5109 |
|
11. B(C 11,C 10) 1.4088 -0.000082 -0.0023 1.4066 |
|
12. B(C 12,C 11) 1.5032 0.000159 -0.0001 1.5031 |
|
13. B(C 13,C 12) 1.5280 -0.000006 -0.0003 1.5276 |
|
14. B(C 14,C 13) 1.5023 0.000036 -0.0001 1.5022 |
|
15. B(C 15,C 14) 1.3817 -0.000067 0.0001 1.3818 |
|
16. B(C 16,C 15) 1.3838 0.000051 -0.0003 1.3835 |
|
17. B(C 17,C 16) 1.3814 -0.000016 0.0002 1.3816 |
|
18. B(C 18,C 17) 1.5017 -0.000029 0.0001 1.5018 |
|
19. B(C 19,C 18) 1.5314 0.000055 -0.0003 1.5312 |
|
20. B(C 20,C 19) 1.5028 0.000044 0.0000 1.5028 |
|
21. B(C 21,C 20) 1.3632 0.000026 -0.0001 1.3632 |
|
22. B(C 22,C 21) 1.4160 0.000220 -0.0005 1.4155 |
|
23. B(C 23,C 22) 1.3926 0.000071 -0.0001 1.3925 |
|
24. B(C 24,C 23) 1.3968 0.000187 -0.0005 1.3962 |
|
25. B(C 25,C 24) 1.4191 0.000121 -0.0002 1.4189 |
|
26. B(C 26,C 25) 1.3677 0.000113 -0.0006 1.3671 |
|
27. B(C 27,C 26) 1.4105 -0.000135 0.0002 1.4107 |
|
28. B(C 27,C 0) 1.4622 0.000169 -0.0006 1.4616 |
|
29. B(C 28,C 27) 1.3802 -0.000129 0.0004 1.3805 |
|
30. B(C 29,C 28) 1.4016 0.000139 0.0001 1.4017 |
|
31. B(C 29,C 24) 1.4225 -0.000417 0.0005 1.4230 |
|
32. B(C 30,C 29) 1.4170 -0.000094 0.0003 1.4173 |
|
33. B(C 31,C 30) 1.4412 0.000060 -0.0002 1.4409 |
|
34. B(C 32,C 31) 1.3709 -0.000456 0.0017 1.3726 |
|
35. B(C 32,C 5) 1.4569 0.000183 -0.0037 1.4531 |
|
36. B(C 33,C 32) 1.4662 -0.000592 0.0019 1.4680 |
|
37. B(C 33,C 28) 1.4817 -0.000455 0.0017 1.4834 |
|
38. B(C 33,C 2) 1.5545 0.000197 -0.0008 1.5537 |
|
39. B(C 34,C 31) 1.4694 -0.000329 0.0013 1.4707 |
|
40. B(C 35,C 34) 1.4203 -0.000378 0.0002 1.4205 |
|
41. B(C 35,C 10) 1.4068 0.000722 -0.0029 1.4039 |
|
42. B(C 35,C 6) 1.4668 0.000449 -0.0026 1.4642 |
|
43. B(C 36,C 34) 1.4055 0.000147 -0.0010 1.4045 |
|
44. B(C 37,C 36) 1.4212 0.000035 -0.0001 1.4211 |
|
45. B(C 37,C 11) 1.3988 0.000094 0.0001 1.3989 |
|
46. B(C 38,C 37) 1.4434 -0.000292 0.0004 1.4437 |
|
47. B(C 38,C 14) 1.4013 0.000086 -0.0002 1.4011 |
|
48. B(C 39,C 38) 1.4157 0.000033 -0.0001 1.4155 |
|
49. B(C 39,C 17) 1.4024 0.000067 -0.0003 1.4021 |
|
50. B(C 40,C 39) 1.4405 -0.000034 0.0003 1.4408 |
|
51. B(C 40,C 20) 1.4226 0.000051 -0.0001 1.4224 |
|
52. B(C 41,C 40) 1.3962 -0.000084 -0.0000 1.3962 |
|
53. B(C 41,C 36) 1.4329 -0.000351 0.0007 1.4336 |
|
54. B(C 42,C 41) 1.4279 0.000172 -0.0003 1.4276 |
|
55. B(C 42,C 30) 1.3964 -0.000151 0.0007 1.3972 |
|
56. B(C 42,C 22) 1.4257 -0.000282 0.0002 1.4259 |
|
57. B(H 43,C 0) 1.0811 0.000040 -0.0001 1.0809 |
|
58. B(H 44,C 1) 1.0802 0.000041 -0.0001 1.0801 |
|
59. B(H 45,C 2) 1.1015 -0.000006 -0.0000 1.1015 |
|
60. B(H 46,C 3) 1.0911 -0.000029 0.0002 1.0912 |
|
61. B(H 47,C 3) 1.0921 -0.000019 0.0001 1.0921 |
|
62. B(H 48,C 4) 1.1036 0.000322 -0.0014 1.1022 |
|
63. B(H 49,C 4) 1.0880 -0.000025 -0.0001 1.0879 |
|
64. B(H 50,C 7) 1.0922 0.000022 -0.0001 1.0921 |
|
65. B(H 51,C 7) 1.0953 0.000112 -0.0004 1.0949 |
|
66. B(H 52,C 8) 1.0919 -0.000008 0.0001 1.0920 |
|
67. B(H 53,C 8) 1.0918 -0.000055 0.0002 1.0920 |
|
68. B(H 54,C 9) 1.0980 -0.000058 0.0003 1.0983 |
|
69. B(H 55,C 9) 1.0901 0.000023 -0.0002 1.0899 |
|
70. B(H 56,C 12) 1.0965 -0.000026 0.0002 1.0967 |
|
71. B(H 57,C 12) 1.0911 0.000081 -0.0005 1.0906 |
|
72. B(H 58,C 13) 1.0951 0.000004 -0.0000 1.0951 |
|
73. B(H 59,C 13) 1.0937 -0.000012 0.0001 1.0938 |
|
74. B(H 60,C 15) 1.0812 0.000018 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000008 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0956 0.000027 -0.0001 1.0955 |
|
77. B(H 63,C 18) 1.0932 -0.000012 0.0000 1.0932 |
|
78. B(H 64,C 19) 1.0926 -0.000019 0.0001 1.0927 |
|
79. B(H 65,C 19) 1.0957 0.000027 -0.0001 1.0955 |
|
80. B(H 66,C 21) 1.0818 -0.000010 0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0811 -0.000029 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0809 -0.000018 -0.0000 1.0809 |
|
83. B(H 69,C 26) 1.0811 0.000019 -0.0001 1.0810 |
|
84. B(H 70,C 33) 1.1030 0.000099 -0.0005 1.1025 |
|
85. A(C 1,C 0,C 27) 120.77 0.000290 -0.16 120.60 |
|
86. A(C 27,C 0,H 43) 118.21 0.000024 0.01 118.22 |
|
87. A(C 1,C 0,H 43) 120.56 -0.000338 0.17 120.73 |
|
88. A(C 0,C 1,C 2) 120.19 0.000318 -0.19 120.00 |
|
89. A(C 0,C 1,H 44) 120.85 -0.000296 0.17 121.02 |
|
90. A(C 2,C 1,H 44) 118.35 -0.000004 0.02 118.36 |
|
91. A(C 33,C 2,H 45) 112.49 0.000780 -0.49 112.01 |
|
92. A(C 3,C 2,C 33) 108.77 -0.000268 0.16 108.93 |
|
93. A(C 1,C 2,H 45) 105.33 -0.000395 0.21 105.53 |
|
94. A(C 1,C 2,C 33) 102.21 -0.000642 0.38 102.58 |
|
95. A(C 1,C 2,C 3) 120.82 0.000886 -0.43 120.39 |
|
96. A(C 3,C 2,H 45) 107.26 -0.000267 0.11 107.37 |
|
97. A(C 2,C 3,C 4) 107.67 -0.000029 -0.02 107.65 |
|
98. A(C 4,C 3,H 46) 108.22 -0.000469 0.28 108.50 |
|
99. A(C 2,C 3,H 47) 107.79 -0.000301 0.18 107.97 |
|
100. A(C 4,C 3,H 47) 112.14 0.000521 -0.29 111.85 |
|
101. A(C 2,C 3,H 46) 112.58 0.000240 -0.13 112.45 |
|
102. A(H 46,C 3,H 47) 108.50 0.000059 -0.04 108.46 |
|
103. A(C 3,C 4,H 48) 103.10 -0.001670 0.97 104.07 |
|
104. A(C 3,C 4,H 49) 116.46 0.001111 -0.75 115.71 |
|
105. A(C 5,C 4,H 48) 105.97 -0.001447 0.82 106.79 |
|
106. A(C 3,C 4,C 5) 105.22 0.000187 -0.12 105.09 |
|
107. A(H 48,C 4,H 49) 102.88 -0.002299 1.23 104.10 |
|
108. A(C 5,C 4,H 49) 121.22 0.002898 -1.37 119.85 |
|
109. A(C 4,C 5,C 6) 134.51 0.002736 -1.54 132.97 |
|
110. A(C 4,C 5,C 32) 103.94 -0.001460 0.83 104.77 |
|
111. A(C 6,C 5,C 32) 111.59 -0.001861 0.99 112.57 |
|
112. A(C 7,C 6,C 35) 108.98 -0.000351 0.24 109.21 |
|
113. A(C 5,C 6,C 35) 113.66 0.000351 -0.10 113.56 |
|
114. A(C 5,C 6,C 7) 121.17 -0.001645 0.85 122.02 |
|
115. A(C 6,C 7,H 51) 113.96 -0.000783 0.38 114.34 |
|
116. A(C 8,C 7,H 50) 109.82 0.000075 -0.04 109.78 |
|
117. A(C 6,C 7,H 50) 110.42 0.000295 -0.12 110.30 |
|
118. A(C 6,C 7,C 8) 103.45 0.001289 -0.68 102.76 |
|
119. A(H 50,C 7,H 51) 107.63 -0.000393 0.20 107.83 |
|
120. A(C 8,C 7,H 51) 111.53 -0.000414 0.23 111.75 |
|
121. A(C 7,C 8,C 9) 109.28 -0.000563 0.30 109.58 |
|
122. A(C 9,C 8,H 52) 109.90 0.000372 -0.18 109.72 |
|
123. A(C 7,C 8,H 52) 111.31 -0.000470 0.21 111.52 |
|
124. A(C 9,C 8,H 53) 110.02 -0.000061 0.03 110.05 |
|
125. A(H 52,C 8,H 53) 108.46 0.000133 -0.08 108.38 |
|
126. A(C 7,C 8,H 53) 107.83 0.000599 -0.28 107.55 |
|
127. A(C 8,C 9,H 55) 112.54 0.000681 -0.39 112.15 |
|
128. A(C 10,C 9,H 55) 115.03 -0.000606 0.24 115.27 |
|
129. A(C 8,C 9,C 10) 112.27 -0.000413 0.32 112.59 |
|
130. A(C 10,C 9,H 54) 101.90 0.000291 -0.14 101.76 |
|
131. A(C 8,C 9,H 54) 106.72 0.000061 -0.05 106.67 |
|
132. A(H 54,C 9,H 55) 107.34 0.000015 -0.01 107.33 |
|
133. A(C 11,C 10,C 35) 114.68 -0.001392 0.69 115.37 |
|
134. A(C 9,C 10,C 35) 115.20 -0.000579 0.34 115.53 |
|
135. A(C 9,C 10,C 11) 122.56 -0.000197 0.27 122.83 |
|
136. A(C 10,C 11,C 37) 119.69 -0.000044 0.20 119.88 |
|
137. A(C 12,C 11,C 37) 121.63 -0.000018 -0.05 121.58 |
|
138. A(C 10,C 11,C 12) 117.79 -0.000655 0.31 118.10 |
|
139. A(H 56,C 12,H 57) 105.92 -0.000246 0.14 106.06 |
|
140. A(C 13,C 12,H 57) 109.83 0.000098 -0.06 109.78 |
|
141. A(C 11,C 12,C 13) 116.34 0.000125 -0.04 116.30 |
|
142. A(C 11,C 12,H 57) 108.49 -0.000610 0.29 108.78 |
|
143. A(C 13,C 12,H 56) 108.99 0.000144 -0.08 108.91 |
|
144. A(C 11,C 12,H 56) 106.73 0.000463 -0.24 106.49 |
|
145. A(C 12,C 13,C 14) 115.29 0.000025 -0.03 115.26 |
|
146. A(H 58,C 13,H 59) 106.44 -0.000024 0.01 106.44 |
|
147. A(C 12,C 13,H 59) 109.21 0.000281 -0.11 109.09 |
|
148. A(C 14,C 13,H 59) 107.66 0.000074 -0.03 107.63 |
|
149. A(C 14,C 13,H 58) 107.99 -0.000110 0.05 108.04 |
|
150. A(C 12,C 13,H 58) 109.88 -0.000247 0.12 109.99 |
|
151. A(C 13,C 14,C 15) 117.44 0.000041 -0.01 117.43 |
|
152. A(C 15,C 14,C 38) 119.65 -0.000083 0.04 119.69 |
|
153. A(C 13,C 14,C 38) 122.83 0.000012 -0.01 122.81 |
|
154. A(C 14,C 15,C 16) 120.89 0.000081 -0.02 120.87 |
|
155. A(C 16,C 15,H 60) 119.74 -0.000057 0.02 119.76 |
|
156. A(C 14,C 15,H 60) 119.38 -0.000023 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.80 -0.000002 0.01 119.81 |
|
158. A(C 17,C 16,H 61) 119.52 -0.000008 -0.00 119.51 |
|
159. A(C 15,C 16,C 17) 120.68 0.000009 -0.01 120.67 |
|
160. A(C 18,C 17,C 39) 122.85 -0.000086 0.06 122.91 |
|
161. A(C 16,C 17,C 39) 119.54 -0.000070 0.01 119.55 |
|
162. A(C 16,C 17,C 18) 117.58 0.000157 -0.07 117.51 |
|
163. A(C 19,C 18,H 62) 108.57 -0.000109 0.07 108.64 |
|
164. A(C 19,C 18,H 63) 110.32 0.000087 -0.05 110.27 |
|
165. A(H 62,C 18,H 63) 106.12 -0.000086 0.04 106.16 |
|
166. A(C 17,C 18,H 63) 108.58 0.000080 -0.05 108.53 |
|
167. A(C 17,C 18,H 62) 106.41 -0.000047 0.03 106.45 |
|
168. A(C 17,C 18,C 19) 116.30 0.000054 -0.02 116.27 |
|
169. A(C 20,C 19,H 65) 106.57 -0.000013 0.00 106.57 |
|
170. A(C 20,C 19,H 64) 108.43 0.000113 -0.08 108.35 |
|
171. A(C 18,C 19,C 20) 116.34 0.000004 0.00 116.35 |
|
172. A(C 18,C 19,H 64) 110.23 0.000132 -0.06 110.16 |
|
173. A(H 64,C 19,H 65) 106.20 -0.000070 0.03 106.23 |
|
174. A(C 18,C 19,H 65) 108.56 -0.000181 0.11 108.66 |
|
175. A(C 19,C 20,C 21) 117.80 0.000117 -0.04 117.77 |
|
176. A(C 21,C 20,C 40) 120.42 0.000095 -0.06 120.36 |
|
177. A(C 19,C 20,C 40) 121.72 -0.000201 0.09 121.81 |
|
178. A(C 20,C 21,C 22) 122.28 -0.000042 0.01 122.29 |
|
179. A(C 22,C 21,H 66) 118.01 0.000037 -0.03 117.98 |
|
180. A(C 20,C 21,H 66) 119.67 0.000022 0.01 119.68 |
|
181. A(C 21,C 22,C 23) 121.81 0.000151 -0.10 121.71 |
|
182. A(C 23,C 22,C 42) 120.49 0.000026 -0.01 120.49 |
|
183. A(C 21,C 22,C 42) 117.65 -0.000165 0.10 117.75 |
|
184. A(C 22,C 23,C 24) 121.41 -0.000100 -0.00 121.40 |
|
185. A(C 24,C 23,H 67) 119.46 0.000118 -0.02 119.44 |
|
186. A(C 22,C 23,H 67) 119.04 0.000017 0.00 119.04 |
|
187. A(C 23,C 24,C 29) 118.23 -0.000046 0.06 118.29 |
|
188. A(C 23,C 24,C 25) 123.65 0.000195 -0.16 123.49 |
|
189. A(C 25,C 24,C 29) 118.07 -0.000135 0.10 118.17 |
|
190. A(C 24,C 25,C 26) 122.02 0.000159 -0.10 121.92 |
|
191. A(C 26,C 25,H 68) 119.88 -0.000092 0.10 119.98 |
|
192. A(C 24,C 25,H 68) 117.96 -0.000064 0.00 117.96 |
|
193. A(C 25,C 26,C 27) 120.18 -0.000030 -0.00 120.18 |
|
194. A(C 27,C 26,H 69) 119.56 0.000186 -0.08 119.47 |
|
195. A(C 25,C 26,H 69) 120.24 -0.000163 0.08 120.33 |
|
196. A(C 26,C 27,C 28) 117.95 -0.000212 0.15 118.10 |
|
197. A(C 0,C 27,C 28) 115.95 -0.000552 0.29 116.24 |
|
198. A(C 0,C 27,C 26) 125.30 0.000740 -0.42 124.88 |
|
199. A(C 29,C 28,C 33) 120.93 -0.000050 0.03 120.96 |
|
200. A(C 27,C 28,C 33) 115.58 -0.000165 0.13 115.71 |
|
201. A(C 27,C 28,C 29) 123.34 0.000281 -0.19 123.16 |
|
202. A(C 28,C 29,C 30) 121.06 -0.000029 -0.01 121.04 |
|
203. A(C 24,C 29,C 30) 120.85 0.000106 -0.04 120.81 |
|
204. A(C 24,C 29,C 28) 117.94 -0.000018 0.02 117.96 |
|
205. A(C 31,C 30,C 42) 120.12 0.000094 0.01 120.14 |
|
206. A(C 29,C 30,C 42) 119.97 -0.000003 -0.03 119.94 |
|
207. A(C 29,C 30,C 31) 119.89 -0.000069 0.01 119.91 |
|
208. A(C 32,C 31,C 34) 122.21 -0.000045 0.08 122.29 |
|
209. A(C 30,C 31,C 34) 119.27 0.000169 -0.15 119.12 |
|
210. A(C 30,C 31,C 32) 118.38 -0.000235 0.14 118.52 |
|
211. A(C 31,C 32,C 33) 124.02 0.000399 -0.18 123.84 |
|
212. A(C 5,C 32,C 33) 120.59 -0.000178 0.11 120.70 |
|
213. A(C 5,C 32,C 31) 108.33 0.000404 -0.25 108.08 |
|
214. A(C 28,C 33,C 32) 113.71 -0.000129 0.08 113.79 |
|
215. A(C 2,C 33,C 32) 113.31 0.000540 -0.29 113.02 |
|
216. A(C 2,C 33,C 28) 106.66 0.000692 -0.40 106.27 |
|
217. A(C 32,C 33,H 70) 108.58 -0.000627 0.32 108.90 |
|
218. A(C 28,C 33,H 70) 109.94 -0.000049 0.03 109.97 |
|
219. A(C 2,C 33,H 70) 104.21 -0.000450 0.25 104.46 |
|
220. A(C 35,C 34,C 36) 118.55 0.000145 -0.03 118.51 |
|
221. A(C 31,C 34,C 36) 119.07 -0.000319 0.17 119.24 |
|
222. A(C 31,C 34,C 35) 120.89 -0.000246 0.09 120.98 |
|
223. A(C 10,C 35,C 34) 119.34 -0.000380 0.28 119.61 |
|
224. A(C 6,C 35,C 34) 110.36 -0.000499 0.19 110.55 |
|
225. A(C 6,C 35,C 10) 122.16 -0.000549 0.32 122.48 |
|
226. A(C 37,C 36,C 41) 120.14 -0.000023 -0.01 120.13 |
|
227. A(C 34,C 36,C 41) 120.72 0.000260 -0.05 120.66 |
|
228. A(C 34,C 36,C 37) 119.01 -0.000308 0.11 119.12 |
|
229. A(C 36,C 37,C 38) 119.28 0.000053 0.01 119.29 |
|
230. A(C 11,C 37,C 38) 120.43 0.000123 -0.04 120.39 |
|
231. A(C 11,C 37,C 36) 119.39 -0.000310 0.11 119.50 |
|
232. A(C 37,C 38,C 39) 119.70 -0.000085 0.04 119.74 |
|
233. A(C 14,C 38,C 39) 119.34 0.000002 -0.02 119.32 |
|
234. A(C 14,C 38,C 37) 120.69 0.000034 0.01 120.69 |
|
235. A(C 38,C 39,C 40) 120.06 0.000040 -0.04 120.02 |
|
236. A(C 17,C 39,C 40) 120.06 -0.000089 0.03 120.09 |
|
237. A(C 17,C 39,C 38) 119.65 0.000027 0.02 119.67 |
|
238. A(C 39,C 40,C 41) 119.97 -0.000102 0.04 120.01 |
|
239. A(C 20,C 40,C 41) 119.38 -0.000086 0.04 119.42 |
|
240. A(C 20,C 40,C 39) 120.48 0.000164 -0.07 120.41 |
|
241. A(C 40,C 41,C 42) 119.97 -0.000087 0.06 120.03 |
|
242. A(C 36,C 41,C 42) 119.79 0.000015 -0.06 119.73 |
|
243. A(C 36,C 41,C 40) 120.24 0.000067 0.00 120.24 |
|
244. A(C 30,C 42,C 41) 120.89 -0.000237 0.09 120.98 |
|
245. A(C 22,C 42,C 41) 120.08 0.000211 -0.11 119.96 |
|
246. A(C 22,C 42,C 30) 119.02 0.000015 0.03 119.05 |
|
247. D(C 2,C 1,C 0,C 27) 6.81 0.001485 -0.75 6.06 |
|
248. D(H 44,C 1,C 0,C 27) -164.05 0.001357 -0.78 -164.84 |
|
249. D(H 44,C 1,C 0,H 43) 8.05 0.001156 -0.66 7.39 |
|
250. D(C 2,C 1,C 0,H 43) 178.92 0.001284 -0.63 178.29 |
|
251. D(C 3,C 2,C 1,H 44) -31.69 -0.001851 1.14 -30.54 |
|
252. D(C 33,C 2,C 1,C 0) 36.39 -0.001606 0.83 37.22 |
|
253. D(C 33,C 2,C 1,H 44) -152.52 -0.001509 0.88 -151.64 |
|
254. D(H 45,C 2,C 1,H 44) 89.76 -0.001947 1.18 90.94 |
|
255. D(H 45,C 2,C 1,C 0) -81.33 -0.002045 1.13 -80.20 |
|
256. D(C 3,C 2,C 1,C 0) 157.22 -0.001949 1.10 158.32 |
|
257. D(H 46,C 3,C 2,C 33) -175.42 0.002183 -1.12 -176.53 |
|
258. D(C 4,C 3,C 2,C 33) -56.22 0.001727 -0.86 -57.08 |
|
259. D(C 4,C 3,C 2,C 1) -173.79 0.002210 -1.21 -175.00 |
|
260. D(H 47,C 3,C 2,C 33) 64.96 0.002162 -1.11 63.84 |
|
261. D(H 46,C 3,C 2,C 1) 67.01 0.002665 -1.47 65.54 |
|
262. D(H 47,C 3,C 2,H 45) -173.12 0.002787 -1.54 -174.66 |
|
263. D(C 4,C 3,C 2,H 45) 65.70 0.002353 -1.28 64.42 |
|
264. D(H 47,C 3,C 2,C 1) -52.61 0.002645 -1.47 -54.08 |
|
265. D(H 46,C 3,C 2,H 45) -53.50 0.002808 -1.54 -55.04 |
|
266. D(H 48,C 4,C 3,C 2) -36.72 0.002604 -1.54 -38.26 |
|
267. D(C 5,C 4,C 3,C 2) 74.14 0.000452 -0.33 73.81 |
|
268. D(H 48,C 4,C 3,H 47) -155.13 0.002688 -1.60 -156.73 |
|
269. D(H 49,C 4,C 3,C 2) -148.52 0.005924 -3.25 -151.77 |
|
270. D(H 49,C 4,C 3,H 46) -26.57 0.005923 -3.26 -29.83 |
|
271. D(H 49,C 4,C 3,H 47) 93.07 0.006007 -3.31 89.76 |
|
272. D(C 5,C 4,C 3,H 46) -163.91 0.000452 -0.34 -164.25 |
|
273. D(C 5,C 4,C 3,H 47) -44.27 0.000536 -0.39 -44.65 |
|
274. D(H 48,C 4,C 3,H 46) 85.23 0.002603 -1.55 83.68 |
|
275. D(C 6,C 5,C 4,H 48) -100.85 -0.001697 0.98 -99.87 |
|
276. D(C 6,C 5,C 4,H 49) 15.54 -0.004127 2.47 18.01 |
|
277. D(C 6,C 5,C 4,C 3) 150.35 0.000638 -0.35 150.01 |
|
278. D(C 32,C 5,C 4,H 48) 39.99 -0.003998 2.18 42.18 |
|
279. D(C 32,C 5,C 4,H 49) 156.39 -0.006428 3.67 160.06 |
|
280. D(C 32,C 5,C 4,C 3) -68.80 -0.001663 0.85 -67.95 |
|
281. D(C 35,C 6,C 5,C 4) 70.65 -0.003582 1.84 72.49 |
|
282. D(C 35,C 6,C 5,C 32) -68.13 -0.001434 0.72 -67.41 |
|
283. D(C 7,C 6,C 5,C 4) -156.52 -0.005632 3.04 -153.47 |
|
284. D(C 7,C 6,C 5,C 32) 64.71 -0.003484 1.92 66.62 |
|
285. D(H 51,C 7,C 6,C 35) 58.63 0.001026 -0.63 58.00 |
|
286. D(H 50,C 7,C 6,C 5) 45.16 0.001822 -1.17 43.99 |
|
287. D(C 8,C 7,C 6,C 35) -62.64 0.001106 -0.66 -63.30 |
|
288. D(C 8,C 7,C 6,C 5) 162.62 0.002747 -1.64 160.98 |
|
289. D(H 51,C 7,C 6,C 5) -76.11 0.002667 -1.61 -77.72 |
|
290. D(H 50,C 7,C 6,C 35) 179.90 0.000181 -0.19 179.71 |
|
291. D(H 53,C 8,C 7,H 51) -173.13 -0.000134 0.11 -173.02 |
|
292. D(H 53,C 8,C 7,H 50) 67.65 0.000570 -0.26 67.39 |
|
293. D(H 52,C 8,C 7,H 51) 68.02 -0.000395 0.25 68.27 |
|
294. D(H 52,C 8,C 7,C 6) -169.08 -0.000756 0.41 -168.67 |
|
295. D(H 52,C 8,C 7,H 50) -51.21 0.000309 -0.11 -51.32 |
|
296. D(C 9,C 8,C 7,H 51) -53.55 -0.000177 0.15 -53.41 |
|
297. D(H 53,C 8,C 7,C 6) -50.23 -0.000495 0.26 -49.97 |
|
298. D(C 9,C 8,C 7,H 50) -172.78 0.000527 -0.22 -173.00 |
|
299. D(C 9,C 8,C 7,C 6) 69.35 -0.000538 0.30 69.65 |
|
300. D(H 55,C 9,C 8,H 53) -67.87 -0.001114 0.76 -67.11 |
|
301. D(H 55,C 9,C 8,C 7) 173.92 -0.001469 0.91 174.82 |
|
302. D(H 55,C 9,C 8,H 52) 51.49 -0.000757 0.57 52.06 |
|
303. D(H 54,C 9,C 8,H 52) -66.00 -0.001191 0.83 -65.17 |
|
304. D(H 54,C 9,C 8,H 53) 174.64 -0.001548 1.03 175.66 |
|
305. D(C 10,C 9,C 8,H 53) 63.81 -0.001728 1.05 64.86 |
|
306. D(H 54,C 9,C 8,C 7) 56.42 -0.001903 1.17 57.59 |
|
307. D(C 10,C 9,C 8,H 52) -176.83 -0.001371 0.86 -175.97 |
|
308. D(C 10,C 9,C 8,C 7) -54.41 -0.002083 1.20 -53.21 |
|
309. D(C 11,C 10,C 9,C 8) -179.53 0.000290 -0.26 -179.80 |
|
310. D(C 11,C 10,C 9,H 54) 66.64 0.000232 -0.27 66.37 |
|
311. D(C 35,C 10,C 9,H 55) 162.90 0.004949 -2.81 160.09 |
|
312. D(C 35,C 10,C 9,C 8) 32.48 0.004927 -2.80 29.68 |
|
313. D(C 11,C 10,C 9,H 55) -49.12 0.000312 -0.27 -49.39 |
|
314. D(C 35,C 10,C 9,H 54) -81.34 0.004868 -2.81 -84.15 |
|
315. D(C 37,C 11,C 10,C 35) 31.97 0.004606 -2.54 29.43 |
|
316. D(C 37,C 11,C 10,C 9) -116.17 0.008987 -4.96 -121.13 |
|
317. D(C 12,C 11,C 10,C 35) -158.71 0.000394 -0.25 -158.96 |
|
318. D(C 12,C 11,C 10,C 9) 53.15 0.004775 -2.67 50.48 |
|
319. D(H 57,C 12,C 11,C 37) 144.00 -0.001426 0.77 144.77 |
|
320. D(H 57,C 12,C 11,C 10) -25.11 0.002878 -1.60 -26.71 |
|
321. D(H 56,C 12,C 11,C 37) -102.27 -0.001770 0.95 -101.31 |
|
322. D(H 56,C 12,C 11,C 10) 88.63 0.002533 -1.42 87.21 |
|
323. D(C 13,C 12,C 11,C 37) 19.61 -0.001145 0.63 20.24 |
|
324. D(C 13,C 12,C 11,C 10) -149.50 0.003159 -1.74 -151.24 |
|
325. D(H 59,C 13,C 12,H 56) -18.29 0.001294 -0.75 -19.04 |
|
326. D(H 58,C 13,C 12,H 57) -19.06 0.001142 -0.67 -19.72 |
|
327. D(H 58,C 13,C 12,H 56) -134.69 0.001302 -0.76 -135.44 |
|
328. D(H 58,C 13,C 12,C 11) 104.63 0.000494 -0.34 104.29 |
|
329. D(H 59,C 13,C 12,C 11) -138.97 0.000486 -0.33 -139.31 |
|
330. D(C 14,C 13,C 12,H 57) -141.34 0.001464 -0.80 -142.14 |
|
331. D(C 14,C 13,C 12,H 56) 103.03 0.001624 -0.89 102.14 |
|
332. D(H 59,C 13,C 12,H 57) 97.34 0.001134 -0.66 96.68 |
|
333. D(C 14,C 13,C 12,C 11) -17.65 0.000816 -0.48 -18.13 |
|
334. D(C 38,C 14,C 13,H 58) -114.78 0.000350 -0.11 -114.89 |
|
335. D(C 38,C 14,C 13,H 59) 130.66 0.000396 -0.12 130.54 |
|
336. D(C 15,C 14,C 13,H 58) 61.87 -0.000263 0.19 62.06 |
|
337. D(C 15,C 14,C 13,H 59) -52.69 -0.000216 0.18 -52.51 |
|
338. D(C 38,C 14,C 13,C 12) 8.50 -0.000041 0.06 8.56 |
|
339. D(C 15,C 14,C 13,C 12) -174.85 -0.000654 0.36 -174.48 |
|
340. D(H 60,C 15,C 14,C 38) 178.00 -0.000258 0.13 178.13 |
|
341. D(H 60,C 15,C 14,C 13) 1.24 0.000332 -0.16 1.08 |
|
342. D(C 16,C 15,C 14,C 38) -2.12 0.000061 -0.02 -2.14 |
|
343. D(C 16,C 15,C 14,C 13) -178.89 0.000650 -0.31 -179.20 |
|
344. D(H 61,C 16,C 15,C 14) -177.52 -0.000003 -0.03 -177.55 |
|
345. D(C 17,C 16,C 15,H 60) -177.37 0.000598 -0.29 -177.66 |
|
346. D(C 17,C 16,C 15,C 14) 2.76 0.000278 -0.14 2.62 |
|
347. D(H 61,C 16,C 15,H 60) 2.35 0.000317 -0.18 2.17 |
|
348. D(C 39,C 17,C 16,H 61) -178.88 0.000059 -0.02 -178.90 |
|
349. D(C 39,C 17,C 16,C 15) 0.84 -0.000221 0.09 0.93 |
|
350. D(C 18,C 17,C 16,H 61) 3.20 0.000052 -0.05 3.15 |
|
351. D(C 18,C 17,C 16,C 15) -177.07 -0.000228 0.06 -177.02 |
|
352. D(H 63,C 18,C 17,C 39) 134.91 0.000811 -0.48 134.43 |
|
353. D(H 62,C 18,C 17,C 39) -111.24 0.000727 -0.44 -111.68 |
|
354. D(H 62,C 18,C 17,C 16) 66.61 0.000735 -0.41 66.19 |
|
355. D(H 63,C 18,C 17,C 16) -47.25 0.000819 -0.45 -47.70 |
|
356. D(C 19,C 18,C 17,C 39) 9.82 0.000586 -0.35 9.48 |
|
357. D(C 19,C 18,C 17,C 16) -172.33 0.000594 -0.32 -172.65 |
|
358. D(H 65,C 19,C 18,H 63) 118.95 -0.000276 0.17 119.12 |
|
359. D(H 65,C 19,C 18,C 17) -116.85 -0.000050 0.03 -116.83 |
|
360. D(H 64,C 19,C 18,H 63) 3.02 -0.000161 0.10 3.12 |
|
361. D(H 64,C 19,C 18,H 62) -112.88 -0.000043 0.04 -112.84 |
|
362. D(H 64,C 19,C 18,C 17) 127.22 0.000065 -0.04 127.18 |
|
363. D(C 20,C 19,C 18,H 63) -120.93 -0.000429 0.26 -120.67 |
|
364. D(H 65,C 19,C 18,H 62) 3.05 -0.000158 0.11 3.16 |
|
365. D(C 20,C 19,C 18,H 62) 123.17 -0.000311 0.20 123.37 |
|
366. D(C 20,C 19,C 18,C 17) 3.27 -0.000203 0.12 3.38 |
|
367. D(C 40,C 20,C 19,H 65) 107.25 -0.000539 0.33 107.57 |
|
368. D(C 40,C 20,C 19,H 64) -138.81 -0.000573 0.33 -138.48 |
|
369. D(C 40,C 20,C 19,C 18) -13.94 -0.000298 0.18 -13.75 |
|
370. D(C 21,C 20,C 19,H 65) -70.18 -0.000816 0.44 -69.75 |
|
371. D(C 21,C 20,C 19,H 64) 43.76 -0.000850 0.44 44.21 |
|
372. D(C 21,C 20,C 19,C 18) 168.63 -0.000575 0.30 168.93 |
|
373. D(C 22,C 21,C 20,C 19) 175.62 0.000881 -0.43 175.19 |
|
374. D(H 66,C 21,C 20,C 40) -179.64 0.000068 -0.08 -179.72 |
|
375. D(H 66,C 21,C 20,C 19) -2.18 0.000333 -0.19 -2.37 |
|
376. D(C 22,C 21,C 20,C 40) -1.84 0.000615 -0.33 -2.17 |
|
377. D(C 42,C 22,C 21,H 66) 175.37 -0.000692 0.41 175.79 |
|
378. D(C 42,C 22,C 21,C 20) -2.46 -0.001230 0.65 -1.81 |
|
379. D(C 23,C 22,C 21,H 66) -2.22 -0.001042 0.59 -1.63 |
|
380. D(C 23,C 22,C 21,C 20) 179.94 -0.001581 0.83 180.77 |
|
381. D(H 67,C 23,C 22,C 42) -177.11 0.000264 -0.18 -177.29 |
|
382. D(H 67,C 23,C 22,C 21) 0.42 0.000620 -0.36 0.06 |
|
383. D(C 24,C 23,C 22,C 42) -0.69 0.000924 -0.49 -1.19 |
|
384. D(C 24,C 23,C 22,C 21) 176.84 0.001280 -0.67 176.16 |
|
385. D(C 29,C 24,C 23,H 67) 176.08 -0.000855 0.49 176.57 |
|
386. D(C 29,C 24,C 23,C 22) -0.32 -0.001514 0.80 0.48 |
|
387. D(C 25,C 24,C 23,H 67) -1.63 -0.001275 0.73 -0.90 |
|
388. D(C 25,C 24,C 23,C 22) -178.03 -0.001934 1.04 -176.99 |
|
389. D(H 68,C 25,C 24,C 29) 179.58 0.000747 -0.43 179.15 |
|
390. D(H 68,C 25,C 24,C 23) -2.71 0.001168 -0.67 -3.38 |
|
391. D(C 26,C 25,C 24,C 29) -4.76 0.000797 -0.44 -5.20 |
|
392. D(C 26,C 25,C 24,C 23) 172.95 0.001219 -0.68 172.27 |
|
393. D(H 69,C 26,C 25,H 68) -2.99 -0.000881 0.50 -2.48 |
|
394. D(H 69,C 26,C 25,C 24) -178.57 -0.000934 0.53 -178.04 |
|
395. D(C 27,C 26,C 25,H 68) 175.52 -0.001191 0.63 176.15 |
|
396. D(C 27,C 26,C 25,C 24) -0.06 -0.001243 0.65 0.59 |
|
397. D(C 28,C 27,C 26,H 69) -175.49 0.000219 -0.12 -175.60 |
|
398. D(C 28,C 27,C 26,C 25) 5.99 0.000531 -0.25 5.74 |
|
399. D(C 0,C 27,C 26,H 69) 15.15 0.000444 -0.27 14.88 |
|
400. D(C 0,C 27,C 26,C 25) -163.37 0.000756 -0.40 -163.77 |
|
401. D(C 28,C 27,C 0,H 43) 165.93 -0.000264 0.08 166.01 |
|
402. D(C 28,C 27,C 0,C 1) -21.78 -0.000489 0.22 -21.57 |
|
403. D(C 26,C 27,C 0,H 43) -24.52 -0.000456 0.23 -24.30 |
|
404. D(C 26,C 27,C 0,C 1) 147.77 -0.000681 0.36 148.13 |
|
405. D(C 33,C 28,C 27,C 26) 177.02 -0.000403 0.20 177.22 |
|
406. D(C 33,C 28,C 27,C 0) -12.63 -0.000472 0.26 -12.37 |
|
407. D(C 29,C 28,C 27,C 26) -7.33 0.000585 -0.36 -7.68 |
|
408. D(C 29,C 28,C 27,C 0) 163.03 0.000516 -0.29 162.73 |
|
409. D(C 30,C 29,C 28,C 33) 2.35 -0.000838 0.45 2.80 |
|
410. D(C 30,C 29,C 28,C 27) -173.08 -0.001873 1.03 -172.05 |
|
411. D(C 24,C 29,C 28,C 33) 177.96 0.000039 -0.03 177.93 |
|
412. D(C 24,C 29,C 28,C 27) 2.53 -0.000996 0.55 3.08 |
|
413. D(C 30,C 29,C 24,C 25) 179.14 0.001172 -0.63 178.51 |
|
414. D(C 30,C 29,C 24,C 23) 1.30 0.000768 -0.40 0.90 |
|
415. D(C 28,C 29,C 24,C 25) 3.52 0.000302 -0.15 3.36 |
|
416. D(C 28,C 29,C 24,C 23) -174.32 -0.000102 0.08 -174.24 |
|
417. D(C 42,C 30,C 29,C 28) 174.22 0.001474 -0.81 173.41 |
|
418. D(C 42,C 30,C 29,C 24) -1.26 0.000576 -0.32 -1.58 |
|
419. D(C 31,C 30,C 29,C 28) -4.72 0.000034 -0.04 -4.76 |
|
420. D(C 31,C 30,C 29,C 24) 179.79 -0.000863 0.46 180.25 |
|
421. D(C 34,C 31,C 30,C 42) 1.43 0.000666 -0.34 1.09 |
|
422. D(C 34,C 31,C 30,C 29) -179.62 0.002107 -1.12 -180.74 |
|
423. D(C 32,C 31,C 30,C 42) 177.30 -0.001031 0.61 177.91 |
|
424. D(C 32,C 31,C 30,C 29) -3.75 0.000410 -0.17 -3.92 |
|
425. D(C 33,C 32,C 31,C 34) -169.09 -0.001670 0.86 -168.23 |
|
426. D(C 33,C 32,C 31,C 30) 15.17 0.000071 -0.10 15.07 |
|
427. D(C 5,C 32,C 31,C 34) -18.59 -0.000530 0.30 -18.29 |
|
428. D(C 5,C 32,C 31,C 30) 165.67 0.001211 -0.67 165.01 |
|
429. D(C 33,C 32,C 5,C 6) -152.74 0.002243 -1.19 -153.93 |
|
430. D(C 33,C 32,C 5,C 4) 56.22 0.001910 -0.95 55.27 |
|
431. D(C 31,C 32,C 5,C 6) 55.56 0.000956 -0.54 55.02 |
|
432. D(C 31,C 32,C 5,C 4) -95.48 0.000624 -0.30 -95.78 |
|
433. D(H 70,C 33,C 32,C 5) 73.38 -0.001677 0.88 74.26 |
|
434. D(C 28,C 33,C 32,C 31) -16.79 -0.000834 0.49 -16.30 |
|
435. D(C 28,C 33,C 32,C 5) -163.90 -0.002290 1.24 -162.66 |
|
436. D(C 2,C 33,C 32,C 5) -41.88 -0.001036 0.54 -41.34 |
|
437. D(H 70,C 33,C 28,C 29) 129.54 0.000192 -0.11 129.43 |
|
438. D(H 70,C 33,C 28,C 27) -54.69 0.001170 -0.66 -55.35 |
|
439. D(C 32,C 33,C 28,C 29) 7.57 0.001132 -0.62 6.94 |
|
440. D(C 32,C 33,C 28,C 27) -176.67 0.002110 -1.17 -177.84 |
|
441. D(C 2,C 33,C 28,C 29) -118.06 0.000002 -0.00 -118.06 |
|
442. D(C 2,C 33,C 28,C 27) 57.71 0.000980 -0.55 57.16 |
|
443. D(H 70,C 33,C 2,H 45) 162.80 -0.000196 0.12 162.93 |
|
444. D(H 70,C 33,C 2,C 3) -78.52 -0.000225 0.08 -78.44 |
|
445. D(H 70,C 33,C 2,C 1) 50.33 0.000290 -0.12 50.21 |
|
446. D(C 32,C 33,C 2,H 45) -79.36 -0.000952 0.52 -78.83 |
|
447. D(C 32,C 33,C 2,C 3) 39.32 -0.000982 0.47 39.80 |
|
448. D(C 2,C 33,C 32,C 31) 105.23 0.000421 -0.21 105.02 |
|
449. D(C 32,C 33,C 2,C 1) 168.17 -0.000466 0.28 168.45 |
|
450. D(C 28,C 33,C 2,H 45) 46.51 -0.000231 0.13 46.64 |
|
451. D(C 28,C 33,C 2,C 3) 165.19 -0.000261 0.08 165.27 |
|
452. D(H 70,C 33,C 32,C 31) -139.51 -0.000221 0.13 -139.38 |
|
453. D(C 28,C 33,C 2,C 1) -65.96 0.000254 -0.11 -66.07 |
|
454. D(C 36,C 34,C 31,C 32) -174.18 0.001308 -0.72 -174.90 |
|
455. D(C 36,C 34,C 31,C 30) 1.52 -0.000465 0.27 1.80 |
|
456. D(C 35,C 34,C 31,C 32) -8.33 -0.000630 0.30 -8.03 |
|
457. D(C 35,C 34,C 31,C 30) 167.38 -0.002402 1.29 168.67 |
|
458. D(C 10,C 35,C 34,C 31) -149.30 0.003072 -1.61 -150.91 |
|
459. D(C 6,C 35,C 34,C 36) 165.92 -0.001530 0.83 166.76 |
|
460. D(C 6,C 35,C 34,C 31) -0.00 0.000461 -0.21 -0.21 |
|
461. D(C 34,C 35,C 10,C 11) -34.85 -0.003570 1.94 -32.91 |
|
462. D(C 34,C 35,C 10,C 9) 115.70 -0.007467 4.15 119.84 |
|
463. D(C 6,C 35,C 10,C 11) 179.58 -0.000665 0.41 179.99 |
|
464. D(C 6,C 35,C 10,C 9) -29.87 -0.004562 2.62 -27.26 |
|
465. D(C 34,C 35,C 6,C 7) -101.73 0.003681 -2.03 -103.76 |
|
466. D(C 34,C 35,C 6,C 5) 36.70 0.001220 -0.65 36.05 |
|
467. D(C 10,C 35,C 6,C 7) 46.55 0.001044 -0.60 45.96 |
|
468. D(C 10,C 35,C 34,C 36) 16.62 0.001081 -0.56 16.06 |
|
469. D(C 10,C 35,C 6,C 5) -175.02 -0.001417 0.78 -174.24 |
|
470. D(C 41,C 36,C 34,C 35) -170.32 0.001969 -1.08 -171.40 |
|
471. D(C 41,C 36,C 34,C 31) -4.13 0.000024 -0.07 -4.20 |
|
472. D(C 37,C 36,C 34,C 35) 5.49 0.000855 -0.46 5.03 |
|
473. D(C 37,C 36,C 34,C 31) 171.67 -0.001090 0.55 172.22 |
|
474. D(C 38,C 37,C 36,C 34) -177.54 0.000833 -0.49 -178.03 |
|
475. D(C 11,C 37,C 36,C 41) 167.49 -0.001049 0.54 168.03 |
|
476. D(C 11,C 37,C 36,C 34) -8.33 0.000046 -0.08 -8.41 |
|
477. D(C 38,C 37,C 11,C 12) -10.76 0.000621 -0.33 -11.09 |
|
478. D(C 38,C 37,C 11,C 10) 158.14 -0.003827 2.10 160.24 |
|
479. D(C 36,C 37,C 11,C 12) -179.84 0.001426 -0.75 -180.60 |
|
480. D(C 38,C 37,C 36,C 41) -1.72 -0.000262 0.12 -1.59 |
|
481. D(C 36,C 37,C 11,C 10) -10.94 -0.003023 1.67 -9.26 |
|
482. D(C 39,C 38,C 37,C 36) -4.65 -0.000058 0.05 -4.60 |
|
483. D(C 39,C 38,C 37,C 11) -173.74 0.000785 -0.39 -174.13 |
|
484. D(C 14,C 38,C 37,C 36) 169.29 -0.000602 0.32 169.60 |
|
485. D(C 14,C 38,C 37,C 11) 0.19 0.000241 -0.12 0.07 |
|
486. D(C 39,C 38,C 14,C 15) -2.03 -0.000441 0.22 -1.81 |
|
487. D(C 39,C 38,C 14,C 13) 174.55 -0.001063 0.52 175.07 |
|
488. D(C 37,C 38,C 14,C 15) -175.99 0.000106 -0.05 -176.04 |
|
489. D(C 37,C 38,C 14,C 13) 0.59 -0.000516 0.25 0.84 |
|
490. D(C 40,C 39,C 38,C 14) -168.88 0.000763 -0.39 -169.26 |
|
491. D(C 17,C 39,C 38,C 37) 179.58 -0.000039 0.00 179.58 |
|
492. D(C 17,C 39,C 38,C 14) 5.57 0.000495 -0.27 5.30 |
|
493. D(C 40,C 39,C 17,C 18) -12.73 -0.000411 0.25 -12.47 |
|
494. D(C 40,C 39,C 17,C 16) 169.47 -0.000424 0.23 169.70 |
|
495. D(C 38,C 39,C 17,C 18) 172.83 -0.000150 0.14 172.97 |
|
496. D(C 40,C 39,C 38,C 37) 5.14 0.000229 -0.12 5.02 |
|
497. D(C 38,C 39,C 17,C 16) -4.97 -0.000163 0.11 -4.86 |
|
498. D(C 41,C 40,C 20,C 21) 4.56 0.000460 -0.24 4.31 |
|
499. D(C 41,C 40,C 20,C 19) -172.80 0.000175 -0.13 -172.93 |
|
500. D(C 39,C 40,C 20,C 21) -170.69 0.000795 -0.42 -171.11 |
|
501. D(C 39,C 40,C 20,C 19) 11.95 0.000511 -0.30 11.65 |
|
502. D(C 41,C 40,C 39,C 38) 0.83 -0.000082 0.03 0.85 |
|
503. D(C 41,C 40,C 39,C 17) -173.59 0.000180 -0.09 -173.69 |
|
504. D(C 20,C 40,C 39,C 38) 176.05 -0.000419 0.20 176.24 |
|
505. D(C 20,C 40,C 39,C 17) 1.63 -0.000156 0.08 1.70 |
|
506. D(C 42,C 41,C 40,C 39) 172.39 -0.001182 0.63 173.02 |
|
507. D(C 42,C 41,C 40,C 20) -2.88 -0.000861 0.46 -2.42 |
|
508. D(C 36,C 41,C 40,C 39) -7.26 -0.000252 0.15 -7.12 |
|
509. D(C 36,C 41,C 40,C 20) 177.46 0.000069 -0.02 177.45 |
|
510. D(C 42,C 41,C 36,C 37) -171.92 0.001359 -0.70 -172.63 |
|
511. D(C 42,C 41,C 36,C 34) 3.83 0.000221 -0.07 3.76 |
|
512. D(C 40,C 41,C 36,C 37) 7.74 0.000430 -0.23 7.51 |
|
513. D(C 40,C 41,C 36,C 34) -176.51 -0.000708 0.41 -176.10 |
|
514. D(C 30,C 42,C 41,C 36) -0.80 -0.000003 -0.01 -0.81 |
|
515. D(C 22,C 42,C 41,C 40) -1.43 0.000218 -0.12 -1.56 |
|
516. D(C 22,C 42,C 41,C 36) 178.23 -0.000707 0.35 178.57 |
|
517. D(C 41,C 42,C 30,C 31) -1.79 -0.000436 0.21 -1.58 |
|
518. D(C 41,C 42,C 30,C 29) 179.27 -0.001877 0.99 180.26 |
|
519. D(C 22,C 42,C 30,C 31) 179.18 0.000259 -0.14 179.03 |
|
520. D(C 22,C 42,C 30,C 29) 0.23 -0.001182 0.64 0.87 |
|
521. D(C 41,C 42,C 22,C 23) -178.31 0.001150 -0.60 -178.90 |
|
522. D(C 41,C 42,C 22,C 21) 4.06 0.000802 -0.42 3.65 |
|
523. D(C 30,C 42,C 22,C 23) 0.74 0.000457 -0.24 0.49 |
|
524. D(C 30,C 42,C 41,C 40) 179.54 0.000922 -0.48 179.06 |
|
525. D(C 30,C 42,C 22,C 21) -176.89 0.000108 -0.06 -176.96 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 15 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.949791 -2.594546 4.159793 |
|
C 5.797066 -1.445714 3.486964 |
|
C 7.000884 -0.574028 3.193258 |
|
C 6.960791 0.443752 2.045594 |
|
C 8.375499 1.077537 1.927115 |
|
C 9.228946 0.012073 1.308417 |
|
C 10.348491 0.054220 0.481809 |
|
C 10.687899 -1.076540 -0.470446 |
|
C 11.644301 -0.403251 -1.470223 |
|
C 12.963342 -0.086922 -0.779477 |
|
C 12.775714 0.709036 0.490825 |
|
C 13.851460 1.121469 1.297644 |
|
C 15.000875 1.829245 0.636321 |
|
C 16.367684 1.666681 1.298934 |
|
C 16.336843 1.194369 2.724565 |
|
C 17.538735 1.143533 3.404535 |
|
C 17.594831 0.703711 4.715051 |
|
C 16.457020 0.254055 5.356857 |
|
C 16.585198 -0.142160 6.799723 |
|
C 15.355733 -0.798162 7.434250 |
|
C 14.186156 -1.044187 6.523143 |
|
C 13.172141 -1.827285 6.988695 |
|
C 11.982109 -2.040249 6.252432 |
|
C 10.947144 -2.829921 6.746501 |
|
C 9.744765 -2.971882 6.051137 |
|
C 8.639535 -3.714104 6.541844 |
|
C 7.426502 -3.706073 5.911486 |
|
C 7.245890 -2.955952 4.730496 |
|
C 8.350126 -2.340129 4.176068 |
|
C 9.600295 -2.294029 4.808353 |
|
C 10.657479 -1.510820 4.281365 |
|
C 10.488080 -0.828305 3.023631 |
|
C 9.323447 -1.023212 2.323795 |
|
C 8.112644 -1.619305 2.901460 |
|
C 11.590497 -0.007076 2.500974 |
|
C 11.566945 0.486568 1.169228 |
|
C 12.794949 0.062361 3.220091 |
|
C 13.912606 0.717243 2.635453 |
|
C 15.164792 0.753553 3.353119 |
|
C 15.238074 0.225910 4.664572 |
|
C 14.097025 -0.441280 5.237898 |
|
C 12.924401 -0.583270 4.493512 |
|
C 11.847211 -1.371164 5.000518 |
|
H 5.095584 -3.211939 4.399656 |
|
H 4.814140 -1.052155 3.273396 |
|
H 7.193754 -0.014656 4.122369 |
|
H 6.237688 1.241856 2.221552 |
|
H 6.675502 -0.086792 1.134595 |
|
H 8.708775 1.185691 2.972104 |
|
H 8.405100 2.091021 1.532741 |
|
H 9.789636 -1.416925 -0.990089 |
|
H 11.148233 -1.946958 0.008429 |
|
H 11.826537 -1.037811 -2.340025 |
|
H 11.169193 0.519227 -1.810498 |
|
H 13.352551 -1.038183 -0.392391 |
|
H 13.705679 0.309573 -1.472057 |
|
H 14.740296 2.894312 0.615832 |
|
H 15.055839 1.511937 -0.405687 |
|
H 16.982073 0.966695 0.722970 |
|
H 16.891306 2.626780 1.279326 |
|
H 18.444679 1.456500 2.904334 |
|
H 18.537791 0.708331 5.243638 |
|
H 16.818259 0.773970 7.353443 |
|
H 17.458025 -0.791941 6.905300 |
|
H 15.633484 -1.746200 7.901250 |
|
H 14.992243 -0.153704 8.242186 |
|
H 13.249431 -2.276838 7.969653 |
|
H 11.056579 -3.290932 7.718303 |
|
H 8.757606 -4.239103 7.479313 |
|
H 6.592771 -4.255957 6.325107 |
|
H 7.662019 -2.301058 2.161370 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.243476 -4.902981 7.860869 |
|
1 C 6.0000 0 12.011 10.954867 -2.732004 6.589408 |
|
2 C 6.0000 0 12.011 13.229753 -1.084756 6.034383 |
|
3 C 6.0000 0 12.011 13.153988 0.838570 3.865612 |
|
4 C 6.0000 0 12.011 15.827400 2.036250 3.641719 |
|
5 C 6.0000 0 12.011 17.440181 0.022815 2.472550 |
|
6 C 6.0000 0 12.011 19.555814 0.102461 0.910486 |
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7 C 6.0000 0 12.011 20.197202 -2.034365 -0.889013 |
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8 C 6.0000 0 12.011 22.004540 -0.762034 -2.778319 |
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9 C 6.0000 0 12.011 24.497167 -0.164258 -1.472997 |
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10 C 6.0000 0 12.011 24.142600 1.339884 0.927525 |
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11 C 6.0000 0 12.011 26.175465 2.119269 2.452193 |
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12 C 6.0000 0 12.011 28.347546 3.456771 1.202473 |
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13 C 6.0000 0 12.011 30.930440 3.149570 2.454629 |
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14 C 6.0000 0 12.011 30.872160 2.257030 5.148682 |
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15 C 6.0000 0 12.011 33.143406 2.160963 6.433639 |
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16 C 6.0000 0 12.011 33.249412 1.329821 8.910155 |
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17 C 6.0000 0 12.011 31.099260 0.480094 10.122994 |
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18 C 6.0000 0 12.011 31.341483 -0.268643 12.849615 |
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19 C 6.0000 0 12.011 29.018130 -1.508307 14.048697 |
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20 C 6.0000 0 12.011 26.807950 -1.973227 12.326954 |
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21 C 6.0000 0 12.011 24.891738 -3.453068 13.206719 |
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22 C 6.0000 0 12.011 22.642904 -3.855513 11.815385 |
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23 C 6.0000 0 12.011 20.687104 -5.347776 12.749039 |
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24 C 6.0000 0 12.011 18.414936 -5.616043 11.434992 |
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25 C 6.0000 0 12.011 16.326356 -7.018640 12.362294 |
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26 C 6.0000 0 12.011 14.034055 -7.003463 11.171090 |
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27 C 6.0000 0 12.011 13.692748 -5.585940 8.939341 |
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28 C 6.0000 0 12.011 15.779452 -4.422203 7.891624 |
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29 C 6.0000 0 12.011 18.141928 -4.335086 9.086471 |
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30 C 6.0000 0 12.011 20.139717 -2.855035 8.090607 |
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31 C 6.0000 0 12.011 19.819599 -1.565271 5.713835 |
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32 C 6.0000 0 12.011 17.618762 -1.933591 4.391336 |
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33 C 6.0000 0 12.011 15.330675 -3.060043 5.482964 |
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34 C 6.0000 0 12.011 21.902865 -0.013371 4.726155 |
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35 C 6.0000 0 12.011 21.858357 0.919481 2.209522 |
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36 C 6.0000 0 12.011 24.178950 0.117845 6.085090 |
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37 C 6.0000 0 12.011 26.291015 1.355392 4.980285 |
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38 C 6.0000 0 12.011 28.657304 1.424009 6.336477 |
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39 C 6.0000 0 12.011 28.795787 0.426909 8.814764 |
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40 C 6.0000 0 12.011 26.639516 -0.833898 9.898192 |
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41 C 6.0000 0 12.011 24.423577 -1.102221 8.491508 |
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42 C 6.0000 0 12.011 22.387984 -2.591124 9.449609 |
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43 H 1.0000 0 1.008 9.629258 -6.069686 8.314144 |
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44 H 1.0000 0 1.008 9.097407 -1.988285 6.185821 |
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45 H 1.0000 0 1.008 13.594226 -0.027695 7.790149 |
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46 H 1.0000 0 1.008 11.787522 2.346768 4.198125 |
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47 H 1.0000 0 1.008 12.614871 -0.164013 2.144073 |
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48 H 1.0000 0 1.008 16.457199 2.240632 5.616462 |
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49 H 1.0000 0 1.008 15.883338 3.951458 2.896460 |
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50 H 1.0000 0 1.008 18.499730 -2.677600 -1.870997 |
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51 H 1.0000 0 1.008 21.067107 -3.679217 0.015928 |
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52 H 1.0000 0 1.008 22.348915 -1.961178 -4.422006 |
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53 H 1.0000 0 1.008 21.106717 0.981197 -3.421345 |
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54 H 1.0000 0 1.008 25.232665 -1.961881 -0.741511 |
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55 H 1.0000 0 1.008 25.899979 0.585009 -2.781785 |
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56 H 1.0000 0 1.008 27.855123 5.469456 1.163754 |
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57 H 1.0000 0 1.008 28.451412 2.857146 -0.766637 |
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58 H 1.0000 0 1.008 32.091468 1.826788 1.366215 |
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59 H 1.0000 0 1.008 31.919943 4.963894 2.417576 |
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60 H 1.0000 0 1.008 34.855393 2.752387 5.488395 |
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61 H 1.0000 0 1.008 35.031347 1.338552 9.909040 |
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62 H 1.0000 0 1.008 31.781903 1.462591 13.895993 |
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63 H 1.0000 0 1.008 32.990887 -1.496552 13.049125 |
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64 H 1.0000 0 1.008 29.543003 -3.299840 14.931199 |
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65 H 1.0000 0 1.008 28.331233 -0.290458 15.575474 |
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66 H 1.0000 0 1.008 25.037797 -4.302601 15.060461 |
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67 H 1.0000 0 1.008 20.893906 -6.218960 14.585478 |
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68 H 1.0000 0 1.008 16.549477 -8.010744 14.133853 |
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69 H 1.0000 0 1.008 12.458532 -8.042593 11.952720 |
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70 H 1.0000 0 1.008 14.479118 -4.348370 4.084397 |
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|
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----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:20.394 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.73351471536431 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.2548243 -0.108255E+03 0.149E-01 0.36 0.0 T |
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2 -108.2547898 0.344964E-04 0.919E-02 0.36 1.0 T |
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3 -108.2515961 0.319367E-02 0.230E-01 0.38 1.0 T |
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4 -108.2547538 -0.315766E-02 0.301E-02 0.37 1.0 T |
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5 -108.2548255 -0.717274E-04 0.106E-02 0.36 1.1 T |
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6 -108.2548369 -0.114135E-04 0.293E-03 0.36 4.1 T |
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7 -108.2548374 -0.497952E-06 0.120E-03 0.36 9.9 T |
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8 -108.2548375 -0.487561E-07 0.404E-04 0.36 29.4 T |
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9 -108.2548375 -0.907890E-08 0.127E-04 0.36 93.2 T |
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*** convergence criteria satisfied after 9 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6555952 -17.8397 |
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... ... ... ... |
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94 2.0000 -0.3854888 -10.4897 |
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95 2.0000 -0.3825909 -10.4108 |
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96 2.0000 -0.3668777 -9.9833 |
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97 2.0000 -0.3613711 -9.8334 |
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98 2.0000 -0.3568571 -9.7106 |
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99 2.0000 -0.3334375 -9.0733 |
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100 1.9983 -0.3053519 -8.3090 (HOMO) |
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101 0.0017 -0.2919676 -7.9448 (LUMO) |
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102 -0.2715675 -7.3897 |
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103 -0.2478959 -6.7456 |
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104 -0.2354149 -6.4060 |
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105 -0.2338194 -6.3625 |
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... ... ... |
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200 0.7457652 20.2933 |
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------------------------------------------------------------- |
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HL-Gap 0.0133843 Eh 0.3642 eV |
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Fermi-level -0.2986597 Eh -8.1269 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.170 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.394%) |
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Dispersion ... 0 min, 0.002 sec ( 0.946%) |
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classical contributions ... 0 min, 0.000 sec ( 0.210%) |
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integral evaluation ... 0 min, 0.020 sec ( 12.007%) |
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iterations ... 0 min, 0.072 sec ( 42.593%) |
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molecular gradient ... 0 min, 0.074 sec ( 43.318%) |
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printout ... 0 min, 0.001 sec ( 0.523%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.359353985460 Eh :: |
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:: gradient norm 0.040668450556 Eh/a0 :: |
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:: HOMO-LUMO gap 0.364204225428 eV :: |
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::.................................................:: |
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:: SCC energy -108.254837484118 Eh :: |
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:: -> isotropic ES 0.006099233979 Eh :: |
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:: -> anisotropic ES 0.012203429022 Eh :: |
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:: -> anisotropic XC 0.047923330952 Eh :: |
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:: -> dispersion -0.114209004458 Eh :: |
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:: repulsion energy 1.894687748570 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000001 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.359353985460 Eh | |
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| GRADIENT NORM 0.040668450556 Eh/α | |
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| HOMO-LUMO GAP 0.364204225428 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:20.593 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.199 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.198 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.170 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.170 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.359353985460 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.359353985 Eh |
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Current gradient norm .... 0.040668451 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.784270667 |
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Lowest eigenvalues of augmented Hessian: |
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-0.021005669 0.007882585 0.009715434 0.012008652 0.012456306 |
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Length of the computed step .... 0.791077435 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.021006 |
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iter: 1 x= -0.035234 g= 37.656573 f(x)= 0.535804 |
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iter: 2 x= -0.052111 g= 12.888487 f(x)= 0.217516 |
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iter: 3 x= -0.067152 g= 5.185488 f(x)= 0.077996 |
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iter: 4 x= -0.074628 g= 2.768755 f(x)= 0.020697 |
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iter: 5 x= -0.075848 g= 2.116486 f(x)= 0.002584 |
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iter: 6 x= -0.075875 g= 2.030135 f(x)= 0.000053 |
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iter: 7 x= -0.075875 g= 2.028333 f(x)= 0.000000 |
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iter: 8 x= -0.075875 g= 2.028333 f(x)= 0.000000 |
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The output lambda is .... -0.075875 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0613718463 RMS(Int)= 0.3875728024 |
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Iter 1: RMS(Cart)= 0.0017894354 RMS(Int)= 0.0006685583 |
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Iter 2: RMS(Cart)= 0.0001007259 RMS(Int)= 0.0000355766 |
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Iter 3: RMS(Cart)= 0.0000072279 RMS(Int)= 0.0000031626 |
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Iter 4: RMS(Cart)= 0.0000005182 RMS(Int)= 0.0000002214 |
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Iter 5: RMS(Cart)= 0.0000000393 RMS(Int)= 0.0000000180 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0086335922 0.0000050000 NO |
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RMS gradient 0.0011685638 0.0001000000 NO |
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MAX gradient 0.0078428302 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0872189286 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0029 Max(Angles) 1.48 |
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Max(Dihed) 5.00 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3401 0.000055 -0.0006 1.3395 |
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2. B(C 2,C 1) 1.5150 0.000163 -0.0009 1.5141 |
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3. B(C 3,C 2) 1.5345 0.000289 -0.0019 1.5326 |
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4. B(C 4,C 3) 1.5547 0.000440 -0.0022 1.5525 |
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5. B(C 5,C 4) 1.4988 -0.000274 0.0021 1.5009 |
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6. B(C 6,C 5) 1.3923 -0.000469 0.0011 1.3934 |
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7. B(C 7,C 6) 1.5168 0.000203 -0.0019 1.5149 |
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8. B(C 8,C 7) 1.5387 -0.000090 0.0004 1.5391 |
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9. B(C 9,C 8) 1.5222 -0.000196 0.0007 1.5229 |
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10. B(C 10,C 9) 1.5108 0.000017 0.0007 1.5115 |
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11. B(C 11,C 10) 1.4065 -0.000155 -0.0018 1.4047 |
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12. B(C 12,C 11) 1.5031 0.000125 -0.0002 1.5030 |
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13. B(C 13,C 12) 1.5276 -0.000009 -0.0003 1.5274 |
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14. B(C 14,C 13) 1.5021 0.000036 -0.0002 1.5020 |
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15. B(C 15,C 14) 1.3818 -0.000075 0.0002 1.3820 |
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16. B(C 16,C 15) 1.3835 0.000066 -0.0003 1.3832 |
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17. B(C 17,C 16) 1.3816 -0.000047 0.0002 1.3818 |
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18. B(C 18,C 17) 1.5018 -0.000012 0.0001 1.5018 |
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19. B(C 19,C 18) 1.5312 0.000032 -0.0002 1.5310 |
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20. B(C 20,C 19) 1.5028 0.000030 0.0000 1.5029 |
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21. B(C 21,C 20) 1.3632 -0.000027 0.0000 1.3632 |
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22. B(C 22,C 21) 1.4155 0.000165 -0.0005 1.4150 |
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23. B(C 23,C 22) 1.3924 0.000030 -0.0001 1.3923 |
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24. B(C 24,C 23) 1.3962 0.000125 -0.0005 1.3957 |
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25. B(C 25,C 24) 1.4189 0.000097 -0.0003 1.4186 |
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26. B(C 26,C 25) 1.3671 0.000043 -0.0005 1.3666 |
|
27. B(C 27,C 26) 1.4107 0.000055 -0.0000 1.4107 |
|
28. B(C 27,C 0) 1.4616 0.000112 -0.0006 1.4610 |
|
29. B(C 28,C 27) 1.3806 -0.000181 0.0005 1.3811 |
|
30. B(C 29,C 28) 1.4017 0.000104 0.0000 1.4017 |
|
31. B(C 29,C 24) 1.4230 -0.000199 0.0005 1.4235 |
|
32. B(C 30,C 29) 1.4173 -0.000130 0.0004 1.4177 |
|
33. B(C 31,C 30) 1.4410 0.000184 -0.0004 1.4406 |
|
34. B(C 32,C 31) 1.3726 -0.000333 0.0017 1.3744 |
|
35. B(C 32,C 5) 1.4532 -0.000224 -0.0029 1.4503 |
|
36. B(C 33,C 32) 1.4680 -0.000520 0.0019 1.4699 |
|
37. B(C 33,C 28) 1.4834 -0.000344 0.0017 1.4851 |
|
38. B(C 33,C 2) 1.5536 0.000225 -0.0012 1.5525 |
|
39. B(C 34,C 31) 1.4707 -0.000269 0.0012 1.4719 |
|
40. B(C 35,C 34) 1.4205 -0.000269 0.0002 1.4207 |
|
41. B(C 35,C 10) 1.4039 0.000571 -0.0028 1.4011 |
|
42. B(C 35,C 6) 1.4643 0.000286 -0.0023 1.4620 |
|
43. B(C 36,C 34) 1.4045 0.000097 -0.0009 1.4036 |
|
44. B(C 37,C 36) 1.4212 -0.000018 0.0000 1.4212 |
|
45. B(C 37,C 11) 1.3989 0.000171 -0.0001 1.3988 |
|
46. B(C 38,C 37) 1.4437 -0.000296 0.0005 1.4443 |
|
47. B(C 38,C 14) 1.4011 0.000076 -0.0002 1.4009 |
|
48. B(C 39,C 38) 1.4155 0.000074 -0.0002 1.4153 |
|
49. B(C 39,C 17) 1.4021 0.000071 -0.0003 1.4018 |
|
50. B(C 40,C 39) 1.4408 -0.000071 0.0004 1.4412 |
|
51. B(C 40,C 20) 1.4224 0.000152 -0.0003 1.4221 |
|
52. B(C 41,C 40) 1.3962 -0.000098 0.0001 1.3963 |
|
53. B(C 41,C 36) 1.4336 -0.000236 0.0006 1.4342 |
|
54. B(C 42,C 41) 1.4276 0.000138 -0.0003 1.4273 |
|
55. B(C 42,C 30) 1.3972 -0.000170 0.0008 1.3980 |
|
56. B(C 42,C 22) 1.4259 -0.000107 0.0001 1.4260 |
|
57. B(H 43,C 0) 1.0809 0.000025 -0.0001 1.0808 |
|
58. B(H 44,C 1) 1.0801 0.000034 -0.0001 1.0800 |
|
59. B(H 45,C 2) 1.1015 -0.000034 0.0001 1.1016 |
|
60. B(H 46,C 3) 1.0912 -0.000021 0.0002 1.0914 |
|
61. B(H 47,C 3) 1.0921 -0.000029 0.0001 1.0922 |
|
62. B(H 48,C 4) 1.1022 0.000253 -0.0013 1.1008 |
|
63. B(H 49,C 4) 1.0879 -0.000056 0.0000 1.0880 |
|
64. B(H 50,C 7) 1.0921 0.000021 -0.0001 1.0920 |
|
65. B(H 51,C 7) 1.0949 0.000086 -0.0004 1.0945 |
|
66. B(H 52,C 8) 1.0920 -0.000002 0.0000 1.0920 |
|
67. B(H 53,C 8) 1.0920 -0.000050 0.0002 1.0922 |
|
68. B(H 54,C 9) 1.0983 -0.000051 0.0003 1.0985 |
|
69. B(H 55,C 9) 1.0899 0.000008 -0.0001 1.0898 |
|
70. B(H 56,C 12) 1.0967 -0.000012 0.0001 1.0968 |
|
71. B(H 57,C 12) 1.0906 0.000050 -0.0004 1.0903 |
|
72. B(H 58,C 13) 1.0951 -0.000009 -0.0000 1.0951 |
|
73. B(H 59,C 13) 1.0938 0.000001 0.0001 1.0938 |
|
74. B(H 60,C 15) 1.0811 0.000015 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0955 0.000024 -0.0001 1.0954 |
|
77. B(H 63,C 18) 1.0932 -0.000015 0.0001 1.0933 |
|
78. B(H 64,C 19) 1.0927 -0.000015 0.0001 1.0928 |
|
79. B(H 65,C 19) 1.0955 0.000022 -0.0001 1.0954 |
|
80. B(H 66,C 21) 1.0818 -0.000001 0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0812 -0.000014 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0809 -0.000007 -0.0000 1.0809 |
|
83. B(H 69,C 26) 1.0810 0.000007 -0.0001 1.0809 |
|
84. B(H 70,C 33) 1.1025 0.000061 -0.0004 1.1021 |
|
85. A(C 1,C 0,C 27) 120.60 0.000195 -0.15 120.45 |
|
86. A(C 27,C 0,H 43) 118.22 0.000027 0.01 118.23 |
|
87. A(C 1,C 0,H 43) 120.73 -0.000246 0.16 120.89 |
|
88. A(C 0,C 1,C 2) 120.00 0.000265 -0.18 119.82 |
|
89. A(C 0,C 1,H 44) 121.02 -0.000246 0.17 121.19 |
|
90. A(C 2,C 1,H 44) 118.37 -0.000030 0.03 118.40 |
|
91. A(C 33,C 2,H 45) 112.01 0.000805 -0.56 111.45 |
|
92. A(C 3,C 2,C 33) 108.93 -0.000364 0.22 109.15 |
|
93. A(C 1,C 2,H 45) 105.53 -0.000411 0.23 105.76 |
|
94. A(C 1,C 2,C 33) 102.59 -0.000524 0.37 102.96 |
|
95. A(C 1,C 2,C 3) 120.39 0.000734 -0.40 119.99 |
|
96. A(C 3,C 2,H 45) 107.37 -0.000149 0.06 107.44 |
|
97. A(C 2,C 3,C 4) 107.67 -0.000091 0.02 107.70 |
|
98. A(C 4,C 3,H 46) 108.49 -0.000530 0.34 108.83 |
|
99. A(C 2,C 3,H 47) 107.97 -0.000307 0.21 108.18 |
|
100. A(C 4,C 3,H 47) 111.85 0.000608 -0.37 111.48 |
|
101. A(C 2,C 3,H 46) 112.45 0.000308 -0.19 112.26 |
|
102. A(H 46,C 3,H 47) 108.46 0.000036 -0.03 108.43 |
|
103. A(C 3,C 4,H 48) 104.06 -0.001346 0.91 104.96 |
|
104. A(C 3,C 4,H 49) 115.60 0.000793 -0.69 114.91 |
|
105. A(C 5,C 4,H 48) 106.80 -0.001392 0.88 107.67 |
|
106. A(C 3,C 4,C 5) 105.06 0.000185 -0.13 104.93 |
|
107. A(H 48,C 4,H 49) 104.13 -0.001801 1.11 105.23 |
|
108. A(C 5,C 4,H 49) 119.81 0.002721 -1.48 118.33 |
|
109. A(C 4,C 5,C 6) 132.96 0.002179 -1.47 131.48 |
|
110. A(C 4,C 5,C 32) 104.78 -0.001250 0.82 105.60 |
|
111. A(C 6,C 5,C 32) 112.59 -0.001327 0.85 113.44 |
|
112. A(C 7,C 6,C 35) 109.19 -0.000310 0.25 109.44 |
|
113. A(C 5,C 6,C 35) 113.54 0.000326 -0.09 113.45 |
|
114. A(C 5,C 6,C 7) 122.01 -0.001569 0.92 122.93 |
|
115. A(C 6,C 7,H 51) 114.34 -0.000583 0.32 114.66 |
|
116. A(C 8,C 7,H 50) 109.78 0.000031 -0.01 109.77 |
|
117. A(C 6,C 7,H 50) 110.31 0.000185 -0.07 110.23 |
|
118. A(C 6,C 7,C 8) 102.76 0.001009 -0.63 102.13 |
|
119. A(H 50,C 7,H 51) 107.83 -0.000334 0.19 108.02 |
|
120. A(C 8,C 7,H 51) 111.76 -0.000244 0.15 111.91 |
|
121. A(C 7,C 8,C 9) 109.55 -0.000443 0.28 109.83 |
|
122. A(C 9,C 8,H 52) 109.73 0.000268 -0.16 109.58 |
|
123. A(C 7,C 8,H 52) 111.53 -0.000391 0.20 111.73 |
|
124. A(C 9,C 8,H 53) 110.05 0.000029 -0.01 110.04 |
|
125. A(H 52,C 8,H 53) 108.38 0.000129 -0.09 108.29 |
|
126. A(C 7,C 8,H 53) 107.56 0.000417 -0.22 107.33 |
|
127. A(C 8,C 9,H 55) 112.18 0.000544 -0.38 111.79 |
|
128. A(C 10,C 9,H 55) 115.29 -0.000382 0.16 115.45 |
|
129. A(C 8,C 9,C 10) 112.55 -0.000313 0.30 112.85 |
|
130. A(C 10,C 9,H 54) 101.77 0.000062 -0.03 101.74 |
|
131. A(C 8,C 9,H 54) 106.68 0.000049 -0.03 106.65 |
|
132. A(H 54,C 9,H 55) 107.32 0.000041 -0.03 107.29 |
|
133. A(C 11,C 10,C 35) 115.33 -0.001149 0.67 116.00 |
|
134. A(C 9,C 10,C 35) 115.45 -0.000555 0.36 115.82 |
|
135. A(C 9,C 10,C 11) 122.81 -0.000006 0.15 122.96 |
|
136. A(C 10,C 11,C 37) 119.82 0.000032 0.13 119.95 |
|
137. A(C 12,C 11,C 37) 121.56 -0.000059 -0.03 121.53 |
|
138. A(C 10,C 11,C 12) 118.07 -0.000451 0.26 118.33 |
|
139. A(H 56,C 12,H 57) 106.06 -0.000202 0.13 106.19 |
|
140. A(C 13,C 12,H 57) 109.78 0.000124 -0.09 109.69 |
|
141. A(C 11,C 12,C 13) 116.31 0.000140 -0.06 116.25 |
|
142. A(C 11,C 12,H 57) 108.78 -0.000505 0.28 109.05 |
|
143. A(C 13,C 12,H 56) 108.91 0.000094 -0.05 108.85 |
|
144. A(C 11,C 12,H 56) 106.49 0.000326 -0.20 106.29 |
|
145. A(C 12,C 13,C 14) 115.26 0.000031 -0.03 115.23 |
|
146. A(H 58,C 13,H 59) 106.44 -0.000017 0.00 106.45 |
|
147. A(C 12,C 13,H 59) 109.10 0.000230 -0.10 109.00 |
|
148. A(C 14,C 13,H 59) 107.63 -0.000027 0.02 107.64 |
|
149. A(C 14,C 13,H 58) 108.04 -0.000046 0.02 108.06 |
|
150. A(C 12,C 13,H 58) 109.99 -0.000174 0.09 110.08 |
|
151. A(C 13,C 14,C 15) 117.43 0.000043 -0.01 117.42 |
|
152. A(C 15,C 14,C 38) 119.69 -0.000059 0.03 119.72 |
|
153. A(C 13,C 14,C 38) 122.81 -0.000004 -0.01 122.80 |
|
154. A(C 14,C 15,C 16) 120.87 0.000071 -0.02 120.85 |
|
155. A(C 16,C 15,H 60) 119.76 -0.000051 0.02 119.78 |
|
156. A(C 14,C 15,H 60) 119.37 -0.000018 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.81 -0.000006 0.01 119.82 |
|
158. A(C 17,C 16,H 61) 119.51 -0.000001 -0.00 119.51 |
|
159. A(C 15,C 16,C 17) 120.67 0.000007 -0.01 120.67 |
|
160. A(C 18,C 17,C 39) 122.91 -0.000087 0.06 122.97 |
|
161. A(C 16,C 17,C 39) 119.55 -0.000048 0.01 119.56 |
|
162. A(C 16,C 17,C 18) 117.51 0.000134 -0.07 117.44 |
|
163. A(C 19,C 18,H 62) 108.64 -0.000112 0.07 108.71 |
|
164. A(C 19,C 18,H 63) 110.27 0.000087 -0.06 110.21 |
|
165. A(H 62,C 18,H 63) 106.16 -0.000054 0.03 106.20 |
|
166. A(C 17,C 18,H 63) 108.53 0.000083 -0.06 108.46 |
|
167. A(C 17,C 18,H 62) 106.45 -0.000073 0.05 106.50 |
|
168. A(C 17,C 18,C 19) 116.27 0.000052 -0.02 116.25 |
|
169. A(C 20,C 19,H 65) 106.57 -0.000052 0.02 106.59 |
|
170. A(C 20,C 19,H 64) 108.35 0.000069 -0.06 108.29 |
|
171. A(C 18,C 19,C 20) 116.35 0.000021 -0.00 116.34 |
|
172. A(C 18,C 19,H 64) 110.16 0.000138 -0.08 110.09 |
|
173. A(H 64,C 19,H 65) 106.23 -0.000048 0.03 106.26 |
|
174. A(C 18,C 19,H 65) 108.66 -0.000144 0.10 108.76 |
|
175. A(C 19,C 20,C 21) 117.77 0.000127 -0.04 117.72 |
|
176. A(C 21,C 20,C 40) 120.36 0.000081 -0.06 120.31 |
|
177. A(C 19,C 20,C 40) 121.81 -0.000201 0.10 121.91 |
|
178. A(C 20,C 21,C 22) 122.29 -0.000014 0.01 122.30 |
|
179. A(C 22,C 21,H 66) 117.98 -0.000006 -0.02 117.96 |
|
180. A(C 20,C 21,H 66) 119.69 0.000033 0.00 119.69 |
|
181. A(C 21,C 22,C 23) 121.71 0.000166 -0.10 121.61 |
|
182. A(C 23,C 22,C 42) 120.49 -0.000016 -0.00 120.48 |
|
183. A(C 21,C 22,C 42) 117.75 -0.000139 0.09 117.84 |
|
184. A(C 22,C 23,C 24) 121.40 -0.000053 -0.00 121.40 |
|
185. A(C 24,C 23,H 67) 119.44 0.000079 -0.02 119.41 |
|
186. A(C 22,C 23,H 67) 119.05 0.000001 0.00 119.05 |
|
187. A(C 23,C 24,C 29) 118.29 -0.000039 0.05 118.34 |
|
188. A(C 23,C 24,C 25) 123.49 0.000171 -0.15 123.34 |
|
189. A(C 25,C 24,C 29) 118.17 -0.000119 0.09 118.26 |
|
190. A(C 24,C 25,C 26) 121.91 0.000142 -0.10 121.82 |
|
191. A(C 26,C 25,H 68) 119.98 -0.000044 0.07 120.05 |
|
192. A(C 24,C 25,H 68) 117.96 -0.000096 0.02 117.99 |
|
193. A(C 25,C 26,C 27) 120.18 -0.000040 0.00 120.19 |
|
194. A(C 27,C 26,H 69) 119.48 0.000129 -0.07 119.40 |
|
195. A(C 25,C 26,H 69) 120.33 -0.000093 0.07 120.40 |
|
196. A(C 26,C 27,C 28) 118.10 -0.000139 0.13 118.22 |
|
197. A(C 0,C 27,C 28) 116.24 -0.000391 0.26 116.51 |
|
198. A(C 0,C 27,C 26) 124.88 0.000498 -0.36 124.52 |
|
199. A(C 29,C 28,C 33) 120.96 -0.000030 0.03 120.98 |
|
200. A(C 27,C 28,C 33) 115.71 -0.000124 0.11 115.82 |
|
201. A(C 27,C 28,C 29) 123.15 0.000217 -0.17 122.98 |
|
202. A(C 28,C 29,C 30) 121.05 -0.000016 -0.01 121.04 |
|
203. A(C 24,C 29,C 30) 120.81 0.000075 -0.04 120.78 |
|
204. A(C 24,C 29,C 28) 117.96 -0.000004 0.01 117.97 |
|
205. A(C 31,C 30,C 42) 120.13 0.000102 -0.01 120.13 |
|
206. A(C 29,C 30,C 42) 119.93 0.000010 -0.03 119.91 |
|
207. A(C 29,C 30,C 31) 119.91 -0.000079 0.02 119.92 |
|
208. A(C 32,C 31,C 34) 122.28 -0.000006 0.07 122.35 |
|
209. A(C 30,C 31,C 34) 119.11 0.000099 -0.14 118.98 |
|
210. A(C 30,C 31,C 32) 118.52 -0.000168 0.13 118.65 |
|
211. A(C 31,C 32,C 33) 123.84 0.000263 -0.15 123.68 |
|
212. A(C 5,C 32,C 33) 120.70 0.000007 0.05 120.75 |
|
213. A(C 5,C 32,C 31) 108.07 0.000237 -0.17 107.90 |
|
214. A(C 28,C 33,C 32) 113.79 -0.000059 0.06 113.85 |
|
215. A(C 2,C 33,C 32) 113.01 0.000455 -0.28 112.73 |
|
216. A(C 2,C 33,C 28) 106.27 0.000484 -0.34 105.92 |
|
217. A(C 32,C 33,H 70) 108.91 -0.000399 0.23 109.14 |
|
218. A(C 28,C 33,H 70) 109.98 0.000005 0.01 109.99 |
|
219. A(C 2,C 33,H 70) 104.46 -0.000513 0.32 104.77 |
|
220. A(C 35,C 34,C 36) 118.49 0.000148 -0.05 118.44 |
|
221. A(C 31,C 34,C 36) 119.24 -0.000249 0.17 119.41 |
|
222. A(C 31,C 34,C 35) 120.98 -0.000211 0.07 121.05 |
|
223. A(C 10,C 35,C 34) 119.59 -0.000308 0.26 119.85 |
|
224. A(C 6,C 35,C 34) 110.57 -0.000456 0.19 110.75 |
|
225. A(C 6,C 35,C 10) 122.44 -0.000333 0.24 122.68 |
|
226. A(C 37,C 36,C 41) 120.13 -0.000019 -0.00 120.12 |
|
227. A(C 34,C 36,C 41) 120.66 0.000227 -0.07 120.59 |
|
228. A(C 34,C 36,C 37) 119.11 -0.000258 0.11 119.23 |
|
229. A(C 36,C 37,C 38) 119.29 0.000061 -0.01 119.28 |
|
230. A(C 11,C 37,C 38) 120.40 0.000113 -0.05 120.35 |
|
231. A(C 11,C 37,C 36) 119.48 -0.000275 0.12 119.60 |
|
232. A(C 37,C 38,C 39) 119.74 -0.000078 0.04 119.78 |
|
233. A(C 14,C 38,C 39) 119.31 -0.000011 -0.02 119.30 |
|
234. A(C 14,C 38,C 37) 120.69 0.000054 -0.00 120.69 |
|
235. A(C 38,C 39,C 40) 120.02 0.000028 -0.03 119.98 |
|
236. A(C 17,C 39,C 40) 120.09 -0.000056 0.03 120.12 |
|
237. A(C 17,C 39,C 38) 119.67 0.000013 0.01 119.68 |
|
238. A(C 39,C 40,C 41) 120.01 -0.000069 0.04 120.04 |
|
239. A(C 20,C 40,C 41) 119.42 -0.000079 0.04 119.46 |
|
240. A(C 20,C 40,C 39) 120.41 0.000132 -0.06 120.35 |
|
241. A(C 40,C 41,C 42) 120.03 -0.000051 0.05 120.09 |
|
242. A(C 36,C 41,C 42) 119.73 0.000016 -0.05 119.67 |
|
243. A(C 36,C 41,C 40) 120.24 0.000036 -0.00 120.24 |
|
244. A(C 30,C 42,C 41) 120.99 -0.000201 0.10 121.09 |
|
245. A(C 22,C 42,C 41) 119.96 0.000155 -0.11 119.85 |
|
246. A(C 22,C 42,C 30) 119.05 0.000042 0.01 119.06 |
|
247. D(C 2,C 1,C 0,C 27) 6.06 0.001127 -0.64 5.41 |
|
248. D(H 44,C 1,C 0,C 27) -164.84 0.001217 -0.82 -165.66 |
|
249. D(H 44,C 1,C 0,H 43) 7.39 0.001013 -0.67 6.73 |
|
250. D(C 2,C 1,C 0,H 43) 178.29 0.000923 -0.50 177.80 |
|
251. D(C 3,C 2,C 1,H 44) -30.55 -0.001798 1.26 -29.28 |
|
252. D(C 33,C 2,C 1,C 0) 37.23 -0.001234 0.73 37.95 |
|
253. D(C 33,C 2,C 1,H 44) -151.64 -0.001342 0.91 -150.73 |
|
254. D(H 45,C 2,C 1,H 44) 90.94 -0.001849 1.28 92.21 |
|
255. D(H 45,C 2,C 1,C 0) -80.20 -0.001741 1.09 -79.11 |
|
256. D(C 3,C 2,C 1,C 0) 158.31 -0.001690 1.08 159.39 |
|
257. D(H 46,C 3,C 2,C 33) -176.54 0.001835 -1.05 -177.59 |
|
258. D(C 4,C 3,C 2,C 33) -57.09 0.001305 -0.73 -57.82 |
|
259. D(C 4,C 3,C 2,C 1) -175.01 0.001809 -1.14 -176.15 |
|
260. D(H 47,C 3,C 2,C 33) 63.84 0.001806 -1.04 62.80 |
|
261. D(H 46,C 3,C 2,C 1) 65.54 0.002339 -1.47 64.07 |
|
262. D(H 47,C 3,C 2,H 45) -174.66 0.002477 -1.54 -176.20 |
|
263. D(C 4,C 3,C 2,H 45) 64.41 0.001976 -1.23 63.18 |
|
264. D(H 47,C 3,C 2,C 1) -54.08 0.002310 -1.45 -55.53 |
|
265. D(H 46,C 3,C 2,H 45) -55.04 0.002506 -1.55 -56.59 |
|
266. D(H 48,C 4,C 3,C 2) -38.27 0.002522 -1.70 -39.96 |
|
267. D(C 5,C 4,C 3,C 2) 73.81 0.000529 -0.44 73.37 |
|
268. D(H 48,C 4,C 3,H 47) -156.73 0.002602 -1.76 -158.49 |
|
269. D(H 49,C 4,C 3,C 2) -151.78 0.005168 -3.23 -155.01 |
|
270. D(H 49,C 4,C 3,H 46) -29.84 0.005176 -3.25 -33.09 |
|
271. D(H 49,C 4,C 3,H 47) 89.76 0.005248 -3.30 86.46 |
|
272. D(C 5,C 4,C 3,H 46) -164.25 0.000538 -0.46 -164.70 |
|
273. D(C 5,C 4,C 3,H 47) -44.65 0.000609 -0.51 -45.16 |
|
274. D(H 48,C 4,C 3,H 46) 83.68 0.002531 -1.71 81.96 |
|
275. D(C 6,C 5,C 4,H 48) -99.85 -0.001736 1.15 -98.70 |
|
276. D(C 6,C 5,C 4,H 49) 17.97 -0.003486 2.41 20.38 |
|
277. D(C 6,C 5,C 4,C 3) 150.03 0.000243 -0.14 149.89 |
|
278. D(C 32,C 5,C 4,H 48) 42.18 -0.003330 2.11 44.29 |
|
279. D(C 32,C 5,C 4,H 49) 160.01 -0.005080 3.37 163.37 |
|
280. D(C 32,C 5,C 4,C 3) -67.93 -0.001351 0.82 -67.12 |
|
281. D(C 35,C 6,C 5,C 4) 72.48 -0.002697 1.58 74.06 |
|
282. D(C 35,C 6,C 5,C 32) -67.41 -0.001163 0.66 -66.75 |
|
283. D(C 7,C 6,C 5,C 4) -153.49 -0.004698 2.92 -150.57 |
|
284. D(C 7,C 6,C 5,C 32) 66.62 -0.003164 2.00 68.63 |
|
285. D(H 51,C 7,C 6,C 35) 58.01 0.000983 -0.71 57.30 |
|
286. D(H 50,C 7,C 6,C 5) 43.98 0.001912 -1.41 42.57 |
|
287. D(C 8,C 7,C 6,C 35) -63.30 0.000923 -0.65 -63.94 |
|
288. D(C 8,C 7,C 6,C 5) 160.96 0.002565 -1.77 159.19 |
|
289. D(H 51,C 7,C 6,C 5) -77.73 0.002625 -1.83 -79.56 |
|
290. D(H 50,C 7,C 6,C 35) 179.72 0.000270 -0.29 179.43 |
|
291. D(H 53,C 8,C 7,H 51) -173.02 -0.000221 0.17 -172.85 |
|
292. D(H 53,C 8,C 7,H 50) 67.39 0.000332 -0.16 67.23 |
|
293. D(H 52,C 8,C 7,H 51) 68.27 -0.000413 0.29 68.57 |
|
294. D(H 52,C 8,C 7,C 6) -168.68 -0.000613 0.37 -168.31 |
|
295. D(H 52,C 8,C 7,H 50) -51.32 0.000140 -0.03 -51.35 |
|
296. D(C 9,C 8,C 7,H 51) -53.41 -0.000191 0.17 -53.24 |
|
297. D(H 53,C 8,C 7,C 6) -49.97 -0.000421 0.24 -49.73 |
|
298. D(C 9,C 8,C 7,H 50) -173.01 0.000363 -0.16 -173.16 |
|
299. D(C 9,C 8,C 7,C 6) 69.64 -0.000390 0.24 69.88 |
|
300. D(H 55,C 9,C 8,H 53) -67.11 -0.001334 1.01 -66.10 |
|
301. D(H 55,C 9,C 8,C 7) 174.83 -0.001594 1.12 175.95 |
|
302. D(H 55,C 9,C 8,H 52) 52.07 -0.000991 0.80 52.87 |
|
303. D(H 54,C 9,C 8,H 52) -65.17 -0.001369 1.06 -64.11 |
|
304. D(H 54,C 9,C 8,H 53) 175.65 -0.001712 1.27 176.92 |
|
305. D(C 10,C 9,C 8,H 53) 64.86 -0.001663 1.17 66.03 |
|
306. D(H 54,C 9,C 8,C 7) 57.59 -0.001972 1.39 58.98 |
|
307. D(C 10,C 9,C 8,H 52) -175.96 -0.001320 0.96 -175.00 |
|
308. D(C 10,C 9,C 8,C 7) -53.20 -0.001923 1.28 -51.92 |
|
309. D(C 11,C 10,C 9,C 8) -179.80 0.000317 -0.31 -180.11 |
|
310. D(C 11,C 10,C 9,H 54) 66.37 0.000354 -0.39 65.98 |
|
311. D(C 35,C 10,C 9,H 55) 160.08 0.004430 -2.93 157.15 |
|
312. D(C 35,C 10,C 9,C 8) 29.68 0.004305 -2.83 26.84 |
|
313. D(C 11,C 10,C 9,H 55) -49.40 0.000442 -0.40 -49.80 |
|
314. D(C 35,C 10,C 9,H 54) -84.15 0.004343 -2.92 -87.07 |
|
315. D(C 37,C 11,C 10,C 35) 29.42 0.004018 -2.55 26.88 |
|
316. D(C 37,C 11,C 10,C 9) -121.13 0.007843 -5.00 -126.13 |
|
317. D(C 12,C 11,C 10,C 35) -158.95 0.000392 -0.29 -159.24 |
|
318. D(C 12,C 11,C 10,C 9) 50.50 0.004217 -2.74 47.75 |
|
319. D(H 57,C 12,C 11,C 37) 144.77 -0.001126 0.69 145.46 |
|
320. D(H 57,C 12,C 11,C 10) -26.71 0.002559 -1.63 -28.34 |
|
321. D(H 56,C 12,C 11,C 37) -101.32 -0.001436 0.87 -100.44 |
|
322. D(H 56,C 12,C 11,C 10) 87.21 0.002249 -1.45 85.76 |
|
323. D(C 13,C 12,C 11,C 37) 20.24 -0.000976 0.61 20.85 |
|
324. D(C 13,C 12,C 11,C 10) -151.23 0.002709 -1.71 -152.94 |
|
325. D(H 59,C 13,C 12,H 56) -19.04 0.001183 -0.79 -19.83 |
|
326. D(H 58,C 13,C 12,H 57) -19.72 0.001048 -0.71 -20.43 |
|
327. D(H 58,C 13,C 12,H 56) -135.44 0.001169 -0.79 -136.23 |
|
328. D(H 58,C 13,C 12,C 11) 104.29 0.000575 -0.44 103.85 |
|
329. D(H 59,C 13,C 12,C 11) -139.31 0.000589 -0.44 -139.75 |
|
330. D(C 14,C 13,C 12,H 57) -142.14 0.001224 -0.78 -142.92 |
|
331. D(C 14,C 13,C 12,H 56) 102.14 0.001345 -0.86 101.28 |
|
332. D(H 59,C 13,C 12,H 57) 96.68 0.001062 -0.71 95.97 |
|
333. D(C 14,C 13,C 12,C 11) -18.13 0.000751 -0.52 -18.65 |
|
334. D(C 38,C 14,C 13,H 58) -114.89 0.000109 0.03 -114.86 |
|
335. D(C 38,C 14,C 13,H 59) 130.53 0.000165 0.01 130.55 |
|
336. D(C 15,C 14,C 13,H 58) 62.06 -0.000341 0.27 62.34 |
|
337. D(C 15,C 14,C 13,H 59) -52.51 -0.000285 0.25 -52.26 |
|
338. D(C 38,C 14,C 13,C 12) 8.56 -0.000133 0.14 8.71 |
|
339. D(C 15,C 14,C 13,C 12) -174.48 -0.000583 0.39 -174.10 |
|
340. D(H 60,C 15,C 14,C 38) 178.14 -0.000199 0.11 178.25 |
|
341. D(H 60,C 15,C 14,C 13) 1.08 0.000234 -0.12 0.96 |
|
342. D(C 16,C 15,C 14,C 38) -2.14 0.000031 -0.01 -2.15 |
|
343. D(C 16,C 15,C 14,C 13) -179.19 0.000465 -0.24 -179.43 |
|
344. D(H 61,C 16,C 15,C 14) -177.55 0.000047 -0.06 -177.61 |
|
345. D(C 17,C 16,C 15,H 60) -177.66 0.000435 -0.24 -177.89 |
|
346. D(C 17,C 16,C 15,C 14) 2.62 0.000204 -0.12 2.51 |
|
347. D(H 61,C 16,C 15,H 60) 2.17 0.000279 -0.18 1.99 |
|
348. D(C 39,C 17,C 16,H 61) -178.90 0.000026 -0.00 -178.90 |
|
349. D(C 39,C 17,C 16,C 15) 0.93 -0.000131 0.05 0.98 |
|
350. D(C 18,C 17,C 16,H 61) 3.15 0.000080 -0.07 3.08 |
|
351. D(C 18,C 17,C 16,C 15) -177.01 -0.000076 -0.02 -177.04 |
|
352. D(H 63,C 18,C 17,C 39) 134.43 0.000762 -0.52 133.90 |
|
353. D(H 62,C 18,C 17,C 39) -111.68 0.000702 -0.49 -112.17 |
|
354. D(H 62,C 18,C 17,C 16) 66.19 0.000646 -0.42 65.77 |
|
355. D(H 63,C 18,C 17,C 16) -47.70 0.000707 -0.45 -48.15 |
|
356. D(C 19,C 18,C 17,C 39) 9.48 0.000536 -0.37 9.11 |
|
357. D(C 19,C 18,C 17,C 16) -172.65 0.000481 -0.30 -172.95 |
|
358. D(H 65,C 19,C 18,H 63) 119.12 -0.000237 0.17 119.28 |
|
359. D(H 65,C 19,C 18,C 17) -116.83 -0.000010 0.02 -116.81 |
|
360. D(H 64,C 19,C 18,H 63) 3.12 -0.000174 0.12 3.24 |
|
361. D(H 64,C 19,C 18,H 62) -112.84 -0.000093 0.07 -112.77 |
|
362. D(H 64,C 19,C 18,C 17) 127.18 0.000053 -0.03 127.14 |
|
363. D(C 20,C 19,C 18,H 63) -120.67 -0.000401 0.27 -120.40 |
|
364. D(H 65,C 19,C 18,H 62) 3.16 -0.000156 0.12 3.28 |
|
365. D(C 20,C 19,C 18,H 62) 123.37 -0.000320 0.22 123.59 |
|
366. D(C 20,C 19,C 18,C 17) 3.38 -0.000174 0.12 3.50 |
|
367. D(C 40,C 20,C 19,H 65) 107.57 -0.000490 0.34 107.91 |
|
368. D(C 40,C 20,C 19,H 64) -138.48 -0.000538 0.35 -138.12 |
|
369. D(C 40,C 20,C 19,C 18) -13.75 -0.000279 0.20 -13.56 |
|
370. D(C 21,C 20,C 19,H 65) -69.75 -0.000652 0.40 -69.34 |
|
371. D(C 21,C 20,C 19,H 64) 44.21 -0.000700 0.42 44.62 |
|
372. D(C 21,C 20,C 19,C 18) 168.93 -0.000440 0.26 169.19 |
|
373. D(C 22,C 21,C 20,C 19) 175.19 0.000636 -0.35 174.84 |
|
374. D(H 66,C 21,C 20,C 40) -179.72 0.000130 -0.13 -179.85 |
|
375. D(H 66,C 21,C 20,C 19) -2.37 0.000281 -0.18 -2.55 |
|
376. D(C 22,C 21,C 20,C 40) -2.17 0.000485 -0.29 -2.46 |
|
377. D(C 42,C 22,C 21,H 66) 175.78 -0.000632 0.43 176.21 |
|
378. D(C 42,C 22,C 21,C 20) -1.81 -0.000981 0.59 -1.22 |
|
379. D(C 23,C 22,C 21,H 66) -1.63 -0.000895 0.58 -1.05 |
|
380. D(C 23,C 22,C 21,C 20) -179.23 -0.001244 0.74 -178.49 |
|
381. D(H 67,C 23,C 22,C 42) -177.29 0.000282 -0.21 -177.51 |
|
382. D(H 67,C 23,C 22,C 21) 0.06 0.000549 -0.37 -0.31 |
|
383. D(C 24,C 23,C 22,C 42) -1.19 0.000748 -0.45 -1.64 |
|
384. D(C 24,C 23,C 22,C 21) 176.16 0.001015 -0.61 175.55 |
|
385. D(C 29,C 24,C 23,H 67) 176.57 -0.000751 0.49 177.07 |
|
386. D(C 29,C 24,C 23,C 22) 0.48 -0.001216 0.74 1.22 |
|
387. D(C 25,C 24,C 23,H 67) -0.90 -0.001114 0.73 -0.16 |
|
388. D(C 25,C 24,C 23,C 22) -176.99 -0.001579 0.98 -176.01 |
|
389. D(H 68,C 25,C 24,C 29) 179.15 0.000647 -0.42 178.73 |
|
390. D(H 68,C 25,C 24,C 23) -3.37 0.001011 -0.66 -4.04 |
|
391. D(C 26,C 25,C 24,C 29) -5.20 0.000667 -0.42 -5.62 |
|
392. D(C 26,C 25,C 24,C 23) 172.27 0.001031 -0.66 171.61 |
|
393. D(H 69,C 26,C 25,H 68) -2.48 -0.000778 0.51 -1.97 |
|
394. D(H 69,C 26,C 25,C 24) -178.04 -0.000797 0.51 -177.53 |
|
395. D(C 27,C 26,C 25,H 68) 176.16 -0.000967 0.59 176.75 |
|
396. D(C 27,C 26,C 25,C 24) 0.60 -0.000985 0.59 1.19 |
|
397. D(C 28,C 27,C 26,H 69) -175.60 0.000186 -0.11 -175.72 |
|
398. D(C 28,C 27,C 26,C 25) 5.75 0.000376 -0.20 5.55 |
|
399. D(C 0,C 27,C 26,H 69) 14.88 0.000442 -0.31 14.57 |
|
400. D(C 0,C 27,C 26,C 25) -163.77 0.000633 -0.40 -164.16 |
|
401. D(C 28,C 27,C 0,H 43) 166.02 -0.000126 0.02 166.03 |
|
402. D(C 28,C 27,C 0,C 1) -21.56 -0.000346 0.17 -21.39 |
|
403. D(C 26,C 27,C 0,H 43) -24.29 -0.000356 0.21 -24.09 |
|
404. D(C 26,C 27,C 0,C 1) 148.13 -0.000577 0.36 148.49 |
|
405. D(C 33,C 28,C 27,C 26) 177.22 -0.000305 0.16 177.38 |
|
406. D(C 33,C 28,C 27,C 0) -12.36 -0.000448 0.28 -12.08 |
|
407. D(C 29,C 28,C 27,C 26) -7.68 0.000532 -0.37 -8.05 |
|
408. D(C 29,C 28,C 27,C 0) 162.74 0.000389 -0.25 162.48 |
|
409. D(C 30,C 29,C 28,C 33) 2.80 -0.000672 0.42 3.23 |
|
410. D(C 30,C 29,C 28,C 27) -172.05 -0.001548 0.98 -171.07 |
|
411. D(C 24,C 29,C 28,C 33) 177.93 0.000051 -0.03 177.90 |
|
412. D(C 24,C 29,C 28,C 27) 3.08 -0.000825 0.53 3.61 |
|
413. D(C 30,C 29,C 24,C 25) 178.51 0.000943 -0.58 177.92 |
|
414. D(C 30,C 29,C 24,C 23) 0.90 0.000593 -0.36 0.54 |
|
415. D(C 28,C 29,C 24,C 25) 3.36 0.000227 -0.13 3.23 |
|
416. D(C 28,C 29,C 24,C 23) -174.24 -0.000123 0.09 -174.15 |
|
417. D(C 42,C 30,C 29,C 28) 173.41 0.001244 -0.78 172.63 |
|
418. D(C 42,C 30,C 29,C 24) -1.58 0.000505 -0.32 -1.90 |
|
419. D(C 31,C 30,C 29,C 28) -4.76 0.000070 -0.06 -4.82 |
|
420. D(C 31,C 30,C 29,C 24) -179.75 -0.000669 0.40 -179.35 |
|
421. D(C 34,C 31,C 30,C 42) 1.09 0.000555 -0.32 0.77 |
|
422. D(C 34,C 31,C 30,C 29) 179.26 0.001729 -1.05 178.22 |
|
423. D(C 32,C 31,C 30,C 42) 177.91 -0.000921 0.62 178.53 |
|
424. D(C 32,C 31,C 30,C 29) -3.92 0.000253 -0.11 -4.03 |
|
425. D(C 33,C 32,C 31,C 34) -168.22 -0.001405 0.80 -167.42 |
|
426. D(C 33,C 32,C 31,C 30) 15.07 0.000117 -0.16 14.91 |
|
427. D(C 5,C 32,C 31,C 34) -18.29 -0.000465 0.32 -17.97 |
|
428. D(C 5,C 32,C 31,C 30) 165.00 0.001057 -0.64 164.36 |
|
429. D(C 33,C 32,C 5,C 6) -153.92 0.001802 -1.11 -155.03 |
|
430. D(C 33,C 32,C 5,C 4) 55.27 0.001501 -0.85 54.42 |
|
431. D(C 31,C 32,C 5,C 6) 55.03 0.000808 -0.56 54.48 |
|
432. D(C 31,C 32,C 5,C 4) -95.78 0.000508 -0.30 -96.08 |
|
433. D(H 70,C 33,C 32,C 5) 74.27 -0.001486 0.86 75.13 |
|
434. D(C 28,C 33,C 32,C 31) -16.30 -0.000689 0.50 -15.80 |
|
435. D(C 28,C 33,C 32,C 5) -162.65 -0.001819 1.13 -161.53 |
|
436. D(C 2,C 33,C 32,C 5) -41.34 -0.000866 0.50 -40.84 |
|
437. D(H 70,C 33,C 28,C 29) 129.43 0.000351 -0.22 129.21 |
|
438. D(H 70,C 33,C 28,C 27) -55.36 0.001181 -0.75 -56.10 |
|
439. D(C 32,C 33,C 28,C 29) 6.94 0.000909 -0.59 6.35 |
|
440. D(C 32,C 33,C 28,C 27) -177.84 0.001739 -1.12 -178.96 |
|
441. D(C 2,C 33,C 28,C 29) -118.06 0.000006 -0.01 -118.08 |
|
442. D(C 2,C 33,C 28,C 27) 57.15 0.000837 -0.54 56.61 |
|
443. D(H 70,C 33,C 2,H 45) 162.93 -0.000262 0.18 163.11 |
|
444. D(H 70,C 33,C 2,C 3) -78.44 -0.000190 0.08 -78.36 |
|
445. D(H 70,C 33,C 2,C 1) 50.21 0.000160 -0.05 50.16 |
|
446. D(C 32,C 33,C 2,H 45) -78.84 -0.000823 0.52 -78.32 |
|
447. D(C 32,C 33,C 2,C 3) 39.80 -0.000752 0.41 40.21 |
|
448. D(C 2,C 33,C 32,C 31) 105.02 0.000263 -0.13 104.89 |
|
449. D(C 32,C 33,C 2,C 1) 168.44 -0.000401 0.28 168.73 |
|
450. D(C 28,C 33,C 2,H 45) 46.65 -0.000244 0.17 46.81 |
|
451. D(C 28,C 33,C 2,C 3) 165.28 -0.000173 0.06 165.34 |
|
452. D(H 70,C 33,C 32,C 31) -139.37 -0.000357 0.24 -139.13 |
|
453. D(C 28,C 33,C 2,C 1) -66.07 0.000178 -0.07 -66.15 |
|
454. D(C 36,C 34,C 31,C 32) -174.90 0.001093 -0.68 -175.59 |
|
455. D(C 36,C 34,C 31,C 30) 1.79 -0.000446 0.29 2.08 |
|
456. D(C 35,C 34,C 31,C 32) -8.03 -0.000459 0.25 -7.78 |
|
457. D(C 35,C 34,C 31,C 30) 168.66 -0.001999 1.23 169.89 |
|
458. D(C 10,C 35,C 34,C 31) -150.91 0.002485 -1.51 -152.42 |
|
459. D(C 6,C 35,C 34,C 36) 166.75 -0.001194 0.74 167.49 |
|
460. D(C 6,C 35,C 34,C 31) -0.22 0.000398 -0.22 -0.44 |
|
461. D(C 34,C 35,C 10,C 11) -32.91 -0.003079 1.94 -30.97 |
|
462. D(C 34,C 35,C 10,C 9) 119.86 -0.006432 4.12 123.98 |
|
463. D(C 6,C 35,C 10,C 11) 179.98 -0.000700 0.50 180.49 |
|
464. D(C 6,C 35,C 10,C 9) -27.25 -0.004053 2.69 -24.56 |
|
465. D(C 34,C 35,C 6,C 7) -103.76 0.003199 -2.02 -105.78 |
|
466. D(C 34,C 35,C 6,C 5) 36.04 0.000826 -0.51 35.52 |
|
467. D(C 10,C 35,C 6,C 7) 45.95 0.001048 -0.68 45.27 |
|
468. D(C 10,C 35,C 34,C 36) 16.06 0.000894 -0.55 15.51 |
|
469. D(C 10,C 35,C 6,C 5) -174.25 -0.001324 0.83 -173.42 |
|
470. D(C 41,C 36,C 34,C 35) -171.40 0.001670 -1.05 -172.45 |
|
471. D(C 41,C 36,C 34,C 31) -4.20 0.000111 -0.12 -4.32 |
|
472. D(C 37,C 36,C 34,C 35) 5.02 0.000743 -0.45 4.57 |
|
473. D(C 37,C 36,C 34,C 31) 172.23 -0.000816 0.47 172.70 |
|
474. D(C 38,C 37,C 36,C 34) -178.03 0.000704 -0.48 -178.51 |
|
475. D(C 11,C 37,C 36,C 41) 168.03 -0.000828 0.50 168.53 |
|
476. D(C 11,C 37,C 36,C 34) -8.41 0.000084 -0.09 -8.50 |
|
477. D(C 38,C 37,C 11,C 12) -11.09 0.000495 -0.29 -11.37 |
|
478. D(C 38,C 37,C 11,C 10) 160.24 -0.003293 2.08 162.32 |
|
479. D(C 36,C 37,C 11,C 12) 179.41 0.001128 -0.68 178.73 |
|
480. D(C 38,C 37,C 36,C 41) -1.59 -0.000208 0.11 -1.48 |
|
481. D(C 36,C 37,C 11,C 10) -9.26 -0.002660 1.68 -7.58 |
|
482. D(C 39,C 38,C 37,C 36) -4.61 -0.000047 0.05 -4.56 |
|
483. D(C 39,C 38,C 37,C 11) -174.13 0.000620 -0.36 -174.50 |
|
484. D(C 14,C 38,C 37,C 36) 169.60 -0.000455 0.28 169.88 |
|
485. D(C 14,C 38,C 37,C 11) 0.07 0.000212 -0.13 -0.06 |
|
486. D(C 39,C 38,C 14,C 15) -1.82 -0.000327 0.18 -1.63 |
|
487. D(C 39,C 38,C 14,C 13) 175.07 -0.000784 0.43 175.50 |
|
488. D(C 37,C 38,C 14,C 15) -176.04 0.000082 -0.05 -176.10 |
|
489. D(C 37,C 38,C 14,C 13) 0.84 -0.000374 0.19 1.04 |
|
490. D(C 40,C 39,C 38,C 14) -169.26 0.000574 -0.34 -169.60 |
|
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000001 -0.02 179.57 |
|
492. D(C 17,C 39,C 38,C 14) 5.30 0.000397 -0.25 5.05 |
|
493. D(C 40,C 39,C 17,C 18) -12.47 -0.000392 0.28 -12.19 |
|
494. D(C 40,C 39,C 17,C 16) 169.69 -0.000340 0.22 169.91 |
|
495. D(C 38,C 39,C 17,C 18) 172.97 -0.000220 0.20 173.17 |
|
496. D(C 40,C 39,C 38,C 37) 5.02 0.000176 -0.11 4.91 |
|
497. D(C 38,C 39,C 17,C 16) -4.86 -0.000167 0.13 -4.74 |
|
498. D(C 41,C 40,C 20,C 21) 4.32 0.000378 -0.23 4.09 |
|
499. D(C 41,C 40,C 20,C 19) -172.93 0.000212 -0.16 -173.10 |
|
500. D(C 39,C 40,C 20,C 21) -171.10 0.000622 -0.38 -171.48 |
|
501. D(C 39,C 40,C 20,C 19) 11.65 0.000456 -0.31 11.34 |
|
502. D(C 41,C 40,C 39,C 38) 0.85 -0.000049 0.01 0.86 |
|
503. D(C 41,C 40,C 39,C 17) -173.69 0.000125 -0.08 -173.77 |
|
504. D(C 20,C 40,C 39,C 38) 176.24 -0.000295 0.16 176.40 |
|
505. D(C 20,C 40,C 39,C 17) 1.70 -0.000121 0.07 1.77 |
|
506. D(C 42,C 41,C 40,C 39) 173.02 -0.000931 0.57 173.59 |
|
507. D(C 42,C 41,C 40,C 20) -2.42 -0.000697 0.43 -1.99 |
|
508. D(C 36,C 41,C 40,C 39) -7.12 -0.000217 0.15 -6.97 |
|
509. D(C 36,C 41,C 40,C 20) 177.44 0.000017 0.01 177.46 |
|
510. D(C 42,C 41,C 36,C 37) -172.62 0.001064 -0.63 -173.26 |
|
511. D(C 42,C 41,C 36,C 34) 3.76 0.000119 -0.02 3.74 |
|
512. D(C 40,C 41,C 36,C 37) 7.51 0.000351 -0.22 7.29 |
|
513. D(C 40,C 41,C 36,C 34) -176.10 -0.000593 0.39 -175.71 |
|
514. D(C 30,C 42,C 41,C 36) -0.81 0.000003 -0.01 -0.82 |
|
515. D(C 22,C 42,C 41,C 40) -1.56 0.000181 -0.12 -1.68 |
|
516. D(C 22,C 42,C 41,C 36) 178.58 -0.000530 0.29 178.87 |
|
517. D(C 41,C 42,C 30,C 31) -1.58 -0.000339 0.18 -1.39 |
|
518. D(C 41,C 42,C 30,C 29) -179.74 -0.001512 0.91 -178.83 |
|
519. D(C 22,C 42,C 30,C 31) 179.03 0.000189 -0.12 178.92 |
|
520. D(C 22,C 42,C 30,C 29) 0.87 -0.000984 0.60 1.47 |
|
521. D(C 41,C 42,C 22,C 23) -178.90 0.000903 -0.53 -179.44 |
|
522. D(C 41,C 42,C 22,C 21) 3.65 0.000639 -0.38 3.27 |
|
523. D(C 30,C 42,C 22,C 23) 0.49 0.000379 -0.23 0.26 |
|
524. D(C 30,C 42,C 41,C 40) 179.06 0.000714 -0.43 178.63 |
|
525. D(C 30,C 42,C 22,C 21) -176.96 0.000114 -0.07 -177.03 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 16 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.938687 -2.564948 4.207854 |
|
C 5.801595 -1.432040 3.506418 |
|
C 7.019465 -0.589524 3.191039 |
|
C 6.978007 0.413181 2.032752 |
|
C 8.391107 1.042887 1.902131 |
|
C 9.241733 -0.038876 1.302928 |
|
C 10.358731 0.018765 0.471907 |
|
C 10.698775 -1.068570 -0.526733 |
|
C 11.620006 -0.326531 -1.511570 |
|
C 12.948084 -0.010164 -0.837021 |
|
C 12.778011 0.694656 0.489054 |
|
C 13.862952 1.083249 1.292151 |
|
C 15.005644 1.812051 0.642502 |
|
C 16.370857 1.660399 1.310369 |
|
C 16.337568 1.185852 2.735001 |
|
C 17.535798 1.152040 3.422775 |
|
C 17.588683 0.715980 4.734371 |
|
C 16.451658 0.255418 5.370326 |
|
C 16.577066 -0.136073 6.814788 |
|
C 15.349151 -0.797476 7.446206 |
|
C 14.185631 -1.055207 6.530571 |
|
C 13.172513 -1.838716 6.997443 |
|
C 11.984366 -2.056798 6.260606 |
|
C 10.945374 -2.834681 6.764546 |
|
C 9.739565 -2.972237 6.075291 |
|
C 8.625772 -3.686025 6.587509 |
|
C 7.407846 -3.661872 5.968128 |
|
C 7.234735 -2.934315 4.772022 |
|
C 8.346639 -2.354221 4.193618 |
|
C 9.600000 -2.315562 4.820070 |
|
C 10.664273 -1.550895 4.279133 |
|
C 10.498175 -0.882328 3.013906 |
|
C 9.329260 -1.072544 2.316485 |
|
C 8.113923 -1.652779 2.905405 |
|
C 11.602443 -0.061784 2.490786 |
|
C 11.575949 0.441634 1.162647 |
|
C 12.804696 0.016110 3.210952 |
|
C 13.919789 0.678898 2.630083 |
|
C 15.167065 0.731575 3.356313 |
|
C 15.237693 0.211399 4.670697 |
|
C 14.098645 -0.462910 5.240616 |
|
C 12.931433 -0.619273 4.490468 |
|
C 11.853203 -1.403652 4.999780 |
|
H 5.077061 -3.161141 4.472929 |
|
H 4.825546 -1.028766 3.280455 |
|
H 7.237923 -0.023278 4.110339 |
|
H 6.251685 1.210092 2.201708 |
|
H 6.694911 -0.125539 1.125765 |
|
H 8.729447 1.198857 2.938012 |
|
H 8.411205 2.029020 1.442999 |
|
H 9.796695 -1.401855 -1.044166 |
|
H 11.186181 -1.948540 -0.095339 |
|
H 11.799086 -0.910926 -2.416516 |
|
H 11.114616 0.599107 -1.795721 |
|
H 13.380087 -0.971098 -0.525953 |
|
H 13.652816 0.453252 -1.527161 |
|
H 14.729865 2.873584 0.636780 |
|
H 15.072429 1.509597 -0.402835 |
|
H 16.995327 0.967817 0.736310 |
|
H 16.884255 2.626140 1.294530 |
|
H 18.440485 1.477330 2.928232 |
|
H 18.528038 0.732819 5.269076 |
|
H 16.804837 0.782026 7.367247 |
|
H 17.452048 -0.782498 6.923631 |
|
H 15.631882 -1.742786 7.915938 |
|
H 14.977302 -0.154183 8.251108 |
|
H 13.247989 -2.282391 7.981238 |
|
H 11.053424 -3.286241 7.740957 |
|
H 8.743211 -4.200335 7.530958 |
|
H 6.564241 -4.181907 6.399806 |
|
H 7.653530 -2.341763 2.178754 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.222491 -4.847048 7.951692 |
|
1 C 6.0000 0 12.011 10.963426 -2.706162 6.626170 |
|
2 C 6.0000 0 12.011 13.264866 -1.114039 6.030190 |
|
3 C 6.0000 0 12.011 13.186522 0.780799 3.841345 |
|
4 C 6.0000 0 12.011 15.856895 1.970770 3.594506 |
|
5 C 6.0000 0 12.011 17.464345 -0.073464 2.462176 |
|
6 C 6.0000 0 12.011 19.575164 0.035461 0.891774 |
|
7 C 6.0000 0 12.011 20.217754 -2.019305 -0.995381 |
|
8 C 6.0000 0 12.011 21.958629 -0.617054 -2.856452 |
|
9 C 6.0000 0 12.011 24.468333 -0.019208 -1.581741 |
|
10 C 6.0000 0 12.011 24.146941 1.312709 0.924178 |
|
11 C 6.0000 0 12.011 26.197184 2.047043 2.441811 |
|
12 C 6.0000 0 12.011 28.356558 3.424281 1.214153 |
|
13 C 6.0000 0 12.011 30.936436 3.137700 2.476238 |
|
14 C 6.0000 0 12.011 30.873529 2.240935 5.168402 |
|
15 C 6.0000 0 12.011 33.137857 2.177041 6.468108 |
|
16 C 6.0000 0 12.011 33.237794 1.353005 8.946664 |
|
17 C 6.0000 0 12.011 31.089127 0.482670 10.148445 |
|
18 C 6.0000 0 12.011 31.326115 -0.257141 12.878082 |
|
19 C 6.0000 0 12.011 29.005692 -1.507011 14.071290 |
|
20 C 6.0000 0 12.011 26.806957 -1.994052 12.340990 |
|
21 C 6.0000 0 12.011 24.892443 -3.474669 13.223252 |
|
22 C 6.0000 0 12.011 22.647170 -3.886785 11.830832 |
|
23 C 6.0000 0 12.011 20.683759 -5.356770 12.783140 |
|
24 C 6.0000 0 12.011 18.405111 -5.616714 11.480636 |
|
25 C 6.0000 0 12.011 16.300347 -6.965577 12.448589 |
|
26 C 6.0000 0 12.011 13.998801 -6.919934 11.278127 |
|
27 C 6.0000 0 12.011 13.671669 -5.545052 9.017815 |
|
28 C 6.0000 0 12.011 15.772861 -4.448832 7.924790 |
|
29 C 6.0000 0 12.011 18.141370 -4.375778 9.108612 |
|
30 C 6.0000 0 12.011 20.152555 -2.930767 8.086389 |
|
31 C 6.0000 0 12.011 19.838676 -1.667358 5.695456 |
|
32 C 6.0000 0 12.011 17.629747 -2.026815 4.377522 |
|
33 C 6.0000 0 12.011 15.333093 -3.123300 5.490419 |
|
34 C 6.0000 0 12.011 21.925439 -0.116754 4.706903 |
|
35 C 6.0000 0 12.011 21.875373 0.834568 2.197084 |
|
36 C 6.0000 0 12.011 24.197370 0.030444 6.067820 |
|
37 C 6.0000 0 12.011 26.304589 1.282932 4.970137 |
|
38 C 6.0000 0 12.011 28.661600 1.382476 6.342513 |
|
39 C 6.0000 0 12.011 28.795067 0.399487 8.826337 |
|
40 C 6.0000 0 12.011 26.642578 -0.874773 9.903328 |
|
41 C 6.0000 0 12.011 24.436868 -1.170256 8.485755 |
|
42 C 6.0000 0 12.011 22.399307 -2.652518 9.448215 |
|
43 H 1.0000 0 1.008 9.594255 -5.973690 8.452611 |
|
44 H 1.0000 0 1.008 9.118961 -1.944086 6.199162 |
|
45 H 1.0000 0 1.008 13.677693 -0.043989 7.767415 |
|
46 H 1.0000 0 1.008 11.813972 2.286742 4.160625 |
|
47 H 1.0000 0 1.008 12.651548 -0.237234 2.127387 |
|
48 H 1.0000 0 1.008 16.496264 2.265511 5.552039 |
|
49 H 1.0000 0 1.008 15.894874 3.834292 2.726873 |
|
50 H 1.0000 0 1.008 18.513070 -2.649121 -1.973188 |
|
51 H 1.0000 0 1.008 21.138818 -3.682206 -0.180164 |
|
52 H 1.0000 0 1.008 22.297041 -1.721401 -4.566554 |
|
53 H 1.0000 0 1.008 21.003581 1.132148 -3.393420 |
|
54 H 1.0000 0 1.008 25.284700 -1.835110 -0.993907 |
|
55 H 1.0000 0 1.008 25.800083 0.856522 -2.885915 |
|
56 H 1.0000 0 1.008 27.835410 5.430288 1.203339 |
|
57 H 1.0000 0 1.008 28.482764 2.852725 -0.761247 |
|
58 H 1.0000 0 1.008 32.116513 1.828909 1.391424 |
|
59 H 1.0000 0 1.008 31.906618 4.962686 2.446306 |
|
60 H 1.0000 0 1.008 34.847466 2.791748 5.533556 |
|
61 H 1.0000 0 1.008 35.012917 1.384828 9.957110 |
|
62 H 1.0000 0 1.008 31.756539 1.477814 13.922079 |
|
63 H 1.0000 0 1.008 32.979592 -1.478707 13.083767 |
|
64 H 1.0000 0 1.008 29.539976 -3.293389 14.958954 |
|
65 H 1.0000 0 1.008 28.302999 -0.291363 15.592334 |
|
66 H 1.0000 0 1.008 25.035071 -4.313095 15.082353 |
|
67 H 1.0000 0 1.008 20.887944 -6.210096 14.628288 |
|
68 H 1.0000 0 1.008 16.522274 -7.937483 14.231447 |
|
69 H 1.0000 0 1.008 12.404618 -7.902659 12.093881 |
|
70 H 1.0000 0 1.008 14.463075 -4.425291 4.117248 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:21.251 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.90516993439462 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2635085 -0.108264E+03 0.143E-01 0.31 0.0 T |
|
2 -108.2630396 0.468939E-03 0.120E-01 0.32 1.0 T |
|
3 -108.2581534 0.488620E-02 0.298E-01 0.31 1.0 T |
|
4 -108.2635214 -0.536799E-02 0.141E-02 0.31 1.0 T |
|
5 -108.2635358 -0.144422E-04 0.593E-03 0.31 2.0 T |
|
6 -108.2635376 -0.174664E-05 0.370E-03 0.31 3.2 T |
|
7 -108.2635384 -0.834531E-06 0.192E-03 0.31 6.2 T |
|
8 -108.2635384 -0.496258E-07 0.854E-04 0.31 13.9 T |
|
9 -108.2635385 -0.487719E-07 0.176E-04 0.31 67.5 T |
|
|
|
*** convergence criteria satisfied after 9 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6553291 -17.8324 |
|
... ... ... ... |
|
94 2.0000 -0.3853537 -10.4860 |
|
95 2.0000 -0.3824145 -10.4060 |
|
96 2.0000 -0.3672679 -9.9939 |
|
97 2.0000 -0.3617003 -9.8424 |
|
98 2.0000 -0.3581481 -9.7457 |
|
99 2.0000 -0.3338254 -9.0839 |
|
100 1.9953 -0.3043019 -8.2805 (HOMO) |
|
101 0.0047 -0.2928203 -7.9680 (LUMO) |
|
102 -0.2713590 -7.3841 |
|
103 -0.2473657 -6.7312 |
|
104 -0.2350232 -6.3953 |
|
105 -0.2332177 -6.3462 |
|
... ... ... |
|
200 0.7460721 20.3017 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0114815 Eh 0.3124 eV |
|
Fermi-level -0.2985611 Eh -8.1243 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.155 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.416%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.073%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.225%) |
|
integral evaluation ... 0 min, 0.022 sec ( 13.960%) |
|
iterations ... 0 min, 0.056 sec ( 36.317%) |
|
molecular gradient ... 0 min, 0.073 sec ( 47.475%) |
|
printout ... 0 min, 0.001 sec ( 0.524%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.366786610584 Eh :: |
|
:: gradient norm 0.034954101180 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.312428420254 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.263538484205 Eh :: |
|
:: -> isotropic ES 0.006085963536 Eh :: |
|
:: -> anisotropic ES 0.012180195059 Eh :: |
|
:: -> anisotropic XC 0.047862237707 Eh :: |
|
:: -> dispersion -0.114097711112 Eh :: |
|
:: repulsion energy 1.896020105277 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000001 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.366786610584 Eh | |
|
| GRADIENT NORM 0.034954101180 Eh/α | |
|
| HOMO-LUMO GAP 0.312428420254 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:21.435 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.184 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.184 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.155 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.155 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.366786610580 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.366786611 Eh |
|
Current gradient norm .... 0.034954101 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.788492487 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.017726889 0.007881803 0.009716143 0.012008093 0.012456374 |
|
Length of the computed step .... 0.780025679 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.017727 |
|
iter: 1 x= -0.030014 g= 42.194593 f(x)= 0.518440 |
|
iter: 2 x= -0.044482 g= 14.503575 f(x)= 0.209836 |
|
iter: 3 x= -0.057181 g= 5.883308 f(x)= 0.074717 |
|
iter: 4 x= -0.063304 g= 3.182160 f(x)= 0.019484 |
|
iter: 5 x= -0.064250 g= 2.462712 f(x)= 0.002328 |
|
iter: 6 x= -0.064268 g= 2.371655 f(x)= 0.000043 |
|
iter: 7 x= -0.064268 g= 2.369937 f(x)= 0.000000 |
|
iter: 8 x= -0.064268 g= 2.369936 f(x)= 0.000000 |
|
The output lambda is .... -0.064268 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0583223375 RMS(Int)= 0.3873643964 |
|
Iter 1: RMS(Cart)= 0.0017121064 RMS(Int)= 0.0006500837 |
|
Iter 2: RMS(Cart)= 0.0000973500 RMS(Int)= 0.0000361878 |
|
Iter 3: RMS(Cart)= 0.0000070746 RMS(Int)= 0.0000031667 |
|
Iter 4: RMS(Cart)= 0.0000005113 RMS(Int)= 0.0000002310 |
|
Iter 5: RMS(Cart)= 0.0000000391 RMS(Int)= 0.0000000186 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0074326251 0.0000050000 NO |
|
RMS gradient 0.0010009139 0.0001000000 NO |
|
MAX gradient 0.0066686429 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0866371416 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0026 Max(Angles) 1.52 |
|
Max(Dihed) 4.96 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3395 0.000068 -0.0006 1.3389 |
|
2. B(C 2,C 1) 1.5141 0.000164 -0.0010 1.5131 |
|
3. B(C 3,C 2) 1.5326 0.000235 -0.0017 1.5309 |
|
4. B(C 4,C 3) 1.5526 0.000443 -0.0023 1.5503 |
|
5. B(C 5,C 4) 1.5009 -0.000262 0.0023 1.5032 |
|
6. B(C 6,C 5) 1.3934 -0.000483 0.0013 1.3947 |
|
7. B(C 7,C 6) 1.5150 0.000184 -0.0021 1.5129 |
|
8. B(C 8,C 7) 1.5392 -0.000096 0.0004 1.5396 |
|
9. B(C 9,C 8) 1.5228 -0.000174 0.0008 1.5236 |
|
10. B(C 10,C 9) 1.5113 0.000053 0.0007 1.5120 |
|
11. B(C 11,C 10) 1.4047 -0.000164 -0.0014 1.4032 |
|
12. B(C 12,C 11) 1.5030 0.000071 -0.0002 1.5028 |
|
13. B(C 13,C 12) 1.5274 0.000000 -0.0003 1.5271 |
|
14. B(C 14,C 13) 1.5020 0.000034 -0.0002 1.5017 |
|
15. B(C 15,C 14) 1.3820 -0.000074 0.0002 1.3822 |
|
16. B(C 16,C 15) 1.3832 0.000079 -0.0003 1.3829 |
|
17. B(C 17,C 16) 1.3818 -0.000065 0.0003 1.3821 |
|
18. B(C 18,C 17) 1.5018 0.000001 0.0000 1.5019 |
|
19. B(C 19,C 18) 1.5310 0.000017 -0.0002 1.5308 |
|
20. B(C 20,C 19) 1.5029 0.000013 -0.0000 1.5029 |
|
21. B(C 21,C 20) 1.3632 -0.000055 0.0001 1.3633 |
|
22. B(C 22,C 21) 1.4150 0.000113 -0.0005 1.4145 |
|
23. B(C 23,C 22) 1.3923 0.000001 -0.0001 1.3923 |
|
24. B(C 24,C 23) 1.3957 0.000075 -0.0005 1.3952 |
|
25. B(C 25,C 24) 1.4186 0.000070 -0.0003 1.4183 |
|
26. B(C 26,C 25) 1.3666 0.000005 -0.0004 1.3662 |
|
27. B(C 27,C 26) 1.4107 0.000160 -0.0002 1.4105 |
|
28. B(C 27,C 0) 1.4610 0.000067 -0.0005 1.4604 |
|
29. B(C 28,C 27) 1.3811 -0.000206 0.0006 1.3817 |
|
30. B(C 29,C 28) 1.4017 0.000073 -0.0000 1.4017 |
|
31. B(C 29,C 24) 1.4235 -0.000026 0.0004 1.4238 |
|
32. B(C 30,C 29) 1.4177 -0.000159 0.0005 1.4183 |
|
33. B(C 31,C 30) 1.4406 0.000288 -0.0006 1.4400 |
|
34. B(C 32,C 31) 1.3744 -0.000256 0.0018 1.3762 |
|
35. B(C 32,C 5) 1.4503 -0.000279 -0.0024 1.4480 |
|
36. B(C 33,C 32) 1.4699 -0.000471 0.0019 1.4718 |
|
37. B(C 33,C 28) 1.4851 -0.000261 0.0017 1.4868 |
|
38. B(C 33,C 2) 1.5524 0.000216 -0.0014 1.5510 |
|
39. B(C 34,C 31) 1.4719 -0.000173 0.0011 1.4729 |
|
40. B(C 35,C 34) 1.4206 -0.000182 0.0001 1.4207 |
|
41. B(C 35,C 10) 1.4010 0.000406 -0.0026 1.3984 |
|
42. B(C 35,C 6) 1.4620 0.000241 -0.0022 1.4598 |
|
43. B(C 36,C 34) 1.4036 0.000048 -0.0008 1.4028 |
|
44. B(C 37,C 36) 1.4213 -0.000066 0.0002 1.4215 |
|
45. B(C 37,C 11) 1.3989 0.000196 -0.0001 1.3987 |
|
46. B(C 38,C 37) 1.4443 -0.000244 0.0006 1.4449 |
|
47. B(C 38,C 14) 1.4009 0.000058 -0.0002 1.4007 |
|
48. B(C 39,C 38) 1.4153 0.000086 -0.0002 1.4151 |
|
49. B(C 39,C 17) 1.4018 0.000068 -0.0003 1.4016 |
|
50. B(C 40,C 39) 1.4412 -0.000086 0.0004 1.4416 |
|
51. B(C 40,C 20) 1.4221 0.000200 -0.0005 1.4216 |
|
52. B(C 41,C 40) 1.3963 -0.000104 0.0002 1.3965 |
|
53. B(C 41,C 36) 1.4342 -0.000115 0.0005 1.4347 |
|
54. B(C 42,C 41) 1.4273 0.000104 -0.0003 1.4270 |
|
55. B(C 42,C 30) 1.3981 -0.000181 0.0009 1.3990 |
|
56. B(C 42,C 22) 1.4260 0.000024 -0.0000 1.4260 |
|
57. B(H 43,C 0) 1.0808 0.000013 -0.0001 1.0807 |
|
58. B(H 44,C 1) 1.0800 0.000027 -0.0001 1.0799 |
|
59. B(H 45,C 2) 1.1016 -0.000053 0.0001 1.1017 |
|
60. B(H 46,C 3) 1.0914 -0.000015 0.0001 1.0915 |
|
61. B(H 47,C 3) 1.0922 -0.000034 0.0001 1.0924 |
|
62. B(H 48,C 4) 1.1008 0.000183 -0.0012 1.0996 |
|
63. B(H 49,C 4) 1.0880 -0.000076 0.0002 1.0881 |
|
64. B(H 50,C 7) 1.0920 0.000023 -0.0001 1.0919 |
|
65. B(H 51,C 7) 1.0945 0.000061 -0.0004 1.0942 |
|
66. B(H 52,C 8) 1.0920 0.000003 0.0000 1.0920 |
|
67. B(H 53,C 8) 1.0922 -0.000044 0.0002 1.0925 |
|
68. B(H 54,C 9) 1.0985 -0.000036 0.0002 1.0988 |
|
69. B(H 55,C 9) 1.0898 -0.000007 -0.0001 1.0898 |
|
70. B(H 56,C 12) 1.0968 0.000001 0.0001 1.0969 |
|
71. B(H 57,C 12) 1.0903 0.000021 -0.0003 1.0900 |
|
72. B(H 58,C 13) 1.0951 -0.000020 0.0000 1.0951 |
|
73. B(H 59,C 13) 1.0938 0.000010 0.0000 1.0939 |
|
74. B(H 60,C 15) 1.0811 0.000009 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000003 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0954 0.000021 -0.0001 1.0953 |
|
77. B(H 63,C 18) 1.0933 -0.000017 0.0001 1.0934 |
|
78. B(H 64,C 19) 1.0928 -0.000012 0.0001 1.0929 |
|
79. B(H 65,C 19) 1.0954 0.000016 -0.0001 1.0953 |
|
80. B(H 66,C 21) 1.0818 0.000005 0.0000 1.0819 |
|
81. B(H 67,C 23) 1.0812 0.000001 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0809 0.000003 -0.0000 1.0809 |
|
83. B(H 69,C 26) 1.0809 -0.000001 -0.0000 1.0809 |
|
84. B(H 70,C 33) 1.1021 0.000033 -0.0003 1.1018 |
|
85. A(C 1,C 0,C 27) 120.45 0.000120 -0.13 120.32 |
|
86. A(C 27,C 0,H 43) 118.23 0.000022 0.01 118.24 |
|
87. A(C 1,C 0,H 43) 120.89 -0.000165 0.14 121.03 |
|
88. A(C 0,C 1,C 2) 119.83 0.000215 -0.17 119.66 |
|
89. A(C 0,C 1,H 44) 121.19 -0.000205 0.16 121.35 |
|
90. A(C 2,C 1,H 44) 118.40 -0.000046 0.04 118.44 |
|
91. A(C 33,C 2,H 45) 111.46 0.000802 -0.62 110.84 |
|
92. A(C 3,C 2,C 33) 109.15 -0.000406 0.27 109.43 |
|
93. A(C 1,C 2,H 45) 105.77 -0.000396 0.25 106.02 |
|
94. A(C 1,C 2,C 33) 102.96 -0.000443 0.37 103.33 |
|
95. A(C 1,C 2,C 3) 119.98 0.000609 -0.38 119.60 |
|
96. A(C 3,C 2,H 45) 107.44 -0.000080 0.03 107.47 |
|
97. A(C 2,C 3,C 4) 107.72 -0.000114 0.07 107.78 |
|
98. A(C 4,C 3,H 46) 108.82 -0.000530 0.37 109.19 |
|
99. A(C 2,C 3,H 47) 108.17 -0.000289 0.23 108.40 |
|
100. A(C 4,C 3,H 47) 111.47 0.000609 -0.42 111.06 |
|
101. A(C 2,C 3,H 46) 112.25 0.000321 -0.23 112.02 |
|
102. A(H 46,C 3,H 47) 108.43 0.000026 -0.03 108.40 |
|
103. A(C 3,C 4,H 48) 104.95 -0.001081 0.84 105.79 |
|
104. A(C 3,C 4,H 49) 114.83 0.000583 -0.65 114.19 |
|
105. A(C 5,C 4,H 48) 107.67 -0.001223 0.88 108.55 |
|
106. A(C 3,C 4,C 5) 104.90 0.000130 -0.11 104.79 |
|
107. A(H 48,C 4,H 49) 105.25 -0.001340 0.96 106.21 |
|
108. A(C 5,C 4,H 49) 118.32 0.002387 -1.52 116.79 |
|
109. A(C 4,C 5,C 6) 131.50 0.001698 -1.39 130.11 |
|
110. A(C 4,C 5,C 32) 105.60 -0.001094 0.82 106.42 |
|
111. A(C 6,C 5,C 32) 113.45 -0.000838 0.70 114.14 |
|
112. A(C 7,C 6,C 35) 109.40 -0.000269 0.26 109.66 |
|
113. A(C 5,C 6,C 35) 113.43 0.000188 -0.02 113.40 |
|
114. A(C 5,C 6,C 7) 122.91 -0.001391 0.94 123.86 |
|
115. A(C 6,C 7,H 51) 114.66 -0.000382 0.24 114.90 |
|
116. A(C 8,C 7,H 50) 109.78 0.000007 0.02 109.80 |
|
117. A(C 6,C 7,H 50) 110.24 0.000068 -0.01 110.23 |
|
118. A(C 6,C 7,C 8) 102.13 0.000754 -0.56 101.57 |
|
119. A(H 50,C 7,H 51) 108.01 -0.000278 0.18 108.19 |
|
120. A(C 8,C 7,H 51) 111.92 -0.000114 0.08 112.00 |
|
121. A(C 7,C 8,C 9) 109.80 -0.000346 0.26 110.05 |
|
122. A(C 9,C 8,H 52) 109.59 0.000170 -0.13 109.46 |
|
123. A(C 7,C 8,H 52) 111.74 -0.000283 0.17 111.90 |
|
124. A(C 9,C 8,H 53) 110.04 0.000093 -0.05 110.00 |
|
125. A(H 52,C 8,H 53) 108.29 0.000115 -0.09 108.20 |
|
126. A(C 7,C 8,H 53) 107.34 0.000262 -0.17 107.18 |
|
127. A(C 8,C 9,H 55) 111.83 0.000401 -0.37 111.45 |
|
128. A(C 10,C 9,H 55) 115.47 -0.000176 0.06 115.53 |
|
129. A(C 8,C 9,C 10) 112.79 -0.000229 0.28 113.07 |
|
130. A(C 10,C 9,H 54) 101.76 -0.000104 0.07 101.83 |
|
131. A(C 8,C 9,H 54) 106.66 0.000054 -0.01 106.65 |
|
132. A(H 54,C 9,H 55) 107.28 0.000036 -0.03 107.25 |
|
133. A(C 11,C 10,C 35) 115.96 -0.000887 0.62 116.58 |
|
134. A(C 9,C 10,C 35) 115.73 -0.000510 0.39 116.12 |
|
135. A(C 9,C 10,C 11) 122.94 0.000096 0.06 122.99 |
|
136. A(C 10,C 11,C 37) 119.88 0.000031 0.08 119.97 |
|
137. A(C 12,C 11,C 37) 121.51 -0.000056 -0.03 121.49 |
|
138. A(C 10,C 11,C 12) 118.31 -0.000262 0.19 118.50 |
|
139. A(H 56,C 12,H 57) 106.19 -0.000169 0.13 106.32 |
|
140. A(C 13,C 12,H 57) 109.69 0.000131 -0.11 109.58 |
|
141. A(C 11,C 12,C 13) 116.26 0.000132 -0.06 116.19 |
|
142. A(C 11,C 12,H 57) 109.06 -0.000387 0.25 109.30 |
|
143. A(C 13,C 12,H 56) 108.85 0.000059 -0.03 108.82 |
|
144. A(C 11,C 12,H 56) 106.28 0.000211 -0.16 106.12 |
|
145. A(C 12,C 13,C 14) 115.23 0.000034 -0.03 115.21 |
|
146. A(H 58,C 13,H 59) 106.45 -0.000010 0.00 106.45 |
|
147. A(C 12,C 13,H 59) 109.00 0.000173 -0.08 108.92 |
|
148. A(C 14,C 13,H 59) 107.64 -0.000096 0.06 107.70 |
|
149. A(C 14,C 13,H 58) 108.06 0.000011 -0.01 108.05 |
|
150. A(C 12,C 13,H 58) 110.08 -0.000115 0.06 110.14 |
|
151. A(C 13,C 14,C 15) 117.42 0.000030 -0.02 117.41 |
|
152. A(C 15,C 14,C 38) 119.72 -0.000035 0.03 119.75 |
|
153. A(C 13,C 14,C 38) 122.80 -0.000008 -0.01 122.79 |
|
154. A(C 14,C 15,C 16) 120.85 0.000051 -0.02 120.83 |
|
155. A(C 16,C 15,H 60) 119.78 -0.000043 0.02 119.80 |
|
156. A(C 14,C 15,H 60) 119.37 -0.000007 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.82 -0.000015 0.01 119.83 |
|
158. A(C 17,C 16,H 61) 119.51 0.000012 -0.01 119.50 |
|
159. A(C 15,C 16,C 17) 120.67 0.000003 -0.00 120.66 |
|
160. A(C 18,C 17,C 39) 122.97 -0.000090 0.06 123.03 |
|
161. A(C 16,C 17,C 39) 119.56 -0.000022 0.01 119.57 |
|
162. A(C 16,C 17,C 18) 117.44 0.000108 -0.07 117.37 |
|
163. A(C 19,C 18,H 62) 108.71 -0.000106 0.08 108.79 |
|
164. A(C 19,C 18,H 63) 110.21 0.000082 -0.07 110.14 |
|
165. A(H 62,C 18,H 63) 106.20 -0.000032 0.02 106.22 |
|
166. A(C 17,C 18,H 63) 108.46 0.000086 -0.07 108.39 |
|
167. A(C 17,C 18,H 62) 106.50 -0.000090 0.06 106.56 |
|
168. A(C 17,C 18,C 19) 116.25 0.000045 -0.02 116.23 |
|
169. A(C 20,C 19,H 65) 106.59 -0.000071 0.04 106.63 |
|
170. A(C 20,C 19,H 64) 108.29 0.000047 -0.05 108.24 |
|
171. A(C 18,C 19,C 20) 116.34 0.000032 -0.00 116.34 |
|
172. A(C 18,C 19,H 64) 110.09 0.000125 -0.08 110.01 |
|
173. A(H 64,C 19,H 65) 106.26 -0.000028 0.02 106.28 |
|
174. A(C 18,C 19,H 65) 108.76 -0.000117 0.09 108.85 |
|
175. A(C 19,C 20,C 21) 117.73 0.000112 -0.05 117.68 |
|
176. A(C 21,C 20,C 40) 120.30 0.000072 -0.05 120.25 |
|
177. A(C 19,C 20,C 40) 121.91 -0.000181 0.10 122.01 |
|
178. A(C 20,C 21,C 22) 122.30 0.000005 0.00 122.30 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000027 -0.01 117.95 |
|
180. A(C 20,C 21,H 66) 119.69 0.000030 -0.00 119.69 |
|
181. A(C 21,C 22,C 23) 121.62 0.000180 -0.10 121.52 |
|
182. A(C 23,C 22,C 42) 120.48 -0.000046 0.00 120.49 |
|
183. A(C 21,C 22,C 42) 117.84 -0.000125 0.09 117.93 |
|
184. A(C 22,C 23,C 24) 121.40 0.000003 -0.01 121.39 |
|
185. A(C 24,C 23,H 67) 119.42 0.000030 -0.02 119.40 |
|
186. A(C 22,C 23,H 67) 119.05 -0.000014 0.01 119.06 |
|
187. A(C 23,C 24,C 29) 118.34 -0.000054 0.05 118.39 |
|
188. A(C 23,C 24,C 25) 123.34 0.000181 -0.14 123.20 |
|
189. A(C 25,C 24,C 29) 118.26 -0.000114 0.09 118.35 |
|
190. A(C 24,C 25,C 26) 121.82 0.000133 -0.10 121.72 |
|
191. A(C 26,C 25,H 68) 120.05 -0.000032 0.06 120.12 |
|
192. A(C 24,C 25,H 68) 117.99 -0.000101 0.03 118.02 |
|
193. A(C 25,C 26,C 27) 120.18 -0.000043 0.01 120.19 |
|
194. A(C 27,C 26,H 69) 119.40 0.000073 -0.06 119.34 |
|
195. A(C 25,C 26,H 69) 120.40 -0.000032 0.06 120.45 |
|
196. A(C 26,C 27,C 28) 118.23 -0.000093 0.11 118.34 |
|
197. A(C 0,C 27,C 28) 116.51 -0.000271 0.24 116.75 |
|
198. A(C 0,C 27,C 26) 124.52 0.000328 -0.32 124.20 |
|
199. A(C 29,C 28,C 33) 120.98 -0.000031 0.03 121.01 |
|
200. A(C 27,C 28,C 33) 115.82 -0.000092 0.10 115.92 |
|
201. A(C 27,C 28,C 29) 122.98 0.000181 -0.17 122.81 |
|
202. A(C 28,C 29,C 30) 121.04 0.000005 -0.01 121.03 |
|
203. A(C 24,C 29,C 30) 120.77 0.000044 -0.04 120.74 |
|
204. A(C 24,C 29,C 28) 117.97 -0.000002 0.01 117.98 |
|
205. A(C 31,C 30,C 42) 120.12 0.000075 -0.02 120.11 |
|
206. A(C 29,C 30,C 42) 119.90 0.000048 -0.03 119.87 |
|
207. A(C 29,C 30,C 31) 119.92 -0.000087 0.02 119.95 |
|
208. A(C 32,C 31,C 34) 122.34 0.000027 0.05 122.39 |
|
209. A(C 30,C 31,C 34) 118.97 0.000065 -0.13 118.84 |
|
210. A(C 30,C 31,C 32) 118.65 -0.000137 0.11 118.77 |
|
211. A(C 31,C 32,C 33) 123.68 0.000178 -0.12 123.55 |
|
212. A(C 5,C 32,C 33) 120.76 0.000152 -0.02 120.74 |
|
213. A(C 5,C 32,C 31) 107.90 0.000046 -0.08 107.82 |
|
214. A(C 28,C 33,C 32) 113.85 -0.000006 0.05 113.90 |
|
215. A(C 2,C 33,C 32) 112.72 0.000359 -0.27 112.45 |
|
216. A(C 2,C 33,C 28) 105.92 0.000327 -0.29 105.64 |
|
217. A(C 32,C 33,H 70) 109.15 -0.000233 0.16 109.30 |
|
218. A(C 28,C 33,H 70) 110.00 0.000048 -0.02 109.99 |
|
219. A(C 2,C 33,H 70) 104.77 -0.000526 0.37 105.14 |
|
220. A(C 35,C 34,C 36) 118.42 0.000136 -0.06 118.36 |
|
221. A(C 31,C 34,C 36) 119.42 -0.000195 0.17 119.59 |
|
222. A(C 31,C 34,C 35) 121.05 -0.000165 0.05 121.10 |
|
223. A(C 10,C 35,C 34) 119.84 -0.000260 0.25 120.09 |
|
224. A(C 6,C 35,C 34) 110.78 -0.000350 0.15 110.93 |
|
225. A(C 6,C 35,C 10) 122.64 -0.000196 0.17 122.82 |
|
226. A(C 37,C 36,C 41) 120.12 -0.000008 0.00 120.13 |
|
227. A(C 34,C 36,C 41) 120.59 0.000179 -0.08 120.51 |
|
228. A(C 34,C 36,C 37) 119.22 -0.000204 0.11 119.33 |
|
229. A(C 36,C 37,C 38) 119.28 0.000058 -0.01 119.26 |
|
230. A(C 11,C 37,C 38) 120.36 0.000080 -0.04 120.32 |
|
231. A(C 11,C 37,C 36) 119.59 -0.000213 0.11 119.70 |
|
232. A(C 37,C 38,C 39) 119.78 -0.000070 0.04 119.82 |
|
233. A(C 14,C 38,C 39) 119.30 -0.000012 -0.01 119.29 |
|
234. A(C 14,C 38,C 37) 120.69 0.000058 -0.01 120.68 |
|
235. A(C 38,C 39,C 40) 119.99 0.000021 -0.03 119.96 |
|
236. A(C 17,C 39,C 40) 120.12 -0.000023 0.03 120.14 |
|
237. A(C 17,C 39,C 38) 119.68 -0.000006 0.01 119.69 |
|
238. A(C 39,C 40,C 41) 120.04 -0.000033 0.03 120.07 |
|
239. A(C 20,C 40,C 41) 119.46 -0.000071 0.04 119.50 |
|
240. A(C 20,C 40,C 39) 120.35 0.000092 -0.06 120.29 |
|
241. A(C 40,C 41,C 42) 120.09 -0.000029 0.05 120.14 |
|
242. A(C 36,C 41,C 42) 119.67 0.000032 -0.05 119.62 |
|
243. A(C 36,C 41,C 40) 120.24 0.000001 -0.00 120.23 |
|
244. A(C 30,C 42,C 41) 121.09 -0.000154 0.10 121.19 |
|
245. A(C 22,C 42,C 41) 119.85 0.000119 -0.10 119.75 |
|
246. A(C 22,C 42,C 30) 119.06 0.000034 0.00 119.06 |
|
247. D(C 2,C 1,C 0,C 27) 5.42 0.000817 -0.53 4.89 |
|
248. D(H 44,C 1,C 0,C 27) -165.66 0.001091 -0.86 -166.52 |
|
249. D(H 44,C 1,C 0,H 43) 6.72 0.000886 -0.69 6.04 |
|
250. D(C 2,C 1,C 0,H 43) 177.80 0.000612 -0.35 177.45 |
|
251. D(C 3,C 2,C 1,H 44) -29.29 -0.001697 1.37 -27.92 |
|
252. D(C 33,C 2,C 1,C 0) 37.95 -0.000900 0.60 38.56 |
|
253. D(C 33,C 2,C 1,H 44) -150.72 -0.001182 0.94 -149.78 |
|
254. D(H 45,C 2,C 1,H 44) 92.21 -0.001724 1.37 93.58 |
|
255. D(H 45,C 2,C 1,C 0) -79.11 -0.001442 1.03 -78.08 |
|
256. D(C 3,C 2,C 1,C 0) 159.39 -0.001416 1.03 160.42 |
|
257. D(H 46,C 3,C 2,C 33) -177.60 0.001463 -0.95 -178.55 |
|
258. D(C 4,C 3,C 2,C 33) -57.82 0.000926 -0.59 -58.41 |
|
259. D(C 4,C 3,C 2,C 1) -176.15 0.001438 -1.06 -177.20 |
|
260. D(H 47,C 3,C 2,C 33) 62.80 0.001426 -0.92 61.88 |
|
261. D(H 46,C 3,C 2,C 1) 64.07 0.001975 -1.42 62.66 |
|
262. D(H 47,C 3,C 2,H 45) -176.20 0.002111 -1.48 -177.68 |
|
263. D(C 4,C 3,C 2,H 45) 63.18 0.001611 -1.15 62.03 |
|
264. D(H 47,C 3,C 2,C 1) -55.53 0.001937 -1.39 -56.91 |
|
265. D(H 46,C 3,C 2,H 45) -56.60 0.002148 -1.51 -58.11 |
|
266. D(H 48,C 4,C 3,C 2) -39.97 0.002372 -1.83 -41.79 |
|
267. D(C 5,C 4,C 3,C 2) 73.37 0.000627 -0.57 72.81 |
|
268. D(H 48,C 4,C 3,H 47) -158.49 0.002443 -1.91 -160.40 |
|
269. D(H 49,C 4,C 3,C 2) -155.03 0.004389 -3.16 -158.18 |
|
270. D(H 49,C 4,C 3,H 46) -33.09 0.004396 -3.18 -36.28 |
|
271. D(H 49,C 4,C 3,H 47) 86.45 0.004460 -3.24 83.21 |
|
272. D(C 5,C 4,C 3,H 46) -164.69 0.000635 -0.60 -165.29 |
|
273. D(C 5,C 4,C 3,H 47) -45.15 0.000699 -0.65 -45.80 |
|
274. D(H 48,C 4,C 3,H 46) 81.96 0.002379 -1.85 80.11 |
|
275. D(C 6,C 5,C 4,H 48) -98.69 -0.001744 1.32 -97.36 |
|
276. D(C 6,C 5,C 4,H 49) 20.34 -0.002894 2.31 22.65 |
|
277. D(C 6,C 5,C 4,C 3) 149.90 -0.000081 0.08 149.98 |
|
278. D(C 32,C 5,C 4,H 48) 44.30 -0.002748 2.04 46.34 |
|
279. D(C 32,C 5,C 4,H 49) 163.33 -0.003897 3.03 166.36 |
|
280. D(C 32,C 5,C 4,C 3) -67.11 -0.001085 0.79 -66.31 |
|
281. D(C 35,C 6,C 5,C 4) 74.07 -0.001972 1.33 75.39 |
|
282. D(C 35,C 6,C 5,C 32) -66.74 -0.000934 0.61 -66.13 |
|
283. D(C 7,C 6,C 5,C 4) -150.57 -0.003956 2.85 -147.72 |
|
284. D(C 7,C 6,C 5,C 32) 68.63 -0.002918 2.13 70.77 |
|
285. D(H 51,C 7,C 6,C 35) 57.31 0.000889 -0.77 56.54 |
|
286. D(H 50,C 7,C 6,C 5) 42.56 0.002015 -1.70 40.85 |
|
287. D(C 8,C 7,C 6,C 35) -63.93 0.000727 -0.62 -64.55 |
|
288. D(C 8,C 7,C 6,C 5) 159.18 0.002444 -1.95 157.23 |
|
289. D(H 51,C 7,C 6,C 5) -79.58 0.002605 -2.10 -81.68 |
|
290. D(H 50,C 7,C 6,C 35) 179.44 0.000299 -0.38 179.07 |
|
291. D(H 53,C 8,C 7,H 51) -172.85 -0.000276 0.21 -172.63 |
|
292. D(H 53,C 8,C 7,H 50) 67.23 0.000142 -0.08 67.15 |
|
293. D(H 52,C 8,C 7,H 51) 68.57 -0.000418 0.33 68.90 |
|
294. D(H 52,C 8,C 7,C 6) -168.31 -0.000467 0.31 -168.01 |
|
295. D(H 52,C 8,C 7,H 50) -51.36 0.000000 0.04 -51.32 |
|
296. D(C 9,C 8,C 7,H 51) -53.24 -0.000204 0.20 -53.04 |
|
297. D(H 53,C 8,C 7,C 6) -49.73 -0.000325 0.19 -49.54 |
|
298. D(C 9,C 8,C 7,H 50) -173.17 0.000214 -0.09 -173.26 |
|
299. D(C 9,C 8,C 7,C 6) 69.87 -0.000253 0.18 70.05 |
|
300. D(H 55,C 9,C 8,H 53) -66.10 -0.001507 1.28 -64.82 |
|
301. D(H 55,C 9,C 8,C 7) 175.96 -0.001674 1.36 177.32 |
|
302. D(H 55,C 9,C 8,H 52) 52.87 -0.001204 1.07 53.94 |
|
303. D(H 54,C 9,C 8,H 52) -64.11 -0.001496 1.31 -62.80 |
|
304. D(H 54,C 9,C 8,H 53) 176.91 -0.001799 1.53 178.44 |
|
305. D(C 10,C 9,C 8,H 53) 66.03 -0.001595 1.30 67.34 |
|
306. D(H 54,C 9,C 8,C 7) 58.97 -0.001966 1.60 60.58 |
|
307. D(C 10,C 9,C 8,H 52) -174.99 -0.001293 1.09 -173.91 |
|
308. D(C 10,C 9,C 8,C 7) -51.91 -0.001762 1.38 -50.53 |
|
309. D(C 11,C 10,C 9,C 8) 179.88 0.000437 -0.42 179.46 |
|
310. D(C 11,C 10,C 9,H 54) 65.98 0.000527 -0.57 65.41 |
|
311. D(C 35,C 10,C 9,H 55) 157.14 0.003947 -3.07 154.07 |
|
312. D(C 35,C 10,C 9,C 8) 26.83 0.003753 -2.89 23.94 |
|
313. D(C 11,C 10,C 9,H 55) -49.81 0.000630 -0.60 -50.41 |
|
314. D(C 35,C 10,C 9,H 54) -87.06 0.003843 -3.05 -90.11 |
|
315. D(C 37,C 11,C 10,C 35) 26.87 0.003439 -2.53 24.35 |
|
316. D(C 37,C 11,C 10,C 9) -126.12 0.006669 -4.96 -131.08 |
|
317. D(C 12,C 11,C 10,C 35) -159.24 0.000432 -0.36 -159.60 |
|
318. D(C 12,C 11,C 10,C 9) 47.78 0.003661 -2.80 44.97 |
|
319. D(H 57,C 12,C 11,C 37) 145.45 -0.000836 0.58 146.03 |
|
320. D(H 57,C 12,C 11,C 10) -28.33 0.002217 -1.63 -29.97 |
|
321. D(H 56,C 12,C 11,C 37) -100.45 -0.001109 0.76 -99.69 |
|
322. D(H 56,C 12,C 11,C 10) 85.76 0.001945 -1.45 84.32 |
|
323. D(C 13,C 12,C 11,C 37) 20.85 -0.000789 0.56 21.41 |
|
324. D(C 13,C 12,C 11,C 10) -152.94 0.002265 -1.65 -154.59 |
|
325. D(H 59,C 13,C 12,H 56) -19.83 0.001065 -0.83 -20.65 |
|
326. D(H 58,C 13,C 12,H 57) -20.43 0.000945 -0.74 -21.18 |
|
327. D(H 58,C 13,C 12,H 56) -136.23 0.001042 -0.82 -137.05 |
|
328. D(H 58,C 13,C 12,C 11) 103.85 0.000632 -0.54 103.30 |
|
329. D(H 59,C 13,C 12,C 11) -139.75 0.000654 -0.55 -140.30 |
|
330. D(C 14,C 13,C 12,H 57) -142.92 0.000997 -0.76 -143.68 |
|
331. D(C 14,C 13,C 12,H 56) 101.28 0.001094 -0.83 100.45 |
|
332. D(H 59,C 13,C 12,H 57) 95.97 0.000967 -0.75 95.22 |
|
333. D(C 14,C 13,C 12,C 11) -18.65 0.000684 -0.56 -19.20 |
|
334. D(C 38,C 14,C 13,H 58) -114.86 -0.000112 0.20 -114.66 |
|
335. D(C 38,C 14,C 13,H 59) 130.54 -0.000057 0.18 130.72 |
|
336. D(C 15,C 14,C 13,H 58) 62.34 -0.000406 0.37 62.71 |
|
337. D(C 15,C 14,C 13,H 59) -52.26 -0.000352 0.34 -51.92 |
|
338. D(C 38,C 14,C 13,C 12) 8.71 -0.000230 0.25 8.96 |
|
339. D(C 15,C 14,C 13,C 12) -174.10 -0.000525 0.42 -173.68 |
|
340. D(H 60,C 15,C 14,C 38) 178.25 -0.000151 0.10 178.35 |
|
341. D(H 60,C 15,C 14,C 13) 0.97 0.000134 -0.06 0.90 |
|
342. D(C 16,C 15,C 14,C 38) -2.15 0.000000 0.01 -2.13 |
|
343. D(C 16,C 15,C 14,C 13) -179.43 0.000285 -0.15 -179.58 |
|
344. D(H 61,C 16,C 15,C 14) -177.61 0.000085 -0.09 -177.70 |
|
345. D(C 17,C 16,C 15,H 60) -177.89 0.000290 -0.18 -178.07 |
|
346. D(C 17,C 16,C 15,C 14) 2.51 0.000138 -0.09 2.42 |
|
347. D(H 61,C 16,C 15,H 60) 1.99 0.000237 -0.18 1.82 |
|
348. D(C 39,C 17,C 16,H 61) -178.90 0.000004 0.01 -178.89 |
|
349. D(C 39,C 17,C 16,C 15) 0.98 -0.000049 0.00 0.99 |
|
350. D(C 18,C 17,C 16,H 61) 3.08 0.000107 -0.10 2.98 |
|
351. D(C 18,C 17,C 16,C 15) -177.03 0.000054 -0.11 -177.14 |
|
352. D(H 63,C 18,C 17,C 39) 133.90 0.000705 -0.56 133.34 |
|
353. D(H 62,C 18,C 17,C 39) -112.17 0.000664 -0.54 -112.71 |
|
354. D(H 62,C 18,C 17,C 16) 65.77 0.000559 -0.43 65.35 |
|
355. D(H 63,C 18,C 17,C 16) -48.15 0.000600 -0.45 -48.60 |
|
356. D(C 19,C 18,C 17,C 39) 9.10 0.000489 -0.40 8.70 |
|
357. D(C 19,C 18,C 17,C 16) -172.95 0.000384 -0.29 -173.24 |
|
358. D(H 65,C 19,C 18,H 63) 119.28 -0.000210 0.18 119.46 |
|
359. D(H 65,C 19,C 18,C 17) -116.81 0.000010 0.01 -116.80 |
|
360. D(H 64,C 19,C 18,H 63) 3.24 -0.000179 0.15 3.39 |
|
361. D(H 64,C 19,C 18,H 62) -112.77 -0.000126 0.11 -112.66 |
|
362. D(H 64,C 19,C 18,C 17) 127.14 0.000042 -0.02 127.12 |
|
363. D(C 20,C 19,C 18,H 63) -120.40 -0.000372 0.29 -120.11 |
|
364. D(H 65,C 19,C 18,H 62) 3.28 -0.000157 0.14 3.42 |
|
365. D(C 20,C 19,C 18,H 62) 123.59 -0.000319 0.25 123.85 |
|
366. D(C 20,C 19,C 18,C 17) 3.50 -0.000151 0.13 3.63 |
|
367. D(C 40,C 20,C 19,H 65) 107.91 -0.000442 0.35 108.26 |
|
368. D(C 40,C 20,C 19,H 64) -138.12 -0.000487 0.37 -137.75 |
|
369. D(C 40,C 20,C 19,C 18) -13.56 -0.000257 0.21 -13.34 |
|
370. D(C 21,C 20,C 19,H 65) -69.34 -0.000508 0.36 -68.98 |
|
371. D(C 21,C 20,C 19,H 64) 44.62 -0.000553 0.38 45.00 |
|
372. D(C 21,C 20,C 19,C 18) 169.19 -0.000324 0.22 169.41 |
|
373. D(C 22,C 21,C 20,C 19) 174.84 0.000428 -0.26 174.57 |
|
374. D(H 66,C 21,C 20,C 40) -179.85 0.000171 -0.16 -180.01 |
|
375. D(H 66,C 21,C 20,C 19) -2.55 0.000229 -0.17 -2.72 |
|
376. D(C 22,C 21,C 20,C 40) -2.46 0.000370 -0.26 -2.72 |
|
377. D(C 42,C 22,C 21,H 66) 176.21 -0.000558 0.43 176.64 |
|
378. D(C 42,C 22,C 21,C 20) -1.22 -0.000755 0.52 -0.70 |
|
379. D(C 23,C 22,C 21,H 66) -1.05 -0.000748 0.56 -0.50 |
|
380. D(C 23,C 22,C 21,C 20) -178.48 -0.000945 0.65 -177.83 |
|
381. D(H 67,C 23,C 22,C 42) -177.50 0.000283 -0.24 -177.74 |
|
382. D(H 67,C 23,C 22,C 21) -0.31 0.000476 -0.37 -0.68 |
|
383. D(C 24,C 23,C 22,C 42) -1.64 0.000592 -0.41 -2.05 |
|
384. D(C 24,C 23,C 22,C 21) 175.55 0.000785 -0.54 175.01 |
|
385. D(C 29,C 24,C 23,H 67) 177.07 -0.000642 0.49 177.55 |
|
386. D(C 29,C 24,C 23,C 22) 1.22 -0.000951 0.66 1.88 |
|
387. D(C 25,C 24,C 23,H 67) -0.16 -0.000951 0.72 0.56 |
|
388. D(C 25,C 24,C 23,C 22) -176.01 -0.001259 0.90 -175.11 |
|
389. D(H 68,C 25,C 24,C 29) 178.73 0.000548 -0.41 178.33 |
|
390. D(H 68,C 25,C 24,C 23) -4.03 0.000858 -0.65 -4.68 |
|
391. D(C 26,C 25,C 24,C 29) -5.62 0.000545 -0.39 -6.02 |
|
392. D(C 26,C 25,C 24,C 23) 171.61 0.000855 -0.63 170.98 |
|
393. D(H 69,C 26,C 25,H 68) -1.97 -0.000670 0.50 -1.47 |
|
394. D(H 69,C 26,C 25,C 24) -177.53 -0.000665 0.49 -177.04 |
|
395. D(C 27,C 26,C 25,H 68) 176.75 -0.000765 0.54 177.29 |
|
396. D(C 27,C 26,C 25,C 24) 1.19 -0.000759 0.53 1.72 |
|
397. D(C 28,C 27,C 26,H 69) -175.71 0.000152 -0.10 -175.82 |
|
398. D(C 28,C 27,C 26,C 25) 5.55 0.000246 -0.14 5.41 |
|
399. D(C 0,C 27,C 26,H 69) 14.57 0.000432 -0.35 14.22 |
|
400. D(C 0,C 27,C 26,C 25) -164.16 0.000527 -0.39 -164.55 |
|
401. D(C 28,C 27,C 0,H 43) 166.04 -0.000017 -0.05 165.99 |
|
402. D(C 28,C 27,C 0,C 1) -21.38 -0.000231 0.13 -21.25 |
|
403. D(C 26,C 27,C 0,H 43) -24.09 -0.000277 0.19 -23.90 |
|
404. D(C 26,C 27,C 0,C 1) 148.49 -0.000491 0.37 148.87 |
|
405. D(C 33,C 28,C 27,C 26) 177.38 -0.000209 0.12 177.50 |
|
406. D(C 33,C 28,C 27,C 0) -12.08 -0.000406 0.29 -11.79 |
|
407. D(C 29,C 28,C 27,C 26) -8.05 0.000476 -0.38 -8.43 |
|
408. D(C 29,C 28,C 27,C 0) 162.48 0.000279 -0.21 162.28 |
|
409. D(C 30,C 29,C 28,C 33) 3.23 -0.000535 0.40 3.63 |
|
410. D(C 30,C 29,C 28,C 27) -171.07 -0.001251 0.92 -170.15 |
|
411. D(C 24,C 29,C 28,C 33) 177.91 0.000043 -0.02 177.89 |
|
412. D(C 24,C 29,C 28,C 27) 3.61 -0.000674 0.50 4.11 |
|
413. D(C 30,C 29,C 24,C 25) 177.92 0.000740 -0.53 177.39 |
|
414. D(C 30,C 29,C 24,C 23) 0.55 0.000439 -0.30 0.25 |
|
415. D(C 28,C 29,C 24,C 25) 3.23 0.000166 -0.12 3.11 |
|
416. D(C 28,C 29,C 24,C 23) -174.14 -0.000135 0.11 -174.03 |
|
417. D(C 42,C 30,C 29,C 28) 172.63 0.001027 -0.74 171.89 |
|
418. D(C 42,C 30,C 29,C 24) -1.90 0.000436 -0.31 -2.21 |
|
419. D(C 31,C 30,C 29,C 28) -4.82 0.000094 -0.08 -4.90 |
|
420. D(C 31,C 30,C 29,C 24) -179.34 -0.000497 0.34 -179.00 |
|
421. D(C 34,C 31,C 30,C 42) 0.77 0.000448 -0.29 0.48 |
|
422. D(C 34,C 31,C 30,C 29) 178.22 0.001382 -0.96 177.26 |
|
423. D(C 32,C 31,C 30,C 42) 178.53 -0.000809 0.63 179.16 |
|
424. D(C 32,C 31,C 30,C 29) -4.03 0.000125 -0.04 -4.06 |
|
425. D(C 33,C 32,C 31,C 34) -167.40 -0.001131 0.72 -166.69 |
|
426. D(C 33,C 32,C 31,C 30) 14.92 0.000170 -0.23 14.69 |
|
427. D(C 5,C 32,C 31,C 34) -17.97 -0.000408 0.36 -17.60 |
|
428. D(C 5,C 32,C 31,C 30) 164.35 0.000893 -0.58 163.77 |
|
429. D(C 33,C 32,C 5,C 6) -155.01 0.001465 -1.04 -156.06 |
|
430. D(C 33,C 32,C 5,C 4) 54.42 0.001163 -0.76 53.67 |
|
431. D(C 31,C 32,C 5,C 6) 54.49 0.000756 -0.63 53.86 |
|
432. D(C 31,C 32,C 5,C 4) -96.08 0.000454 -0.34 -96.42 |
|
433. D(H 70,C 33,C 32,C 5) 75.14 -0.001258 0.81 75.95 |
|
434. D(C 28,C 33,C 32,C 31) -15.80 -0.000593 0.52 -15.28 |
|
435. D(C 28,C 33,C 32,C 5) -161.53 -0.001376 0.97 -160.56 |
|
436. D(C 2,C 33,C 32,C 5) -40.84 -0.000673 0.42 -40.42 |
|
437. D(H 70,C 33,C 28,C 29) 129.21 0.000460 -0.32 128.89 |
|
438. D(H 70,C 33,C 28,C 27) -56.10 0.001142 -0.82 -56.92 |
|
439. D(C 32,C 33,C 28,C 29) 6.35 0.000733 -0.57 5.78 |
|
440. D(C 32,C 33,C 28,C 27) -178.97 0.001415 -1.07 -180.03 |
|
441. D(C 2,C 33,C 28,C 29) -118.08 0.000040 -0.05 -118.13 |
|
442. D(C 2,C 33,C 28,C 27) 56.60 0.000722 -0.54 56.06 |
|
443. D(H 70,C 33,C 2,H 45) 163.12 -0.000303 0.24 163.36 |
|
444. D(H 70,C 33,C 2,C 3) -78.36 -0.000171 0.09 -78.27 |
|
445. D(H 70,C 33,C 2,C 1) 50.16 0.000052 0.01 50.17 |
|
446. D(C 32,C 33,C 2,H 45) -78.32 -0.000720 0.53 -77.79 |
|
447. D(C 32,C 33,C 2,C 3) 40.20 -0.000589 0.37 40.58 |
|
448. D(C 2,C 33,C 32,C 31) 104.89 0.000110 -0.03 104.86 |
|
449. D(C 32,C 33,C 2,C 1) 168.73 -0.000366 0.29 169.02 |
|
450. D(C 28,C 33,C 2,H 45) 46.81 -0.000263 0.21 47.03 |
|
451. D(C 28,C 33,C 2,C 3) 165.33 -0.000131 0.06 165.39 |
|
452. D(H 70,C 33,C 32,C 31) -139.13 -0.000475 0.36 -138.77 |
|
453. D(C 28,C 33,C 2,C 1) -66.15 0.000091 -0.02 -66.16 |
|
454. D(C 36,C 34,C 31,C 32) -175.59 0.000897 -0.65 -176.24 |
|
455. D(C 36,C 34,C 31,C 30) 2.08 -0.000413 0.30 2.38 |
|
456. D(C 35,C 34,C 31,C 32) -7.78 -0.000312 0.20 -7.58 |
|
457. D(C 35,C 34,C 31,C 30) 169.89 -0.001622 1.15 171.04 |
|
458. D(C 10,C 35,C 34,C 31) -152.42 0.001961 -1.41 -153.83 |
|
459. D(C 6,C 35,C 34,C 36) 167.49 -0.000875 0.62 168.11 |
|
460. D(C 6,C 35,C 34,C 31) -0.45 0.000361 -0.25 -0.70 |
|
461. D(C 34,C 35,C 10,C 11) -30.97 -0.002620 1.92 -29.05 |
|
462. D(C 34,C 35,C 10,C 9) 124.00 -0.005434 4.06 128.06 |
|
463. D(C 6,C 35,C 10,C 11) -179.52 -0.000776 0.63 -178.89 |
|
464. D(C 6,C 35,C 10,C 9) -24.55 -0.003591 2.77 -21.79 |
|
465. D(C 34,C 35,C 6,C 7) -105.79 0.002737 -2.00 -107.78 |
|
466. D(C 34,C 35,C 6,C 5) 35.51 0.000481 -0.35 35.16 |
|
467. D(C 10,C 35,C 6,C 7) 45.26 0.001060 -0.77 44.49 |
|
468. D(C 10,C 35,C 34,C 36) 15.52 0.000725 -0.54 14.98 |
|
469. D(C 10,C 35,C 6,C 5) -173.44 -0.001196 0.88 -172.56 |
|
470. D(C 41,C 36,C 34,C 35) -172.45 0.001385 -1.01 -173.46 |
|
471. D(C 41,C 36,C 34,C 31) -4.32 0.000172 -0.17 -4.49 |
|
472. D(C 37,C 36,C 34,C 35) 4.57 0.000634 -0.44 4.13 |
|
473. D(C 37,C 36,C 34,C 31) 172.70 -0.000579 0.39 173.10 |
|
474. D(C 38,C 37,C 36,C 34) -178.51 0.000584 -0.46 -178.97 |
|
475. D(C 11,C 37,C 36,C 41) 168.53 -0.000636 0.46 168.99 |
|
476. D(C 11,C 37,C 36,C 34) -8.50 0.000105 -0.10 -8.60 |
|
477. D(C 38,C 37,C 11,C 12) -11.37 0.000351 -0.21 -11.58 |
|
478. D(C 38,C 37,C 11,C 10) 162.32 -0.002768 2.03 164.35 |
|
479. D(C 36,C 37,C 11,C 12) 178.73 0.000837 -0.58 178.15 |
|
480. D(C 38,C 37,C 36,C 41) -1.47 -0.000158 0.10 -1.38 |
|
481. D(C 36,C 37,C 11,C 10) -7.58 -0.002281 1.66 -5.92 |
|
482. D(C 39,C 38,C 37,C 36) -4.57 -0.000036 0.05 -4.52 |
|
483. D(C 39,C 38,C 37,C 11) -174.49 0.000476 -0.34 -174.83 |
|
484. D(C 14,C 38,C 37,C 36) 169.87 -0.000327 0.25 170.12 |
|
485. D(C 14,C 38,C 37,C 11) -0.06 0.000185 -0.14 -0.19 |
|
486. D(C 39,C 38,C 14,C 15) -1.63 -0.000219 0.14 -1.49 |
|
487. D(C 39,C 38,C 14,C 13) 175.50 -0.000518 0.31 175.81 |
|
488. D(C 37,C 38,C 14,C 15) -176.10 0.000073 -0.06 -176.16 |
|
489. D(C 37,C 38,C 14,C 13) 1.04 -0.000226 0.11 1.14 |
|
490. D(C 40,C 39,C 38,C 14) -169.60 0.000407 -0.29 -169.88 |
|
491. D(C 17,C 39,C 38,C 37) 179.57 0.000021 -0.02 179.55 |
|
492. D(C 17,C 39,C 38,C 14) 5.06 0.000304 -0.22 4.83 |
|
493. D(C 40,C 39,C 17,C 18) -12.19 -0.000376 0.32 -11.87 |
|
494. D(C 40,C 39,C 17,C 16) 169.91 -0.000271 0.21 170.12 |
|
495. D(C 38,C 39,C 17,C 18) 173.17 -0.000274 0.26 173.43 |
|
496. D(C 40,C 39,C 38,C 37) 4.92 0.000125 -0.09 4.83 |
|
497. D(C 38,C 39,C 17,C 16) -4.74 -0.000169 0.15 -4.59 |
|
498. D(C 41,C 40,C 20,C 21) 4.09 0.000300 -0.21 3.88 |
|
499. D(C 41,C 40,C 20,C 19) -173.10 0.000230 -0.20 -173.29 |
|
500. D(C 39,C 40,C 20,C 21) -171.48 0.000469 -0.33 -171.81 |
|
501. D(C 39,C 40,C 20,C 19) 11.34 0.000400 -0.32 11.02 |
|
502. D(C 41,C 40,C 39,C 38) 0.86 -0.000015 -0.01 0.85 |
|
503. D(C 41,C 40,C 39,C 17) -173.77 0.000088 -0.07 -173.84 |
|
504. D(C 20,C 40,C 39,C 38) 176.40 -0.000188 0.11 176.51 |
|
505. D(C 20,C 40,C 39,C 17) 1.77 -0.000085 0.05 1.82 |
|
506. D(C 42,C 41,C 40,C 39) 173.58 -0.000711 0.51 174.09 |
|
507. D(C 42,C 41,C 40,C 20) -1.99 -0.000547 0.39 -1.60 |
|
508. D(C 36,C 41,C 40,C 39) -6.97 -0.000185 0.16 -6.81 |
|
509. D(C 36,C 41,C 40,C 20) 177.46 -0.000021 0.04 177.49 |
|
510. D(C 42,C 41,C 36,C 37) -173.26 0.000801 -0.55 -173.81 |
|
511. D(C 42,C 41,C 36,C 34) 3.74 0.000037 0.02 3.76 |
|
512. D(C 40,C 41,C 36,C 37) 7.29 0.000277 -0.20 7.09 |
|
513. D(C 40,C 41,C 36,C 34) -175.71 -0.000487 0.37 -175.34 |
|
514. D(C 30,C 42,C 41,C 36) -0.82 0.000009 -0.02 -0.84 |
|
515. D(C 22,C 42,C 41,C 40) -1.68 0.000148 -0.12 -1.80 |
|
516. D(C 22,C 42,C 41,C 36) 178.87 -0.000375 0.23 179.10 |
|
517. D(C 41,C 42,C 30,C 31) -1.39 -0.000251 0.15 -1.23 |
|
518. D(C 41,C 42,C 30,C 29) -178.83 -0.001182 0.81 -178.02 |
|
519. D(C 22,C 42,C 30,C 31) 178.92 0.000129 -0.09 178.82 |
|
520. D(C 22,C 42,C 30,C 29) 1.47 -0.000802 0.57 2.04 |
|
521. D(C 41,C 42,C 22,C 23) -179.44 0.000682 -0.46 -179.90 |
|
522. D(C 41,C 42,C 22,C 21) 3.27 0.000488 -0.33 2.94 |
|
523. D(C 30,C 42,C 22,C 23) 0.26 0.000306 -0.22 0.05 |
|
524. D(C 30,C 42,C 41,C 40) 178.63 0.000532 -0.37 178.26 |
|
525. D(C 30,C 42,C 22,C 21) -177.03 0.000112 -0.08 -177.11 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 17 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.929732 -2.536949 4.250999 |
|
C 5.806478 -1.419837 3.523173 |
|
C 7.036664 -0.605205 3.187410 |
|
C 6.992946 0.384005 2.019844 |
|
C 8.404068 1.009977 1.875969 |
|
C 9.252700 -0.087482 1.297104 |
|
C 10.368996 -0.016705 0.463775 |
|
C 10.710099 -1.059795 -0.577762 |
|
C 11.595274 -0.252450 -1.545040 |
|
C 12.930706 0.068061 -0.885542 |
|
C 12.779462 0.680294 0.488468 |
|
C 13.874112 1.045697 1.286647 |
|
C 15.010654 1.792156 0.646703 |
|
C 16.374285 1.649726 1.319285 |
|
C 16.338389 1.176176 2.743966 |
|
C 17.532967 1.158820 3.439058 |
|
C 17.582650 0.727572 4.752041 |
|
C 16.446446 0.257225 5.382881 |
|
C 16.569642 -0.130259 6.828660 |
|
C 15.343054 -0.796057 7.457641 |
|
C 14.184847 -1.064009 6.538198 |
|
C 13.172408 -1.847720 7.006534 |
|
C 11.986220 -2.070942 6.268995 |
|
C 10.943698 -2.838129 6.781856 |
|
C 9.735075 -2.972131 6.097723 |
|
C 8.613971 -3.659364 6.629137 |
|
C 7.392082 -3.620079 6.019241 |
|
C 7.225385 -2.913521 4.809924 |
|
C 8.343768 -2.367268 4.210011 |
|
C 9.599838 -2.335439 4.831366 |
|
C 10.670550 -1.587989 4.277799 |
|
C 10.507863 -0.933088 3.005679 |
|
C 9.334796 -1.118533 2.310436 |
|
C 8.115303 -1.684318 2.909244 |
|
C 11.613740 -0.113168 2.482241 |
|
C 11.584425 0.398875 1.157530 |
|
C 12.814083 -0.027203 3.203033 |
|
C 13.926893 0.642281 2.624923 |
|
C 15.169430 0.710473 3.359150 |
|
C 15.237290 0.198318 4.676606 |
|
C 14.100028 -0.482142 5.243888 |
|
C 12.937891 -0.652061 4.488527 |
|
C 11.858635 -1.432979 5.000062 |
|
H 5.061901 -3.113404 4.538152 |
|
H 4.836816 -1.009434 3.283579 |
|
H 7.280034 -0.033048 4.096909 |
|
H 6.262983 1.178787 2.183985 |
|
H 6.711636 -0.161416 1.116163 |
|
H 8.746771 1.213753 2.900780 |
|
H 8.416010 1.965687 1.355875 |
|
H 9.805309 -1.389956 -1.092226 |
|
H 11.225667 -1.944429 -0.191951 |
|
H 11.770433 -0.787895 -2.480552 |
|
H 11.061124 0.672095 -1.776041 |
|
H 13.405906 -0.894799 -0.652320 |
|
H 13.595116 0.599392 -1.566578 |
|
H 14.721873 2.850302 0.652730 |
|
H 15.087988 1.501721 -0.401012 |
|
H 17.006022 0.960947 0.748546 |
|
H 16.880409 2.619329 1.303756 |
|
H 18.436410 1.494589 2.949307 |
|
H 18.518548 0.755700 5.292294 |
|
H 16.793773 0.789141 7.380241 |
|
H 17.446099 -0.774421 6.939734 |
|
H 15.630236 -1.738954 7.929701 |
|
H 14.964265 -0.153834 8.260016 |
|
H 13.246485 -2.286142 7.992794 |
|
H 11.050634 -3.281206 7.762271 |
|
H 8.730637 -4.164053 7.577843 |
|
H 6.540095 -4.111900 6.467144 |
|
H 7.647965 -2.380901 2.194877 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.205569 -4.794139 8.033225 |
|
1 C 6.0000 0 12.011 10.972654 -2.683103 6.657832 |
|
2 C 6.0000 0 12.011 13.297368 -1.143672 6.023332 |
|
3 C 6.0000 0 12.011 13.214752 0.725665 3.816951 |
|
4 C 6.0000 0 12.011 15.881386 1.908581 3.545068 |
|
5 C 6.0000 0 12.011 17.485069 -0.165316 2.451172 |
|
6 C 6.0000 0 12.011 19.594563 -0.031568 0.876408 |
|
7 C 6.0000 0 12.011 20.239154 -2.002723 -1.091812 |
|
8 C 6.0000 0 12.011 21.911893 -0.477062 -2.919702 |
|
9 C 6.0000 0 12.011 24.435492 0.128617 -1.673431 |
|
10 C 6.0000 0 12.011 24.149684 1.285570 0.923070 |
|
11 C 6.0000 0 12.011 26.218271 1.976081 2.431410 |
|
12 C 6.0000 0 12.011 28.366026 3.386685 1.222091 |
|
13 C 6.0000 0 12.011 30.942914 3.117530 2.493088 |
|
14 C 6.0000 0 12.011 30.875082 2.222651 5.185344 |
|
15 C 6.0000 0 12.011 33.132506 2.189853 6.498879 |
|
16 C 6.0000 0 12.011 33.226394 1.374912 8.980056 |
|
17 C 6.0000 0 12.011 31.079279 0.486084 10.172171 |
|
18 C 6.0000 0 12.011 31.312085 -0.246154 12.904297 |
|
19 C 6.0000 0 12.011 28.994169 -1.504330 14.092899 |
|
20 C 6.0000 0 12.011 26.805476 -2.010685 12.355404 |
|
21 C 6.0000 0 12.011 24.892244 -3.491684 13.240430 |
|
22 C 6.0000 0 12.011 22.650673 -3.913514 11.846684 |
|
23 C 6.0000 0 12.011 20.680593 -5.363286 12.815850 |
|
24 C 6.0000 0 12.011 18.396625 -5.616513 11.523027 |
|
25 C 6.0000 0 12.011 16.278047 -6.915196 12.527254 |
|
26 C 6.0000 0 12.011 13.969010 -6.840957 11.374716 |
|
27 C 6.0000 0 12.011 13.653998 -5.505757 9.089439 |
|
28 C 6.0000 0 12.011 15.767437 -4.473489 7.955768 |
|
29 C 6.0000 0 12.011 18.141065 -4.413341 9.129959 |
|
30 C 6.0000 0 12.011 20.164417 -3.000864 8.083868 |
|
31 C 6.0000 0 12.011 19.856984 -1.763281 5.679911 |
|
32 C 6.0000 0 12.011 17.640208 -2.113720 4.366091 |
|
33 C 6.0000 0 12.011 15.335700 -3.182901 5.497674 |
|
34 C 6.0000 0 12.011 21.946788 -0.213856 4.690755 |
|
35 C 6.0000 0 12.011 21.891390 0.753764 2.187415 |
|
36 C 6.0000 0 12.011 24.215108 -0.051407 6.052856 |
|
37 C 6.0000 0 12.011 26.318014 1.213735 4.960385 |
|
38 C 6.0000 0 12.011 28.666067 1.342599 6.347874 |
|
39 C 6.0000 0 12.011 28.794306 0.374767 8.837504 |
|
40 C 6.0000 0 12.011 26.645191 -0.911115 9.909513 |
|
41 C 6.0000 0 12.011 24.449071 -1.232217 8.482087 |
|
42 C 6.0000 0 12.011 22.409572 -2.707939 9.448748 |
|
43 H 1.0000 0 1.008 9.565606 -5.883480 8.575864 |
|
44 H 1.0000 0 1.008 9.140257 -1.907554 6.205065 |
|
45 H 1.0000 0 1.008 13.757271 -0.062451 7.742035 |
|
46 H 1.0000 0 1.008 11.835323 2.227584 4.127134 |
|
47 H 1.0000 0 1.008 12.683155 -0.305032 2.109242 |
|
48 H 1.0000 0 1.008 16.529003 2.293661 5.481680 |
|
49 H 1.0000 0 1.008 15.903954 3.714611 2.562232 |
|
50 H 1.0000 0 1.008 18.529348 -2.626637 -2.064007 |
|
51 H 1.0000 0 1.008 21.213436 -3.674439 -0.362735 |
|
52 H 1.0000 0 1.008 22.242894 -1.488905 -4.687565 |
|
53 H 1.0000 0 1.008 20.902495 1.270076 -3.356231 |
|
54 H 1.0000 0 1.008 25.333490 -1.690924 -1.232705 |
|
55 H 1.0000 0 1.008 25.691046 1.132688 -2.960403 |
|
56 H 1.0000 0 1.008 27.820308 5.386290 1.233481 |
|
57 H 1.0000 0 1.008 28.512164 2.837842 -0.757804 |
|
58 H 1.0000 0 1.008 32.136724 1.815926 1.414546 |
|
59 H 1.0000 0 1.008 31.899351 4.949815 2.463743 |
|
60 H 1.0000 0 1.008 34.839765 2.824365 5.573382 |
|
61 H 1.0000 0 1.008 34.994984 1.428067 10.000986 |
|
62 H 1.0000 0 1.008 31.735631 1.491261 13.946635 |
|
63 H 1.0000 0 1.008 32.968349 -1.463444 13.114197 |
|
64 H 1.0000 0 1.008 29.536866 -3.286148 14.984963 |
|
65 H 1.0000 0 1.008 28.278363 -0.290704 15.609167 |
|
66 H 1.0000 0 1.008 25.032229 -4.320182 15.104192 |
|
67 H 1.0000 0 1.008 20.882673 -6.200581 14.668566 |
|
68 H 1.0000 0 1.008 16.498512 -7.868920 14.320049 |
|
69 H 1.0000 0 1.008 12.358989 -7.770366 12.221131 |
|
70 H 1.0000 0 1.008 14.452560 -4.499251 4.147716 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:22.109 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.86221279316024 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.2706963 -0.108271E+03 0.146E-01 0.25 0.0 T |
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2 -108.2651089 0.558743E-02 0.313E-01 0.28 1.0 T |
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3 -108.2698632 -0.475435E-02 0.150E-01 0.26 1.0 T |
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4 -108.2706524 -0.789133E-03 0.408E-02 0.25 1.0 T |
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5 -108.2708816 -0.229251E-03 0.147E-02 0.26 1.0 T |
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6 -108.2709009 -0.192685E-04 0.616E-03 0.26 1.9 T |
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7 -108.2709027 -0.179429E-05 0.279E-03 0.26 4.3 T |
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8 -108.2709028 -0.758424E-07 0.952E-04 0.26 12.5 T |
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9 -108.2709028 -0.672667E-07 0.270E-04 0.26 44.0 T |
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*** convergence criteria satisfied after 9 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6550365 -17.8245 |
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... ... ... ... |
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94 2.0000 -0.3851892 -10.4815 |
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95 2.0000 -0.3821558 -10.3990 |
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96 2.0000 -0.3677965 -10.0083 |
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97 2.0000 -0.3620863 -9.8529 |
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98 2.0000 -0.3592546 -9.7758 |
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99 2.0000 -0.3340932 -9.0911 |
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100 1.9876 -0.3033924 -8.2557 (HOMO) |
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101 0.0124 -0.2937507 -7.9934 (LUMO) |
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102 -0.2712466 -7.3810 |
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103 -0.2468636 -6.7175 |
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104 -0.2347160 -6.3869 |
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105 -0.2326650 -6.3311 |
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... ... ... |
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200 0.7464445 20.3118 |
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------------------------------------------------------------- |
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HL-Gap 0.0096416 Eh 0.2624 eV |
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Fermi-level -0.2985716 Eh -8.1245 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.154 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.536%) |
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Dispersion ... 0 min, 0.002 sec ( 1.157%) |
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classical contributions ... 0 min, 0.000 sec ( 0.301%) |
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integral evaluation ... 0 min, 0.021 sec ( 13.407%) |
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iterations ... 0 min, 0.057 sec ( 36.627%) |
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molecular gradient ... 0 min, 0.073 sec ( 47.449%) |
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printout ... 0 min, 0.001 sec ( 0.514%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.373125535651 Eh :: |
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:: gradient norm 0.029977191912 Eh/a0 :: |
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:: HOMO-LUMO gap 0.262362309516 eV :: |
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::.................................................:: |
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:: SCC energy -108.270902834836 Eh :: |
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:: -> isotropic ES 0.006066989848 Eh :: |
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:: -> anisotropic ES 0.012160574685 Eh :: |
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:: -> anisotropic XC 0.047802366121 Eh :: |
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:: -> dispersion -0.114002430444 Eh :: |
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:: repulsion energy 1.897101572480 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000001 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.373125535651 Eh | |
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| GRADIENT NORM 0.029977191912 Eh/α | |
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| HOMO-LUMO GAP 0.262362309516 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:22.296 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.186 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.186 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.155 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.154 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.373125535650 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.373125536 Eh |
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Current gradient norm .... 0.029977192 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.791443550 |
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Lowest eigenvalues of augmented Hessian: |
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-0.014916130 0.007881411 0.009717100 0.012007817 0.012456425 |
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Length of the computed step .... 0.772313154 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.014916 |
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iter: 1 x= -0.025433 g= 48.156741 f(x)= 0.506468 |
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iter: 2 x= -0.037742 g= 16.610593 f(x)= 0.204463 |
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iter: 3 x= -0.048423 g= 6.779930 f(x)= 0.072411 |
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iter: 4 x= -0.053456 g= 3.702211 f(x)= 0.018635 |
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iter: 5 x= -0.054202 g= 2.890701 f(x)= 0.002155 |
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iter: 6 x= -0.054215 g= 2.791404 f(x)= 0.000037 |
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iter: 7 x= -0.054215 g= 2.789666 f(x)= 0.000000 |
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iter: 8 x= -0.054215 g= 2.789665 f(x)= 0.000000 |
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The output lambda is .... -0.054215 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0551076440 RMS(Int)= 0.3868667941 |
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Iter 1: RMS(Cart)= 0.0016244442 RMS(Int)= 0.0006275989 |
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Iter 2: RMS(Cart)= 0.0000934125 RMS(Int)= 0.0000368484 |
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Iter 3: RMS(Cart)= 0.0000068573 RMS(Int)= 0.0000031559 |
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Iter 4: RMS(Cart)= 0.0000004997 RMS(Int)= 0.0000002399 |
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Iter 5: RMS(Cart)= 0.0000000385 RMS(Int)= 0.0000000192 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0063389251 0.0000050000 NO |
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RMS gradient 0.0008510117 0.0001000000 NO |
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MAX gradient 0.0055199730 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0846634355 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0024 Max(Angles) 1.49 |
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Max(Dihed) 4.85 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3390 0.000094 -0.0006 1.3384 |
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2. B(C 2,C 1) 1.5132 0.000174 -0.0010 1.5122 |
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3. B(C 3,C 2) 1.5309 0.000201 -0.0015 1.5294 |
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4. B(C 4,C 3) 1.5504 0.000466 -0.0023 1.5481 |
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5. B(C 5,C 4) 1.5032 -0.000244 0.0024 1.5056 |
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6. B(C 6,C 5) 1.3948 -0.000563 0.0017 1.3965 |
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7. B(C 7,C 6) 1.5130 0.000182 -0.0024 1.5106 |
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8. B(C 8,C 7) 1.5398 -0.000095 0.0004 1.5402 |
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9. B(C 9,C 8) 1.5235 -0.000143 0.0009 1.5244 |
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10. B(C 10,C 9) 1.5118 0.000101 0.0006 1.5124 |
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11. B(C 11,C 10) 1.4032 -0.000168 -0.0012 1.4020 |
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12. B(C 12,C 11) 1.5028 0.000028 -0.0001 1.5027 |
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13. B(C 13,C 12) 1.5271 0.000011 -0.0003 1.5269 |
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14. B(C 14,C 13) 1.5017 0.000027 -0.0003 1.5015 |
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15. B(C 15,C 14) 1.3822 -0.000063 0.0002 1.3824 |
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16. B(C 16,C 15) 1.3829 0.000081 -0.0004 1.3825 |
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17. B(C 17,C 16) 1.3821 -0.000063 0.0003 1.3824 |
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18. B(C 18,C 17) 1.5019 0.000008 0.0000 1.5019 |
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19. B(C 19,C 18) 1.5308 0.000009 -0.0002 1.5307 |
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20. B(C 20,C 19) 1.5029 0.000002 0.0000 1.5029 |
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21. B(C 21,C 20) 1.3633 -0.000058 0.0001 1.3634 |
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22. B(C 22,C 21) 1.4145 0.000081 -0.0005 1.4140 |
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23. B(C 23,C 22) 1.3923 -0.000011 -0.0000 1.3923 |
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24. B(C 24,C 23) 1.3953 0.000044 -0.0004 1.3949 |
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25. B(C 25,C 24) 1.4183 0.000056 -0.0003 1.4180 |
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26. B(C 26,C 25) 1.3662 -0.000001 -0.0003 1.3659 |
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27. B(C 27,C 26) 1.4105 0.000184 -0.0003 1.4102 |
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28. B(C 27,C 0) 1.4605 0.000045 -0.0005 1.4599 |
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29. B(C 28,C 27) 1.3817 -0.000225 0.0007 1.3824 |
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30. B(C 29,C 28) 1.4017 0.000072 -0.0000 1.4017 |
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31. B(C 29,C 24) 1.4238 0.000058 0.0002 1.4241 |
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32. B(C 30,C 29) 1.4183 -0.000177 0.0007 1.4190 |
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33. B(C 31,C 30) 1.4400 0.000371 -0.0009 1.4391 |
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34. B(C 32,C 31) 1.3762 -0.000247 0.0019 1.3781 |
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35. B(C 32,C 5) 1.4480 -0.000107 -0.0021 1.4458 |
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36. B(C 33,C 32) 1.4717 -0.000478 0.0019 1.4736 |
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37. B(C 33,C 28) 1.4868 -0.000221 0.0017 1.4885 |
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38. B(C 33,C 2) 1.5509 0.000187 -0.0015 1.5494 |
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39. B(C 34,C 31) 1.4728 -0.000023 0.0008 1.4736 |
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40. B(C 35,C 34) 1.4205 -0.000172 0.0000 1.4205 |
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41. B(C 35,C 10) 1.3982 0.000235 -0.0023 1.3959 |
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42. B(C 35,C 6) 1.4599 0.000271 -0.0023 1.4576 |
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43. B(C 36,C 34) 1.4028 0.000006 -0.0007 1.4021 |
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44. B(C 37,C 36) 1.4215 -0.000100 0.0003 1.4218 |
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45. B(C 37,C 11) 1.3988 0.000197 -0.0002 1.3985 |
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46. B(C 38,C 37) 1.4449 -0.000177 0.0006 1.4455 |
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47. B(C 38,C 14) 1.4006 0.000039 -0.0002 1.4004 |
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48. B(C 39,C 38) 1.4151 0.000075 -0.0002 1.4149 |
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49. B(C 39,C 17) 1.4016 0.000058 -0.0003 1.4013 |
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50. B(C 40,C 39) 1.4416 -0.000068 0.0004 1.4420 |
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51. B(C 40,C 20) 1.4216 0.000205 -0.0006 1.4210 |
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52. B(C 41,C 40) 1.3964 -0.000115 0.0003 1.3967 |
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53. B(C 41,C 36) 1.4347 -0.000021 0.0003 1.4350 |
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54. B(C 42,C 41) 1.4270 0.000101 -0.0004 1.4266 |
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55. B(C 42,C 30) 1.3990 -0.000184 0.0010 1.4000 |
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56. B(C 42,C 22) 1.4260 0.000085 -0.0001 1.4259 |
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57. B(H 43,C 0) 1.0807 0.000005 -0.0001 1.0806 |
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58. B(H 44,C 1) 1.0799 0.000021 -0.0001 1.0797 |
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59. B(H 45,C 2) 1.1017 -0.000062 0.0002 1.1019 |
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60. B(H 46,C 3) 1.0915 -0.000013 0.0001 1.0917 |
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61. B(H 47,C 3) 1.0924 -0.000032 0.0001 1.0925 |
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62. B(H 48,C 4) 1.0996 0.000120 -0.0010 1.0986 |
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63. B(H 49,C 4) 1.0881 -0.000087 0.0003 1.0884 |
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64. B(H 50,C 7) 1.0919 0.000030 -0.0001 1.0918 |
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65. B(H 51,C 7) 1.0942 0.000045 -0.0003 1.0939 |
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66. B(H 52,C 8) 1.0920 0.000007 0.0000 1.0921 |
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67. B(H 53,C 8) 1.0925 -0.000037 0.0002 1.0927 |
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68. B(H 54,C 9) 1.0988 -0.000013 0.0002 1.0990 |
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69. B(H 55,C 9) 1.0898 -0.000026 0.0000 1.0898 |
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70. B(H 56,C 12) 1.0969 0.000011 0.0000 1.0969 |
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71. B(H 57,C 12) 1.0900 -0.000010 -0.0002 1.0898 |
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72. B(H 58,C 13) 1.0951 -0.000027 0.0001 1.0952 |
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73. B(H 59,C 13) 1.0939 0.000018 -0.0000 1.0939 |
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74. B(H 60,C 15) 1.0811 0.000006 -0.0000 1.0811 |
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75. B(H 61,C 16) 1.0810 0.000001 -0.0000 1.0810 |
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76. B(H 62,C 18) 1.0953 0.000017 -0.0001 1.0952 |
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77. B(H 63,C 18) 1.0934 -0.000018 0.0001 1.0935 |
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78. B(H 64,C 19) 1.0929 -0.000009 0.0001 1.0929 |
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79. B(H 65,C 19) 1.0953 0.000011 -0.0001 1.0952 |
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80. B(H 66,C 21) 1.0819 0.000008 -0.0000 1.0819 |
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81. B(H 67,C 23) 1.0812 0.000011 -0.0000 1.0812 |
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82. B(H 68,C 25) 1.0809 0.000008 -0.0000 1.0809 |
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83. B(H 69,C 26) 1.0809 -0.000005 -0.0000 1.0809 |
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84. B(H 70,C 33) 1.1018 0.000016 -0.0003 1.1015 |
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85. A(C 1,C 0,C 27) 120.32 0.000057 -0.12 120.20 |
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86. A(C 27,C 0,H 43) 118.24 0.000018 0.01 118.25 |
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87. A(C 1,C 0,H 43) 121.03 -0.000098 0.13 121.16 |
|
88. A(C 0,C 1,C 2) 119.67 0.000166 -0.15 119.52 |
|
89. A(C 0,C 1,H 44) 121.36 -0.000170 0.16 121.51 |
|
90. A(C 2,C 1,H 44) 118.44 -0.000049 0.04 118.48 |
|
91. A(C 33,C 2,H 45) 110.84 0.000764 -0.65 110.19 |
|
92. A(C 3,C 2,C 33) 109.43 -0.000396 0.31 109.74 |
|
93. A(C 1,C 2,H 45) 106.02 -0.000354 0.26 106.29 |
|
94. A(C 1,C 2,C 33) 103.33 -0.000392 0.38 103.71 |
|
95. A(C 1,C 2,C 3) 119.60 0.000516 -0.38 119.21 |
|
96. A(C 3,C 2,H 45) 107.48 -0.000058 0.01 107.49 |
|
97. A(C 2,C 3,C 4) 107.80 -0.000107 0.11 107.91 |
|
98. A(C 4,C 3,H 46) 109.19 -0.000487 0.37 109.56 |
|
99. A(C 2,C 3,H 47) 108.40 -0.000252 0.24 108.64 |
|
100. A(C 4,C 3,H 47) 111.05 0.000546 -0.43 110.62 |
|
101. A(C 2,C 3,H 46) 112.02 0.000293 -0.27 111.75 |
|
102. A(H 46,C 3,H 47) 108.41 0.000025 -0.03 108.37 |
|
103. A(C 3,C 4,H 48) 105.78 -0.000856 0.77 106.55 |
|
104. A(C 3,C 4,H 49) 114.14 0.000453 -0.61 113.53 |
|
105. A(C 5,C 4,H 48) 108.56 -0.000968 0.83 109.39 |
|
106. A(C 3,C 4,C 5) 104.76 0.000025 -0.05 104.71 |
|
107. A(H 48,C 4,H 49) 106.22 -0.000932 0.78 107.00 |
|
108. A(C 5,C 4,H 49) 116.81 0.001951 -1.49 115.31 |
|
109. A(C 4,C 5,C 6) 130.15 0.001273 -1.27 128.88 |
|
110. A(C 4,C 5,C 32) 106.40 -0.000995 0.82 107.22 |
|
111. A(C 6,C 5,C 32) 114.13 -0.000378 0.51 114.65 |
|
112. A(C 7,C 6,C 35) 109.61 -0.000228 0.28 109.89 |
|
113. A(C 5,C 6,C 35) 113.38 -0.000002 0.08 113.46 |
|
114. A(C 5,C 6,C 7) 123.83 -0.001156 0.94 124.77 |
|
115. A(C 6,C 7,H 51) 114.89 -0.000188 0.14 115.03 |
|
116. A(C 8,C 7,H 50) 109.81 -0.000010 0.06 109.87 |
|
117. A(C 6,C 7,H 50) 110.24 -0.000038 0.07 110.31 |
|
118. A(C 6,C 7,C 8) 101.57 0.000524 -0.49 101.08 |
|
119. A(H 50,C 7,H 51) 108.19 -0.000233 0.16 108.35 |
|
120. A(C 8,C 7,H 51) 112.00 -0.000014 0.01 112.01 |
|
121. A(C 7,C 8,C 9) 110.02 -0.000278 0.25 110.26 |
|
122. A(C 9,C 8,H 52) 109.47 0.000094 -0.10 109.38 |
|
123. A(C 7,C 8,H 52) 111.92 -0.000170 0.12 112.04 |
|
124. A(C 9,C 8,H 53) 110.00 0.000128 -0.08 109.93 |
|
125. A(H 52,C 8,H 53) 108.19 0.000093 -0.09 108.10 |
|
126. A(C 7,C 8,H 53) 107.19 0.000145 -0.11 107.08 |
|
127. A(C 8,C 9,H 55) 111.50 0.000268 -0.36 111.14 |
|
128. A(C 10,C 9,H 55) 115.56 0.000002 -0.05 115.52 |
|
129. A(C 8,C 9,C 10) 113.01 -0.000151 0.25 113.26 |
|
130. A(C 10,C 9,H 54) 101.84 -0.000216 0.17 102.01 |
|
131. A(C 8,C 9,H 54) 106.66 0.000053 0.02 106.68 |
|
132. A(H 54,C 9,H 55) 107.23 0.000010 -0.02 107.21 |
|
133. A(C 11,C 10,C 35) 116.55 -0.000639 0.55 117.10 |
|
134. A(C 9,C 10,C 35) 116.03 -0.000454 0.40 116.43 |
|
135. A(C 9,C 10,C 11) 122.98 0.000140 -0.02 122.96 |
|
136. A(C 10,C 11,C 37) 119.91 -0.000016 0.06 119.96 |
|
137. A(C 12,C 11,C 37) 121.48 -0.000040 -0.03 121.45 |
|
138. A(C 10,C 11,C 12) 118.50 -0.000092 0.10 118.60 |
|
139. A(H 56,C 12,H 57) 106.32 -0.000143 0.12 106.44 |
|
140. A(C 13,C 12,H 57) 109.58 0.000119 -0.13 109.45 |
|
141. A(C 11,C 12,C 13) 116.20 0.000115 -0.07 116.13 |
|
142. A(C 11,C 12,H 57) 109.31 -0.000265 0.21 109.51 |
|
143. A(C 13,C 12,H 56) 108.82 0.000035 -0.01 108.82 |
|
144. A(C 11,C 12,H 56) 106.12 0.000118 -0.12 106.01 |
|
145. A(C 12,C 13,C 14) 115.21 0.000029 -0.03 115.18 |
|
146. A(H 58,C 13,H 59) 106.45 -0.000007 0.00 106.45 |
|
147. A(C 12,C 13,H 59) 108.92 0.000119 -0.06 108.86 |
|
148. A(C 14,C 13,H 59) 107.70 -0.000138 0.09 107.79 |
|
149. A(C 14,C 13,H 58) 108.05 0.000060 -0.04 108.01 |
|
150. A(C 12,C 13,H 58) 110.14 -0.000068 0.03 110.17 |
|
151. A(C 13,C 14,C 15) 117.41 0.000007 -0.01 117.40 |
|
152. A(C 15,C 14,C 38) 119.75 -0.000016 0.03 119.78 |
|
153. A(C 13,C 14,C 38) 122.78 0.000003 -0.02 122.77 |
|
154. A(C 14,C 15,C 16) 120.83 0.000032 -0.02 120.80 |
|
155. A(C 16,C 15,H 60) 119.80 -0.000034 0.02 119.82 |
|
156. A(C 14,C 15,H 60) 119.37 0.000003 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.83 -0.000020 0.01 119.84 |
|
158. A(C 17,C 16,H 61) 119.50 0.000024 -0.01 119.49 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000004 -0.00 120.66 |
|
160. A(C 18,C 17,C 39) 123.03 -0.000084 0.06 123.09 |
|
161. A(C 16,C 17,C 39) 119.57 -0.000002 0.01 119.58 |
|
162. A(C 16,C 17,C 18) 117.37 0.000083 -0.07 117.30 |
|
163. A(C 19,C 18,H 62) 108.79 -0.000094 0.08 108.87 |
|
164. A(C 19,C 18,H 63) 110.14 0.000074 -0.07 110.07 |
|
165. A(H 62,C 18,H 63) 106.22 -0.000016 0.02 106.24 |
|
166. A(C 17,C 18,H 63) 108.39 0.000087 -0.08 108.32 |
|
167. A(C 17,C 18,H 62) 106.56 -0.000095 0.07 106.63 |
|
168. A(C 17,C 18,C 19) 116.23 0.000034 -0.02 116.22 |
|
169. A(C 20,C 19,H 65) 106.63 -0.000075 0.04 106.67 |
|
170. A(C 20,C 19,H 64) 108.24 0.000037 -0.05 108.19 |
|
171. A(C 18,C 19,C 20) 116.34 0.000037 -0.01 116.33 |
|
172. A(C 18,C 19,H 64) 110.01 0.000101 -0.08 109.93 |
|
173. A(H 64,C 19,H 65) 106.28 -0.000013 0.01 106.29 |
|
174. A(C 18,C 19,H 65) 108.85 -0.000098 0.08 108.93 |
|
175. A(C 19,C 20,C 21) 117.69 0.000083 -0.04 117.64 |
|
176. A(C 21,C 20,C 40) 120.25 0.000064 -0.05 120.19 |
|
177. A(C 19,C 20,C 40) 122.01 -0.000148 0.10 122.10 |
|
178. A(C 20,C 21,C 22) 122.30 0.000013 0.00 122.30 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000030 -0.00 117.95 |
|
180. A(C 20,C 21,H 66) 119.69 0.000020 -0.01 119.68 |
|
181. A(C 21,C 22,C 23) 121.52 0.000175 -0.10 121.42 |
|
182. A(C 23,C 22,C 42) 120.48 -0.000057 0.01 120.49 |
|
183. A(C 21,C 22,C 42) 117.93 -0.000112 0.08 118.02 |
|
184. A(C 22,C 23,C 24) 121.39 0.000047 -0.01 121.38 |
|
185. A(C 24,C 23,H 67) 119.40 -0.000011 -0.01 119.39 |
|
186. A(C 22,C 23,H 67) 119.06 -0.000023 0.01 119.07 |
|
187. A(C 23,C 24,C 29) 118.39 -0.000079 0.05 118.44 |
|
188. A(C 23,C 24,C 25) 123.20 0.000200 -0.14 123.06 |
|
189. A(C 25,C 24,C 29) 118.35 -0.000109 0.08 118.43 |
|
190. A(C 24,C 25,C 26) 121.72 0.000122 -0.09 121.63 |
|
191. A(C 26,C 25,H 68) 120.12 -0.000038 0.06 120.17 |
|
192. A(C 24,C 25,H 68) 118.02 -0.000086 0.04 118.06 |
|
193. A(C 25,C 26,C 27) 120.19 -0.000041 0.01 120.19 |
|
194. A(C 27,C 26,H 69) 119.34 0.000027 -0.05 119.30 |
|
195. A(C 25,C 26,H 69) 120.46 0.000013 0.04 120.50 |
|
196. A(C 26,C 27,C 28) 118.34 -0.000066 0.10 118.44 |
|
197. A(C 0,C 27,C 28) 116.74 -0.000194 0.22 116.96 |
|
198. A(C 0,C 27,C 26) 124.20 0.000220 -0.28 123.92 |
|
199. A(C 29,C 28,C 33) 121.00 -0.000060 0.03 121.03 |
|
200. A(C 27,C 28,C 33) 115.92 -0.000055 0.09 116.01 |
|
201. A(C 27,C 28,C 29) 122.81 0.000163 -0.16 122.65 |
|
202. A(C 28,C 29,C 30) 121.03 0.000021 -0.01 121.02 |
|
203. A(C 24,C 29,C 30) 120.74 0.000028 -0.04 120.70 |
|
204. A(C 24,C 29,C 28) 117.98 -0.000010 0.01 117.99 |
|
205. A(C 31,C 30,C 42) 120.11 0.000034 -0.02 120.09 |
|
206. A(C 29,C 30,C 42) 119.87 0.000088 -0.04 119.83 |
|
207. A(C 29,C 30,C 31) 119.95 -0.000086 0.03 119.97 |
|
208. A(C 32,C 31,C 34) 122.38 0.000073 0.05 122.42 |
|
209. A(C 30,C 31,C 34) 118.84 0.000046 -0.12 118.71 |
|
210. A(C 30,C 31,C 32) 118.77 -0.000141 0.10 118.88 |
|
211. A(C 31,C 32,C 33) 123.54 0.000147 -0.10 123.44 |
|
212. A(C 5,C 32,C 33) 120.77 0.000294 -0.08 120.68 |
|
213. A(C 5,C 32,C 31) 107.81 -0.000200 0.05 107.87 |
|
214. A(C 28,C 33,C 32) 113.91 0.000047 0.03 113.94 |
|
215. A(C 2,C 33,C 32) 112.44 0.000243 -0.24 112.20 |
|
216. A(C 2,C 33,C 28) 105.64 0.000203 -0.23 105.41 |
|
217. A(C 32,C 33,H 70) 109.31 -0.000122 0.09 109.40 |
|
218. A(C 28,C 33,H 70) 110.00 0.000080 -0.05 109.95 |
|
219. A(C 2,C 33,H 70) 105.14 -0.000484 0.40 105.54 |
|
220. A(C 35,C 34,C 36) 118.34 0.000108 -0.07 118.27 |
|
221. A(C 31,C 34,C 36) 119.60 -0.000159 0.17 119.78 |
|
222. A(C 31,C 34,C 35) 121.10 -0.000105 0.02 121.13 |
|
223. A(C 10,C 35,C 34) 120.08 -0.000206 0.25 120.33 |
|
224. A(C 6,C 35,C 34) 110.96 -0.000239 0.11 111.07 |
|
225. A(C 6,C 35,C 10) 122.78 -0.000116 0.11 122.89 |
|
226. A(C 37,C 36,C 41) 120.13 0.000001 0.01 120.14 |
|
227. A(C 34,C 36,C 41) 120.50 0.000135 -0.09 120.42 |
|
228. A(C 34,C 36,C 37) 119.32 -0.000157 0.10 119.42 |
|
229. A(C 36,C 37,C 38) 119.26 0.000055 -0.02 119.24 |
|
230. A(C 11,C 37,C 38) 120.33 0.000038 -0.03 120.31 |
|
231. A(C 11,C 37,C 36) 119.70 -0.000148 0.10 119.80 |
|
232. A(C 37,C 38,C 39) 119.82 -0.000062 0.04 119.86 |
|
233. A(C 14,C 38,C 39) 119.29 -0.000008 -0.01 119.28 |
|
234. A(C 14,C 38,C 37) 120.68 0.000054 -0.02 120.66 |
|
235. A(C 38,C 39,C 40) 119.96 0.000010 -0.03 119.93 |
|
236. A(C 17,C 39,C 40) 120.14 0.000004 0.02 120.16 |
|
237. A(C 17,C 39,C 38) 119.69 -0.000018 0.01 119.70 |
|
238. A(C 39,C 40,C 41) 120.07 -0.000000 0.02 120.10 |
|
239. A(C 20,C 40,C 41) 119.49 -0.000056 0.03 119.53 |
|
240. A(C 20,C 40,C 39) 120.29 0.000049 -0.05 120.24 |
|
241. A(C 40,C 41,C 42) 120.14 -0.000021 0.04 120.18 |
|
242. A(C 36,C 41,C 42) 119.62 0.000053 -0.05 119.57 |
|
243. A(C 36,C 41,C 40) 120.23 -0.000026 -0.00 120.23 |
|
244. A(C 30,C 42,C 41) 121.19 -0.000102 0.09 121.28 |
|
245. A(C 22,C 42,C 41) 119.75 0.000095 -0.10 119.65 |
|
246. A(C 22,C 42,C 30) 119.07 0.000006 0.00 119.07 |
|
247. D(C 2,C 1,C 0,C 27) 4.89 0.000563 -0.41 4.48 |
|
248. D(H 44,C 1,C 0,C 27) -166.52 0.000983 -0.91 -167.43 |
|
249. D(H 44,C 1,C 0,H 43) 6.04 0.000773 -0.71 5.33 |
|
250. D(C 2,C 1,C 0,H 43) 177.45 0.000353 -0.21 177.24 |
|
251. D(C 3,C 2,C 1,H 44) -27.92 -0.001544 1.45 -26.47 |
|
252. D(C 33,C 2,C 1,C 0) 38.56 -0.000612 0.47 39.03 |
|
253. D(C 33,C 2,C 1,H 44) -149.78 -0.001031 0.97 -148.81 |
|
254. D(H 45,C 2,C 1,H 44) 93.58 -0.001567 1.43 95.00 |
|
255. D(H 45,C 2,C 1,C 0) -78.09 -0.001149 0.93 -77.16 |
|
256. D(C 3,C 2,C 1,C 0) 160.41 -0.001126 0.95 161.36 |
|
257. D(H 46,C 3,C 2,C 33) -178.55 0.001091 -0.80 -179.35 |
|
258. D(C 4,C 3,C 2,C 33) -58.41 0.000596 -0.43 -58.84 |
|
259. D(C 4,C 3,C 2,C 1) -177.20 0.001091 -0.94 -178.13 |
|
260. D(H 47,C 3,C 2,C 33) 61.88 0.001046 -0.76 61.13 |
|
261. D(H 46,C 3,C 2,C 1) 62.66 0.001586 -1.31 61.35 |
|
262. D(H 47,C 3,C 2,H 45) -177.68 0.001705 -1.36 -179.03 |
|
263. D(C 4,C 3,C 2,H 45) 62.03 0.001255 -1.03 61.00 |
|
264. D(H 47,C 3,C 2,C 1) -56.91 0.001541 -1.26 -58.17 |
|
265. D(H 46,C 3,C 2,H 45) -58.11 0.001750 -1.40 -59.51 |
|
266. D(H 48,C 4,C 3,C 2) -41.80 0.002166 -1.92 -43.72 |
|
267. D(C 5,C 4,C 3,C 2) 72.81 0.000732 -0.71 72.10 |
|
268. D(H 48,C 4,C 3,H 47) -160.40 0.002223 -2.02 -162.43 |
|
269. D(H 49,C 4,C 3,C 2) -158.20 0.003609 -3.02 -161.22 |
|
270. D(H 49,C 4,C 3,H 46) -36.29 0.003609 -3.05 -39.34 |
|
271. D(H 49,C 4,C 3,H 47) 83.19 0.003666 -3.12 80.07 |
|
272. D(C 5,C 4,C 3,H 46) -165.28 0.000733 -0.75 -166.02 |
|
273. D(C 5,C 4,C 3,H 47) -45.79 0.000790 -0.82 -46.61 |
|
274. D(H 48,C 4,C 3,H 46) 80.11 0.002166 -1.96 78.16 |
|
275. D(C 6,C 5,C 4,H 48) -97.36 -0.001726 1.49 -95.87 |
|
276. D(C 6,C 5,C 4,H 49) 22.62 -0.002375 2.18 24.80 |
|
277. D(C 6,C 5,C 4,C 3) 149.99 -0.000352 0.30 150.29 |
|
278. D(C 32,C 5,C 4,H 48) 46.35 -0.002243 1.97 48.32 |
|
279. D(C 32,C 5,C 4,H 49) 166.32 -0.002892 2.66 168.99 |
|
280. D(C 32,C 5,C 4,C 3) -66.31 -0.000868 0.79 -65.52 |
|
281. D(C 35,C 6,C 5,C 4) 75.41 -0.001436 1.12 76.54 |
|
282. D(C 35,C 6,C 5,C 32) -66.10 -0.000779 0.59 -65.51 |
|
283. D(C 7,C 6,C 5,C 4) -147.70 -0.003410 2.86 -144.84 |
|
284. D(C 7,C 6,C 5,C 32) 70.78 -0.002752 2.33 73.11 |
|
285. D(H 51,C 7,C 6,C 35) 56.55 0.000762 -0.82 55.73 |
|
286. D(H 50,C 7,C 6,C 5) 40.84 0.002096 -2.03 38.81 |
|
287. D(C 8,C 7,C 6,C 35) -64.54 0.000529 -0.57 -65.11 |
|
288. D(C 8,C 7,C 6,C 5) 157.22 0.002338 -2.15 155.06 |
|
289. D(H 51,C 7,C 6,C 5) -81.69 0.002572 -2.40 -84.09 |
|
290. D(H 50,C 7,C 6,C 35) 179.09 0.000286 -0.45 178.64 |
|
291. D(H 53,C 8,C 7,H 51) -172.63 -0.000306 0.25 -172.38 |
|
292. D(H 53,C 8,C 7,H 50) 67.15 0.000004 -0.00 67.15 |
|
293. D(H 52,C 8,C 7,H 51) 68.90 -0.000412 0.36 69.26 |
|
294. D(H 52,C 8,C 7,C 6) -168.01 -0.000321 0.23 -167.78 |
|
295. D(H 52,C 8,C 7,H 50) -51.32 -0.000103 0.11 -51.21 |
|
296. D(C 9,C 8,C 7,H 51) -53.04 -0.000222 0.23 -52.82 |
|
297. D(H 53,C 8,C 7,C 6) -49.54 -0.000215 0.11 -49.42 |
|
298. D(C 9,C 8,C 7,H 50) -173.26 0.000088 -0.02 -173.29 |
|
299. D(C 9,C 8,C 7,C 6) 70.05 -0.000131 0.09 70.14 |
|
300. D(H 55,C 9,C 8,H 53) -64.82 -0.001633 1.59 -63.23 |
|
301. D(H 55,C 9,C 8,C 7) 177.33 -0.001719 1.62 178.94 |
|
302. D(H 55,C 9,C 8,H 52) 53.95 -0.001385 1.37 55.32 |
|
303. D(H 54,C 9,C 8,H 52) -62.81 -0.001571 1.57 -61.23 |
|
304. D(H 54,C 9,C 8,H 53) 178.43 -0.001819 1.79 180.22 |
|
305. D(C 10,C 9,C 8,H 53) 67.34 -0.001519 1.45 68.79 |
|
306. D(H 54,C 9,C 8,C 7) 60.57 -0.001905 1.82 62.39 |
|
307. D(C 10,C 9,C 8,H 52) -173.90 -0.001271 1.23 -172.66 |
|
308. D(C 10,C 9,C 8,C 7) -50.52 -0.001606 1.48 -49.04 |
|
309. D(C 11,C 10,C 9,C 8) 179.44 0.000595 -0.57 178.87 |
|
310. D(C 11,C 10,C 9,H 54) 65.41 0.000717 -0.80 64.60 |
|
311. D(C 35,C 10,C 9,H 55) 154.06 0.003504 -3.22 150.83 |
|
312. D(C 35,C 10,C 9,C 8) 23.93 0.003257 -2.95 20.98 |
|
313. D(C 11,C 10,C 9,H 55) -50.43 0.000842 -0.85 -51.28 |
|
314. D(C 35,C 10,C 9,H 54) -90.11 0.003379 -3.18 -93.29 |
|
315. D(C 37,C 11,C 10,C 35) 24.34 0.002888 -2.47 21.87 |
|
316. D(C 37,C 11,C 10,C 9) -131.05 0.005520 -4.85 -135.90 |
|
317. D(C 12,C 11,C 10,C 35) -159.60 0.000502 -0.47 -160.07 |
|
318. D(C 12,C 11,C 10,C 9) 45.00 0.003133 -2.85 42.15 |
|
319. D(H 57,C 12,C 11,C 37) 146.03 -0.000562 0.44 146.46 |
|
320. D(H 57,C 12,C 11,C 10) -29.96 0.001863 -1.60 -31.56 |
|
321. D(H 56,C 12,C 11,C 37) -99.69 -0.000794 0.62 -99.07 |
|
322. D(H 56,C 12,C 11,C 10) 84.32 0.001631 -1.42 82.90 |
|
323. D(C 13,C 12,C 11,C 37) 21.41 -0.000588 0.48 21.89 |
|
324. D(C 13,C 12,C 11,C 10) -154.58 0.001837 -1.55 -156.13 |
|
325. D(H 59,C 13,C 12,H 56) -20.65 0.000944 -0.86 -21.51 |
|
326. D(H 58,C 13,C 12,H 57) -21.18 0.000835 -0.78 -21.95 |
|
327. D(H 58,C 13,C 12,H 56) -137.05 0.000922 -0.85 -137.89 |
|
328. D(H 58,C 13,C 12,C 11) 103.30 0.000665 -0.65 102.65 |
|
329. D(H 59,C 13,C 12,C 11) -140.30 0.000686 -0.66 -140.97 |
|
330. D(C 14,C 13,C 12,H 57) -143.68 0.000788 -0.73 -144.41 |
|
331. D(C 14,C 13,C 12,H 56) 100.45 0.000875 -0.80 99.65 |
|
332. D(H 59,C 13,C 12,H 57) 95.22 0.000857 -0.79 94.43 |
|
333. D(C 14,C 13,C 12,C 11) -19.20 0.000618 -0.60 -19.81 |
|
334. D(C 38,C 14,C 13,H 58) -114.65 -0.000309 0.40 -114.25 |
|
335. D(C 38,C 14,C 13,H 59) 130.72 -0.000261 0.37 131.09 |
|
336. D(C 15,C 14,C 13,H 58) 62.71 -0.000462 0.49 63.19 |
|
337. D(C 15,C 14,C 13,H 59) -51.92 -0.000414 0.46 -51.46 |
|
338. D(C 38,C 14,C 13,C 12) 8.96 -0.000331 0.39 9.35 |
|
339. D(C 15,C 14,C 13,C 12) -173.68 -0.000484 0.48 -173.20 |
|
340. D(H 60,C 15,C 14,C 38) 178.35 -0.000113 0.09 178.43 |
|
341. D(H 60,C 15,C 14,C 13) 0.91 0.000035 0.01 0.91 |
|
342. D(C 16,C 15,C 14,C 38) -2.13 -0.000030 0.04 -2.09 |
|
343. D(C 16,C 15,C 14,C 13) -179.57 0.000118 -0.04 -179.61 |
|
344. D(H 61,C 16,C 15,C 14) -177.70 0.000110 -0.12 -177.82 |
|
345. D(C 17,C 16,C 15,H 60) -178.06 0.000166 -0.11 -178.17 |
|
346. D(C 17,C 16,C 15,C 14) 2.42 0.000082 -0.06 2.36 |
|
347. D(H 61,C 16,C 15,H 60) 1.82 0.000194 -0.17 1.65 |
|
348. D(C 39,C 17,C 16,H 61) -178.90 -0.000007 0.01 -178.88 |
|
349. D(C 39,C 17,C 16,C 15) 0.99 0.000020 -0.04 0.94 |
|
350. D(C 18,C 17,C 16,H 61) 2.98 0.000131 -0.14 2.84 |
|
351. D(C 18,C 17,C 16,C 15) -177.14 0.000158 -0.20 -177.34 |
|
352. D(H 63,C 18,C 17,C 39) 133.34 0.000643 -0.60 132.74 |
|
353. D(H 62,C 18,C 17,C 39) -112.71 0.000618 -0.58 -113.29 |
|
354. D(H 62,C 18,C 17,C 16) 65.35 0.000477 -0.43 64.92 |
|
355. D(H 63,C 18,C 17,C 16) -48.60 0.000502 -0.45 -49.06 |
|
356. D(C 19,C 18,C 17,C 39) 8.70 0.000447 -0.44 8.26 |
|
357. D(C 19,C 18,C 17,C 16) -173.24 0.000305 -0.28 -173.53 |
|
358. D(H 65,C 19,C 18,H 63) 119.46 -0.000192 0.19 119.65 |
|
359. D(H 65,C 19,C 18,C 17) -116.80 0.000013 0.02 -116.78 |
|
360. D(H 64,C 19,C 18,H 63) 3.39 -0.000178 0.17 3.56 |
|
361. D(H 64,C 19,C 18,H 62) -112.66 -0.000145 0.14 -112.52 |
|
362. D(H 64,C 19,C 18,C 17) 127.13 0.000028 -0.00 127.12 |
|
363. D(C 20,C 19,C 18,H 63) -120.11 -0.000341 0.31 -119.80 |
|
364. D(H 65,C 19,C 18,H 62) 3.42 -0.000160 0.16 3.58 |
|
365. D(C 20,C 19,C 18,H 62) 123.84 -0.000309 0.28 124.13 |
|
366. D(C 20,C 19,C 18,C 17) 3.63 -0.000135 0.14 3.76 |
|
367. D(C 40,C 20,C 19,H 65) 108.26 -0.000390 0.36 108.62 |
|
368. D(C 40,C 20,C 19,H 64) -137.75 -0.000424 0.37 -137.38 |
|
369. D(C 40,C 20,C 19,C 18) -13.34 -0.000231 0.22 -13.12 |
|
370. D(C 21,C 20,C 19,H 65) -68.98 -0.000384 0.32 -68.66 |
|
371. D(C 21,C 20,C 19,H 64) 45.01 -0.000418 0.34 45.34 |
|
372. D(C 21,C 20,C 19,C 18) 169.42 -0.000225 0.18 169.60 |
|
373. D(C 22,C 21,C 20,C 19) 174.57 0.000258 -0.18 174.39 |
|
374. D(H 66,C 21,C 20,C 40) 179.99 0.000190 -0.19 179.79 |
|
375. D(H 66,C 21,C 20,C 19) -2.72 0.000178 -0.15 -2.87 |
|
376. D(C 22,C 21,C 20,C 40) -2.72 0.000269 -0.22 -2.94 |
|
377. D(C 42,C 22,C 21,H 66) 176.64 -0.000474 0.42 177.05 |
|
378. D(C 42,C 22,C 21,C 20) -0.70 -0.000553 0.44 -0.26 |
|
379. D(C 23,C 22,C 21,H 66) -0.49 -0.000604 0.52 0.03 |
|
380. D(C 23,C 22,C 21,C 20) -177.83 -0.000683 0.54 -177.28 |
|
381. D(H 67,C 23,C 22,C 42) -177.74 0.000268 -0.26 -178.00 |
|
382. D(H 67,C 23,C 22,C 21) -0.68 0.000400 -0.36 -1.04 |
|
383. D(C 24,C 23,C 22,C 42) -2.06 0.000454 -0.37 -2.42 |
|
384. D(C 24,C 23,C 22,C 21) 175.00 0.000586 -0.47 174.53 |
|
385. D(C 29,C 24,C 23,H 67) 177.55 -0.000532 0.46 178.01 |
|
386. D(C 29,C 24,C 23,C 22) 1.88 -0.000718 0.58 2.46 |
|
387. D(C 25,C 24,C 23,H 67) 0.56 -0.000789 0.69 1.25 |
|
388. D(C 25,C 24,C 23,C 22) -175.11 -0.000975 0.80 -174.30 |
|
389. D(H 68,C 25,C 24,C 29) 178.33 0.000451 -0.39 177.94 |
|
390. D(H 68,C 25,C 24,C 23) -4.68 0.000708 -0.62 -5.30 |
|
391. D(C 26,C 25,C 24,C 29) -6.02 0.000428 -0.36 -6.37 |
|
392. D(C 26,C 25,C 24,C 23) 170.97 0.000686 -0.59 170.39 |
|
393. D(H 69,C 26,C 25,H 68) -1.47 -0.000559 0.49 -0.98 |
|
394. D(H 69,C 26,C 25,C 24) -177.03 -0.000535 0.45 -176.58 |
|
395. D(C 27,C 26,C 25,H 68) 177.29 -0.000588 0.48 177.77 |
|
396. D(C 27,C 26,C 25,C 24) 1.72 -0.000564 0.45 2.18 |
|
397. D(C 28,C 27,C 26,H 69) -175.81 0.000118 -0.09 -175.90 |
|
398. D(C 28,C 27,C 26,C 25) 5.42 0.000147 -0.09 5.33 |
|
399. D(C 0,C 27,C 26,H 69) 14.22 0.000419 -0.40 13.82 |
|
400. D(C 0,C 27,C 26,C 25) -164.55 0.000448 -0.40 -164.95 |
|
401. D(C 28,C 27,C 0,H 43) 165.99 0.000064 -0.12 165.88 |
|
402. D(C 28,C 27,C 0,C 1) -21.24 -0.000149 0.09 -21.15 |
|
403. D(C 26,C 27,C 0,H 43) -23.90 -0.000221 0.19 -23.71 |
|
404. D(C 26,C 27,C 0,C 1) 148.86 -0.000435 0.39 149.26 |
|
405. D(C 33,C 28,C 27,C 26) 177.49 -0.000121 0.06 177.55 |
|
406. D(C 33,C 28,C 27,C 0) -11.79 -0.000359 0.29 -11.50 |
|
407. D(C 29,C 28,C 27,C 26) -8.44 0.000408 -0.37 -8.81 |
|
408. D(C 29,C 28,C 27,C 0) 162.28 0.000170 -0.14 162.14 |
|
409. D(C 30,C 29,C 28,C 33) 3.63 -0.000419 0.38 4.01 |
|
410. D(C 30,C 29,C 28,C 27) -170.14 -0.000976 0.82 -169.32 |
|
411. D(C 24,C 29,C 28,C 33) 177.89 0.000023 0.01 177.90 |
|
412. D(C 24,C 29,C 28,C 27) 4.12 -0.000533 0.46 4.57 |
|
413. D(C 30,C 29,C 24,C 25) 177.39 0.000559 -0.46 176.92 |
|
414. D(C 30,C 29,C 24,C 23) 0.25 0.000306 -0.24 0.01 |
|
415. D(C 28,C 29,C 24,C 25) 3.11 0.000119 -0.10 3.01 |
|
416. D(C 28,C 29,C 24,C 23) -174.03 -0.000135 0.13 -173.90 |
|
417. D(C 42,C 30,C 29,C 28) 171.89 0.000825 -0.69 171.20 |
|
418. D(C 42,C 30,C 29,C 24) -2.21 0.000372 -0.31 -2.53 |
|
419. D(C 31,C 30,C 29,C 28) -4.90 0.000104 -0.10 -5.00 |
|
420. D(C 31,C 30,C 29,C 24) -179.00 -0.000349 0.27 -178.73 |
|
421. D(C 34,C 31,C 30,C 42) 0.48 0.000354 -0.26 0.22 |
|
422. D(C 34,C 31,C 30,C 29) 177.26 0.001078 -0.86 176.40 |
|
423. D(C 32,C 31,C 30,C 42) 179.16 -0.000701 0.63 179.79 |
|
424. D(C 32,C 31,C 30,C 29) -4.06 0.000023 0.04 -4.02 |
|
425. D(C 33,C 32,C 31,C 34) -166.66 -0.000864 0.60 -166.06 |
|
426. D(C 33,C 32,C 31,C 30) 14.70 0.000230 -0.32 14.38 |
|
427. D(C 5,C 32,C 31,C 34) -17.61 -0.000357 0.43 -17.17 |
|
428. D(C 5,C 32,C 31,C 30) 163.76 0.000738 -0.49 163.27 |
|
429. D(C 33,C 32,C 5,C 6) -156.04 0.001220 -0.99 -157.03 |
|
430. D(C 33,C 32,C 5,C 4) 53.68 0.000912 -0.67 53.01 |
|
431. D(C 31,C 32,C 5,C 6) 53.87 0.000778 -0.75 53.12 |
|
432. D(C 31,C 32,C 5,C 4) -96.41 0.000470 -0.43 -96.84 |
|
433. D(H 70,C 33,C 32,C 5) 75.96 -0.001006 0.71 76.67 |
|
434. D(C 28,C 33,C 32,C 31) -15.28 -0.000540 0.57 -14.72 |
|
435. D(C 28,C 33,C 32,C 5) -160.56 -0.000961 0.77 -159.78 |
|
436. D(C 2,C 33,C 32,C 5) -40.42 -0.000476 0.32 -40.10 |
|
437. D(H 70,C 33,C 28,C 29) 128.89 0.000531 -0.43 128.46 |
|
438. D(H 70,C 33,C 28,C 27) -56.92 0.001064 -0.87 -57.80 |
|
439. D(C 32,C 33,C 28,C 29) 5.78 0.000595 -0.56 5.22 |
|
440. D(C 32,C 33,C 28,C 27) 179.96 0.001128 -1.00 178.96 |
|
441. D(C 2,C 33,C 28,C 29) -118.12 0.000111 -0.11 -118.24 |
|
442. D(C 2,C 33,C 28,C 27) 56.06 0.000644 -0.55 55.51 |
|
443. D(H 70,C 33,C 2,H 45) 163.36 -0.000327 0.31 163.67 |
|
444. D(H 70,C 33,C 2,C 3) -78.28 -0.000181 0.13 -78.14 |
|
445. D(H 70,C 33,C 2,C 1) 50.17 -0.000039 0.09 50.26 |
|
446. D(C 32,C 33,C 2,H 45) -77.79 -0.000644 0.54 -77.26 |
|
447. D(C 32,C 33,C 2,C 3) 40.57 -0.000498 0.36 40.93 |
|
448. D(C 2,C 33,C 32,C 31) 104.86 -0.000055 0.12 104.97 |
|
449. D(C 32,C 33,C 2,C 1) 169.02 -0.000356 0.31 169.33 |
|
450. D(C 28,C 33,C 2,H 45) 47.02 -0.000290 0.28 47.30 |
|
451. D(C 28,C 33,C 2,C 3) 165.39 -0.000145 0.10 165.49 |
|
452. D(H 70,C 33,C 32,C 31) -138.77 -0.000585 0.51 -138.27 |
|
453. D(C 28,C 33,C 2,C 1) -66.16 -0.000002 0.06 -66.11 |
|
454. D(C 36,C 34,C 31,C 32) -176.25 0.000721 -0.62 -176.87 |
|
455. D(C 36,C 34,C 31,C 30) 2.38 -0.000376 0.31 2.69 |
|
456. D(C 35,C 34,C 31,C 32) -7.58 -0.000188 0.14 -7.45 |
|
457. D(C 35,C 34,C 31,C 30) 171.05 -0.001285 1.07 172.12 |
|
458. D(C 10,C 35,C 34,C 31) -153.83 0.001513 -1.31 -155.13 |
|
459. D(C 6,C 35,C 34,C 36) 168.10 -0.000576 0.48 168.58 |
|
460. D(C 6,C 35,C 34,C 31) -0.71 0.000351 -0.30 -1.01 |
|
461. D(C 34,C 35,C 10,C 11) -29.05 -0.002211 1.90 -27.15 |
|
462. D(C 34,C 35,C 10,C 9) 128.08 -0.004504 3.97 132.05 |
|
463. D(C 6,C 35,C 10,C 11) -178.90 -0.000870 0.77 -178.13 |
|
464. D(C 6,C 35,C 10,C 9) -21.77 -0.003162 2.84 -18.93 |
|
465. D(C 34,C 35,C 6,C 7) -107.79 0.002295 -1.95 -109.74 |
|
466. D(C 34,C 35,C 6,C 5) 35.15 0.000180 -0.16 34.99 |
|
467. D(C 10,C 35,C 6,C 7) 44.47 0.001066 -0.86 43.61 |
|
468. D(C 10,C 35,C 34,C 36) 14.98 0.000586 -0.53 14.46 |
|
469. D(C 10,C 35,C 6,C 5) -172.59 -0.001050 0.93 -171.66 |
|
470. D(C 41,C 36,C 34,C 35) -173.46 0.001118 -0.95 -174.41 |
|
471. D(C 41,C 36,C 34,C 31) -4.48 0.000211 -0.21 -4.69 |
|
472. D(C 37,C 36,C 34,C 35) 4.12 0.000536 -0.44 3.69 |
|
473. D(C 37,C 36,C 34,C 31) 173.10 -0.000371 0.31 173.41 |
|
474. D(C 38,C 37,C 36,C 34) -178.97 0.000464 -0.43 -179.40 |
|
475. D(C 11,C 37,C 36,C 41) 168.99 -0.000478 0.43 169.43 |
|
476. D(C 11,C 37,C 36,C 34) -8.60 0.000099 -0.08 -8.68 |
|
477. D(C 38,C 37,C 11,C 12) -11.58 0.000192 -0.09 -11.68 |
|
478. D(C 38,C 37,C 11,C 10) 164.35 -0.002270 1.95 166.30 |
|
479. D(C 36,C 37,C 11,C 12) 178.15 0.000559 -0.45 177.71 |
|
480. D(C 38,C 37,C 36,C 41) -1.37 -0.000113 0.08 -1.29 |
|
481. D(C 36,C 37,C 11,C 10) -5.91 -0.001902 1.59 -4.32 |
|
482. D(C 39,C 38,C 37,C 36) -4.53 -0.000023 0.04 -4.49 |
|
483. D(C 39,C 38,C 37,C 11) -174.83 0.000362 -0.33 -175.16 |
|
484. D(C 14,C 38,C 37,C 36) 170.11 -0.000222 0.21 170.32 |
|
485. D(C 14,C 38,C 37,C 11) -0.20 0.000164 -0.15 -0.35 |
|
486. D(C 39,C 38,C 14,C 15) -1.49 -0.000120 0.09 -1.41 |
|
487. D(C 39,C 38,C 14,C 13) 175.81 -0.000276 0.17 175.98 |
|
488. D(C 37,C 38,C 14,C 15) -176.16 0.000081 -0.09 -176.25 |
|
489. D(C 37,C 38,C 14,C 13) 1.14 -0.000075 -0.01 1.14 |
|
490. D(C 40,C 39,C 38,C 14) -169.88 0.000266 -0.24 -170.12 |
|
491. D(C 17,C 39,C 38,C 37) 179.55 0.000025 -0.02 179.53 |
|
492. D(C 17,C 39,C 38,C 14) 4.84 0.000218 -0.19 4.64 |
|
493. D(C 40,C 39,C 17,C 18) -11.86 -0.000359 0.36 -11.50 |
|
494. D(C 40,C 39,C 17,C 16) 170.12 -0.000216 0.21 170.33 |
|
495. D(C 38,C 39,C 17,C 18) 173.43 -0.000311 0.32 173.75 |
|
496. D(C 40,C 39,C 38,C 37) 4.83 0.000074 -0.06 4.77 |
|
497. D(C 38,C 39,C 17,C 16) -4.59 -0.000168 0.17 -4.42 |
|
498. D(C 41,C 40,C 20,C 21) 3.88 0.000226 -0.18 3.69 |
|
499. D(C 41,C 40,C 20,C 19) -173.30 0.000232 -0.22 -173.51 |
|
500. D(C 39,C 40,C 20,C 21) -171.81 0.000338 -0.29 -172.10 |
|
501. D(C 39,C 40,C 20,C 19) 11.02 0.000344 -0.32 10.70 |
|
502. D(C 41,C 40,C 39,C 38) 0.85 0.000015 -0.03 0.82 |
|
503. D(C 41,C 40,C 39,C 17) -173.84 0.000065 -0.08 -173.92 |
|
504. D(C 20,C 40,C 39,C 38) 176.51 -0.000100 0.07 176.58 |
|
505. D(C 20,C 40,C 39,C 17) 1.82 -0.000050 0.03 1.85 |
|
506. D(C 42,C 41,C 40,C 39) 174.09 -0.000521 0.44 174.54 |
|
507. D(C 42,C 41,C 40,C 20) -1.60 -0.000411 0.34 -1.26 |
|
508. D(C 36,C 41,C 40,C 39) -6.81 -0.000153 0.16 -6.66 |
|
509. D(C 36,C 41,C 40,C 20) 177.49 -0.000043 0.06 177.55 |
|
510. D(C 42,C 41,C 36,C 37) -173.81 0.000571 -0.47 -174.28 |
|
511. D(C 42,C 41,C 36,C 34) 3.75 -0.000019 0.05 3.81 |
|
512. D(C 40,C 41,C 36,C 37) 7.09 0.000206 -0.18 6.91 |
|
513. D(C 40,C 41,C 36,C 34) -175.35 -0.000384 0.34 -175.00 |
|
514. D(C 30,C 42,C 41,C 36) -0.84 0.000006 -0.02 -0.85 |
|
515. D(C 22,C 42,C 41,C 40) -1.79 0.000118 -0.11 -1.91 |
|
516. D(C 22,C 42,C 41,C 36) 179.11 -0.000247 0.17 179.27 |
|
517. D(C 41,C 42,C 30,C 31) -1.23 -0.000174 0.12 -1.11 |
|
518. D(C 41,C 42,C 30,C 29) -178.01 -0.000892 0.71 -177.30 |
|
519. D(C 22,C 42,C 30,C 31) 178.82 0.000078 -0.06 178.76 |
|
520. D(C 22,C 42,C 30,C 29) 2.04 -0.000640 0.53 2.57 |
|
521. D(C 41,C 42,C 22,C 23) -179.90 0.000490 -0.38 -180.28 |
|
522. D(C 41,C 42,C 22,C 21) 2.94 0.000354 -0.27 2.67 |
|
523. D(C 30,C 42,C 22,C 23) 0.04 0.000242 -0.20 -0.15 |
|
524. D(C 30,C 42,C 41,C 40) 178.26 0.000371 -0.30 177.96 |
|
525. D(C 30,C 42,C 22,C 21) -177.12 0.000106 -0.09 -177.20 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 18 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.922736 -2.511298 4.289082 |
|
C 5.811165 -1.409563 3.537216 |
|
C 7.051613 -0.620719 3.182367 |
|
C 7.004250 0.355955 2.006265 |
|
C 8.412768 0.978881 1.847689 |
|
C 9.261426 -0.133160 1.290939 |
|
C 10.379480 -0.051607 0.457906 |
|
C 10.722017 -1.050166 -0.622820 |
|
C 11.570515 -0.181612 -1.570698 |
|
C 12.911500 0.147255 -0.924873 |
|
C 12.780187 0.666893 0.489138 |
|
C 13.884747 1.009649 1.281578 |
|
C 15.016229 1.769771 0.649046 |
|
C 16.378381 1.634310 1.325554 |
|
C 16.339704 1.165314 2.751447 |
|
C 17.530694 1.163746 3.453300 |
|
C 17.577235 0.738284 4.767951 |
|
C 16.441888 0.259270 5.394471 |
|
C 16.563501 -0.125055 6.841258 |
|
C 15.337958 -0.794094 7.468541 |
|
C 14.184154 -1.070658 6.546089 |
|
C 13.172064 -1.854236 7.015991 |
|
C 11.987825 -2.082432 6.277654 |
|
C 10.942214 -2.840141 6.798381 |
|
C 9.731356 -2.971348 6.118320 |
|
C 8.604156 -3.634444 6.666512 |
|
C 7.379154 -3.581358 6.064591 |
|
C 7.217842 -2.893716 4.844037 |
|
C 8.341538 -2.378620 4.225249 |
|
C 9.599845 -2.352999 4.842275 |
|
C 10.676401 -1.621240 4.277466 |
|
C 10.517213 -0.979528 2.999202 |
|
C 9.340027 -1.159845 2.305836 |
|
C 8.116803 -1.713044 2.913020 |
|
C 11.624440 -0.160334 2.475714 |
|
C 11.592398 0.359227 1.154199 |
|
C 12.823181 -0.066927 3.196723 |
|
C 13.934088 0.607864 2.620313 |
|
C 15.172179 0.690331 3.361697 |
|
C 15.237252 0.186605 4.682330 |
|
C 14.101524 -0.498883 5.247807 |
|
C 12.943948 -0.681208 4.487897 |
|
C 11.863606 -1.458617 5.001527 |
|
H 5.049959 -3.070152 4.595110 |
|
H 4.847150 -0.995092 3.282843 |
|
H 7.318421 -0.043061 4.082014 |
|
H 6.270364 1.147915 2.167399 |
|
H 6.723894 -0.195352 1.105694 |
|
H 8.759170 1.230364 2.859463 |
|
H 8.417298 1.902000 1.271120 |
|
H 9.815891 -1.381380 -1.133950 |
|
H 11.266692 -1.934597 -0.279834 |
|
H 11.741283 -0.670534 -2.532143 |
|
H 11.008984 0.737936 -1.752552 |
|
H 13.430070 -0.809217 -0.770078 |
|
H 13.532700 0.746545 -1.590119 |
|
H 14.717247 2.825032 0.663656 |
|
H 15.102476 1.488101 -0.400177 |
|
H 17.014179 0.945244 0.759548 |
|
H 16.880774 2.605780 1.306708 |
|
H 18.432984 1.508104 2.967428 |
|
H 18.509889 0.776756 5.313153 |
|
H 16.785719 0.794968 7.392378 |
|
H 17.440728 -0.768118 6.953437 |
|
H 15.628873 -1.734952 7.942553 |
|
H 14.953708 -0.152725 8.268874 |
|
H 13.245029 -2.288046 8.004366 |
|
H 11.048254 -3.275830 7.782177 |
|
H 8.720049 -4.130706 7.619714 |
|
H 6.520243 -4.047275 6.526709 |
|
H 7.645458 -2.417722 2.209720 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.192349 -4.745666 8.105190 |
|
1 C 6.0000 0 12.011 10.981511 -2.663689 6.684369 |
|
2 C 6.0000 0 12.011 13.325618 -1.172989 6.013802 |
|
3 C 6.0000 0 12.011 13.236113 0.672658 3.791291 |
|
4 C 6.0000 0 12.011 15.897827 1.849817 3.491626 |
|
5 C 6.0000 0 12.011 17.501558 -0.251637 2.439521 |
|
6 C 6.0000 0 12.011 19.614375 -0.097523 0.865316 |
|
7 C 6.0000 0 12.011 20.261676 -1.984525 -1.176959 |
|
8 C 6.0000 0 12.011 21.865105 -0.343196 -2.968189 |
|
9 C 6.0000 0 12.011 24.399199 0.278272 -1.747756 |
|
10 C 6.0000 0 12.011 24.151054 1.260246 0.924337 |
|
11 C 6.0000 0 12.011 26.238369 1.907960 2.421832 |
|
12 C 6.0000 0 12.011 28.376561 3.344382 1.226520 |
|
13 C 6.0000 0 12.011 30.950654 3.088398 2.504934 |
|
14 C 6.0000 0 12.011 30.877566 2.202124 5.199482 |
|
15 C 6.0000 0 12.011 33.128211 2.199162 6.525791 |
|
16 C 6.0000 0 12.011 33.216161 1.395155 9.010122 |
|
17 C 6.0000 0 12.011 31.070666 0.489949 10.194072 |
|
18 C 6.0000 0 12.011 31.300480 -0.236321 12.928104 |
|
19 C 6.0000 0 12.011 28.984541 -1.500619 14.113498 |
|
20 C 6.0000 0 12.011 26.804167 -2.023250 12.370316 |
|
21 C 6.0000 0 12.011 24.891593 -3.503998 13.258302 |
|
22 C 6.0000 0 12.011 22.653706 -3.935226 11.863047 |
|
23 C 6.0000 0 12.011 20.677787 -5.367089 12.847079 |
|
24 C 6.0000 0 12.011 18.389598 -5.615034 11.561949 |
|
25 C 6.0000 0 12.011 16.259498 -6.868104 12.597882 |
|
26 C 6.0000 0 12.011 13.944580 -6.767786 11.460416 |
|
27 C 6.0000 0 12.011 13.639745 -5.468331 9.153904 |
|
28 C 6.0000 0 12.011 15.763223 -4.494941 7.984564 |
|
29 C 6.0000 0 12.011 18.141079 -4.446524 9.150574 |
|
30 C 6.0000 0 12.011 20.175473 -3.063700 8.083240 |
|
31 C 6.0000 0 12.011 19.874652 -1.851039 5.667670 |
|
32 C 6.0000 0 12.011 17.650094 -2.191789 4.357399 |
|
33 C 6.0000 0 12.011 15.338534 -3.237183 5.504809 |
|
34 C 6.0000 0 12.011 21.967009 -0.302987 4.678421 |
|
35 C 6.0000 0 12.011 21.906458 0.678840 2.181120 |
|
36 C 6.0000 0 12.011 24.232300 -0.126473 6.040931 |
|
37 C 6.0000 0 12.011 26.331609 1.148697 4.951674 |
|
38 C 6.0000 0 12.011 28.671264 1.304536 6.352687 |
|
39 C 6.0000 0 12.011 28.794233 0.352633 8.848321 |
|
40 C 6.0000 0 12.011 26.648018 -0.942753 9.916918 |
|
41 C 6.0000 0 12.011 24.460517 -1.287296 8.480897 |
|
42 C 6.0000 0 12.011 22.418966 -2.756386 9.451516 |
|
43 H 1.0000 0 1.008 9.543039 -5.801747 8.683500 |
|
44 H 1.0000 0 1.008 9.159786 -1.880451 6.203675 |
|
45 H 1.0000 0 1.008 13.829811 -0.081373 7.713889 |
|
46 H 1.0000 0 1.008 11.849272 2.169245 4.095791 |
|
47 H 1.0000 0 1.008 12.706319 -0.369161 2.089460 |
|
48 H 1.0000 0 1.008 16.552432 2.325051 5.403602 |
|
49 H 1.0000 0 1.008 15.906387 3.594259 2.402070 |
|
50 H 1.0000 0 1.008 18.549346 -2.610430 -2.142856 |
|
51 H 1.0000 0 1.008 21.290963 -3.655858 -0.528810 |
|
52 H 1.0000 0 1.008 22.187809 -1.267126 -4.785057 |
|
53 H 1.0000 0 1.008 20.803965 1.394497 -3.311844 |
|
54 H 1.0000 0 1.008 25.379155 -1.529198 -1.455236 |
|
55 H 1.0000 0 1.008 25.573096 1.410765 -3.004889 |
|
56 H 1.0000 0 1.008 27.811566 5.338536 1.254128 |
|
57 H 1.0000 0 1.008 28.539544 2.812104 -0.756225 |
|
58 H 1.0000 0 1.008 32.152140 1.786251 1.435337 |
|
59 H 1.0000 0 1.008 31.900039 4.924210 2.469321 |
|
60 H 1.0000 0 1.008 34.833291 2.849903 5.607625 |
|
61 H 1.0000 0 1.008 34.978621 1.467856 10.040404 |
|
62 H 1.0000 0 1.008 31.720412 1.502271 13.969570 |
|
63 H 1.0000 0 1.008 32.958200 -1.451532 13.140091 |
|
64 H 1.0000 0 1.008 29.534290 -3.278585 15.009249 |
|
65 H 1.0000 0 1.008 28.258412 -0.288609 15.625906 |
|
66 H 1.0000 0 1.008 25.029477 -4.323781 15.126060 |
|
67 H 1.0000 0 1.008 20.878175 -6.190421 14.706183 |
|
68 H 1.0000 0 1.008 16.478504 -7.805903 14.399172 |
|
69 H 1.0000 0 1.008 12.321474 -7.648241 12.333693 |
|
70 H 1.0000 0 1.008 14.447823 -4.568833 4.175766 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
|
|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
|
|
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for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:22.974 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.47978338859914 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2762168 -0.108276E+03 0.177E-01 0.20 0.0 T |
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2 -108.2495198 0.266970E-01 0.674E-01 0.28 1.0 T |
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3 -108.2768108 -0.272910E-01 0.955E-02 0.22 1.0 T |
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4 -108.2756476 0.116317E-02 0.107E-01 0.19 1.0 T |
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5 -108.2770104 -0.136274E-02 0.306E-02 0.21 1.0 T |
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6 -108.2771019 -0.915331E-04 0.129E-02 0.21 1.0 T |
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7 -108.2771125 -0.105918E-04 0.393E-03 0.21 3.0 T |
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8 -108.2771127 -0.203011E-06 0.166E-03 0.21 7.2 T |
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9 -108.2771129 -0.232343E-06 0.459E-04 0.21 25.9 T |
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10 -108.2771130 -0.135550E-07 0.242E-04 0.21 49.0 T |
|
|
|
*** convergence criteria satisfied after 10 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6546922 -17.8151 |
|
... ... ... ... |
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94 2.0000 -0.3849812 -10.4759 |
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95 2.0000 -0.3817883 -10.3890 |
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96 2.0000 -0.3684862 -10.0270 |
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97 2.0000 -0.3625225 -9.8647 |
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98 2.0000 -0.3601035 -9.7989 |
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99 2.0000 -0.3342335 -9.0950 |
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100 1.9676 -0.3026570 -8.2357 (HOMO) |
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101 0.0324 -0.2948553 -8.0234 (LUMO) |
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102 -0.2711947 -7.3796 |
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103 -0.2463560 -6.7037 |
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104 -0.2345045 -6.3812 |
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105 -0.2321026 -6.3158 |
|
... ... ... |
|
200 0.7469099 20.3245 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0078017 Eh 0.2123 eV |
|
Fermi-level -0.2987562 Eh -8.1296 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.187 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.330%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.855%) |
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classical contributions ... 0 min, 0.000 sec ( 0.187%) |
|
integral evaluation ... 0 min, 0.021 sec ( 11.170%) |
|
iterations ... 0 min, 0.089 sec ( 47.501%) |
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molecular gradient ... 0 min, 0.074 sec ( 39.504%) |
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printout ... 0 min, 0.001 sec ( 0.444%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.378508471119 Eh :: |
|
:: gradient norm 0.025936500561 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.212294990717 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.277112956305 Eh :: |
|
:: -> isotropic ES 0.006043817549 Eh :: |
|
:: -> anisotropic ES 0.012143158142 Eh :: |
|
:: -> anisotropic XC 0.047739168036 Eh :: |
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:: -> dispersion -0.113918843791 Eh :: |
|
:: repulsion energy 1.897978179751 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000001 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.378508471119 Eh | |
|
| GRADIENT NORM 0.025936500561 Eh/α | |
|
| HOMO-LUMO GAP 0.212294990717 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:23.190 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.215 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.195 sec |
|
* ratio c/w: 0.907 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.187 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.168 sec |
|
* ratio c/w: 0.894 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.378508471120 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.378508471 Eh |
|
Current gradient norm .... 0.025936501 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.790540606 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.012755268 0.007881616 0.009718398 0.012008015 0.012456432 |
|
Length of the computed step .... 0.774671943 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.012755 |
|
iter: 1 x= -0.021724 g= 56.877046 f(x)= 0.510117 |
|
iter: 2 x= -0.032220 g= 19.616977 f(x)= 0.205892 |
|
iter: 3 x= -0.041344 g= 7.997970 f(x)= 0.072977 |
|
iter: 4 x= -0.045666 g= 4.358144 f(x)= 0.018835 |
|
iter: 5 x= -0.046312 g= 3.396037 f(x)= 0.002194 |
|
iter: 6 x= -0.046324 g= 3.277388 f(x)= 0.000039 |
|
iter: 7 x= -0.046324 g= 3.275275 f(x)= 0.000000 |
|
iter: 8 x= -0.046324 g= 3.275274 f(x)= 0.000000 |
|
The output lambda is .... -0.046324 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0521363359 RMS(Int)= 0.4735292144 |
|
Iter 1: RMS(Cart)= 0.0015318660 RMS(Int)= 0.0006019060 |
|
Iter 2: RMS(Cart)= 0.0000888917 RMS(Int)= 0.0000371824 |
|
Iter 3: RMS(Cart)= 0.0000065416 RMS(Int)= 0.0000031030 |
|
Iter 4: RMS(Cart)= 0.0000004793 RMS(Int)= 0.0000002435 |
|
Iter 5: RMS(Cart)= 0.0000000370 RMS(Int)= 0.0000000192 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0053829355 0.0000050000 NO |
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RMS gradient 0.0007266879 0.0001000000 NO |
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MAX gradient 0.0044667624 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0814505850 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0026 Max(Angles) 1.39 |
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Max(Dihed) 4.67 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
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--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
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|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3385 0.000143 -0.0006 1.3379 |
|
2. B(C 2,C 1) 1.5123 0.000195 -0.0010 1.5112 |
|
3. B(C 3,C 2) 1.5295 0.000177 -0.0014 1.5281 |
|
4. B(C 4,C 3) 1.5483 0.000512 -0.0024 1.5459 |
|
5. B(C 5,C 4) 1.5056 -0.000190 0.0023 1.5079 |
|
6. B(C 6,C 5) 1.3967 -0.000863 0.0025 1.3992 |
|
7. B(C 7,C 6) 1.5108 0.000178 -0.0025 1.5082 |
|
8. B(C 8,C 7) 1.5404 -0.000080 0.0004 1.5407 |
|
9. B(C 9,C 8) 1.5243 -0.000105 0.0009 1.5252 |
|
10. B(C 10,C 9) 1.5122 0.000149 0.0005 1.5127 |
|
11. B(C 11,C 10) 1.4020 -0.000184 -0.0010 1.4010 |
|
12. B(C 12,C 11) 1.5027 0.000002 -0.0000 1.5027 |
|
13. B(C 13,C 12) 1.5269 0.000018 -0.0003 1.5266 |
|
14. B(C 14,C 13) 1.5015 0.000016 -0.0003 1.5013 |
|
15. B(C 15,C 14) 1.3824 -0.000041 0.0002 1.3826 |
|
16. B(C 16,C 15) 1.3826 0.000061 -0.0003 1.3822 |
|
17. B(C 17,C 16) 1.3824 -0.000033 0.0003 1.3827 |
|
18. B(C 18,C 17) 1.5019 0.000007 0.0000 1.5019 |
|
19. B(C 19,C 18) 1.5307 0.000006 -0.0001 1.5306 |
|
20. B(C 20,C 19) 1.5029 0.000002 0.0000 1.5029 |
|
21. B(C 21,C 20) 1.3635 -0.000044 0.0002 1.3637 |
|
22. B(C 22,C 21) 1.4141 0.000074 -0.0004 1.4136 |
|
23. B(C 23,C 22) 1.3923 0.000011 0.0000 1.3923 |
|
24. B(C 24,C 23) 1.3949 0.000040 -0.0003 1.3946 |
|
25. B(C 25,C 24) 1.4180 0.000069 -0.0003 1.4177 |
|
26. B(C 26,C 25) 1.3659 0.000023 -0.0003 1.3656 |
|
27. B(C 27,C 26) 1.4102 0.000167 -0.0004 1.4098 |
|
28. B(C 27,C 0) 1.4600 0.000048 -0.0006 1.4594 |
|
29. B(C 28,C 27) 1.3824 -0.000263 0.0009 1.3832 |
|
30. B(C 29,C 28) 1.4017 0.000113 -0.0001 1.4016 |
|
31. B(C 29,C 24) 1.4241 0.000054 0.0001 1.4242 |
|
32. B(C 30,C 29) 1.4190 -0.000190 0.0009 1.4198 |
|
33. B(C 31,C 30) 1.4391 0.000478 -0.0012 1.4379 |
|
34. B(C 32,C 31) 1.3781 -0.000362 0.0024 1.3804 |
|
35. B(C 32,C 5) 1.4458 0.000179 -0.0023 1.4435 |
|
36. B(C 33,C 32) 1.4734 -0.000582 0.0021 1.4755 |
|
37. B(C 33,C 28) 1.4884 -0.000224 0.0017 1.4901 |
|
38. B(C 33,C 2) 1.5493 0.000145 -0.0014 1.5479 |
|
39. B(C 34,C 31) 1.4735 0.000255 0.0001 1.4736 |
|
40. B(C 35,C 34) 1.4203 -0.000267 0.0000 1.4204 |
|
41. B(C 35,C 10) 1.3956 0.000025 -0.0020 1.3936 |
|
42. B(C 35,C 6) 1.4577 0.000345 -0.0026 1.4551 |
|
43. B(C 36,C 34) 1.4020 -0.000034 -0.0006 1.4014 |
|
44. B(C 37,C 36) 1.4219 -0.000104 0.0004 1.4222 |
|
45. B(C 37,C 11) 1.3986 0.000183 -0.0003 1.3983 |
|
46. B(C 38,C 37) 1.4454 -0.000112 0.0005 1.4460 |
|
47. B(C 38,C 14) 1.4004 0.000016 -0.0002 1.4002 |
|
48. B(C 39,C 38) 1.4149 0.000045 -0.0002 1.4147 |
|
49. B(C 39,C 17) 1.4013 0.000039 -0.0002 1.4011 |
|
50. B(C 40,C 39) 1.4421 -0.000002 0.0003 1.4424 |
|
51. B(C 40,C 20) 1.4210 0.000196 -0.0007 1.4203 |
|
52. B(C 41,C 40) 1.3967 -0.000142 0.0005 1.3971 |
|
53. B(C 41,C 36) 1.4349 0.000052 0.0001 1.4351 |
|
54. B(C 42,C 41) 1.4266 0.000160 -0.0005 1.4262 |
|
55. B(C 42,C 30) 1.4001 -0.000184 0.0012 1.4012 |
|
56. B(C 42,C 22) 1.4259 0.000086 -0.0002 1.4256 |
|
57. B(H 43,C 0) 1.0806 -0.000000 -0.0001 1.0805 |
|
58. B(H 44,C 1) 1.0797 0.000014 -0.0001 1.0796 |
|
59. B(H 45,C 2) 1.1019 -0.000056 0.0002 1.1022 |
|
60. B(H 46,C 3) 1.0917 -0.000014 0.0001 1.0918 |
|
61. B(H 47,C 3) 1.0925 -0.000022 0.0001 1.0926 |
|
62. B(H 48,C 4) 1.0986 0.000075 -0.0009 1.0977 |
|
63. B(H 49,C 4) 1.0884 -0.000097 0.0004 1.0888 |
|
64. B(H 50,C 7) 1.0918 0.000032 -0.0002 1.0916 |
|
65. B(H 51,C 7) 1.0939 0.000040 -0.0003 1.0936 |
|
66. B(H 52,C 8) 1.0921 0.000008 0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 -0.000029 0.0002 1.0929 |
|
68. B(H 54,C 9) 1.0990 0.000017 0.0001 1.0991 |
|
69. B(H 55,C 9) 1.0898 -0.000046 0.0001 1.0899 |
|
70. B(H 56,C 12) 1.0969 0.000016 0.0000 1.0969 |
|
71. B(H 57,C 12) 1.0898 -0.000039 -0.0001 1.0897 |
|
72. B(H 58,C 13) 1.0952 -0.000029 0.0001 1.0953 |
|
73. B(H 59,C 13) 1.0939 0.000022 -0.0000 1.0938 |
|
74. B(H 60,C 15) 1.0811 0.000006 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000000 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0952 0.000014 -0.0001 1.0951 |
|
77. B(H 63,C 18) 1.0935 -0.000016 0.0001 1.0935 |
|
78. B(H 64,C 19) 1.0929 -0.000006 0.0001 1.0930 |
|
79. B(H 65,C 19) 1.0952 0.000005 -0.0001 1.0952 |
|
80. B(H 66,C 21) 1.0819 0.000008 -0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0812 0.000014 -0.0000 1.0811 |
|
82. B(H 68,C 25) 1.0809 0.000006 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0809 -0.000005 -0.0000 1.0809 |
|
84. B(H 70,C 33) 1.1015 0.000002 -0.0002 1.1013 |
|
85. A(C 1,C 0,C 27) 120.20 -0.000007 -0.10 120.10 |
|
86. A(C 27,C 0,H 43) 118.25 0.000024 0.01 118.27 |
|
87. A(C 1,C 0,H 43) 121.16 -0.000041 0.11 121.27 |
|
88. A(C 0,C 1,C 2) 119.52 0.000123 -0.12 119.41 |
|
89. A(C 0,C 1,H 44) 121.52 -0.000142 0.15 121.67 |
|
90. A(C 2,C 1,H 44) 118.48 -0.000044 0.04 118.52 |
|
91. A(C 33,C 2,H 45) 110.19 0.000692 -0.65 109.53 |
|
92. A(C 3,C 2,C 33) 109.74 -0.000337 0.32 110.06 |
|
93. A(C 1,C 2,H 45) 106.29 -0.000292 0.27 106.56 |
|
94. A(C 1,C 2,C 33) 103.71 -0.000370 0.38 104.09 |
|
95. A(C 1,C 2,C 3) 119.22 0.000465 -0.41 118.81 |
|
96. A(C 3,C 2,H 45) 107.49 -0.000090 0.02 107.51 |
|
97. A(C 2,C 3,C 4) 107.91 -0.000081 0.15 108.06 |
|
98. A(C 4,C 3,H 46) 109.56 -0.000417 0.35 109.91 |
|
99. A(C 2,C 3,H 47) 108.64 -0.000193 0.23 108.86 |
|
100. A(C 4,C 3,H 47) 110.61 0.000444 -0.42 110.20 |
|
101. A(C 2,C 3,H 46) 111.75 0.000233 -0.28 111.47 |
|
102. A(H 46,C 3,H 47) 108.38 0.000027 -0.03 108.34 |
|
103. A(C 3,C 4,H 48) 106.54 -0.000660 0.69 107.22 |
|
104. A(C 3,C 4,H 49) 113.53 0.000387 -0.57 112.96 |
|
105. A(C 5,C 4,H 48) 109.38 -0.000631 0.71 110.09 |
|
106. A(C 3,C 4,C 5) 104.68 -0.000135 0.05 104.73 |
|
107. A(H 48,C 4,H 49) 107.00 -0.000600 0.59 107.59 |
|
108. A(C 5,C 4,H 49) 115.35 0.001460 -1.39 113.96 |
|
109. A(C 4,C 5,C 6) 128.95 0.000880 -1.13 127.82 |
|
110. A(C 4,C 5,C 32) 107.19 -0.000981 0.84 108.03 |
|
111. A(C 6,C 5,C 32) 114.62 0.000097 0.31 114.93 |
|
112. A(C 7,C 6,C 35) 109.84 -0.000206 0.31 110.14 |
|
113. A(C 5,C 6,C 35) 113.43 -0.000161 0.22 113.65 |
|
114. A(C 5,C 6,C 7) 124.72 -0.000919 0.90 125.62 |
|
115. A(C 6,C 7,H 51) 115.02 0.000010 0.01 115.04 |
|
116. A(C 8,C 7,H 50) 109.89 -0.000014 0.09 109.98 |
|
117. A(C 6,C 7,H 50) 110.32 -0.000127 0.15 110.47 |
|
118. A(C 6,C 7,C 8) 101.09 0.000305 -0.40 100.69 |
|
119. A(H 50,C 7,H 51) 108.35 -0.000204 0.15 108.50 |
|
120. A(C 8,C 7,H 51) 112.00 0.000058 -0.06 111.94 |
|
121. A(C 7,C 8,C 9) 110.21 -0.000228 0.24 110.45 |
|
122. A(C 9,C 8,H 52) 109.39 0.000039 -0.07 109.32 |
|
123. A(C 7,C 8,H 52) 112.05 -0.000072 0.07 112.12 |
|
124. A(C 9,C 8,H 53) 109.94 0.000140 -0.10 109.84 |
|
125. A(H 52,C 8,H 53) 108.10 0.000066 -0.09 108.01 |
|
126. A(C 7,C 8,H 53) 107.09 0.000066 -0.06 107.03 |
|
127. A(C 8,C 9,H 55) 111.19 0.000168 -0.35 110.84 |
|
128. A(C 10,C 9,H 55) 115.55 0.000142 -0.15 115.40 |
|
129. A(C 8,C 9,C 10) 113.20 -0.000078 0.21 113.41 |
|
130. A(C 10,C 9,H 54) 102.03 -0.000282 0.26 102.28 |
|
131. A(C 8,C 9,H 54) 106.68 0.000027 0.07 106.75 |
|
132. A(H 54,C 9,H 55) 107.20 -0.000026 0.00 107.20 |
|
133. A(C 11,C 10,C 35) 117.07 -0.000426 0.48 117.55 |
|
134. A(C 9,C 10,C 35) 116.34 -0.000415 0.40 116.75 |
|
135. A(C 9,C 10,C 11) 122.97 0.000169 -0.09 122.88 |
|
136. A(C 10,C 11,C 37) 119.91 -0.000093 0.04 119.95 |
|
137. A(C 12,C 11,C 37) 121.44 -0.000027 -0.03 121.42 |
|
138. A(C 10,C 11,C 12) 118.62 0.000066 0.01 118.62 |
|
139. A(H 56,C 12,H 57) 106.44 -0.000119 0.12 106.56 |
|
140. A(C 13,C 12,H 57) 109.45 0.000088 -0.14 109.31 |
|
141. A(C 11,C 12,C 13) 116.13 0.000100 -0.07 116.06 |
|
142. A(C 11,C 12,H 57) 109.52 -0.000148 0.15 109.67 |
|
143. A(C 13,C 12,H 56) 108.82 0.000019 0.02 108.84 |
|
144. A(C 11,C 12,H 56) 106.01 0.000040 -0.07 105.94 |
|
145. A(C 12,C 13,C 14) 115.18 0.000018 -0.03 115.15 |
|
146. A(H 58,C 13,H 59) 106.45 -0.000008 0.00 106.46 |
|
147. A(C 12,C 13,H 59) 108.86 0.000075 -0.04 108.83 |
|
148. A(C 14,C 13,H 59) 107.79 -0.000157 0.12 107.91 |
|
149. A(C 14,C 13,H 58) 108.01 0.000098 -0.06 107.95 |
|
150. A(C 12,C 13,H 58) 110.17 -0.000032 0.01 110.17 |
|
151. A(C 13,C 14,C 15) 117.41 -0.000021 -0.01 117.40 |
|
152. A(C 15,C 14,C 38) 119.78 -0.000003 0.02 119.80 |
|
153. A(C 13,C 14,C 38) 122.77 0.000022 -0.02 122.74 |
|
154. A(C 14,C 15,C 16) 120.80 0.000017 -0.02 120.78 |
|
155. A(C 16,C 15,H 60) 119.82 -0.000025 0.02 119.84 |
|
156. A(C 14,C 15,H 60) 119.37 0.000008 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.85 -0.000021 0.01 119.86 |
|
158. A(C 17,C 16,H 61) 119.49 0.000034 -0.01 119.48 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000013 -0.00 120.66 |
|
160. A(C 18,C 17,C 39) 123.09 -0.000068 0.06 123.15 |
|
161. A(C 16,C 17,C 39) 119.58 0.000009 0.01 119.59 |
|
162. A(C 16,C 17,C 18) 117.31 0.000055 -0.06 117.24 |
|
163. A(C 19,C 18,H 62) 108.87 -0.000078 0.08 108.94 |
|
164. A(C 19,C 18,H 63) 110.07 0.000066 -0.07 110.01 |
|
165. A(H 62,C 18,H 63) 106.24 -0.000007 0.01 106.25 |
|
166. A(C 17,C 18,H 63) 108.32 0.000084 -0.08 108.24 |
|
167. A(C 17,C 18,H 62) 106.63 -0.000092 0.08 106.71 |
|
168. A(C 17,C 18,C 19) 116.22 0.000021 -0.01 116.21 |
|
169. A(C 20,C 19,H 65) 106.67 -0.000071 0.05 106.72 |
|
170. A(C 20,C 19,H 64) 108.19 0.000031 -0.04 108.14 |
|
171. A(C 18,C 19,C 20) 116.33 0.000043 -0.01 116.32 |
|
172. A(C 18,C 19,H 64) 109.93 0.000074 -0.08 109.86 |
|
173. A(H 64,C 19,H 65) 106.29 -0.000001 0.01 106.30 |
|
174. A(C 18,C 19,H 65) 108.93 -0.000083 0.07 109.00 |
|
175. A(C 19,C 20,C 21) 117.65 0.000051 -0.03 117.62 |
|
176. A(C 21,C 20,C 40) 120.19 0.000056 -0.06 120.14 |
|
177. A(C 19,C 20,C 40) 122.10 -0.000110 0.09 122.19 |
|
178. A(C 20,C 21,C 22) 122.30 0.000014 0.00 122.31 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000024 -0.00 117.96 |
|
180. A(C 20,C 21,H 66) 119.69 0.000010 -0.01 119.68 |
|
181. A(C 21,C 22,C 23) 121.43 0.000152 -0.09 121.34 |
|
182. A(C 23,C 22,C 42) 120.49 -0.000052 0.01 120.50 |
|
183. A(C 21,C 22,C 42) 118.01 -0.000097 0.08 118.09 |
|
184. A(C 22,C 23,C 24) 121.38 0.000069 -0.02 121.36 |
|
185. A(C 24,C 23,H 67) 119.40 -0.000036 -0.00 119.39 |
|
186. A(C 22,C 23,H 67) 119.08 -0.000027 0.01 119.09 |
|
187. A(C 23,C 24,C 29) 118.44 -0.000111 0.06 118.49 |
|
188. A(C 23,C 24,C 25) 123.06 0.000223 -0.15 122.91 |
|
189. A(C 25,C 24,C 29) 118.43 -0.000103 0.08 118.51 |
|
190. A(C 24,C 25,C 26) 121.63 0.000106 -0.09 121.54 |
|
191. A(C 26,C 25,H 68) 120.17 -0.000047 0.05 120.23 |
|
192. A(C 24,C 25,H 68) 118.06 -0.000062 0.04 118.10 |
|
193. A(C 25,C 26,C 27) 120.20 -0.000039 0.01 120.20 |
|
194. A(C 27,C 26,H 69) 119.30 -0.000002 -0.04 119.26 |
|
195. A(C 25,C 26,H 69) 120.50 0.000041 0.03 120.53 |
|
196. A(C 26,C 27,C 28) 118.43 -0.000053 0.09 118.53 |
|
197. A(C 0,C 27,C 28) 116.96 -0.000157 0.21 117.17 |
|
198. A(C 0,C 27,C 26) 123.93 0.000167 -0.26 123.67 |
|
199. A(C 29,C 28,C 33) 121.03 -0.000126 0.04 121.07 |
|
200. A(C 27,C 28,C 33) 116.01 0.000001 0.08 116.09 |
|
201. A(C 27,C 28,C 29) 122.65 0.000162 -0.16 122.49 |
|
202. A(C 28,C 29,C 30) 121.02 0.000017 0.00 121.02 |
|
203. A(C 24,C 29,C 30) 120.70 0.000035 -0.04 120.66 |
|
204. A(C 24,C 29,C 28) 118.00 -0.000023 0.01 118.01 |
|
205. A(C 31,C 30,C 42) 120.09 -0.000010 -0.01 120.08 |
|
206. A(C 29,C 30,C 42) 119.83 0.000124 -0.05 119.77 |
|
207. A(C 29,C 30,C 31) 119.97 -0.000082 0.03 120.00 |
|
208. A(C 32,C 31,C 34) 122.41 0.000152 0.03 122.43 |
|
209. A(C 30,C 31,C 34) 118.71 0.000018 -0.12 118.59 |
|
210. A(C 30,C 31,C 32) 118.88 -0.000176 0.11 118.99 |
|
211. A(C 31,C 32,C 33) 123.43 0.000170 -0.09 123.35 |
|
212. A(C 5,C 32,C 33) 120.71 0.000490 -0.17 120.55 |
|
213. A(C 5,C 32,C 31) 107.86 -0.000553 0.25 108.11 |
|
214. A(C 28,C 33,C 32) 113.94 0.000121 0.02 113.96 |
|
215. A(C 2,C 33,C 32) 112.19 0.000085 -0.18 112.01 |
|
216. A(C 2,C 33,C 28) 105.41 0.000091 -0.16 105.26 |
|
217. A(C 32,C 33,H 70) 109.41 -0.000057 0.02 109.43 |
|
218. A(C 28,C 33,H 70) 109.96 0.000108 -0.09 109.88 |
|
219. A(C 2,C 33,H 70) 105.54 -0.000379 0.38 105.92 |
|
220. A(C 35,C 34,C 36) 118.26 0.000060 -0.07 118.18 |
|
221. A(C 31,C 34,C 36) 119.79 -0.000139 0.18 119.97 |
|
222. A(C 31,C 34,C 35) 121.13 -0.000025 -0.02 121.11 |
|
223. A(C 10,C 35,C 34) 120.32 -0.000117 0.25 120.57 |
|
224. A(C 6,C 35,C 34) 111.11 -0.000218 0.10 111.20 |
|
225. A(C 6,C 35,C 10) 122.87 -0.000033 0.04 122.91 |
|
226. A(C 37,C 36,C 41) 120.14 0.000008 0.01 120.15 |
|
227. A(C 34,C 36,C 41) 120.41 0.000106 -0.09 120.32 |
|
228. A(C 34,C 36,C 37) 119.42 -0.000126 0.09 119.51 |
|
229. A(C 36,C 37,C 38) 119.23 0.000052 -0.02 119.21 |
|
230. A(C 11,C 37,C 38) 120.32 -0.000000 -0.01 120.31 |
|
231. A(C 11,C 37,C 36) 119.79 -0.000092 0.09 119.88 |
|
232. A(C 37,C 38,C 39) 119.85 -0.000054 0.04 119.89 |
|
233. A(C 14,C 38,C 39) 119.28 -0.000002 -0.01 119.28 |
|
234. A(C 14,C 38,C 37) 120.66 0.000046 -0.02 120.64 |
|
235. A(C 38,C 39,C 40) 119.93 -0.000003 -0.02 119.91 |
|
236. A(C 17,C 39,C 40) 120.16 0.000021 0.02 120.18 |
|
237. A(C 17,C 39,C 38) 119.70 -0.000020 0.00 119.70 |
|
238. A(C 39,C 40,C 41) 120.10 0.000029 0.02 120.11 |
|
239. A(C 20,C 40,C 41) 119.52 -0.000031 0.02 119.55 |
|
240. A(C 20,C 40,C 39) 120.25 -0.000002 -0.03 120.21 |
|
241. A(C 40,C 41,C 42) 120.19 -0.000028 0.05 120.24 |
|
242. A(C 36,C 41,C 42) 119.57 0.000079 -0.06 119.51 |
|
243. A(C 36,C 41,C 40) 120.23 -0.000046 -0.00 120.23 |
|
244. A(C 30,C 42,C 41) 121.28 -0.000043 0.08 121.36 |
|
245. A(C 22,C 42,C 41) 119.65 0.000078 -0.10 119.55 |
|
246. A(C 22,C 42,C 30) 119.07 -0.000034 0.01 119.08 |
|
247. D(C 2,C 1,C 0,C 27) 4.48 0.000377 -0.30 4.18 |
|
248. D(H 44,C 1,C 0,C 27) -167.44 0.000902 -0.96 -168.40 |
|
249. D(H 44,C 1,C 0,H 43) 5.32 0.000674 -0.73 4.59 |
|
250. D(C 2,C 1,C 0,H 43) 177.25 0.000150 -0.07 177.18 |
|
251. D(C 3,C 2,C 1,H 44) -26.48 -0.001333 1.45 -25.03 |
|
252. D(C 33,C 2,C 1,C 0) 39.02 -0.000370 0.32 39.34 |
|
253. D(C 33,C 2,C 1,H 44) -148.81 -0.000888 0.97 -147.84 |
|
254. D(H 45,C 2,C 1,H 44) 95.00 -0.001378 1.42 96.42 |
|
255. D(H 45,C 2,C 1,C 0) -77.17 -0.000860 0.77 -76.40 |
|
256. D(C 3,C 2,C 1,C 0) 161.35 -0.000815 0.79 162.15 |
|
257. D(H 46,C 3,C 2,C 33) -179.35 0.000743 -0.63 -179.98 |
|
258. D(C 4,C 3,C 2,C 33) -58.83 0.000316 -0.27 -59.11 |
|
259. D(C 4,C 3,C 2,C 1) -178.12 0.000764 -0.78 -178.90 |
|
260. D(H 47,C 3,C 2,C 33) 61.13 0.000692 -0.56 60.57 |
|
261. D(H 46,C 3,C 2,C 1) 61.36 0.001191 -1.13 60.23 |
|
262. D(H 47,C 3,C 2,H 45) -179.04 0.001281 -1.16 -180.19 |
|
263. D(C 4,C 3,C 2,H 45) 61.00 0.000905 -0.87 60.13 |
|
264. D(H 47,C 3,C 2,C 1) -58.16 0.001140 -1.06 -59.22 |
|
265. D(H 46,C 3,C 2,H 45) -59.52 0.001332 -1.23 -60.74 |
|
266. D(H 48,C 4,C 3,C 2) -43.72 0.001918 -1.96 -45.68 |
|
267. D(C 5,C 4,C 3,C 2) 72.11 0.000856 -0.87 71.24 |
|
268. D(H 48,C 4,C 3,H 47) -162.43 0.001946 -2.08 -164.51 |
|
269. D(H 49,C 4,C 3,C 2) -161.23 0.002863 -2.81 -164.04 |
|
270. D(H 49,C 4,C 3,H 46) -39.36 0.002846 -2.85 -42.20 |
|
271. D(H 49,C 4,C 3,H 47) 80.06 0.002891 -2.93 77.13 |
|
272. D(C 5,C 4,C 3,H 46) -166.01 0.000839 -0.91 -166.92 |
|
273. D(C 5,C 4,C 3,H 47) -46.60 0.000884 -0.99 -47.59 |
|
274. D(H 48,C 4,C 3,H 46) 78.16 0.001901 -2.00 76.16 |
|
275. D(C 6,C 5,C 4,H 48) -95.86 -0.001696 1.61 -94.25 |
|
276. D(C 6,C 5,C 4,H 49) 24.79 -0.001950 1.97 26.76 |
|
277. D(C 6,C 5,C 4,C 3) 150.31 -0.000591 0.50 150.80 |
|
278. D(C 32,C 5,C 4,H 48) 48.33 -0.001818 1.92 50.24 |
|
279. D(C 32,C 5,C 4,H 49) 168.97 -0.002072 2.28 171.25 |
|
280. D(C 32,C 5,C 4,C 3) -65.51 -0.000713 0.80 -64.71 |
|
281. D(C 35,C 6,C 5,C 4) 76.57 -0.001166 1.07 77.64 |
|
282. D(C 35,C 6,C 5,C 32) -65.49 -0.000762 0.65 -64.83 |
|
283. D(C 7,C 6,C 5,C 4) -144.82 -0.003127 3.06 -141.75 |
|
284. D(C 7,C 6,C 5,C 32) 73.13 -0.002723 2.65 75.78 |
|
285. D(H 51,C 7,C 6,C 35) 55.75 0.000618 -0.81 54.93 |
|
286. D(H 50,C 7,C 6,C 5) 38.81 0.002126 -2.36 36.44 |
|
287. D(C 8,C 7,C 6,C 35) -65.10 0.000341 -0.47 -65.58 |
|
288. D(C 8,C 7,C 6,C 5) 155.05 0.002215 -2.35 152.70 |
|
289. D(H 51,C 7,C 6,C 5) -84.10 0.002492 -2.69 -86.79 |
|
290. D(H 50,C 7,C 6,C 35) 178.65 0.000253 -0.48 178.17 |
|
291. D(H 53,C 8,C 7,H 51) -172.38 -0.000319 0.27 -172.11 |
|
292. D(H 53,C 8,C 7,H 50) 67.15 -0.000090 0.05 67.19 |
|
293. D(H 52,C 8,C 7,H 51) 69.25 -0.000400 0.38 69.63 |
|
294. D(H 52,C 8,C 7,C 6) -167.78 -0.000174 0.11 -167.67 |
|
295. D(H 52,C 8,C 7,H 50) -51.22 -0.000171 0.16 -51.06 |
|
296. D(C 9,C 8,C 7,H 51) -52.81 -0.000239 0.24 -52.57 |
|
297. D(H 53,C 8,C 7,C 6) -49.42 -0.000093 0.00 -49.41 |
|
298. D(C 9,C 8,C 7,H 50) -173.29 -0.000010 0.02 -173.27 |
|
299. D(C 9,C 8,C 7,C 6) 70.15 -0.000013 -0.02 70.13 |
|
300. D(H 55,C 9,C 8,H 53) -63.23 -0.001714 1.88 -61.35 |
|
301. D(H 55,C 9,C 8,C 7) 178.95 -0.001742 1.88 180.82 |
|
302. D(H 55,C 9,C 8,H 52) 55.32 -0.001525 1.68 57.00 |
|
303. D(H 54,C 9,C 8,H 52) -61.24 -0.001599 1.82 -59.42 |
|
304. D(H 54,C 9,C 8,H 53) -179.80 -0.001788 2.03 -177.77 |
|
305. D(C 10,C 9,C 8,H 53) 68.79 -0.001429 1.57 70.37 |
|
306. D(H 54,C 9,C 8,C 7) 62.39 -0.001816 2.02 64.41 |
|
307. D(C 10,C 9,C 8,H 52) -172.65 -0.001240 1.37 -171.28 |
|
308. D(C 10,C 9,C 8,C 7) -49.03 -0.001457 1.57 -47.46 |
|
309. D(C 11,C 10,C 9,C 8) 178.84 0.000722 -0.70 178.14 |
|
310. D(C 11,C 10,C 9,H 54) 64.60 0.000883 -1.02 63.58 |
|
311. D(C 35,C 10,C 9,H 55) 150.81 0.003094 -3.34 147.47 |
|
312. D(C 35,C 10,C 9,C 8) 20.96 0.002789 -2.95 18.01 |
|
313. D(C 11,C 10,C 9,H 55) -51.30 0.001027 -1.09 -52.40 |
|
314. D(C 35,C 10,C 9,H 54) -93.28 0.002951 -3.27 -96.55 |
|
315. D(C 37,C 11,C 10,C 35) 21.87 0.002389 -2.38 19.48 |
|
316. D(C 37,C 11,C 10,C 9) -135.87 0.004467 -4.67 -140.53 |
|
317. D(C 12,C 11,C 10,C 35) -160.09 0.000594 -0.62 -160.71 |
|
318. D(C 12,C 11,C 10,C 9) 42.18 0.002672 -2.90 39.27 |
|
319. D(H 57,C 12,C 11,C 37) 146.46 -0.000316 0.26 146.72 |
|
320. D(H 57,C 12,C 11,C 10) -31.55 0.001508 -1.51 -33.07 |
|
321. D(H 56,C 12,C 11,C 37) -99.08 -0.000505 0.44 -98.64 |
|
322. D(H 56,C 12,C 11,C 10) 82.91 0.001320 -1.34 81.57 |
|
323. D(C 13,C 12,C 11,C 37) 21.89 -0.000388 0.37 22.26 |
|
324. D(C 13,C 12,C 11,C 10) -156.12 0.001437 -1.41 -157.53 |
|
325. D(H 59,C 13,C 12,H 56) -21.51 0.000823 -0.88 -22.39 |
|
326. D(H 58,C 13,C 12,H 57) -21.95 0.000723 -0.80 -22.75 |
|
327. D(H 58,C 13,C 12,H 56) -137.90 0.000806 -0.87 -138.76 |
|
328. D(H 58,C 13,C 12,C 11) 102.65 0.000673 -0.75 101.90 |
|
329. D(H 59,C 13,C 12,C 11) -140.97 0.000690 -0.76 -141.72 |
|
330. D(C 14,C 13,C 12,H 57) -144.41 0.000605 -0.70 -145.10 |
|
331. D(C 14,C 13,C 12,H 56) 99.65 0.000688 -0.77 98.88 |
|
332. D(H 59,C 13,C 12,H 57) 94.43 0.000740 -0.81 93.62 |
|
333. D(C 14,C 13,C 12,C 11) -19.80 0.000556 -0.65 -20.45 |
|
334. D(C 38,C 14,C 13,H 58) -114.25 -0.000480 0.62 -113.63 |
|
335. D(C 38,C 14,C 13,H 59) 131.09 -0.000441 0.59 131.68 |
|
336. D(C 15,C 14,C 13,H 58) 63.19 -0.000511 0.61 63.80 |
|
337. D(C 15,C 14,C 13,H 59) -51.47 -0.000472 0.58 -50.89 |
|
338. D(C 38,C 14,C 13,C 12) 9.35 -0.000432 0.56 9.91 |
|
339. D(C 15,C 14,C 13,C 12) -173.21 -0.000463 0.55 -172.65 |
|
340. D(H 60,C 15,C 14,C 38) 178.44 -0.000086 0.08 178.51 |
|
341. D(H 60,C 15,C 14,C 13) 0.92 -0.000056 0.09 1.00 |
|
342. D(C 16,C 15,C 14,C 38) -2.09 -0.000057 0.07 -2.02 |
|
343. D(C 16,C 15,C 14,C 13) -179.61 -0.000028 0.08 -179.53 |
|
344. D(H 61,C 16,C 15,C 14) -177.82 0.000121 -0.14 -177.95 |
|
345. D(C 17,C 16,C 15,H 60) -178.17 0.000066 -0.05 -178.22 |
|
346. D(C 17,C 16,C 15,C 14) 2.36 0.000037 -0.04 2.32 |
|
347. D(H 61,C 16,C 15,H 60) 1.65 0.000150 -0.15 1.51 |
|
348. D(C 39,C 17,C 16,H 61) -178.88 -0.000009 0.01 -178.88 |
|
349. D(C 39,C 17,C 16,C 15) 0.94 0.000075 -0.09 0.85 |
|
350. D(C 18,C 17,C 16,H 61) 2.84 0.000150 -0.18 2.66 |
|
351. D(C 18,C 17,C 16,C 15) -177.33 0.000234 -0.28 -177.61 |
|
352. D(H 63,C 18,C 17,C 39) 132.73 0.000580 -0.64 132.10 |
|
353. D(H 62,C 18,C 17,C 39) -113.29 0.000566 -0.62 -113.92 |
|
354. D(H 62,C 18,C 17,C 16) 64.92 0.000403 -0.44 64.48 |
|
355. D(H 63,C 18,C 17,C 16) -49.06 0.000417 -0.45 -49.51 |
|
356. D(C 19,C 18,C 17,C 39) 8.26 0.000408 -0.47 7.79 |
|
357. D(C 19,C 18,C 17,C 16) -173.53 0.000245 -0.29 -173.82 |
|
358. D(H 65,C 19,C 18,H 63) 119.65 -0.000180 0.21 119.86 |
|
359. D(H 65,C 19,C 18,C 17) -116.78 0.000004 0.04 -116.74 |
|
360. D(H 64,C 19,C 18,H 63) 3.56 -0.000173 0.20 3.75 |
|
361. D(H 64,C 19,C 18,H 62) -112.52 -0.000156 0.18 -112.34 |
|
362. D(H 64,C 19,C 18,C 17) 127.12 0.000011 0.02 127.15 |
|
363. D(C 20,C 19,C 18,H 63) -119.80 -0.000308 0.32 -119.48 |
|
364. D(H 65,C 19,C 18,H 62) 3.58 -0.000163 0.19 3.77 |
|
365. D(C 20,C 19,C 18,H 62) 124.12 -0.000292 0.30 124.43 |
|
366. D(C 20,C 19,C 18,C 17) 3.76 -0.000125 0.15 3.91 |
|
367. D(C 40,C 20,C 19,H 65) 108.62 -0.000335 0.35 108.97 |
|
368. D(C 40,C 20,C 19,H 64) -137.38 -0.000356 0.37 -137.02 |
|
369. D(C 40,C 20,C 19,C 18) -13.12 -0.000200 0.22 -12.90 |
|
370. D(C 21,C 20,C 19,H 65) -68.65 -0.000280 0.27 -68.38 |
|
371. D(C 21,C 20,C 19,H 64) 45.34 -0.000301 0.29 45.63 |
|
372. D(C 21,C 20,C 19,C 18) 169.61 -0.000146 0.14 169.75 |
|
373. D(C 22,C 21,C 20,C 19) 174.39 0.000125 -0.09 174.29 |
|
374. D(H 66,C 21,C 20,C 40) 179.80 0.000189 -0.21 179.59 |
|
375. D(H 66,C 21,C 20,C 19) -2.87 0.000131 -0.13 -3.00 |
|
376. D(C 22,C 21,C 20,C 40) -2.94 0.000183 -0.18 -3.12 |
|
377. D(C 42,C 22,C 21,H 66) 177.05 -0.000385 0.38 177.44 |
|
378. D(C 42,C 22,C 21,C 20) -0.25 -0.000380 0.35 0.10 |
|
379. D(C 23,C 22,C 21,H 66) 0.03 -0.000464 0.45 0.48 |
|
380. D(C 23,C 22,C 21,C 20) -177.27 -0.000459 0.42 -176.86 |
|
381. D(H 67,C 23,C 22,C 42) -177.99 0.000244 -0.27 -178.26 |
|
382. D(H 67,C 23,C 22,C 21) -1.04 0.000324 -0.33 -1.38 |
|
383. D(C 24,C 23,C 22,C 42) -2.43 0.000335 -0.31 -2.74 |
|
384. D(C 24,C 23,C 22,C 21) 174.52 0.000415 -0.38 174.14 |
|
385. D(C 29,C 24,C 23,H 67) 178.01 -0.000427 0.43 178.44 |
|
386. D(C 29,C 24,C 23,C 22) 2.47 -0.000518 0.47 2.94 |
|
387. D(C 25,C 24,C 23,H 67) 1.26 -0.000631 0.63 1.89 |
|
388. D(C 25,C 24,C 23,C 22) -174.29 -0.000722 0.68 -173.61 |
|
389. D(H 68,C 25,C 24,C 29) 177.94 0.000358 -0.36 177.58 |
|
390. D(H 68,C 25,C 24,C 23) -5.30 0.000562 -0.57 -5.87 |
|
391. D(C 26,C 25,C 24,C 29) -6.38 0.000315 -0.30 -6.68 |
|
392. D(C 26,C 25,C 24,C 23) 170.38 0.000518 -0.51 169.87 |
|
393. D(H 69,C 26,C 25,H 68) -0.98 -0.000448 0.45 -0.53 |
|
394. D(H 69,C 26,C 25,C 24) -176.57 -0.000403 0.39 -176.18 |
|
395. D(C 27,C 26,C 25,H 68) 177.77 -0.000441 0.42 178.19 |
|
396. D(C 27,C 26,C 25,C 24) 2.18 -0.000396 0.36 2.54 |
|
397. D(C 28,C 27,C 26,H 69) -175.90 0.000089 -0.08 -175.98 |
|
398. D(C 28,C 27,C 26,C 25) 5.33 0.000083 -0.04 5.29 |
|
399. D(C 0,C 27,C 26,H 69) 13.83 0.000412 -0.45 13.38 |
|
400. D(C 0,C 27,C 26,C 25) -164.94 0.000405 -0.42 -165.36 |
|
401. D(C 28,C 27,C 0,H 43) 165.88 0.000119 -0.17 165.71 |
|
402. D(C 28,C 27,C 0,C 1) -21.15 -0.000107 0.07 -21.08 |
|
403. D(C 26,C 27,C 0,H 43) -23.72 -0.000191 0.20 -23.52 |
|
404. D(C 26,C 27,C 0,C 1) 149.25 -0.000416 0.43 149.69 |
|
405. D(C 33,C 28,C 27,C 26) 177.55 -0.000051 -0.00 177.55 |
|
406. D(C 33,C 28,C 27,C 0) -11.50 -0.000320 0.29 -11.21 |
|
407. D(C 29,C 28,C 27,C 26) -8.82 0.000317 -0.33 -9.15 |
|
408. D(C 29,C 28,C 27,C 0) 162.13 0.000048 -0.03 162.10 |
|
409. D(C 30,C 29,C 28,C 33) 4.01 -0.000314 0.34 4.35 |
|
410. D(C 30,C 29,C 28,C 27) -169.31 -0.000709 0.68 -168.63 |
|
411. D(C 24,C 29,C 28,C 33) 177.90 0.000002 0.04 177.94 |
|
412. D(C 24,C 29,C 28,C 27) 4.58 -0.000393 0.38 4.96 |
|
413. D(C 30,C 29,C 24,C 25) 176.92 0.000396 -0.37 176.55 |
|
414. D(C 30,C 29,C 24,C 23) 0.01 0.000191 -0.17 -0.16 |
|
415. D(C 28,C 29,C 24,C 25) 3.01 0.000083 -0.07 2.94 |
|
416. D(C 28,C 29,C 24,C 23) -173.90 -0.000123 0.13 -173.76 |
|
417. D(C 42,C 30,C 29,C 28) 171.19 0.000639 -0.62 170.57 |
|
418. D(C 42,C 30,C 29,C 24) -2.53 0.000318 -0.32 -2.85 |
|
419. D(C 31,C 30,C 29,C 28) -5.00 0.000100 -0.12 -5.12 |
|
420. D(C 31,C 30,C 29,C 24) -178.72 -0.000221 0.19 -178.53 |
|
421. D(C 34,C 31,C 30,C 42) 0.21 0.000281 -0.24 -0.03 |
|
422. D(C 34,C 31,C 30,C 29) 176.39 0.000826 -0.75 175.63 |
|
423. D(C 32,C 31,C 30,C 42) 179.80 -0.000606 0.65 180.44 |
|
424. D(C 32,C 31,C 30,C 29) -4.02 -0.000061 0.13 -3.89 |
|
425. D(C 33,C 32,C 31,C 34) -166.03 -0.000618 0.46 -165.57 |
|
426. D(C 33,C 32,C 31,C 30) 14.40 0.000305 -0.45 13.95 |
|
427. D(C 5,C 32,C 31,C 34) -17.18 -0.000301 0.53 -16.65 |
|
428. D(C 5,C 32,C 31,C 30) 163.24 0.000621 -0.38 162.86 |
|
429. D(C 33,C 32,C 5,C 6) -157.01 0.001066 -0.95 -157.96 |
|
430. D(C 33,C 32,C 5,C 4) 53.03 0.000778 -0.62 52.41 |
|
431. D(C 31,C 32,C 5,C 6) 53.13 0.000866 -0.95 52.18 |
|
432. D(C 31,C 32,C 5,C 4) -96.83 0.000578 -0.62 -97.45 |
|
433. D(H 70,C 33,C 32,C 5) 76.67 -0.000751 0.57 77.24 |
|
434. D(C 28,C 33,C 32,C 31) -14.73 -0.000529 0.65 -14.07 |
|
435. D(C 28,C 33,C 32,C 5) -159.78 -0.000567 0.52 -159.26 |
|
436. D(C 2,C 33,C 32,C 5) -40.10 -0.000297 0.20 -39.89 |
|
437. D(H 70,C 33,C 28,C 29) 128.45 0.000582 -0.55 127.90 |
|
438. D(H 70,C 33,C 28,C 27) -57.80 0.000963 -0.90 -58.70 |
|
439. D(C 32,C 33,C 28,C 29) 5.21 0.000485 -0.55 4.66 |
|
440. D(C 32,C 33,C 28,C 27) 178.96 0.000866 -0.90 178.06 |
|
441. D(C 2,C 33,C 28,C 29) -118.23 0.000239 -0.23 -118.46 |
|
442. D(C 2,C 33,C 28,C 27) 55.51 0.000620 -0.58 54.94 |
|
443. D(H 70,C 33,C 2,H 45) 163.67 -0.000341 0.39 164.07 |
|
444. D(H 70,C 33,C 2,C 3) -78.15 -0.000238 0.22 -77.93 |
|
445. D(H 70,C 33,C 2,C 1) 50.26 -0.000113 0.16 50.42 |
|
446. D(C 32,C 33,C 2,H 45) -77.25 -0.000599 0.55 -76.70 |
|
447. D(C 32,C 33,C 2,C 3) 40.92 -0.000496 0.38 41.30 |
|
448. D(C 2,C 33,C 32,C 31) 104.96 -0.000260 0.34 105.30 |
|
449. D(C 32,C 33,C 2,C 1) 169.34 -0.000371 0.32 169.66 |
|
450. D(C 28,C 33,C 2,H 45) 47.30 -0.000335 0.39 47.68 |
|
451. D(C 28,C 33,C 2,C 3) 165.47 -0.000232 0.21 165.69 |
|
452. D(H 70,C 33,C 32,C 31) -138.27 -0.000713 0.70 -137.57 |
|
453. D(C 28,C 33,C 2,C 1) -66.11 -0.000107 0.15 -65.96 |
|
454. D(C 36,C 34,C 31,C 32) -176.88 0.000574 -0.60 -177.48 |
|
455. D(C 36,C 34,C 31,C 30) 2.69 -0.000347 0.32 3.01 |
|
456. D(C 35,C 34,C 31,C 32) -7.45 -0.000077 0.07 -7.38 |
|
457. D(C 35,C 34,C 31,C 30) 172.12 -0.000998 0.98 173.11 |
|
458. D(C 10,C 35,C 34,C 31) -155.13 0.001154 -1.22 -156.35 |
|
459. D(C 6,C 35,C 34,C 36) 168.56 -0.000296 0.33 168.89 |
|
460. D(C 6,C 35,C 34,C 31) -1.03 0.000365 -0.36 -1.38 |
|
461. D(C 34,C 35,C 10,C 11) -27.15 -0.001880 1.89 -25.26 |
|
462. D(C 34,C 35,C 10,C 9) 132.07 -0.003685 3.86 135.93 |
|
463. D(C 6,C 35,C 10,C 11) -178.13 -0.000943 0.90 -177.24 |
|
464. D(C 6,C 35,C 10,C 9) -18.91 -0.002749 2.87 -16.04 |
|
465. D(C 34,C 35,C 6,C 7) -109.75 0.001904 -1.93 -111.68 |
|
466. D(C 34,C 35,C 6,C 5) 34.97 -0.000069 0.02 34.99 |
|
467. D(C 10,C 35,C 6,C 7) 43.59 0.001065 -0.97 42.62 |
|
468. D(C 10,C 35,C 34,C 36) 14.46 0.000492 -0.53 13.92 |
|
469. D(C 10,C 35,C 6,C 5) -171.70 -0.000908 0.98 -170.72 |
|
470. D(C 41,C 36,C 34,C 35) -174.42 0.000874 -0.88 -175.30 |
|
471. D(C 41,C 36,C 34,C 31) -4.69 0.000234 -0.24 -4.93 |
|
472. D(C 37,C 36,C 34,C 35) 3.68 0.000457 -0.43 3.24 |
|
473. D(C 37,C 36,C 34,C 31) 173.41 -0.000183 0.20 173.62 |
|
474. D(C 38,C 37,C 36,C 34) -179.39 0.000343 -0.38 -179.77 |
|
475. D(C 11,C 37,C 36,C 41) 169.43 -0.000354 0.42 169.85 |
|
476. D(C 11,C 37,C 36,C 34) -8.67 0.000059 -0.02 -8.70 |
|
477. D(C 38,C 37,C 11,C 12) -11.68 0.000027 0.06 -11.62 |
|
478. D(C 38,C 37,C 11,C 10) 166.31 -0.001818 1.83 168.14 |
|
479. D(C 36,C 37,C 11,C 12) 177.71 0.000309 -0.29 177.41 |
|
480. D(C 38,C 37,C 36,C 41) -1.29 -0.000071 0.06 -1.23 |
|
481. D(C 36,C 37,C 11,C 10) -4.31 -0.001536 1.48 -2.83 |
|
482. D(C 39,C 38,C 37,C 36) -4.49 -0.000008 0.02 -4.47 |
|
483. D(C 39,C 38,C 37,C 11) -175.16 0.000285 -0.34 -175.50 |
|
484. D(C 14,C 38,C 37,C 36) 170.32 -0.000142 0.19 170.50 |
|
485. D(C 14,C 38,C 37,C 11) -0.35 0.000152 -0.18 -0.53 |
|
486. D(C 39,C 38,C 14,C 15) -1.41 -0.000034 0.03 -1.38 |
|
487. D(C 39,C 38,C 14,C 13) 175.97 -0.000066 0.02 175.99 |
|
488. D(C 37,C 38,C 14,C 15) -176.25 0.000101 -0.13 -176.38 |
|
489. D(C 37,C 38,C 14,C 13) 1.13 0.000069 -0.15 0.99 |
|
490. D(C 40,C 39,C 38,C 14) -170.11 0.000154 -0.19 -170.30 |
|
491. D(C 17,C 39,C 38,C 37) 179.53 0.000014 0.00 179.53 |
|
492. D(C 17,C 39,C 38,C 14) 4.65 0.000143 -0.16 4.49 |
|
493. D(C 40,C 39,C 17,C 18) -11.50 -0.000342 0.41 -11.09 |
|
494. D(C 40,C 39,C 17,C 16) 170.33 -0.000176 0.22 170.55 |
|
495. D(C 38,C 39,C 17,C 18) 173.75 -0.000329 0.38 174.13 |
|
496. D(C 40,C 39,C 38,C 37) 4.77 0.000025 -0.03 4.74 |
|
497. D(C 38,C 39,C 17,C 16) -4.42 -0.000163 0.19 -4.23 |
|
498. D(C 41,C 40,C 20,C 21) 3.69 0.000159 -0.15 3.54 |
|
499. D(C 41,C 40,C 20,C 19) -173.52 0.000216 -0.23 -173.74 |
|
500. D(C 39,C 40,C 20,C 21) -172.10 0.000231 -0.24 -172.34 |
|
501. D(C 39,C 40,C 20,C 19) 10.69 0.000287 -0.32 10.37 |
|
502. D(C 41,C 40,C 39,C 38) 0.82 0.000042 -0.06 0.76 |
|
503. D(C 41,C 40,C 39,C 17) -173.91 0.000056 -0.09 -174.01 |
|
504. D(C 20,C 40,C 39,C 38) 176.59 -0.000032 0.03 176.62 |
|
505. D(C 20,C 40,C 39,C 17) 1.85 -0.000018 0.00 1.85 |
|
506. D(C 42,C 41,C 40,C 39) 174.54 -0.000360 0.37 174.91 |
|
507. D(C 42,C 41,C 40,C 20) -1.26 -0.000287 0.28 -0.97 |
|
508. D(C 36,C 41,C 40,C 39) -6.66 -0.000121 0.15 -6.50 |
|
509. D(C 36,C 41,C 40,C 20) 177.55 -0.000048 0.06 177.61 |
|
510. D(C 42,C 41,C 36,C 37) -174.28 0.000375 -0.38 -174.66 |
|
511. D(C 42,C 41,C 36,C 34) 3.80 -0.000047 0.07 3.87 |
|
512. D(C 40,C 41,C 36,C 37) 6.91 0.000139 -0.16 6.75 |
|
513. D(C 40,C 41,C 36,C 34) -175.01 -0.000283 0.29 -174.72 |
|
514. D(C 30,C 42,C 41,C 36) -0.85 -0.000009 -0.00 -0.85 |
|
515. D(C 22,C 42,C 41,C 40) -1.91 0.000085 -0.10 -2.01 |
|
516. D(C 22,C 42,C 41,C 36) 179.28 -0.000151 0.11 179.39 |
|
517. D(C 41,C 42,C 30,C 31) -1.10 -0.000107 0.08 -1.02 |
|
518. D(C 41,C 42,C 30,C 29) -177.29 -0.000644 0.59 -176.70 |
|
519. D(C 22,C 42,C 30,C 31) 178.76 0.000033 -0.03 178.73 |
|
520. D(C 22,C 42,C 30,C 29) 2.58 -0.000504 0.48 3.05 |
|
521. D(C 41,C 42,C 22,C 23) 179.71 0.000326 -0.29 179.43 |
|
522. D(C 41,C 42,C 22,C 21) 2.67 0.000242 -0.21 2.46 |
|
523. D(C 30,C 42,C 22,C 23) -0.15 0.000188 -0.17 -0.33 |
|
524. D(C 30,C 42,C 41,C 40) 177.96 0.000226 -0.22 177.74 |
|
525. D(C 30,C 42,C 22,C 21) -177.20 0.000103 -0.10 -177.30 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 19 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.917540 -2.489257 4.321960 |
|
C 5.814864 -1.402354 3.548307 |
|
C 7.062993 -0.635877 3.175831 |
|
C 7.009804 0.327861 1.990795 |
|
C 8.414578 0.949291 1.815743 |
|
C 9.267303 -0.175274 1.284629 |
|
C 10.390238 -0.084987 0.454610 |
|
C 10.734205 -1.038564 -0.662356 |
|
C 11.546496 -0.113423 -1.589140 |
|
C 12.891056 0.226970 -0.954776 |
|
C 12.780229 0.655256 0.491523 |
|
C 13.894721 0.975817 1.277622 |
|
C 15.022660 1.744974 0.649806 |
|
C 16.383598 1.613508 1.329069 |
|
C 16.342126 1.152763 2.757378 |
|
C 17.529739 1.166101 3.465214 |
|
C 17.573336 0.747328 4.781819 |
|
C 16.438893 0.260963 5.405007 |
|
C 16.559626 -0.120964 6.852537 |
|
C 15.334729 -0.791714 7.479084 |
|
C 14.184202 -1.075181 6.554578 |
|
C 13.171896 -1.857957 7.026267 |
|
C 11.989437 -2.090689 6.287161 |
|
C 10.941020 -2.840082 6.814590 |
|
C 9.728475 -2.969198 6.137503 |
|
C 8.596356 -3.611173 6.699861 |
|
C 7.369067 -3.546282 6.104219 |
|
C 7.212191 -2.875094 4.874391 |
|
C 8.340092 -2.387327 4.239709 |
|
C 9.600094 -2.367185 4.853271 |
|
C 10.682063 -1.649561 4.278684 |
|
C 10.526586 -1.020493 2.995154 |
|
C 9.345148 -1.194838 2.303203 |
|
C 8.118560 -1.737821 2.917108 |
|
C 11.634693 -0.202509 2.472012 |
|
C 11.599763 0.323357 1.153273 |
|
C 12.832205 -0.102440 3.192729 |
|
C 13.941670 0.575895 2.616787 |
|
C 15.175856 0.670854 3.364089 |
|
C 15.238272 0.175875 4.687992 |
|
C 14.103787 -0.513141 5.252693 |
|
C 12.949949 -0.706300 4.489126 |
|
C 11.868381 -1.479821 5.004763 |
|
H 5.041267 -3.033555 4.643619 |
|
H 4.855406 -0.987664 3.278006 |
|
H 7.350329 -0.051979 4.065369 |
|
H 6.271383 1.116251 2.149620 |
|
H 6.729673 -0.229931 1.093991 |
|
H 8.763652 1.248740 2.812477 |
|
H 8.411665 1.838354 1.187292 |
|
H 9.828232 -1.374115 -1.170571 |
|
H 11.308127 -1.918632 -0.359099 |
|
H 11.712850 -0.558903 -2.572228 |
|
H 10.959357 0.798089 -1.726415 |
|
H 13.452279 -0.714850 -0.877681 |
|
H 13.466652 0.893025 -1.597330 |
|
H 14.716942 2.798214 0.669841 |
|
H 15.115667 1.468549 -0.400174 |
|
H 17.019789 0.919759 0.769047 |
|
H 16.886303 2.584610 1.303258 |
|
H 18.431013 1.517056 2.982195 |
|
H 18.503081 0.795162 5.331245 |
|
H 16.781817 0.799071 7.403461 |
|
H 17.436837 -0.764209 6.964721 |
|
H 15.628418 -1.730905 7.954852 |
|
H 14.946661 -0.150674 8.277730 |
|
H 13.243882 -2.287646 8.016506 |
|
H 11.046240 -3.269522 7.801177 |
|
H 8.711531 -4.100254 7.656814 |
|
H 6.504640 -3.989490 6.578235 |
|
H 7.646501 -2.451369 2.223612 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.182530 -4.704014 8.167321 |
|
1 C 6.0000 0 12.011 10.988501 -2.650065 6.705329 |
|
2 C 6.0000 0 12.011 13.347123 -1.201633 6.001451 |
|
3 C 6.0000 0 12.011 13.246610 0.619567 3.762057 |
|
4 C 6.0000 0 12.011 15.901248 1.793899 3.431257 |
|
5 C 6.0000 0 12.011 17.512664 -0.331220 2.427597 |
|
6 C 6.0000 0 12.011 19.634705 -0.160602 0.859088 |
|
7 C 6.0000 0 12.011 20.284707 -1.962601 -1.251671 |
|
8 C 6.0000 0 12.011 21.819716 -0.214339 -3.003039 |
|
9 C 6.0000 0 12.011 24.360566 0.428911 -1.804265 |
|
10 C 6.0000 0 12.011 24.151133 1.238255 0.928844 |
|
11 C 6.0000 0 12.011 26.257216 1.844027 2.414356 |
|
12 C 6.0000 0 12.011 28.388713 3.297522 1.227956 |
|
13 C 6.0000 0 12.011 30.960513 3.049089 2.511576 |
|
14 C 6.0000 0 12.011 30.882143 2.178406 5.210689 |
|
15 C 6.0000 0 12.011 33.126405 2.203612 6.548306 |
|
16 C 6.0000 0 12.011 33.208793 1.412245 9.036329 |
|
17 C 6.0000 0 12.011 31.065005 0.493148 10.213982 |
|
18 C 6.0000 0 12.011 31.293159 -0.228589 12.949419 |
|
19 C 6.0000 0 12.011 28.978438 -1.496123 14.133421 |
|
20 C 6.0000 0 12.011 26.804257 -2.031797 12.386358 |
|
21 C 6.0000 0 12.011 24.891277 -3.511029 13.277721 |
|
22 C 6.0000 0 12.011 22.656753 -3.950830 11.881013 |
|
23 C 6.0000 0 12.011 20.675531 -5.366977 12.877709 |
|
24 C 6.0000 0 12.011 18.384154 -5.610972 11.598200 |
|
25 C 6.0000 0 12.011 16.244758 -6.824128 12.660903 |
|
26 C 6.0000 0 12.011 13.925518 -6.701501 11.535302 |
|
27 C 6.0000 0 12.011 13.629066 -5.433140 9.211264 |
|
28 C 6.0000 0 12.011 15.760490 -4.511394 8.011888 |
|
29 C 6.0000 0 12.011 18.141548 -4.473331 9.171353 |
|
30 C 6.0000 0 12.011 20.186175 -3.117219 8.085541 |
|
31 C 6.0000 0 12.011 19.892365 -1.928452 5.660021 |
|
32 C 6.0000 0 12.011 17.659770 -2.257916 4.352423 |
|
33 C 6.0000 0 12.011 15.341856 -3.284006 5.512535 |
|
34 C 6.0000 0 12.011 21.986384 -0.382687 4.671425 |
|
35 C 6.0000 0 12.011 21.920375 0.611057 2.179370 |
|
36 C 6.0000 0 12.011 24.249352 -0.193584 6.033383 |
|
37 C 6.0000 0 12.011 26.345939 1.088283 4.945012 |
|
38 C 6.0000 0 12.011 28.678212 1.267731 6.357207 |
|
39 C 6.0000 0 12.011 28.796161 0.332355 8.859021 |
|
40 C 6.0000 0 12.011 26.652295 -0.969697 9.926151 |
|
41 C 6.0000 0 12.011 24.471857 -1.334714 8.483218 |
|
42 C 6.0000 0 12.011 22.427991 -2.796456 9.457631 |
|
43 H 1.0000 0 1.008 9.526613 -5.732589 8.775168 |
|
44 H 1.0000 0 1.008 9.175387 -1.866414 6.194534 |
|
45 H 1.0000 0 1.008 13.890109 -0.098226 7.682434 |
|
46 H 1.0000 0 1.008 11.851197 2.109409 4.062194 |
|
47 H 1.0000 0 1.008 12.717239 -0.434506 2.067343 |
|
48 H 1.0000 0 1.008 16.560902 2.359777 5.314811 |
|
49 H 1.0000 0 1.008 15.895743 3.473985 2.243657 |
|
50 H 1.0000 0 1.008 18.572667 -2.596701 -2.212059 |
|
51 H 1.0000 0 1.008 21.369262 -3.625688 -0.678598 |
|
52 H 1.0000 0 1.008 22.134078 -1.056174 -4.860806 |
|
53 H 1.0000 0 1.008 20.710182 1.508170 -3.262451 |
|
54 H 1.0000 0 1.008 25.421123 -1.350871 -1.658576 |
|
55 H 1.0000 0 1.008 25.448284 1.687572 -3.018515 |
|
56 H 1.0000 0 1.008 27.810990 5.287859 1.265817 |
|
57 H 1.0000 0 1.008 28.564471 2.775156 -0.756220 |
|
58 H 1.0000 0 1.008 32.162740 1.738092 1.453289 |
|
59 H 1.0000 0 1.008 31.910487 4.884205 2.462801 |
|
60 H 1.0000 0 1.008 34.829566 2.866821 5.635532 |
|
61 H 1.0000 0 1.008 34.965756 1.502639 10.074593 |
|
62 H 1.0000 0 1.008 31.713039 1.510026 13.990513 |
|
63 H 1.0000 0 1.008 32.950846 -1.444147 13.161416 |
|
64 H 1.0000 0 1.008 29.533429 -3.270937 15.032492 |
|
65 H 1.0000 0 1.008 28.245097 -0.284732 15.642642 |
|
66 H 1.0000 0 1.008 25.027309 -4.323025 15.149001 |
|
67 H 1.0000 0 1.008 20.874368 -6.178501 14.742089 |
|
68 H 1.0000 0 1.008 16.462408 -7.748357 14.469281 |
|
69 H 1.0000 0 1.008 12.291987 -7.539043 12.431062 |
|
70 H 1.0000 0 1.008 14.449792 -4.632417 4.202018 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:23.851 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.13857953694168 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2790283 -0.108279E+03 0.264E-01 0.14 0.0 T |
|
2 -108.2068272 0.722011E-01 0.112E+00 0.36 1.0 T |
|
3 -108.2812489 -0.744217E-01 0.117E-01 0.18 1.0 T |
|
4 -108.2805037 0.745165E-03 0.137E-01 0.14 1.0 T |
|
5 -108.2818232 -0.131946E-02 0.731E-02 0.16 1.0 T |
|
6 -108.2823289 -0.505704E-03 0.192E-02 0.16 1.0 T |
|
7 -108.2823555 -0.266293E-04 0.768E-03 0.16 1.5 T |
|
8 -108.2823541 0.136895E-05 0.797E-03 0.16 1.5 T |
|
9 -108.2823578 -0.363642E-05 0.917E-04 0.16 12.9 T |
|
10 -108.2823577 0.869030E-07 0.153E-03 0.16 7.8 T |
|
11 -108.2823578 -0.134621E-06 0.403E-04 0.16 29.4 T |
|
12 -108.2823578 -0.865889E-08 0.987E-05 0.16 120.2 T |
|
|
|
*** convergence criteria satisfied after 12 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6542679 -17.8035 |
|
... ... ... ... |
|
94 2.0000 -0.3847021 -10.4683 |
|
95 2.0000 -0.3812678 -10.3748 |
|
96 2.0000 -0.3693092 -10.0494 |
|
97 2.0000 -0.3629777 -9.8771 |
|
98 2.0000 -0.3606651 -9.8142 |
|
99 2.0000 -0.3342321 -9.0949 |
|
100 1.9078 -0.3021351 -8.2215 (HOMO) |
|
101 0.0922 -0.2963774 -8.0648 (LUMO) |
|
102 -0.2711835 -7.3793 |
|
103 -0.2458038 -6.6887 |
|
104 -0.2344017 -6.3784 |
|
105 -0.2314605 -6.2984 |
|
... ... ... |
|
200 0.7475401 20.3416 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0057576 Eh 0.1567 eV |
|
Fermi-level -0.2992563 Eh -8.1432 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.183 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.353%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.894%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.198%) |
|
integral evaluation ... 0 min, 0.022 sec ( 11.819%) |
|
iterations ... 0 min, 0.084 sec ( 45.955%) |
|
molecular gradient ... 0 min, 0.074 sec ( 40.326%) |
|
printout ... 0 min, 0.001 sec ( 0.447%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.383140943864 Eh :: |
|
:: gradient norm 0.023518721765 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.156673256214 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.282357840462 Eh :: |
|
:: -> isotropic ES 0.006012069324 Eh :: |
|
:: -> anisotropic ES 0.012136412481 Eh :: |
|
:: -> anisotropic XC 0.047663439851 Eh :: |
|
:: -> dispersion -0.113839185250 Eh :: |
|
:: repulsion energy 1.898636012721 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.383140943864 Eh | |
|
| GRADIENT NORM 0.023518721765 Eh/α | |
|
| HOMO-LUMO GAP 0.156673256214 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:24.063 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.212 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.209 sec |
|
* ratio c/w: 0.986 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.184 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec |
|
* ratio c/w: 0.984 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.383140943860 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.383140944 Eh |
|
Current gradient norm .... 0.023518722 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.771983172 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.012024497 0.007882648 0.009719860 0.012008847 0.012456427 |
|
Length of the computed step .... 0.823389667 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.012024 |
|
iter: 1 x= -0.019676 g= 76.847348 f(x)= 0.587971 |
|
iter: 2 x= -0.028887 g= 26.059387 f(x)= 0.240034 |
|
iter: 3 x= -0.037413 g= 10.268505 f(x)= 0.087550 |
|
iter: 4 x= -0.041997 g= 5.297592 f(x)= 0.024285 |
|
iter: 5 x= -0.042864 g= 3.911557 f(x)= 0.003391 |
|
iter: 6 x= -0.042888 g= 3.705733 f(x)= 0.000090 |
|
iter: 7 x= -0.042888 g= 3.700159 f(x)= 0.000000 |
|
iter: 8 x= -0.042888 g= 3.700155 f(x)= 0.000000 |
|
iter: 9 x= -0.042888 g= 3.700155 f(x)= -0.000000 |
|
The output lambda is .... -0.042888 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0507888132 RMS(Int)= 0.3876219666 |
|
Iter 1: RMS(Cart)= 0.0014500255 RMS(Int)= 0.0005709780 |
|
Iter 2: RMS(Cart)= 0.0000828200 RMS(Int)= 0.0000357683 |
|
Iter 3: RMS(Cart)= 0.0000059505 RMS(Int)= 0.0000028730 |
|
Iter 4: RMS(Cart)= 0.0000004286 RMS(Int)= 0.0000002257 |
|
Iter 5: RMS(Cart)= 0.0000000325 RMS(Int)= 0.0000000173 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0046324727 0.0000050000 NO |
|
RMS gradient 0.0006565186 0.0001000000 NO |
|
MAX gradient 0.0036183662 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0779133248 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0048 Max(Angles) 1.25 |
|
Max(Dihed) 4.46 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3381 0.000244 -0.0007 1.3374 |
|
2. B(C 2,C 1) 1.5113 0.000256 -0.0011 1.5102 |
|
3. B(C 3,C 2) 1.5284 0.000175 -0.0013 1.5270 |
|
4. B(C 4,C 3) 1.5460 0.000632 -0.0026 1.5434 |
|
5. B(C 5,C 4) 1.5079 -0.000031 0.0020 1.5099 |
|
6. B(C 6,C 5) 1.3993 -0.001861 0.0048 1.4041 |
|
7. B(C 7,C 6) 1.5084 0.000287 -0.0026 1.5058 |
|
8. B(C 8,C 7) 1.5410 0.000016 0.0003 1.5413 |
|
9. B(C 9,C 8) 1.5252 -0.000028 0.0008 1.5260 |
|
10. B(C 10,C 9) 1.5124 0.000208 0.0003 1.5127 |
|
11. B(C 11,C 10) 1.4010 -0.000138 -0.0010 1.4000 |
|
12. B(C 12,C 11) 1.5027 -0.000021 0.0001 1.5027 |
|
13. B(C 13,C 12) 1.5267 0.000013 -0.0003 1.5264 |
|
14. B(C 14,C 13) 1.5014 0.000013 -0.0003 1.5011 |
|
15. B(C 15,C 14) 1.3826 0.000017 0.0001 1.3827 |
|
16. B(C 16,C 15) 1.3823 -0.000015 -0.0002 1.3821 |
|
17. B(C 17,C 16) 1.3827 0.000056 0.0002 1.3829 |
|
18. B(C 18,C 17) 1.5019 -0.000006 0.0000 1.5020 |
|
19. B(C 19,C 18) 1.5306 -0.000001 -0.0000 1.5306 |
|
20. B(C 20,C 19) 1.5029 0.000010 0.0001 1.5030 |
|
21. B(C 21,C 20) 1.3638 -0.000012 0.0003 1.3641 |
|
22. B(C 22,C 21) 1.4137 0.000079 -0.0003 1.4134 |
|
23. B(C 23,C 22) 1.3925 0.000081 0.0000 1.3925 |
|
24. B(C 24,C 23) 1.3948 0.000044 -0.0001 1.3946 |
|
25. B(C 25,C 24) 1.4178 0.000134 -0.0004 1.4174 |
|
26. B(C 26,C 25) 1.3657 0.000089 -0.0003 1.3654 |
|
27. B(C 27,C 26) 1.4098 0.000147 -0.0006 1.4092 |
|
28. B(C 27,C 0) 1.4595 0.000077 -0.0007 1.4588 |
|
29. B(C 28,C 27) 1.3831 -0.000377 0.0011 1.3841 |
|
30. B(C 29,C 28) 1.4016 0.000209 -0.0002 1.4014 |
|
31. B(C 29,C 24) 1.4241 -0.000036 0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4198 -0.000228 0.0011 1.4209 |
|
33. B(C 31,C 30) 1.4378 0.000707 -0.0019 1.4360 |
|
34. B(C 32,C 31) 1.3802 -0.000867 0.0036 1.3838 |
|
35. B(C 32,C 5) 1.4433 0.000630 -0.0030 1.4403 |
|
36. B(C 33,C 32) 1.4752 -0.000893 0.0027 1.4779 |
|
37. B(C 33,C 28) 1.4900 -0.000315 0.0019 1.4919 |
|
38. B(C 33,C 2) 1.5477 0.000091 -0.0012 1.5465 |
|
39. B(C 34,C 31) 1.4733 0.000987 -0.0017 1.4716 |
|
40. B(C 35,C 34) 1.4202 -0.000582 0.0002 1.4203 |
|
41. B(C 35,C 10) 1.3934 -0.000418 -0.0015 1.3919 |
|
42. B(C 35,C 6) 1.4553 0.000547 -0.0031 1.4522 |
|
43. B(C 36,C 34) 1.4012 -0.000127 -0.0004 1.4009 |
|
44. B(C 37,C 36) 1.4222 -0.000005 0.0003 1.4225 |
|
45. B(C 37,C 11) 1.3984 0.000043 -0.0002 1.3982 |
|
46. B(C 38,C 37) 1.4459 -0.000020 0.0003 1.4462 |
|
47. B(C 38,C 14) 1.4002 -0.000033 -0.0001 1.4001 |
|
48. B(C 39,C 38) 1.4148 -0.000035 -0.0001 1.4147 |
|
49. B(C 39,C 17) 1.4010 -0.000010 -0.0001 1.4009 |
|
50. B(C 40,C 39) 1.4425 0.000184 0.0000 1.4425 |
|
51. B(C 40,C 20) 1.4203 0.000201 -0.0009 1.4194 |
|
52. B(C 41,C 40) 1.3970 -0.000223 0.0007 1.3978 |
|
53. B(C 41,C 36) 1.4350 0.000152 -0.0003 1.4347 |
|
54. B(C 42,C 41) 1.4262 0.000357 -0.0009 1.4253 |
|
55. B(C 42,C 30) 1.4012 -0.000222 0.0014 1.4026 |
|
56. B(C 42,C 22) 1.4256 0.000052 -0.0003 1.4253 |
|
57. B(H 43,C 0) 1.0805 -0.000003 -0.0000 1.0805 |
|
58. B(H 44,C 1) 1.0796 0.000007 -0.0001 1.0796 |
|
59. B(H 45,C 2) 1.1022 -0.000027 0.0002 1.1024 |
|
60. B(H 46,C 3) 1.0918 -0.000029 0.0002 1.0920 |
|
61. B(H 47,C 3) 1.0926 -0.000001 0.0001 1.0927 |
|
62. B(H 48,C 4) 1.0977 0.000086 -0.0008 1.0969 |
|
63. B(H 49,C 4) 1.0888 -0.000122 0.0005 1.0893 |
|
64. B(H 50,C 7) 1.0916 0.000020 -0.0002 1.0915 |
|
65. B(H 51,C 7) 1.0936 0.000072 -0.0004 1.0932 |
|
66. B(H 52,C 8) 1.0921 0.000005 0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0929 -0.000018 0.0002 1.0931 |
|
68. B(H 54,C 9) 1.0991 0.000053 -0.0000 1.0991 |
|
69. B(H 55,C 9) 1.0899 -0.000060 0.0002 1.0901 |
|
70. B(H 56,C 12) 1.0969 0.000018 -0.0000 1.0969 |
|
71. B(H 57,C 12) 1.0897 -0.000057 0.0001 1.0898 |
|
72. B(H 58,C 13) 1.0953 -0.000025 0.0001 1.0954 |
|
73. B(H 59,C 13) 1.0938 0.000025 -0.0001 1.0937 |
|
74. B(H 60,C 15) 1.0811 0.000011 0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000002 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0951 0.000013 -0.0001 1.0951 |
|
77. B(H 63,C 18) 1.0935 -0.000011 0.0001 1.0937 |
|
78. B(H 64,C 19) 1.0930 -0.000002 0.0001 1.0931 |
|
79. B(H 65,C 19) 1.0952 0.000000 -0.0001 1.0951 |
|
80. B(H 66,C 21) 1.0818 0.000009 0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0811 0.000012 -0.0000 1.0811 |
|
82. B(H 68,C 25) 1.0808 -0.000001 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0809 -0.000004 0.0000 1.0809 |
|
84. B(H 70,C 33) 1.1013 -0.000011 -0.0001 1.1012 |
|
85. A(C 1,C 0,C 27) 120.11 -0.000103 -0.08 120.03 |
|
86. A(C 27,C 0,H 43) 118.26 0.000056 0.01 118.28 |
|
87. A(C 1,C 0,H 43) 121.27 0.000018 0.10 121.36 |
|
88. A(C 0,C 1,C 2) 119.41 0.000099 -0.08 119.33 |
|
89. A(C 0,C 1,H 44) 121.67 -0.000123 0.14 121.80 |
|
90. A(C 2,C 1,H 44) 118.52 -0.000041 0.03 118.55 |
|
91. A(C 33,C 2,H 45) 109.53 0.000607 -0.60 108.93 |
|
92. A(C 3,C 2,C 33) 110.06 -0.000215 0.28 110.34 |
|
93. A(C 1,C 2,H 45) 106.56 -0.000207 0.28 106.84 |
|
94. A(C 1,C 2,C 33) 104.08 -0.000415 0.41 104.50 |
|
95. A(C 1,C 2,C 3) 118.83 0.000512 -0.50 118.33 |
|
96. A(C 3,C 2,H 45) 107.51 -0.000226 0.08 107.58 |
|
97. A(C 2,C 3,C 4) 108.04 -0.000021 0.18 108.22 |
|
98. A(C 4,C 3,H 46) 109.92 -0.000367 0.32 110.24 |
|
99. A(C 2,C 3,H 47) 108.87 -0.000103 0.18 109.05 |
|
100. A(C 4,C 3,H 47) 110.20 0.000335 -0.39 109.81 |
|
101. A(C 2,C 3,H 46) 111.47 0.000132 -0.26 111.21 |
|
102. A(H 46,C 3,H 47) 108.34 0.000033 -0.04 108.30 |
|
103. A(C 3,C 4,H 48) 107.20 -0.000499 0.61 107.82 |
|
104. A(C 3,C 4,H 49) 113.03 0.000408 -0.55 112.48 |
|
105. A(C 5,C 4,H 48) 110.09 -0.000118 0.46 110.55 |
|
106. A(C 3,C 4,C 5) 104.71 -0.000425 0.21 104.92 |
|
107. A(H 48,C 4,H 49) 107.59 -0.000378 0.41 108.00 |
|
108. A(C 5,C 4,H 49) 114.03 0.000931 -1.25 112.78 |
|
109. A(C 4,C 5,C 6) 127.92 0.000481 -0.95 126.97 |
|
110. A(C 4,C 5,C 32) 107.98 -0.001178 0.93 108.92 |
|
111. A(C 6,C 5,C 32) 114.89 0.000729 0.10 115.00 |
|
112. A(C 7,C 6,C 35) 110.08 -0.000282 0.37 110.45 |
|
113. A(C 5,C 6,C 35) 113.60 -0.000149 0.33 113.93 |
|
114. A(C 5,C 6,C 7) 125.55 -0.000749 0.86 126.41 |
|
115. A(C 6,C 7,H 51) 115.03 0.000305 -0.18 114.85 |
|
116. A(C 8,C 7,H 50) 110.00 0.000030 0.11 110.11 |
|
117. A(C 6,C 7,H 50) 110.48 -0.000196 0.23 110.71 |
|
118. A(C 6,C 7,C 8) 100.72 -0.000011 -0.23 100.49 |
|
119. A(H 50,C 7,H 51) 108.50 -0.000216 0.15 108.65 |
|
120. A(C 8,C 7,H 51) 111.92 0.000101 -0.12 111.79 |
|
121. A(C 7,C 8,C 9) 110.40 -0.000162 0.21 110.61 |
|
122. A(C 9,C 8,H 52) 109.34 -0.000011 -0.03 109.31 |
|
123. A(C 7,C 8,H 52) 112.14 -0.000026 0.05 112.18 |
|
124. A(C 9,C 8,H 53) 109.86 0.000134 -0.12 109.74 |
|
125. A(H 52,C 8,H 53) 108.00 0.000046 -0.08 107.91 |
|
126. A(C 7,C 8,H 53) 107.04 0.000028 -0.04 107.01 |
|
127. A(C 8,C 9,H 55) 110.90 0.000156 -0.34 110.56 |
|
128. A(C 10,C 9,H 55) 115.43 0.000222 -0.24 115.19 |
|
129. A(C 8,C 9,C 10) 113.35 -0.000009 0.11 113.46 |
|
130. A(C 10,C 9,H 54) 102.30 -0.000297 0.35 102.65 |
|
131. A(C 8,C 9,H 54) 106.74 -0.000087 0.15 106.89 |
|
132. A(H 54,C 9,H 55) 107.18 -0.000059 0.03 107.21 |
|
133. A(C 11,C 10,C 35) 117.51 -0.000254 0.42 117.93 |
|
134. A(C 9,C 10,C 35) 116.67 -0.000455 0.39 117.05 |
|
135. A(C 9,C 10,C 11) 122.89 0.000239 -0.13 122.76 |
|
136. A(C 10,C 11,C 37) 119.91 -0.000249 0.04 119.95 |
|
137. A(C 12,C 11,C 37) 121.42 0.000014 -0.03 121.39 |
|
138. A(C 10,C 11,C 12) 118.67 0.000231 -0.08 118.60 |
|
139. A(H 56,C 12,H 57) 106.56 -0.000095 0.11 106.66 |
|
140. A(C 13,C 12,H 57) 109.32 0.000049 -0.14 109.17 |
|
141. A(C 11,C 12,C 13) 116.05 0.000080 -0.07 115.98 |
|
142. A(C 11,C 12,H 57) 109.68 -0.000038 0.10 109.79 |
|
143. A(C 13,C 12,H 56) 108.84 0.000018 0.03 108.88 |
|
144. A(C 11,C 12,H 56) 105.94 -0.000032 -0.02 105.92 |
|
145. A(C 12,C 13,C 14) 115.16 -0.000010 -0.03 115.13 |
|
146. A(H 58,C 13,H 59) 106.46 -0.000011 0.01 106.47 |
|
147. A(C 12,C 13,H 59) 108.83 0.000040 -0.02 108.81 |
|
148. A(C 14,C 13,H 59) 107.91 -0.000149 0.13 108.05 |
|
149. A(C 14,C 13,H 58) 107.94 0.000122 -0.08 107.86 |
|
150. A(C 12,C 13,H 58) 110.17 0.000004 -0.01 110.16 |
|
151. A(C 13,C 14,C 15) 117.41 -0.000053 0.01 117.42 |
|
152. A(C 15,C 14,C 38) 119.80 0.000011 0.02 119.82 |
|
153. A(C 13,C 14,C 38) 122.74 0.000045 -0.04 122.71 |
|
154. A(C 14,C 15,C 16) 120.78 -0.000005 -0.02 120.76 |
|
155. A(C 16,C 15,H 60) 119.84 -0.000009 0.02 119.86 |
|
156. A(C 14,C 15,H 60) 119.37 0.000014 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.86 -0.000011 0.01 119.86 |
|
158. A(C 17,C 16,H 61) 119.48 0.000044 -0.01 119.47 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000033 0.01 120.67 |
|
160. A(C 18,C 17,C 39) 123.14 -0.000032 0.04 123.18 |
|
161. A(C 16,C 17,C 39) 119.59 0.000022 0.01 119.60 |
|
162. A(C 16,C 17,C 18) 117.25 0.000005 -0.05 117.20 |
|
163. A(C 19,C 18,H 62) 108.94 -0.000060 0.07 109.01 |
|
164. A(C 19,C 18,H 63) 110.01 0.000057 -0.06 109.95 |
|
165. A(H 62,C 18,H 63) 106.25 -0.000002 0.01 106.25 |
|
166. A(C 17,C 18,H 63) 108.24 0.000076 -0.08 108.16 |
|
167. A(C 17,C 18,H 62) 106.71 -0.000085 0.08 106.79 |
|
168. A(C 17,C 18,C 19) 116.21 0.000009 -0.01 116.20 |
|
169. A(C 20,C 19,H 65) 106.72 -0.000065 0.05 106.77 |
|
170. A(C 20,C 19,H 64) 108.14 0.000019 -0.04 108.10 |
|
171. A(C 18,C 19,C 20) 116.33 0.000058 -0.01 116.32 |
|
172. A(C 18,C 19,H 64) 109.86 0.000047 -0.07 109.79 |
|
173. A(H 64,C 19,H 65) 106.30 0.000009 0.01 106.31 |
|
174. A(C 18,C 19,H 65) 109.00 -0.000074 0.06 109.06 |
|
175. A(C 19,C 20,C 21) 117.63 0.000003 -0.00 117.62 |
|
176. A(C 21,C 20,C 40) 120.14 0.000056 -0.06 120.08 |
|
177. A(C 19,C 20,C 40) 122.18 -0.000062 0.07 122.25 |
|
178. A(C 20,C 21,C 22) 122.31 0.000013 0.01 122.32 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000018 -0.00 117.96 |
|
180. A(C 20,C 21,H 66) 119.68 0.000002 -0.01 119.67 |
|
181. A(C 21,C 22,C 23) 121.35 0.000105 -0.06 121.29 |
|
182. A(C 23,C 22,C 42) 120.49 -0.000024 -0.01 120.48 |
|
183. A(C 21,C 22,C 42) 118.08 -0.000080 0.07 118.15 |
|
184. A(C 22,C 23,C 24) 121.37 0.000072 -0.01 121.36 |
|
185. A(C 24,C 23,H 67) 119.40 -0.000042 -0.00 119.39 |
|
186. A(C 22,C 23,H 67) 119.09 -0.000029 0.01 119.10 |
|
187. A(C 23,C 24,C 29) 118.49 -0.000168 0.07 118.56 |
|
188. A(C 23,C 24,C 25) 122.93 0.000278 -0.15 122.78 |
|
189. A(C 25,C 24,C 29) 118.50 -0.000103 0.07 118.57 |
|
190. A(C 24,C 25,C 26) 121.54 0.000088 -0.08 121.46 |
|
191. A(C 26,C 25,H 68) 120.23 -0.000054 0.05 120.27 |
|
192. A(C 24,C 25,H 68) 118.10 -0.000040 0.04 118.14 |
|
193. A(C 25,C 26,C 27) 120.20 -0.000046 0.01 120.21 |
|
194. A(C 27,C 26,H 69) 119.26 -0.000014 -0.03 119.23 |
|
195. A(C 25,C 26,H 69) 120.52 0.000060 0.02 120.55 |
|
196. A(C 26,C 27,C 28) 118.52 -0.000061 0.09 118.61 |
|
197. A(C 0,C 27,C 28) 117.16 -0.000174 0.23 117.39 |
|
198. A(C 0,C 27,C 26) 123.69 0.000189 -0.26 123.43 |
|
199. A(C 29,C 28,C 33) 121.06 -0.000289 0.07 121.13 |
|
200. A(C 27,C 28,C 33) 116.09 0.000108 0.06 116.15 |
|
201. A(C 27,C 28,C 29) 122.50 0.000203 -0.16 122.34 |
|
202. A(C 28,C 29,C 30) 121.01 -0.000016 0.01 121.02 |
|
203. A(C 24,C 29,C 30) 120.66 0.000083 -0.06 120.59 |
|
204. A(C 24,C 29,C 28) 118.02 -0.000049 0.02 118.04 |
|
205. A(C 31,C 30,C 42) 120.07 -0.000066 -0.01 120.07 |
|
206. A(C 29,C 30,C 42) 119.78 0.000176 -0.06 119.72 |
|
207. A(C 29,C 30,C 31) 120.00 -0.000084 0.03 120.03 |
|
208. A(C 32,C 31,C 34) 122.41 0.000333 -0.02 122.39 |
|
209. A(C 30,C 31,C 34) 118.59 -0.000059 -0.11 118.48 |
|
210. A(C 30,C 31,C 32) 119.00 -0.000268 0.13 119.13 |
|
211. A(C 31,C 32,C 33) 123.34 0.000304 -0.10 123.24 |
|
212. A(C 5,C 32,C 33) 120.59 0.000890 -0.32 120.27 |
|
213. A(C 5,C 32,C 31) 108.10 -0.001223 0.59 108.69 |
|
214. A(C 28,C 33,C 32) 113.97 0.000259 -0.01 113.96 |
|
215. A(C 2,C 33,C 32) 112.00 -0.000192 -0.05 111.95 |
|
216. A(C 2,C 33,C 28) 105.27 -0.000035 -0.07 105.20 |
|
217. A(C 32,C 33,H 70) 109.44 -0.000037 -0.06 109.38 |
|
218. A(C 28,C 33,H 70) 109.89 0.000149 -0.15 109.74 |
|
219. A(C 2,C 33,H 70) 105.92 -0.000172 0.31 106.23 |
|
220. A(C 35,C 34,C 36) 118.18 -0.000058 -0.05 118.12 |
|
221. A(C 31,C 34,C 36) 119.99 -0.000148 0.21 120.20 |
|
222. A(C 31,C 34,C 35) 121.12 0.000143 -0.09 121.02 |
|
223. A(C 10,C 35,C 34) 120.56 0.000099 0.23 120.79 |
|
224. A(C 6,C 35,C 34) 111.24 -0.000563 0.24 111.49 |
|
225. A(C 6,C 35,C 10) 122.88 0.000201 -0.07 122.81 |
|
226. A(C 37,C 36,C 41) 120.17 0.000016 0.01 120.18 |
|
227. A(C 34,C 36,C 41) 120.31 0.000090 -0.10 120.21 |
|
228. A(C 34,C 36,C 37) 119.50 -0.000111 0.08 119.58 |
|
229. A(C 36,C 37,C 38) 119.20 0.000050 -0.02 119.18 |
|
230. A(C 11,C 37,C 38) 120.32 -0.000039 0.01 120.33 |
|
231. A(C 11,C 37,C 36) 119.87 -0.000044 0.07 119.94 |
|
232. A(C 37,C 38,C 39) 119.89 -0.000057 0.03 119.92 |
|
233. A(C 14,C 38,C 39) 119.28 0.000018 -0.00 119.28 |
|
234. A(C 14,C 38,C 37) 120.64 0.000032 -0.02 120.62 |
|
235. A(C 38,C 39,C 40) 119.92 -0.000011 -0.02 119.90 |
|
236. A(C 17,C 39,C 40) 120.18 0.000035 0.02 120.20 |
|
237. A(C 17,C 39,C 38) 119.70 -0.000023 -0.00 119.70 |
|
238. A(C 39,C 40,C 41) 120.11 0.000082 0.01 120.12 |
|
239. A(C 20,C 40,C 41) 119.54 0.000002 0.01 119.55 |
|
240. A(C 20,C 40,C 39) 120.22 -0.000087 -0.01 120.21 |
|
241. A(C 40,C 41,C 42) 120.25 -0.000052 0.06 120.31 |
|
242. A(C 36,C 41,C 42) 119.51 0.000142 -0.07 119.44 |
|
243. A(C 36,C 41,C 40) 120.22 -0.000087 -0.00 120.22 |
|
244. A(C 30,C 42,C 41) 121.36 0.000054 0.06 121.42 |
|
245. A(C 22,C 42,C 41) 119.55 0.000057 -0.10 119.45 |
|
246. A(C 22,C 42,C 30) 119.09 -0.000111 0.03 119.12 |
|
247. D(C 2,C 1,C 0,C 27) 4.18 0.000274 -0.22 3.96 |
|
248. D(H 44,C 1,C 0,C 27) -168.41 0.000874 -1.00 -169.41 |
|
249. D(H 44,C 1,C 0,H 43) 4.59 0.000591 -0.73 3.86 |
|
250. D(C 2,C 1,C 0,H 43) 177.18 -0.000009 0.05 177.22 |
|
251. D(C 3,C 2,C 1,H 44) -25.04 -0.001041 1.30 -23.73 |
|
252. D(C 33,C 2,C 1,C 0) 39.33 -0.000166 0.16 39.49 |
|
253. D(C 33,C 2,C 1,H 44) -147.85 -0.000754 0.92 -146.92 |
|
254. D(H 45,C 2,C 1,H 44) 96.42 -0.001162 1.30 97.72 |
|
255. D(H 45,C 2,C 1,C 0) -76.40 -0.000574 0.54 -75.87 |
|
256. D(C 3,C 2,C 1,C 0) 162.14 -0.000453 0.54 162.68 |
|
257. D(H 46,C 3,C 2,C 33) -179.98 0.000443 -0.48 -180.46 |
|
258. D(C 4,C 3,C 2,C 33) -59.10 0.000056 -0.12 -59.22 |
|
259. D(C 4,C 3,C 2,C 1) -178.88 0.000425 -0.56 -179.45 |
|
260. D(H 47,C 3,C 2,C 33) 60.57 0.000387 -0.38 60.19 |
|
261. D(H 46,C 3,C 2,C 1) 60.24 0.000811 -0.92 59.32 |
|
262. D(H 47,C 3,C 2,H 45) 179.80 0.000863 -0.91 178.89 |
|
263. D(C 4,C 3,C 2,H 45) 60.13 0.000532 -0.65 59.48 |
|
264. D(H 47,C 3,C 2,C 1) -59.22 0.000756 -0.82 -60.03 |
|
265. D(H 46,C 3,C 2,H 45) -60.74 0.000918 -1.01 -61.75 |
|
266. D(H 48,C 4,C 3,C 2) -45.68 0.001652 -1.93 -47.60 |
|
267. D(C 5,C 4,C 3,C 2) 71.26 0.001088 -1.06 70.20 |
|
268. D(H 48,C 4,C 3,H 47) -164.50 0.001598 -2.03 -166.53 |
|
269. D(H 49,C 4,C 3,C 2) -164.06 0.002204 -2.55 -166.61 |
|
270. D(H 49,C 4,C 3,H 46) -42.22 0.002130 -2.56 -44.78 |
|
271. D(H 49,C 4,C 3,H 47) 77.11 0.002150 -2.65 74.46 |
|
272. D(C 5,C 4,C 3,H 46) -166.90 0.001014 -1.07 -167.97 |
|
273. D(C 5,C 4,C 3,H 47) -47.57 0.001034 -1.16 -48.73 |
|
274. D(H 48,C 4,C 3,H 46) 76.16 0.001578 -1.94 74.22 |
|
275. D(C 6,C 5,C 4,H 48) -94.24 -0.001699 1.57 -92.66 |
|
276. D(C 6,C 5,C 4,H 49) 26.78 -0.001628 1.58 28.36 |
|
277. D(C 6,C 5,C 4,C 3) 150.83 -0.000843 0.54 151.37 |
|
278. D(C 32,C 5,C 4,H 48) 50.24 -0.001505 1.90 52.15 |
|
279. D(C 32,C 5,C 4,H 49) 171.26 -0.001435 1.91 173.17 |
|
280. D(C 32,C 5,C 4,C 3) -64.69 -0.000650 0.87 -63.82 |
|
281. D(C 35,C 6,C 5,C 4) 77.67 -0.001459 1.52 79.18 |
|
282. D(C 35,C 6,C 5,C 32) -64.80 -0.001113 0.99 -63.81 |
|
283. D(C 7,C 6,C 5,C 4) -141.73 -0.003434 3.84 -137.89 |
|
284. D(C 7,C 6,C 5,C 32) 75.80 -0.003089 3.31 79.11 |
|
285. D(H 51,C 7,C 6,C 35) 54.94 0.000447 -0.64 54.31 |
|
286. D(H 50,C 7,C 6,C 5) 36.45 0.002098 -2.61 33.84 |
|
287. D(C 8,C 7,C 6,C 35) -65.57 0.000181 -0.22 -65.79 |
|
288. D(C 8,C 7,C 6,C 5) 152.70 0.002049 -2.44 150.26 |
|
289. D(H 51,C 7,C 6,C 5) -86.79 0.002314 -2.85 -89.65 |
|
290. D(H 50,C 7,C 6,C 35) 178.18 0.000231 -0.39 177.80 |
|
291. D(H 53,C 8,C 7,H 51) -172.11 -0.000338 0.25 -171.86 |
|
292. D(H 53,C 8,C 7,H 50) 67.20 -0.000151 0.06 67.26 |
|
293. D(H 52,C 8,C 7,H 51) 69.62 -0.000397 0.35 69.97 |
|
294. D(H 52,C 8,C 7,C 6) -167.67 0.000005 -0.08 -167.75 |
|
295. D(H 52,C 8,C 7,H 50) -51.07 -0.000211 0.16 -50.91 |
|
296. D(C 9,C 8,C 7,H 51) -52.57 -0.000250 0.20 -52.37 |
|
297. D(H 53,C 8,C 7,C 6) -49.41 0.000065 -0.18 -49.58 |
|
298. D(C 9,C 8,C 7,H 50) -173.26 -0.000063 0.01 -173.25 |
|
299. D(C 9,C 8,C 7,C 6) 70.14 0.000153 -0.22 69.91 |
|
300. D(H 55,C 9,C 8,H 53) -61.35 -0.001762 2.10 -59.26 |
|
301. D(H 55,C 9,C 8,C 7) -179.18 -0.001781 2.08 -177.09 |
|
302. D(H 55,C 9,C 8,H 52) 57.00 -0.001632 1.90 58.91 |
|
303. D(H 54,C 9,C 8,H 52) -59.42 -0.001594 1.96 -57.46 |
|
304. D(H 54,C 9,C 8,H 53) -177.78 -0.001724 2.15 -175.63 |
|
305. D(C 10,C 9,C 8,H 53) 70.37 -0.001313 1.60 71.97 |
|
306. D(H 54,C 9,C 8,C 7) 64.39 -0.001743 2.14 66.53 |
|
307. D(C 10,C 9,C 8,H 52) -171.27 -0.001184 1.41 -169.86 |
|
308. D(C 10,C 9,C 8,C 7) -47.45 -0.001332 1.59 -45.87 |
|
309. D(C 11,C 10,C 9,C 8) 178.11 0.000659 -0.59 177.52 |
|
310. D(C 11,C 10,C 9,H 54) 63.57 0.000935 -1.00 62.57 |
|
311. D(C 35,C 10,C 9,H 55) 147.45 0.002686 -3.27 144.18 |
|
312. D(C 35,C 10,C 9,C 8) 17.99 0.002256 -2.73 15.26 |
|
313. D(C 11,C 10,C 9,H 55) -52.43 0.001089 -1.13 -53.56 |
|
314. D(C 35,C 10,C 9,H 54) -96.55 0.002532 -3.14 -99.69 |
|
315. D(C 37,C 11,C 10,C 35) 19.47 0.001973 -2.29 17.19 |
|
316. D(C 37,C 11,C 10,C 9) -140.49 0.003618 -4.46 -144.95 |
|
317. D(C 12,C 11,C 10,C 35) -160.74 0.000707 -0.79 -161.53 |
|
318. D(C 12,C 11,C 10,C 9) 39.29 0.002352 -2.96 36.33 |
|
319. D(H 57,C 12,C 11,C 37) 146.72 -0.000115 0.11 146.82 |
|
320. D(H 57,C 12,C 11,C 10) -33.06 0.001172 -1.39 -34.45 |
|
321. D(H 56,C 12,C 11,C 37) -98.64 -0.000261 0.26 -98.38 |
|
322. D(H 56,C 12,C 11,C 10) 81.58 0.001026 -1.24 80.34 |
|
323. D(C 13,C 12,C 11,C 37) 22.26 -0.000211 0.25 22.51 |
|
324. D(C 13,C 12,C 11,C 10) -157.52 0.001076 -1.25 -158.77 |
|
325. D(H 59,C 13,C 12,H 56) -22.39 0.000705 -0.86 -23.25 |
|
326. D(H 58,C 13,C 12,H 57) -22.74 0.000616 -0.78 -23.53 |
|
327. D(H 58,C 13,C 12,H 56) -138.76 0.000693 -0.85 -139.61 |
|
328. D(H 58,C 13,C 12,C 11) 101.91 0.000667 -0.81 101.10 |
|
329. D(H 59,C 13,C 12,C 11) -141.72 0.000679 -0.82 -142.54 |
|
330. D(C 14,C 13,C 12,H 57) -145.10 0.000458 -0.65 -145.75 |
|
331. D(C 14,C 13,C 12,H 56) 98.88 0.000535 -0.72 98.16 |
|
332. D(H 59,C 13,C 12,H 57) 93.63 0.000628 -0.79 92.83 |
|
333. D(C 14,C 13,C 12,C 11) -20.45 0.000509 -0.67 -21.12 |
|
334. D(C 38,C 14,C 13,H 58) -113.63 -0.000615 0.79 -112.84 |
|
335. D(C 38,C 14,C 13,H 59) 131.68 -0.000588 0.76 132.44 |
|
336. D(C 15,C 14,C 13,H 58) 63.80 -0.000551 0.72 64.52 |
|
337. D(C 15,C 14,C 13,H 59) -50.89 -0.000524 0.68 -50.21 |
|
338. D(C 38,C 14,C 13,C 12) 9.91 -0.000522 0.70 10.61 |
|
339. D(C 15,C 14,C 13,C 12) -172.66 -0.000458 0.62 -172.04 |
|
340. D(H 60,C 15,C 14,C 38) 178.51 -0.000068 0.07 178.59 |
|
341. D(H 60,C 15,C 14,C 13) 1.01 -0.000130 0.15 1.16 |
|
342. D(C 16,C 15,C 14,C 38) -2.02 -0.000081 0.09 -1.93 |
|
343. D(C 16,C 15,C 14,C 13) -179.53 -0.000143 0.17 -179.36 |
|
344. D(H 61,C 16,C 15,C 14) -177.95 0.000123 -0.14 -178.10 |
|
345. D(C 17,C 16,C 15,H 60) -178.22 -0.000006 -0.01 -178.23 |
|
346. D(C 17,C 16,C 15,C 14) 2.32 0.000007 -0.02 2.30 |
|
347. D(H 61,C 16,C 15,H 60) 1.51 0.000110 -0.13 1.38 |
|
348. D(C 39,C 17,C 16,H 61) -178.88 -0.000002 -0.00 -178.88 |
|
349. D(C 39,C 17,C 16,C 15) 0.85 0.000113 -0.12 0.73 |
|
350. D(C 18,C 17,C 16,H 61) 2.67 0.000165 -0.20 2.46 |
|
351. D(C 18,C 17,C 16,C 15) -177.60 0.000280 -0.32 -177.93 |
|
352. D(H 63,C 18,C 17,C 39) 132.10 0.000521 -0.64 131.45 |
|
353. D(H 62,C 18,C 17,C 39) -113.92 0.000513 -0.63 -114.55 |
|
354. D(H 62,C 18,C 17,C 16) 64.48 0.000340 -0.43 64.05 |
|
355. D(H 63,C 18,C 17,C 16) -49.51 0.000348 -0.44 -49.95 |
|
356. D(C 19,C 18,C 17,C 39) 7.78 0.000376 -0.49 7.29 |
|
357. D(C 19,C 18,C 17,C 16) -173.82 0.000204 -0.28 -174.11 |
|
358. D(H 65,C 19,C 18,H 63) 119.86 -0.000172 0.22 120.08 |
|
359. D(H 65,C 19,C 18,C 17) -116.74 -0.000015 0.05 -116.69 |
|
360. D(H 64,C 19,C 18,H 63) 3.75 -0.000166 0.21 3.96 |
|
361. D(H 64,C 19,C 18,H 62) -112.34 -0.000161 0.20 -112.14 |
|
362. D(H 64,C 19,C 18,C 17) 127.15 -0.000010 0.05 127.19 |
|
363. D(C 20,C 19,C 18,H 63) -119.48 -0.000274 0.33 -119.16 |
|
364. D(H 65,C 19,C 18,H 62) 3.77 -0.000166 0.21 3.98 |
|
365. D(C 20,C 19,C 18,H 62) 124.43 -0.000269 0.31 124.74 |
|
366. D(C 20,C 19,C 18,C 17) 3.91 -0.000118 0.16 4.07 |
|
367. D(C 40,C 20,C 19,H 65) 108.97 -0.000276 0.32 109.30 |
|
368. D(C 40,C 20,C 19,H 64) -137.02 -0.000289 0.34 -136.68 |
|
369. D(C 40,C 20,C 19,C 18) -12.89 -0.000169 0.21 -12.68 |
|
370. D(C 21,C 20,C 19,H 65) -68.38 -0.000196 0.22 -68.15 |
|
371. D(C 21,C 20,C 19,H 64) 45.64 -0.000209 0.24 45.88 |
|
372. D(C 21,C 20,C 19,C 18) 169.76 -0.000088 0.11 169.87 |
|
373. D(C 22,C 21,C 20,C 19) 174.28 0.000026 -0.02 174.27 |
|
374. D(H 66,C 21,C 20,C 40) 179.59 0.000174 -0.21 179.38 |
|
375. D(H 66,C 21,C 20,C 19) -3.00 0.000092 -0.11 -3.11 |
|
376. D(C 22,C 21,C 20,C 40) -3.12 0.000108 -0.12 -3.24 |
|
377. D(C 42,C 22,C 21,H 66) 177.43 -0.000298 0.34 177.77 |
|
378. D(C 42,C 22,C 21,C 20) 0.11 -0.000233 0.24 0.35 |
|
379. D(C 23,C 22,C 21,H 66) 0.49 -0.000327 0.34 0.84 |
|
380. D(C 23,C 22,C 21,C 20) -176.84 -0.000263 0.25 -176.58 |
|
381. D(H 67,C 23,C 22,C 42) -178.25 0.000224 -0.28 -178.53 |
|
382. D(H 67,C 23,C 22,C 21) -1.38 0.000252 -0.29 -1.67 |
|
383. D(C 24,C 23,C 22,C 42) -2.75 0.000237 -0.25 -3.00 |
|
384. D(C 24,C 23,C 22,C 21) 174.12 0.000266 -0.26 173.86 |
|
385. D(C 29,C 24,C 23,H 67) 178.44 -0.000334 0.38 178.82 |
|
386. D(C 29,C 24,C 23,C 22) 2.95 -0.000347 0.35 3.30 |
|
387. D(C 25,C 24,C 23,H 67) 1.89 -0.000476 0.52 2.41 |
|
388. D(C 25,C 24,C 23,C 22) -173.60 -0.000489 0.49 -173.11 |
|
389. D(H 68,C 25,C 24,C 29) 177.59 0.000274 -0.32 177.27 |
|
390. D(H 68,C 25,C 24,C 23) -5.87 0.000413 -0.46 -6.33 |
|
391. D(C 26,C 25,C 24,C 29) -6.68 0.000195 -0.21 -6.89 |
|
392. D(C 26,C 25,C 24,C 23) 169.86 0.000334 -0.35 169.51 |
|
393. D(H 69,C 26,C 25,H 68) -0.53 -0.000338 0.39 -0.14 |
|
394. D(H 69,C 26,C 25,C 24) -176.17 -0.000258 0.29 -175.89 |
|
395. D(C 27,C 26,C 25,H 68) 178.19 -0.000326 0.34 178.53 |
|
396. D(C 27,C 26,C 25,C 24) 2.54 -0.000246 0.23 2.78 |
|
397. D(C 28,C 27,C 26,H 69) -175.97 0.000071 -0.07 -176.04 |
|
398. D(C 28,C 27,C 26,C 25) 5.30 0.000059 -0.02 5.28 |
|
399. D(C 0,C 27,C 26,H 69) 13.38 0.000429 -0.50 12.88 |
|
400. D(C 0,C 27,C 26,C 25) -165.35 0.000416 -0.45 -165.80 |
|
401. D(C 28,C 27,C 0,H 43) 165.72 0.000152 -0.19 165.53 |
|
402. D(C 28,C 27,C 0,C 1) -21.08 -0.000125 0.08 -21.00 |
|
403. D(C 26,C 27,C 0,H 43) -23.52 -0.000192 0.23 -23.29 |
|
404. D(C 26,C 27,C 0,C 1) 149.68 -0.000468 0.50 150.19 |
|
405. D(C 33,C 28,C 27,C 26) 177.54 -0.000009 -0.06 177.49 |
|
406. D(C 33,C 28,C 27,C 0) -11.20 -0.000310 0.30 -10.90 |
|
407. D(C 29,C 28,C 27,C 26) -9.16 0.000178 -0.22 -9.38 |
|
408. D(C 29,C 28,C 27,C 0) 162.10 -0.000123 0.13 162.23 |
|
409. D(C 30,C 29,C 28,C 33) 4.36 -0.000191 0.26 4.62 |
|
410. D(C 30,C 29,C 28,C 27) -168.61 -0.000415 0.42 -168.19 |
|
411. D(C 24,C 29,C 28,C 33) 177.94 -0.000005 0.07 178.01 |
|
412. D(C 24,C 29,C 28,C 27) 4.97 -0.000229 0.24 5.21 |
|
413. D(C 30,C 29,C 24,C 25) 176.55 0.000230 -0.23 176.31 |
|
414. D(C 30,C 29,C 24,C 23) -0.15 0.000081 -0.08 -0.23 |
|
415. D(C 28,C 29,C 24,C 25) 2.94 0.000052 -0.04 2.91 |
|
416. D(C 28,C 29,C 24,C 23) -173.76 -0.000097 0.12 -173.64 |
|
417. D(C 42,C 30,C 29,C 28) 170.56 0.000470 -0.52 170.04 |
|
418. D(C 42,C 30,C 29,C 24) -2.85 0.000288 -0.33 -3.18 |
|
419. D(C 31,C 30,C 29,C 28) -5.11 0.000070 -0.10 -5.21 |
|
420. D(C 31,C 30,C 29,C 24) -178.53 -0.000112 0.09 -178.43 |
|
421. D(C 34,C 31,C 30,C 42) -0.04 0.000224 -0.21 -0.25 |
|
422. D(C 34,C 31,C 30,C 29) 175.63 0.000636 -0.65 174.98 |
|
423. D(C 32,C 31,C 30,C 42) -179.55 -0.000566 0.68 -178.86 |
|
424. D(C 32,C 31,C 30,C 29) -3.89 -0.000154 0.25 -3.64 |
|
425. D(C 33,C 32,C 31,C 34) -165.53 -0.000371 0.26 -165.27 |
|
426. D(C 33,C 32,C 31,C 30) 13.97 0.000448 -0.67 13.29 |
|
427. D(C 5,C 32,C 31,C 34) -16.67 -0.000199 0.67 -16.00 |
|
428. D(C 5,C 32,C 31,C 30) 162.83 0.000621 -0.27 162.56 |
|
429. D(C 33,C 32,C 5,C 6) -157.93 0.001040 -0.92 -158.85 |
|
430. D(C 33,C 32,C 5,C 4) 52.42 0.000860 -0.67 51.75 |
|
431. D(C 31,C 32,C 5,C 6) 52.20 0.001064 -1.25 50.95 |
|
432. D(C 31,C 32,C 5,C 4) -97.46 0.000884 -1.00 -98.46 |
|
433. D(H 70,C 33,C 32,C 5) 77.25 -0.000510 0.38 77.63 |
|
434. D(C 28,C 33,C 32,C 31) -14.09 -0.000603 0.81 -13.27 |
|
435. D(C 28,C 33,C 32,C 5) -159.26 -0.000157 0.20 -159.07 |
|
436. D(C 2,C 33,C 32,C 5) -39.90 -0.000158 0.10 -39.80 |
|
437. D(H 70,C 33,C 28,C 29) 127.89 0.000644 -0.70 127.19 |
|
438. D(H 70,C 33,C 28,C 27) -58.70 0.000863 -0.90 -59.60 |
|
439. D(C 32,C 33,C 28,C 29) 4.65 0.000391 -0.55 4.10 |
|
440. D(C 32,C 33,C 28,C 27) 178.06 0.000609 -0.75 177.31 |
|
441. D(C 2,C 33,C 28,C 29) -118.46 0.000496 -0.45 -118.91 |
|
442. D(C 2,C 33,C 28,C 27) 54.94 0.000715 -0.65 54.29 |
|
443. D(H 70,C 33,C 2,H 45) 164.07 -0.000357 0.50 164.57 |
|
444. D(H 70,C 33,C 2,C 3) -77.94 -0.000395 0.40 -77.54 |
|
445. D(H 70,C 33,C 2,C 1) 50.44 -0.000175 0.23 50.67 |
|
446. D(C 32,C 33,C 2,H 45) -76.69 -0.000615 0.58 -76.11 |
|
447. D(C 32,C 33,C 2,C 3) 41.30 -0.000653 0.48 41.77 |
|
448. D(C 2,C 33,C 32,C 31) 105.28 -0.000604 0.71 106.00 |
|
449. D(C 32,C 33,C 2,C 1) 169.67 -0.000433 0.31 169.98 |
|
450. D(C 28,C 33,C 2,H 45) 47.67 -0.000434 0.57 48.24 |
|
451. D(C 28,C 33,C 2,C 3) 165.66 -0.000472 0.47 166.13 |
|
452. D(H 70,C 33,C 32,C 31) -137.57 -0.000955 1.00 -136.57 |
|
453. D(C 28,C 33,C 2,C 1) -65.96 -0.000251 0.30 -65.66 |
|
454. D(C 36,C 34,C 31,C 32) -177.49 0.000489 -0.60 -178.09 |
|
455. D(C 36,C 34,C 31,C 30) 3.01 -0.000326 0.33 3.34 |
|
456. D(C 35,C 34,C 31,C 32) -7.39 0.000060 -0.04 -7.43 |
|
457. D(C 35,C 34,C 31,C 30) 173.12 -0.000755 0.89 174.01 |
|
458. D(C 10,C 35,C 34,C 31) -156.35 0.000920 -1.17 -157.52 |
|
459. D(C 6,C 35,C 34,C 36) 168.88 -0.000050 0.22 169.10 |
|
460. D(C 6,C 35,C 34,C 31) -1.40 0.000381 -0.37 -1.76 |
|
461. D(C 34,C 35,C 10,C 11) -25.26 -0.001695 1.91 -23.35 |
|
462. D(C 34,C 35,C 10,C 9) 135.96 -0.003099 3.80 139.76 |
|
463. D(C 6,C 35,C 10,C 11) -177.24 -0.000895 0.88 -176.35 |
|
464. D(C 6,C 35,C 10,C 9) -16.02 -0.002298 2.77 -13.24 |
|
465. D(C 34,C 35,C 6,C 7) -111.69 0.001677 -2.10 -113.79 |
|
466. D(C 34,C 35,C 6,C 5) 34.96 -0.000191 0.06 35.02 |
|
467. D(C 10,C 35,C 6,C 7) 42.58 0.001085 -1.16 41.42 |
|
468. D(C 10,C 35,C 34,C 36) 13.92 0.000489 -0.58 13.35 |
|
469. D(C 10,C 35,C 6,C 5) -170.77 -0.000783 1.00 -169.78 |
|
470. D(C 41,C 36,C 34,C 35) -175.31 0.000640 -0.78 -176.09 |
|
471. D(C 41,C 36,C 34,C 31) -4.92 0.000243 -0.26 -5.18 |
|
472. D(C 37,C 36,C 34,C 35) 3.24 0.000400 -0.45 2.78 |
|
473. D(C 37,C 36,C 34,C 31) 173.63 0.000003 0.07 173.70 |
|
474. D(C 38,C 37,C 36,C 34) -179.76 0.000216 -0.28 -180.04 |
|
475. D(C 11,C 37,C 36,C 41) 169.86 -0.000262 0.41 170.26 |
|
476. D(C 11,C 37,C 36,C 34) -8.69 -0.000023 0.09 -8.60 |
|
477. D(C 38,C 37,C 11,C 12) -11.63 -0.000118 0.20 -11.42 |
|
478. D(C 38,C 37,C 11,C 10) 168.15 -0.001419 1.69 169.84 |
|
479. D(C 36,C 37,C 11,C 12) 177.40 0.000116 -0.17 177.24 |
|
480. D(C 38,C 37,C 36,C 41) -1.22 -0.000022 0.04 -1.18 |
|
481. D(C 36,C 37,C 11,C 10) -2.82 -0.001185 1.32 -1.50 |
|
482. D(C 39,C 38,C 37,C 36) -4.47 -0.000003 0.01 -4.46 |
|
483. D(C 39,C 38,C 37,C 11) -175.50 0.000238 -0.37 -175.87 |
|
484. D(C 14,C 38,C 37,C 36) 170.50 -0.000098 0.17 170.67 |
|
485. D(C 14,C 38,C 37,C 11) -0.53 0.000143 -0.20 -0.73 |
|
486. D(C 39,C 38,C 14,C 15) -1.38 0.000031 -0.02 -1.40 |
|
487. D(C 39,C 38,C 14,C 13) 175.99 0.000095 -0.10 175.89 |
|
488. D(C 37,C 38,C 14,C 15) -176.38 0.000130 -0.18 -176.56 |
|
489. D(C 37,C 38,C 14,C 13) 0.99 0.000194 -0.26 0.72 |
|
490. D(C 40,C 39,C 38,C 14) -170.30 0.000076 -0.15 -170.45 |
|
491. D(C 17,C 39,C 38,C 37) 179.53 -0.000007 0.04 179.57 |
|
492. D(C 17,C 39,C 38,C 14) 4.49 0.000087 -0.13 4.37 |
|
493. D(C 40,C 39,C 17,C 18) -11.09 -0.000327 0.43 -10.67 |
|
494. D(C 40,C 39,C 17,C 16) 170.55 -0.000150 0.22 170.77 |
|
495. D(C 38,C 39,C 17,C 18) 174.13 -0.000336 0.40 174.53 |
|
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000018 0.01 4.75 |
|
497. D(C 38,C 39,C 17,C 16) -4.23 -0.000159 0.19 -4.04 |
|
498. D(C 41,C 40,C 20,C 21) 3.54 0.000099 -0.11 3.42 |
|
499. D(C 41,C 40,C 20,C 19) -173.75 0.000183 -0.21 -173.96 |
|
500. D(C 39,C 40,C 20,C 21) -172.35 0.000145 -0.20 -172.55 |
|
501. D(C 39,C 40,C 20,C 19) 10.37 0.000229 -0.30 10.07 |
|
502. D(C 41,C 40,C 39,C 38) 0.76 0.000070 -0.08 0.68 |
|
503. D(C 41,C 40,C 39,C 17) -174.00 0.000062 -0.11 -174.11 |
|
504. D(C 20,C 40,C 39,C 38) 176.63 0.000020 0.00 176.63 |
|
505. D(C 20,C 40,C 39,C 17) 1.86 0.000012 -0.02 1.84 |
|
506. D(C 42,C 41,C 40,C 39) 174.92 -0.000224 0.28 175.21 |
|
507. D(C 42,C 41,C 40,C 20) -0.97 -0.000171 0.20 -0.77 |
|
508. D(C 36,C 41,C 40,C 39) -6.50 -0.000092 0.14 -6.37 |
|
509. D(C 36,C 41,C 40,C 20) 177.61 -0.000038 0.05 177.66 |
|
510. D(C 42,C 41,C 36,C 37) -174.67 0.000198 -0.27 -174.94 |
|
511. D(C 42,C 41,C 36,C 34) 3.87 -0.000045 0.06 3.93 |
|
512. D(C 40,C 41,C 36,C 37) 6.74 0.000069 -0.12 6.63 |
|
513. D(C 40,C 41,C 36,C 34) -174.72 -0.000174 0.21 -174.51 |
|
514. D(C 30,C 42,C 41,C 36) -0.85 -0.000042 0.05 -0.80 |
|
515. D(C 22,C 42,C 41,C 40) -2.01 0.000043 -0.07 -2.08 |
|
516. D(C 22,C 42,C 41,C 36) 179.40 -0.000085 0.07 179.48 |
|
517. D(C 41,C 42,C 30,C 31) -1.01 -0.000043 0.03 -0.98 |
|
518. D(C 41,C 42,C 30,C 29) -176.68 -0.000443 0.45 -176.23 |
|
519. D(C 22,C 42,C 30,C 31) 178.73 -0.000001 0.01 178.74 |
|
520. D(C 22,C 42,C 30,C 29) 3.06 -0.000400 0.43 3.49 |
|
521. D(C 41,C 42,C 22,C 23) 179.42 0.000187 -0.18 179.24 |
|
522. D(C 41,C 42,C 22,C 21) 2.45 0.000154 -0.15 2.30 |
|
523. D(C 30,C 42,C 22,C 23) -0.33 0.000145 -0.15 -0.48 |
|
524. D(C 30,C 42,C 41,C 40) 177.74 0.000086 -0.10 177.64 |
|
525. D(C 30,C 42,C 22,C 21) -177.30 0.000112 -0.12 -177.42 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 20 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.914144 -2.473354 4.349334 |
|
C 5.816316 -1.401107 3.555473 |
|
C 7.068543 -0.651313 3.167269 |
|
C 7.005615 0.296059 1.970601 |
|
C 8.404234 0.919650 1.776999 |
|
C 9.269329 -0.213295 1.279129 |
|
C 10.400975 -0.114841 0.453667 |
|
C 10.743994 -1.019513 -0.700130 |
|
C 11.524501 -0.043082 -1.602108 |
|
C 12.870893 0.306301 -0.974739 |
|
C 12.779848 0.644703 0.496720 |
|
C 13.904171 0.943449 1.275733 |
|
C 15.030172 1.716773 0.649488 |
|
C 16.390456 1.585867 1.329772 |
|
C 16.346823 1.136650 2.761546 |
|
C 17.531618 1.163501 3.473997 |
|
C 17.572878 0.752480 4.792971 |
|
C 16.439407 0.260977 5.414514 |
|
C 16.560070 -0.118423 6.862789 |
|
C 15.335191 -0.788456 7.490248 |
|
C 14.186432 -1.077185 6.565031 |
|
C 13.172808 -1.857657 7.039208 |
|
C 11.991643 -2.094149 6.299595 |
|
C 10.940236 -2.835936 6.832461 |
|
C 9.726529 -2.963761 6.156986 |
|
C 8.590600 -3.588348 6.730476 |
|
C 7.361990 -3.515121 6.138667 |
|
C 7.208821 -2.858056 4.901303 |
|
C 8.340012 -2.392010 4.254463 |
|
C 9.600904 -2.376161 4.865923 |
|
C 10.688373 -1.671497 4.283103 |
|
C 10.537334 -1.054845 2.995344 |
|
C 9.351089 -1.221354 2.303768 |
|
C 8.121201 -1.757253 2.922422 |
|
C 11.645079 -0.239742 2.473007 |
|
C 11.606315 0.290344 1.155938 |
|
C 12.841911 -0.133588 3.192692 |
|
C 13.950389 0.545597 2.615409 |
|
C 15.181572 0.650706 3.366695 |
|
C 15.241828 0.165105 4.694159 |
|
C 14.108291 -0.524964 5.259756 |
|
C 12.956830 -0.726935 4.493833 |
|
C 11.873794 -1.495380 5.011645 |
|
H 5.036331 -3.007545 4.683374 |
|
H 4.859765 -0.991581 3.267825 |
|
H 7.370929 -0.058196 4.045917 |
|
H 6.260308 1.079089 2.124981 |
|
H 6.726633 -0.271973 1.079769 |
|
H 8.753704 1.268933 2.756307 |
|
H 8.392712 1.772886 1.099981 |
|
H 9.838885 -1.357988 -1.207596 |
|
H 11.344061 -1.894023 -0.435095 |
|
H 11.686404 -0.446943 -2.603758 |
|
H 10.916220 0.860042 -1.698147 |
|
H 13.470551 -0.614755 -0.973416 |
|
H 13.401737 1.035692 -1.586649 |
|
H 14.721590 2.769100 0.672118 |
|
H 15.127229 1.442184 -0.400665 |
|
H 17.023191 0.883457 0.776420 |
|
H 16.897387 2.554375 1.293760 |
|
H 18.432011 1.518696 2.992415 |
|
H 18.500357 0.808548 5.345475 |
|
H 16.784422 0.801373 7.413067 |
|
H 17.436297 -0.763305 6.974259 |
|
H 15.630351 -1.726180 7.968146 |
|
H 14.945392 -0.146441 8.287182 |
|
H 13.243712 -2.283166 8.031334 |
|
H 11.044327 -3.260129 7.821395 |
|
H 8.704917 -4.071227 7.690639 |
|
H 6.493361 -3.940057 6.621677 |
|
H 7.652746 -2.481211 2.237528 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.176112 -4.673962 8.219050 |
|
1 C 6.0000 0 12.011 10.991244 -2.647708 6.718870 |
|
2 C 6.0000 0 12.011 13.357610 -1.230804 5.985271 |
|
3 C 6.0000 0 12.011 13.238694 0.559470 3.723896 |
|
4 C 6.0000 0 12.011 15.881700 1.737887 3.358042 |
|
5 C 6.0000 0 12.011 17.516494 -0.403070 2.417204 |
|
6 C 6.0000 0 12.011 19.654995 -0.217018 0.857306 |
|
7 C 6.0000 0 12.011 20.303207 -1.926600 -1.323053 |
|
8 C 6.0000 0 12.011 21.778151 -0.081413 -3.027545 |
|
9 C 6.0000 0 12.011 24.322463 0.578825 -1.841989 |
|
10 C 6.0000 0 12.011 24.150412 1.218312 0.938666 |
|
11 C 6.0000 0 12.011 26.275076 1.782860 2.410787 |
|
12 C 6.0000 0 12.011 28.402910 3.244230 1.227354 |
|
13 C 6.0000 0 12.011 30.973474 2.996854 2.512904 |
|
14 C 6.0000 0 12.011 30.891018 2.147958 5.218565 |
|
15 C 6.0000 0 12.011 33.129958 2.198698 6.564902 |
|
16 C 6.0000 0 12.011 33.207926 1.421981 9.057403 |
|
17 C 6.0000 0 12.011 31.065976 0.493175 10.231948 |
|
18 C 6.0000 0 12.011 31.293998 -0.223786 12.968791 |
|
19 C 6.0000 0 12.011 28.979310 -1.489965 14.154517 |
|
20 C 6.0000 0 12.011 26.808470 -2.035586 12.406111 |
|
21 C 6.0000 0 12.011 24.892999 -3.510463 13.302176 |
|
22 C 6.0000 0 12.011 22.660921 -3.957368 11.904509 |
|
23 C 6.0000 0 12.011 20.674050 -5.359143 12.911479 |
|
24 C 6.0000 0 12.011 18.380476 -5.600697 11.635017 |
|
25 C 6.0000 0 12.011 16.233881 -6.780996 12.718756 |
|
26 C 6.0000 0 12.011 13.912145 -6.642616 11.600399 |
|
27 C 6.0000 0 12.011 13.622698 -5.400943 9.262121 |
|
28 C 6.0000 0 12.011 15.760338 -4.520244 8.039770 |
|
29 C 6.0000 0 12.011 18.143080 -4.490293 9.195262 |
|
30 C 6.0000 0 12.011 20.198097 -3.158672 8.093892 |
|
31 C 6.0000 0 12.011 19.912675 -1.993369 5.660380 |
|
32 C 6.0000 0 12.011 17.670997 -2.308024 4.353491 |
|
33 C 6.0000 0 12.011 15.346846 -3.320728 5.522578 |
|
34 C 6.0000 0 12.011 22.006010 -0.453047 4.673306 |
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35 C 6.0000 0 12.011 21.932756 0.548671 2.184405 |
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36 C 6.0000 0 12.011 24.267694 -0.252445 6.033314 |
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37 C 6.0000 0 12.011 26.362414 1.031029 4.942406 |
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38 C 6.0000 0 12.011 28.689013 1.229656 6.362132 |
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39 C 6.0000 0 12.011 28.802880 0.312004 8.870675 |
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40 C 6.0000 0 12.011 26.660806 -0.992038 9.939498 |
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41 C 6.0000 0 12.011 24.484860 -1.373709 8.492113 |
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42 C 6.0000 0 12.011 22.438219 -2.825859 9.470637 |
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43 H 1.0000 0 1.008 9.517287 -5.683437 8.850294 |
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44 H 1.0000 0 1.008 9.183625 -1.873817 6.175294 |
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45 H 1.0000 0 1.008 13.929038 -0.109974 7.645675 |
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46 H 1.0000 0 1.008 11.830268 2.039183 4.015633 |
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47 H 1.0000 0 1.008 12.711494 -0.513955 2.040467 |
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48 H 1.0000 0 1.008 16.542104 2.397936 5.208666 |
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49 H 1.0000 0 1.008 15.859928 3.350269 2.078663 |
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50 H 1.0000 0 1.008 18.592798 -2.566226 -2.282026 |
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51 H 1.0000 0 1.008 21.437168 -3.579185 -0.822211 |
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52 H 1.0000 0 1.008 22.084103 -0.844600 -4.920389 |
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53 H 1.0000 0 1.008 20.628667 1.625243 -3.209034 |
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54 H 1.0000 0 1.008 25.455652 -1.161720 -1.839490 |
|
55 H 1.0000 0 1.008 25.325613 1.957175 -2.998333 |
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56 H 1.0000 0 1.008 27.819774 5.232841 1.270118 |
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57 H 1.0000 0 1.008 28.586321 2.725333 -0.757147 |
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58 H 1.0000 0 1.008 32.169170 1.669492 1.467221 |
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59 H 1.0000 0 1.008 31.931434 4.827069 2.444852 |
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60 H 1.0000 0 1.008 34.831454 2.869920 5.654844 |
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61 H 1.0000 0 1.008 34.960608 1.527934 10.101483 |
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62 H 1.0000 0 1.008 31.717961 1.514376 14.008667 |
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63 H 1.0000 0 1.008 32.949826 -1.442438 13.179439 |
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64 H 1.0000 0 1.008 29.537083 -3.262007 15.057614 |
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65 H 1.0000 0 1.008 28.242698 -0.276733 15.660504 |
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66 H 1.0000 0 1.008 25.026989 -4.314558 15.177022 |
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67 H 1.0000 0 1.008 20.870754 -6.160751 14.780294 |
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68 H 1.0000 0 1.008 16.449909 -7.693504 14.533202 |
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69 H 1.0000 0 1.008 12.270675 -7.445628 12.513156 |
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70 H 1.0000 0 1.008 14.461594 -4.688809 4.228316 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:24.718 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.94372731801890 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.2734664 -0.108273E+03 0.495E-01 0.06 0.0 T |
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2 -108.1477874 0.125679E+00 0.147E+00 0.58 1.0 T |
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3 -108.2764692 -0.128682E+00 0.374E-01 0.12 1.0 T |
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4 -108.2829263 -0.645714E-02 0.227E-01 0.06 1.0 T |
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5 -108.2852804 -0.235409E-02 0.163E-01 0.08 1.0 T |
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6 -108.2870424 -0.176199E-02 0.258E-02 0.08 1.0 T |
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7 -108.2869001 0.142357E-03 0.560E-02 0.08 1.0 T |
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8 -108.2870458 -0.145718E-03 0.236E-02 0.08 1.0 T |
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9 -108.2870696 -0.238497E-04 0.123E-02 0.08 1.0 T |
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10 -108.2870785 -0.884974E-05 0.432E-03 0.08 2.8 T |
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11 -108.2870796 -0.111234E-05 0.257E-04 0.08 46.1 T |
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12 -108.2870796 0.178876E-07 0.617E-04 0.08 19.2 T |
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13 -108.2870796 -0.204690E-07 0.135E-04 0.08 87.7 T |
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|
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*** convergence criteria satisfied after 13 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6537265 -17.7888 |
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... ... ... ... |
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94 2.0000 -0.3842202 -10.4552 |
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95 2.0000 -0.3805000 -10.3539 |
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96 2.0000 -0.3700737 -10.0702 |
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97 2.0000 -0.3633733 -9.8879 |
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98 2.0000 -0.3608914 -9.8204 |
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99 2.0000 -0.3340595 -9.0902 |
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100 1.6459 -0.3020084 -8.2181 (HOMO) |
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101 0.3541 -0.2990892 -8.1386 (LUMO) |
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102 -0.2712249 -7.3804 |
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103 -0.2451040 -6.6696 |
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104 -0.2343803 -6.3778 |
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105 -0.2305503 -6.2736 |
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... ... ... |
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200 0.7485733 20.3697 |
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------------------------------------------------------------- |
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HL-Gap 0.0029192 Eh 0.0794 eV |
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Fermi-level -0.3005488 Eh -8.1783 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.180 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.347%) |
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Dispersion ... 0 min, 0.002 sec ( 0.884%) |
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classical contributions ... 0 min, 0.000 sec ( 0.196%) |
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integral evaluation ... 0 min, 0.020 sec ( 11.338%) |
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iterations ... 0 min, 0.080 sec ( 44.542%) |
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molecular gradient ... 0 min, 0.076 sec ( 42.181%) |
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printout ... 0 min, 0.001 sec ( 0.505%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.387610434963 Eh :: |
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:: gradient norm 0.032073359122 Eh/a0 :: |
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:: HOMO-LUMO gap 0.079435571872 eV :: |
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::.................................................:: |
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:: SCC energy -108.287079589454 Eh :: |
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:: -> isotropic ES 0.005966888194 Eh :: |
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:: -> anisotropic ES 0.012161284561 Eh :: |
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:: -> anisotropic XC 0.047559023334 Eh :: |
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:: -> dispersion -0.113744679525 Eh :: |
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:: repulsion energy 1.898935841908 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.387610434963 Eh | |
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| GRADIENT NORM 0.032073359122 Eh/α | |
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| HOMO-LUMO GAP 0.079435571872 eV | |
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------------------------------------------------- |
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|
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:24.930 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.211 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.210 sec |
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* ratio c/w: 0.996 speedup |
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SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.181 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.180 sec |
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* ratio c/w: 0.995 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.387610434960 |
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------------------------- -------------------- |
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|
|
------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.387610435 Eh |
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Current gradient norm .... 0.032073359 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.059957430 |
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Lowest eigenvalues of augmented Hessian: |
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-0.256509647 -0.013237173 0.007882152 0.009718626 0.012009164 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 15.419004125 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0479639392 RMS(Int)= 0.0130931517 |
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Iter 1: RMS(Cart)= 0.0013985601 RMS(Int)= 0.0005669674 |
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Iter 2: RMS(Cart)= 0.0000818749 RMS(Int)= 0.0000370606 |
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Iter 3: RMS(Cart)= 0.0000060497 RMS(Int)= 0.0000030069 |
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Iter 4: RMS(Cart)= 0.0000004454 RMS(Int)= 0.0000002425 |
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Iter 5: RMS(Cart)= 0.0000000345 RMS(Int)= 0.0000000189 |
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done |
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Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0044694911 0.0000050000 NO |
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RMS gradient 0.0009526688 0.0001000000 NO |
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MAX gradient 0.0064845026 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0737548269 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0036 Max(Angles) 1.10 |
|
Max(Dihed) 4.23 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 |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3377 0.000570 -0.0003 1.3374 |
|
2. B(C 2,C 1) 1.5103 0.000553 -0.0010 1.5093 |
|
3. B(C 3,C 2) 1.5276 0.000284 -0.0008 1.5268 |
|
4. B(C 4,C 3) 1.5435 0.001193 -0.0023 1.5412 |
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5. B(C 5,C 4) 1.5099 0.000467 0.0020 1.5119 |
|
6. B(C 6,C 5) 1.4042 -0.006409 0.0036 1.4078 |
|
7. B(C 7,C 6) 1.5058 0.000757 -0.0036 1.5022 |
|
8. B(C 8,C 7) 1.5415 0.000518 0.0002 1.5417 |
|
9. B(C 9,C 8) 1.5259 0.000316 0.0010 1.5269 |
|
10. B(C 10,C 9) 1.5126 0.000161 0.0005 1.5131 |
|
11. B(C 11,C 10) 1.4001 0.000582 -0.0005 1.3996 |
|
12. B(C 12,C 11) 1.5027 -0.000105 0.0000 1.5027 |
|
13. B(C 13,C 12) 1.5265 -0.000020 -0.0001 1.5264 |
|
14. B(C 14,C 13) 1.5012 0.000056 -0.0001 1.5011 |
|
15. B(C 15,C 14) 1.3828 0.000308 0.0002 1.3830 |
|
16. B(C 16,C 15) 1.3821 -0.000442 -0.0002 1.3820 |
|
17. B(C 17,C 16) 1.3830 0.000454 0.0003 1.3833 |
|
18. B(C 18,C 17) 1.5020 -0.000067 0.0001 1.5021 |
|
19. B(C 19,C 18) 1.5307 -0.000044 -0.0000 1.5307 |
|
20. B(C 20,C 19) 1.5030 0.000038 0.0000 1.5030 |
|
21. B(C 21,C 20) 1.3643 0.000077 0.0004 1.3648 |
|
22. B(C 22,C 21) 1.4135 -0.000006 -0.0003 1.4133 |
|
23. B(C 23,C 22) 1.3927 0.000397 0.0002 1.3929 |
|
24. B(C 24,C 23) 1.3949 -0.000032 -0.0000 1.3949 |
|
25. B(C 25,C 24) 1.4175 0.000411 -0.0003 1.4172 |
|
26. B(C 26,C 25) 1.3657 0.000304 -0.0001 1.3656 |
|
27. B(C 27,C 26) 1.4093 0.000218 -0.0003 1.4090 |
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28. B(C 27,C 0) 1.4591 0.000164 -0.0004 1.4587 |
|
29. B(C 28,C 27) 1.3839 -0.000869 0.0008 1.3847 |
|
30. B(C 29,C 28) 1.4014 0.000409 -0.0002 1.4012 |
|
31. B(C 29,C 24) 1.4240 -0.000307 0.0000 1.4240 |
|
32. B(C 30,C 29) 1.4209 -0.000374 0.0009 1.4218 |
|
33. B(C 31,C 30) 1.4358 0.001591 -0.0018 1.4340 |
|
34. B(C 32,C 31) 1.3832 -0.003601 0.0021 1.3853 |
|
35. B(C 32,C 5) 1.4397 0.001972 -0.0029 1.4368 |
|
36. B(C 33,C 32) 1.4773 -0.002198 0.0018 1.4792 |
|
37. B(C 33,C 28) 1.4917 -0.000824 0.0015 1.4932 |
|
38. B(C 33,C 2) 1.5463 -0.000118 -0.0016 1.5447 |
|
39. B(C 34,C 31) 1.4712 0.004570 -0.0011 1.4701 |
|
40. B(C 35,C 34) 1.4203 -0.002086 0.0001 1.4204 |
|
41. B(C 35,C 10) 1.3919 -0.002470 -0.0014 1.3905 |
|
42. B(C 35,C 6) 1.4527 0.001563 -0.0023 1.4504 |
|
43. B(C 36,C 34) 1.4006 -0.000645 -0.0008 1.3997 |
|
44. B(C 37,C 36) 1.4224 0.000771 0.0002 1.4226 |
|
45. B(C 37,C 11) 1.3983 -0.001089 -0.0003 1.3980 |
|
46. B(C 38,C 37) 1.4461 0.000456 0.0004 1.4465 |
|
47. B(C 38,C 14) 1.4001 -0.000316 -0.0002 1.3998 |
|
48. B(C 39,C 38) 1.4148 -0.000431 -0.0000 1.4147 |
|
49. B(C 39,C 17) 1.4008 -0.000254 -0.0003 1.4006 |
|
50. B(C 40,C 39) 1.4426 0.001087 0.0003 1.4429 |
|
51. B(C 40,C 20) 1.4194 0.000241 -0.0008 1.4187 |
|
52. B(C 41,C 40) 1.3976 -0.000525 0.0004 1.3980 |
|
53. B(C 41,C 36) 1.4347 0.000608 -0.0002 1.4345 |
|
54. B(C 42,C 41) 1.4253 0.001258 -0.0007 1.4246 |
|
55. B(C 42,C 30) 1.4025 -0.000416 0.0011 1.4036 |
|
56. B(C 42,C 22) 1.4252 0.000030 -0.0003 1.4249 |
|
57. B(H 43,C 0) 1.0805 -0.000007 -0.0000 1.0805 |
|
58. B(H 44,C 1) 1.0796 -0.000007 -0.0001 1.0795 |
|
59. B(H 45,C 2) 1.1024 0.000073 0.0002 1.1026 |
|
60. B(H 46,C 3) 1.0920 -0.000136 0.0001 1.0921 |
|
61. B(H 47,C 3) 1.0927 0.000080 0.0001 1.0929 |
|
62. B(H 48,C 4) 1.0969 0.000408 -0.0007 1.0962 |
|
63. B(H 49,C 4) 1.0893 -0.000282 0.0004 1.0897 |
|
64. B(H 50,C 7) 1.0915 -0.000103 -0.0002 1.0913 |
|
65. B(H 51,C 7) 1.0932 0.000334 -0.0003 1.0929 |
|
66. B(H 52,C 8) 1.0921 -0.000053 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0931 0.000028 0.0002 1.0933 |
|
68. B(H 54,C 9) 1.0991 0.000096 -0.0000 1.0990 |
|
69. B(H 55,C 9) 1.0901 -0.000039 0.0002 1.0903 |
|
70. B(H 56,C 12) 1.0969 0.000015 -0.0000 1.0968 |
|
71. B(H 57,C 12) 1.0898 -0.000047 0.0001 1.0899 |
|
72. B(H 58,C 13) 1.0954 0.000000 0.0001 1.0955 |
|
73. B(H 59,C 13) 1.0937 0.000015 -0.0001 1.0937 |
|
74. B(H 60,C 15) 1.0811 0.000026 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000009 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0951 0.000017 -0.0001 1.0950 |
|
77. B(H 63,C 18) 1.0937 0.000003 0.0001 1.0937 |
|
78. B(H 64,C 19) 1.0931 0.000007 0.0001 1.0931 |
|
79. B(H 65,C 19) 1.0951 -0.000002 -0.0001 1.0950 |
|
80. B(H 66,C 21) 1.0818 0.000008 -0.0000 1.0818 |
|
81. B(H 67,C 23) 1.0811 0.000002 -0.0001 1.0810 |
|
82. B(H 68,C 25) 1.0808 -0.000020 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0809 -0.000006 0.0000 1.0809 |
|
84. B(H 70,C 33) 1.1012 0.000005 -0.0001 1.1011 |
|
85. A(C 1,C 0,C 27) 120.05 -0.000367 -0.05 119.99 |
|
86. A(C 27,C 0,H 43) 118.27 0.000182 0.00 118.27 |
|
87. A(C 1,C 0,H 43) 121.35 0.000132 0.08 121.44 |
|
88. A(C 0,C 1,C 2) 119.33 0.000186 -0.10 119.23 |
|
89. A(C 0,C 1,H 44) 121.80 -0.000165 0.14 121.94 |
|
90. A(C 2,C 1,H 44) 118.54 -0.000094 0.03 118.58 |
|
91. A(C 33,C 2,H 45) 108.92 0.000658 -0.63 108.30 |
|
92. A(C 3,C 2,C 33) 110.34 0.000077 0.30 110.63 |
|
93. A(C 1,C 2,H 45) 106.84 -0.000059 0.25 107.09 |
|
94. A(C 1,C 2,C 33) 104.48 -0.000853 0.35 104.83 |
|
95. A(C 1,C 2,C 3) 118.37 0.001088 -0.36 118.00 |
|
96. A(C 3,C 2,H 45) 107.58 -0.000868 0.03 107.61 |
|
97. A(C 2,C 3,C 4) 108.15 0.000295 0.09 108.24 |
|
98. A(C 4,C 3,H 46) 110.27 -0.000613 0.33 110.60 |
|
99. A(C 2,C 3,H 47) 109.07 0.000054 0.21 109.29 |
|
100. A(C 4,C 3,H 47) 109.82 0.000307 -0.36 109.47 |
|
101. A(C 2,C 3,H 46) 111.23 -0.000128 -0.25 110.98 |
|
102. A(H 46,C 3,H 47) 108.29 0.000095 -0.04 108.24 |
|
103. A(C 3,C 4,H 48) 107.78 -0.000429 0.57 108.35 |
|
104. A(C 3,C 4,H 49) 112.63 0.000730 -0.36 112.28 |
|
105. A(C 5,C 4,H 48) 110.53 0.001382 0.55 111.08 |
|
106. A(C 3,C 4,C 5) 104.91 -0.001498 0.13 105.05 |
|
107. A(H 48,C 4,H 49) 107.99 -0.000418 0.43 108.42 |
|
108. A(C 5,C 4,H 49) 112.88 0.000245 -1.10 111.79 |
|
109. A(C 4,C 5,C 6) 127.08 -0.000276 -0.84 126.24 |
|
110. A(C 4,C 5,C 32) 108.86 -0.002300 0.72 109.58 |
|
111. A(C 6,C 5,C 32) 114.94 0.002482 -0.07 114.88 |
|
112. A(C 7,C 6,C 35) 110.43 -0.000905 0.19 110.61 |
|
113. A(C 5,C 6,C 35) 113.83 0.000780 0.18 114.01 |
|
114. A(C 5,C 6,C 7) 126.29 -0.001033 0.65 126.94 |
|
115. A(C 6,C 7,H 51) 114.83 0.001388 -0.10 114.73 |
|
116. A(C 8,C 7,H 50) 110.14 0.000365 0.16 110.30 |
|
117. A(C 6,C 7,H 50) 110.71 -0.000278 0.23 110.95 |
|
118. A(C 6,C 7,C 8) 100.55 -0.001191 -0.32 100.23 |
|
119. A(H 50,C 7,H 51) 108.65 -0.000430 0.18 108.83 |
|
120. A(C 8,C 7,H 51) 111.76 0.000122 -0.14 111.61 |
|
121. A(C 7,C 8,C 9) 110.56 0.000162 0.18 110.74 |
|
122. A(C 9,C 8,H 52) 109.33 -0.000140 -0.02 109.31 |
|
123. A(C 7,C 8,H 52) 112.18 -0.000273 0.01 112.19 |
|
124. A(C 9,C 8,H 53) 109.75 0.000093 -0.09 109.66 |
|
125. A(H 52,C 8,H 53) 107.91 0.000086 -0.09 107.82 |
|
126. A(C 7,C 8,H 53) 107.04 0.000082 0.01 107.04 |
|
127. A(C 8,C 9,H 55) 110.62 0.000600 -0.29 110.33 |
|
128. A(C 10,C 9,H 55) 115.19 0.000116 -0.25 114.95 |
|
129. A(C 8,C 9,C 10) 113.46 0.000053 0.21 113.67 |
|
130. A(C 10,C 9,H 54) 102.66 -0.000186 0.31 102.97 |
|
131. A(C 8,C 9,H 54) 106.86 -0.000672 0.08 106.94 |
|
132. A(H 54,C 9,H 55) 107.20 -0.000075 0.01 107.21 |
|
133. A(C 11,C 10,C 35) 117.90 -0.000037 0.32 118.22 |
|
134. A(C 9,C 10,C 35) 117.03 -0.001011 0.39 117.43 |
|
135. A(C 9,C 10,C 11) 122.73 0.000649 -0.18 122.55 |
|
136. A(C 10,C 11,C 37) 119.93 -0.000956 0.04 119.97 |
|
137. A(C 12,C 11,C 37) 121.40 0.000332 -0.02 121.37 |
|
138. A(C 10,C 11,C 12) 118.66 0.000641 -0.00 118.66 |
|
139. A(H 56,C 12,H 57) 106.66 -0.000084 0.10 106.76 |
|
140. A(C 13,C 12,H 57) 109.18 0.000059 -0.13 109.05 |
|
141. A(C 11,C 12,C 13) 115.97 -0.000016 -0.08 115.89 |
|
142. A(C 11,C 12,H 57) 109.80 0.000091 0.11 109.90 |
|
143. A(C 13,C 12,H 56) 108.89 0.000054 0.04 108.93 |
|
144. A(C 11,C 12,H 56) 105.92 -0.000116 -0.02 105.90 |
|
145. A(C 12,C 13,C 14) 115.14 -0.000108 -0.02 115.12 |
|
146. A(H 58,C 13,H 59) 106.47 -0.000025 0.01 106.47 |
|
147. A(C 12,C 13,H 59) 108.81 0.000005 -0.01 108.80 |
|
148. A(C 14,C 13,H 59) 108.05 -0.000076 0.13 108.18 |
|
149. A(C 14,C 13,H 58) 107.86 0.000122 -0.09 107.77 |
|
150. A(C 12,C 13,H 58) 110.16 0.000084 -0.02 110.14 |
|
151. A(C 13,C 14,C 15) 117.43 -0.000091 0.02 117.45 |
|
152. A(C 15,C 14,C 38) 119.81 0.000041 0.01 119.82 |
|
153. A(C 13,C 14,C 38) 122.70 0.000054 -0.04 122.67 |
|
154. A(C 14,C 15,C 16) 120.76 -0.000116 -0.02 120.74 |
|
155. A(C 16,C 15,H 60) 119.86 0.000057 0.02 119.88 |
|
156. A(C 14,C 15,H 60) 119.37 0.000059 -0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.86 0.000027 0.01 119.87 |
|
158. A(C 17,C 16,H 61) 119.47 0.000074 -0.02 119.45 |
|
159. A(C 15,C 16,C 17) 120.67 -0.000100 0.01 120.68 |
|
160. A(C 18,C 17,C 39) 123.18 0.000070 0.05 123.22 |
|
161. A(C 16,C 17,C 39) 119.60 0.000093 0.00 119.60 |
|
162. A(C 16,C 17,C 18) 117.21 -0.000167 -0.04 117.17 |
|
163. A(C 19,C 18,H 62) 109.00 -0.000037 0.06 109.06 |
|
164. A(C 19,C 18,H 63) 109.95 0.000045 -0.06 109.89 |
|
165. A(H 62,C 18,H 63) 106.26 -0.000000 0.01 106.26 |
|
166. A(C 17,C 18,H 63) 108.16 0.000060 -0.08 108.07 |
|
167. A(C 17,C 18,H 62) 106.79 -0.000087 0.08 106.87 |
|
168. A(C 17,C 18,C 19) 116.20 0.000014 -0.00 116.20 |
|
169. A(C 20,C 19,H 65) 106.77 -0.000073 0.05 106.82 |
|
170. A(C 20,C 19,H 64) 108.10 -0.000018 -0.04 108.06 |
|
171. A(C 18,C 19,C 20) 116.32 0.000136 -0.01 116.31 |
|
172. A(C 18,C 19,H 64) 109.80 -0.000003 -0.06 109.74 |
|
173. A(H 64,C 19,H 65) 106.31 0.000025 0.01 106.32 |
|
174. A(C 18,C 19,H 65) 109.06 -0.000076 0.06 109.12 |
|
175. A(C 19,C 20,C 21) 117.63 -0.000193 -0.01 117.62 |
|
176. A(C 21,C 20,C 40) 120.08 0.000145 -0.05 120.04 |
|
177. A(C 19,C 20,C 40) 122.24 0.000045 0.06 122.30 |
|
178. A(C 20,C 21,C 22) 122.32 0.000049 0.01 122.33 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000037 0.00 117.96 |
|
180. A(C 20,C 21,H 66) 119.67 -0.000017 -0.00 119.67 |
|
181. A(C 21,C 22,C 23) 121.31 -0.000040 -0.06 121.26 |
|
182. A(C 23,C 22,C 42) 120.47 0.000120 0.00 120.47 |
|
183. A(C 21,C 22,C 42) 118.14 -0.000083 0.06 118.20 |
|
184. A(C 22,C 23,C 24) 121.36 0.000061 -0.02 121.34 |
|
185. A(C 24,C 23,H 67) 119.39 -0.000031 0.01 119.40 |
|
186. A(C 22,C 23,H 67) 119.10 -0.000037 0.01 119.11 |
|
187. A(C 23,C 24,C 29) 118.55 -0.000399 0.07 118.62 |
|
188. A(C 23,C 24,C 25) 122.80 0.000575 -0.13 122.67 |
|
189. A(C 25,C 24,C 29) 118.55 -0.000175 0.06 118.61 |
|
190. A(C 24,C 25,C 26) 121.47 0.000075 -0.07 121.39 |
|
191. A(C 26,C 25,H 68) 120.27 -0.000055 0.05 120.32 |
|
192. A(C 24,C 25,H 68) 118.13 -0.000032 0.03 118.16 |
|
193. A(C 25,C 26,C 27) 120.21 -0.000096 0.02 120.23 |
|
194. A(C 27,C 26,H 69) 119.23 -0.000005 -0.03 119.20 |
|
195. A(C 25,C 26,H 69) 120.55 0.000100 0.01 120.56 |
|
196. A(C 26,C 27,C 28) 118.59 -0.000161 0.07 118.66 |
|
197. A(C 0,C 27,C 28) 117.37 -0.000456 0.18 117.54 |
|
198. A(C 0,C 27,C 26) 123.47 0.000559 -0.19 123.28 |
|
199. A(C 29,C 28,C 33) 121.12 -0.000982 0.04 121.16 |
|
200. A(C 27,C 28,C 33) 116.15 0.000505 0.07 116.23 |
|
201. A(C 27,C 28,C 29) 122.36 0.000470 -0.13 122.23 |
|
202. A(C 28,C 29,C 30) 121.01 -0.000196 -0.01 121.00 |
|
203. A(C 24,C 29,C 30) 120.60 0.000321 -0.04 120.56 |
|
204. A(C 24,C 29,C 28) 118.05 -0.000129 0.04 118.09 |
|
205. A(C 31,C 30,C 42) 120.06 -0.000251 -0.01 120.05 |
|
206. A(C 29,C 30,C 42) 119.74 0.000355 -0.05 119.69 |
|
207. A(C 29,C 30,C 31) 120.03 -0.000075 0.03 120.06 |
|
208. A(C 32,C 31,C 34) 122.34 0.001133 -0.04 122.30 |
|
209. A(C 30,C 31,C 34) 118.50 -0.000410 -0.09 118.42 |
|
210. A(C 30,C 31,C 32) 119.14 -0.000703 0.12 119.26 |
|
211. A(C 31,C 32,C 33) 123.25 0.001035 -0.10 123.15 |
|
212. A(C 5,C 32,C 33) 120.31 0.002454 -0.19 120.12 |
|
213. A(C 5,C 32,C 31) 108.68 -0.003752 0.38 109.06 |
|
214. A(C 28,C 33,C 32) 113.97 0.000729 -0.01 113.96 |
|
215. A(C 2,C 33,C 32) 111.94 -0.001107 -0.13 111.81 |
|
216. A(C 2,C 33,C 28) 105.24 -0.000262 -0.07 105.17 |
|
217. A(C 32,C 33,H 70) 109.40 -0.000129 0.01 109.41 |
|
218. A(C 28,C 33,H 70) 109.76 0.000306 -0.10 109.66 |
|
219. A(C 2,C 33,H 70) 106.21 0.000460 0.34 106.54 |
|
220. A(C 35,C 34,C 36) 118.13 -0.000631 -0.04 118.09 |
|
221. A(C 31,C 34,C 36) 120.20 -0.000267 0.18 120.37 |
|
222. A(C 31,C 34,C 35) 121.03 0.000877 -0.04 120.99 |
|
223. A(C 10,C 35,C 34) 120.74 0.001055 0.18 120.92 |
|
224. A(C 6,C 35,C 34) 111.52 -0.002979 0.04 111.56 |
|
225. A(C 6,C 35,C 10) 122.79 0.001474 -0.04 122.75 |
|
226. A(C 37,C 36,C 41) 120.21 0.000026 0.04 120.25 |
|
227. A(C 34,C 36,C 41) 120.21 0.000043 -0.09 120.12 |
|
228. A(C 34,C 36,C 37) 119.58 -0.000067 0.07 119.64 |
|
229. A(C 36,C 37,C 38) 119.16 0.000050 -0.04 119.12 |
|
230. A(C 11,C 37,C 38) 120.35 -0.000116 0.03 120.38 |
|
231. A(C 11,C 37,C 36) 119.93 0.000033 0.05 119.98 |
|
232. A(C 37,C 38,C 39) 119.92 -0.000145 0.03 119.95 |
|
233. A(C 14,C 38,C 39) 119.29 0.000165 0.01 119.30 |
|
234. A(C 14,C 38,C 37) 120.61 -0.000028 -0.03 120.58 |
|
235. A(C 38,C 39,C 40) 119.91 0.000041 -0.01 119.90 |
|
236. A(C 17,C 39,C 40) 120.19 0.000054 0.01 120.20 |
|
237. A(C 17,C 39,C 38) 119.70 -0.000092 0.00 119.70 |
|
238. A(C 39,C 40,C 41) 120.11 0.000335 -0.00 120.11 |
|
239. A(C 20,C 40,C 41) 119.54 0.000048 0.01 119.55 |
|
240. A(C 20,C 40,C 39) 120.22 -0.000386 0.00 120.23 |
|
241. A(C 40,C 41,C 42) 120.32 -0.000162 0.06 120.39 |
|
242. A(C 36,C 41,C 42) 119.45 0.000470 -0.06 119.39 |
|
243. A(C 36,C 41,C 40) 120.22 -0.000309 -0.00 120.21 |
|
244. A(C 30,C 42,C 41) 121.41 0.000429 0.06 121.47 |
|
245. A(C 22,C 42,C 41) 119.47 -0.000000 -0.07 119.40 |
|
246. A(C 22,C 42,C 30) 119.11 -0.000430 0.03 119.14 |
|
247. D(C 2,C 1,C 0,C 27) 3.94 0.000324 -0.32 3.62 |
|
248. D(H 44,C 1,C 0,C 27) -169.43 0.001073 -1.03 -170.47 |
|
249. D(H 44,C 1,C 0,H 43) 3.85 0.000546 -0.73 3.12 |
|
250. D(C 2,C 1,C 0,H 43) 177.22 -0.000203 -0.01 177.21 |
|
251. D(C 3,C 2,C 1,H 44) -23.75 -0.000508 1.42 -22.33 |
|
252. D(C 33,C 2,C 1,C 0) 39.48 0.000095 0.29 39.76 |
|
253. D(C 33,C 2,C 1,H 44) -146.94 -0.000635 0.99 -145.95 |
|
254. D(H 45,C 2,C 1,H 44) 97.72 -0.000963 1.42 99.14 |
|
255. D(H 45,C 2,C 1,C 0) -75.87 -0.000234 0.72 -75.15 |
|
256. D(C 3,C 2,C 1,C 0) 162.66 0.000221 0.72 163.38 |
|
257. D(H 46,C 3,C 2,C 33) 179.55 0.000199 -0.43 179.12 |
|
258. D(C 4,C 3,C 2,C 33) -59.22 -0.000447 -0.12 -59.33 |
|
259. D(C 4,C 3,C 2,C 1) -179.43 -0.000162 -0.57 -180.00 |
|
260. D(H 47,C 3,C 2,C 33) 60.18 0.000125 -0.37 59.81 |
|
261. D(H 46,C 3,C 2,C 1) 59.34 0.000483 -0.89 58.45 |
|
262. D(H 47,C 3,C 2,H 45) 178.88 0.000444 -0.93 177.95 |
|
263. D(C 4,C 3,C 2,H 45) 59.48 -0.000127 -0.68 58.80 |
|
264. D(H 47,C 3,C 2,C 1) -60.03 0.000409 -0.82 -60.85 |
|
265. D(H 46,C 3,C 2,H 45) -61.75 0.000518 -1.00 -62.75 |
|
266. D(H 48,C 4,C 3,C 2) -47.60 0.001406 -1.88 -49.48 |
|
267. D(C 5,C 4,C 3,C 2) 70.22 0.002041 -0.92 69.30 |
|
268. D(H 48,C 4,C 3,H 47) -166.53 0.000990 -1.99 -168.52 |
|
269. D(H 49,C 4,C 3,C 2) -166.62 0.001767 -2.57 -169.19 |
|
270. D(H 49,C 4,C 3,H 46) -44.80 0.001421 -2.62 -47.41 |
|
271. D(H 49,C 4,C 3,H 47) 74.45 0.001351 -2.68 71.77 |
|
272. D(C 5,C 4,C 3,H 46) -167.96 0.001695 -0.96 -168.93 |
|
273. D(C 5,C 4,C 3,H 47) -48.71 0.001624 -1.03 -49.74 |
|
274. D(H 48,C 4,C 3,H 46) 74.22 0.001060 -1.92 72.30 |
|
275. D(C 6,C 5,C 4,H 48) -92.63 -0.002058 2.04 -90.59 |
|
276. D(C 6,C 5,C 4,H 49) 28.44 -0.001433 2.24 30.68 |
|
277. D(C 6,C 5,C 4,C 3) 151.45 -0.001399 1.05 152.50 |
|
278. D(C 32,C 5,C 4,H 48) 52.14 -0.001474 1.79 53.92 |
|
279. D(C 32,C 5,C 4,H 49) 173.21 -0.000849 1.99 175.19 |
|
280. D(C 32,C 5,C 4,C 3) -63.79 -0.000815 0.80 -62.99 |
|
281. D(C 35,C 6,C 5,C 4) 79.18 -0.004223 0.46 79.64 |
|
282. D(C 35,C 6,C 5,C 32) -63.79 -0.003383 0.50 -63.29 |
|
283. D(C 7,C 6,C 5,C 4) -137.90 -0.006485 2.38 -135.52 |
|
284. D(C 7,C 6,C 5,C 32) 79.12 -0.005645 2.42 81.54 |
|
285. D(H 51,C 7,C 6,C 35) 54.32 0.000107 -1.17 53.15 |
|
286. D(H 50,C 7,C 6,C 5) 33.86 0.002044 -2.70 31.15 |
|
287. D(C 8,C 7,C 6,C 35) -65.79 0.000055 -0.76 -66.54 |
|
288. D(C 8,C 7,C 6,C 5) 150.27 0.001737 -2.64 147.63 |
|
289. D(H 51,C 7,C 6,C 5) -89.63 0.001789 -3.05 -92.68 |
|
290. D(H 50,C 7,C 6,C 35) 177.80 0.000362 -0.82 176.98 |
|
291. D(H 53,C 8,C 7,H 51) -171.87 -0.000496 0.47 -171.40 |
|
292. D(H 53,C 8,C 7,H 50) 67.26 -0.000282 0.25 67.51 |
|
293. D(H 52,C 8,C 7,H 51) 69.96 -0.000497 0.57 70.53 |
|
294. D(H 52,C 8,C 7,C 6) -167.75 0.000490 0.21 -167.54 |
|
295. D(H 52,C 8,C 7,H 50) -50.91 -0.000283 0.35 -50.57 |
|
296. D(C 9,C 8,C 7,H 51) -52.36 -0.000243 0.46 -51.90 |
|
297. D(H 53,C 8,C 7,C 6) -49.58 0.000492 0.11 -49.46 |
|
298. D(C 9,C 8,C 7,H 50) -173.23 -0.000029 0.23 -173.00 |
|
299. D(C 9,C 8,C 7,C 6) 69.93 0.000745 0.10 70.03 |
|
300. D(H 55,C 9,C 8,H 53) -59.27 -0.001854 2.16 -57.11 |
|
301. D(H 55,C 9,C 8,C 7) -177.12 -0.002110 2.11 -175.01 |
|
302. D(H 55,C 9,C 8,H 52) 58.90 -0.001779 1.98 60.89 |
|
303. D(H 54,C 9,C 8,H 52) -57.47 -0.001621 2.09 -55.38 |
|
304. D(H 54,C 9,C 8,H 53) -175.64 -0.001696 2.26 -173.37 |
|
305. D(C 10,C 9,C 8,H 53) 71.96 -0.001100 1.72 73.68 |
|
306. D(H 54,C 9,C 8,C 7) 66.51 -0.001952 2.21 68.72 |
|
307. D(C 10,C 9,C 8,H 52) -169.87 -0.001025 1.55 -168.32 |
|
308. D(C 10,C 9,C 8,C 7) -45.89 -0.001356 1.67 -44.22 |
|
309. D(C 11,C 10,C 9,C 8) 177.47 -0.000414 -1.24 176.23 |
|
310. D(C 11,C 10,C 9,H 54) 62.54 0.000463 -1.63 60.91 |
|
311. D(C 35,C 10,C 9,H 55) 144.15 0.002114 -3.68 140.47 |
|
312. D(C 35,C 10,C 9,C 8) 15.23 0.001084 -3.21 12.01 |
|
313. D(C 11,C 10,C 9,H 55) -53.60 0.000616 -1.71 -55.31 |
|
314. D(C 35,C 10,C 9,H 54) -99.70 0.001961 -3.60 -103.31 |
|
315. D(C 37,C 11,C 10,C 35) 17.18 0.001753 -2.20 14.98 |
|
316. D(C 37,C 11,C 10,C 9) -144.92 0.003424 -4.23 -149.15 |
|
317. D(C 12,C 11,C 10,C 35) -161.58 0.000887 -0.78 -162.36 |
|
318. D(C 12,C 11,C 10,C 9) 36.32 0.002558 -2.81 33.51 |
|
319. D(H 57,C 12,C 11,C 37) 146.82 0.000021 0.09 146.91 |
|
320. D(H 57,C 12,C 11,C 10) -34.44 0.000884 -1.36 -35.81 |
|
321. D(H 56,C 12,C 11,C 37) -98.38 -0.000095 0.25 -98.13 |
|
322. D(H 56,C 12,C 11,C 10) 80.36 0.000768 -1.20 79.16 |
|
323. D(C 13,C 12,C 11,C 37) 22.51 -0.000123 0.24 22.75 |
|
324. D(C 13,C 12,C 11,C 10) -158.75 0.000740 -1.22 -159.96 |
|
325. D(H 59,C 13,C 12,H 56) -23.26 0.000584 -0.87 -24.12 |
|
326. D(H 58,C 13,C 12,H 57) -23.52 0.000525 -0.78 -24.31 |
|
327. D(H 58,C 13,C 12,H 56) -139.62 0.000564 -0.86 -140.47 |
|
328. D(H 58,C 13,C 12,C 11) 101.10 0.000685 -0.81 100.29 |
|
329. D(H 59,C 13,C 12,C 11) -142.54 0.000706 -0.82 -143.36 |
|
330. D(C 14,C 13,C 12,H 57) -145.74 0.000377 -0.64 -146.38 |
|
331. D(C 14,C 13,C 12,H 56) 98.17 0.000415 -0.71 97.45 |
|
332. D(H 59,C 13,C 12,H 57) 92.83 0.000546 -0.79 92.04 |
|
333. D(C 14,C 13,C 12,C 11) -21.12 0.000536 -0.66 -21.78 |
|
334. D(C 38,C 14,C 13,H 58) -112.84 -0.000692 0.81 -112.03 |
|
335. D(C 38,C 14,C 13,H 59) 132.44 -0.000687 0.78 133.22 |
|
336. D(C 15,C 14,C 13,H 58) 64.52 -0.000589 0.70 65.22 |
|
337. D(C 15,C 14,C 13,H 59) -50.21 -0.000584 0.67 -49.53 |
|
338. D(C 38,C 14,C 13,C 12) 10.61 -0.000563 0.70 11.31 |
|
339. D(C 15,C 14,C 13,C 12) -172.04 -0.000460 0.60 -171.44 |
|
340. D(H 60,C 15,C 14,C 38) 178.59 -0.000057 0.07 178.66 |
|
341. D(H 60,C 15,C 14,C 13) 1.16 -0.000157 0.18 1.33 |
|
342. D(C 16,C 15,C 14,C 38) -1.93 -0.000104 0.10 -1.84 |
|
343. D(C 16,C 15,C 14,C 13) -179.36 -0.000205 0.20 -179.16 |
|
344. D(H 61,C 16,C 15,C 14) -178.09 0.000132 -0.14 -178.24 |
|
345. D(C 17,C 16,C 15,H 60) -178.23 -0.000036 0.01 -178.22 |
|
346. D(C 17,C 16,C 15,C 14) 2.29 0.000011 -0.01 2.28 |
|
347. D(H 61,C 16,C 15,H 60) 1.38 0.000084 -0.12 1.26 |
|
348. D(C 39,C 17,C 16,H 61) -178.88 0.000005 -0.01 -178.89 |
|
349. D(C 39,C 17,C 16,C 15) 0.73 0.000125 -0.14 0.59 |
|
350. D(C 18,C 17,C 16,H 61) 2.47 0.000178 -0.21 2.26 |
|
351. D(C 18,C 17,C 16,C 15) -177.92 0.000298 -0.34 -178.26 |
|
352. D(H 63,C 18,C 17,C 39) 131.45 0.000478 -0.65 130.80 |
|
353. D(H 62,C 18,C 17,C 39) -114.55 0.000464 -0.65 -115.20 |
|
354. D(H 62,C 18,C 17,C 16) 64.04 0.000284 -0.44 63.60 |
|
355. D(H 63,C 18,C 17,C 16) -49.95 0.000299 -0.45 -50.40 |
|
356. D(C 19,C 18,C 17,C 39) 7.29 0.000359 -0.51 6.78 |
|
357. D(C 19,C 18,C 17,C 16) -174.12 0.000179 -0.30 -174.42 |
|
358. D(H 65,C 19,C 18,H 63) 120.08 -0.000171 0.22 120.30 |
|
359. D(H 65,C 19,C 18,C 17) -116.68 -0.000042 0.06 -116.62 |
|
360. D(H 64,C 19,C 18,H 63) 3.96 -0.000156 0.22 4.18 |
|
361. D(H 64,C 19,C 18,H 62) -112.14 -0.000160 0.21 -111.93 |
|
362. D(H 64,C 19,C 18,C 17) 127.20 -0.000027 0.06 127.26 |
|
363. D(C 20,C 19,C 18,H 63) -119.16 -0.000232 0.33 -118.83 |
|
364. D(H 65,C 19,C 18,H 62) 3.98 -0.000175 0.21 4.19 |
|
365. D(C 20,C 19,C 18,H 62) 124.74 -0.000236 0.32 125.06 |
|
366. D(C 20,C 19,C 18,C 17) 4.08 -0.000103 0.17 4.25 |
|
367. D(C 40,C 20,C 19,H 65) 109.30 -0.000214 0.33 109.63 |
|
368. D(C 40,C 20,C 19,H 64) -136.68 -0.000230 0.34 -136.33 |
|
369. D(C 40,C 20,C 19,C 18) -12.68 -0.000149 0.22 -12.45 |
|
370. D(C 21,C 20,C 19,H 65) -68.14 -0.000139 0.23 -67.91 |
|
371. D(C 21,C 20,C 19,H 64) 45.88 -0.000155 0.24 46.12 |
|
372. D(C 21,C 20,C 19,C 18) 169.88 -0.000075 0.12 170.00 |
|
373. D(C 22,C 21,C 20,C 19) 174.25 -0.000051 -0.08 174.17 |
|
374. D(H 66,C 21,C 20,C 40) 179.40 0.000147 -0.23 179.17 |
|
375. D(H 66,C 21,C 20,C 19) -3.11 0.000072 -0.12 -3.23 |
|
376. D(C 22,C 21,C 20,C 40) -3.24 0.000025 -0.18 -3.43 |
|
377. D(C 42,C 22,C 21,H 66) 177.77 -0.000218 0.36 178.13 |
|
378. D(C 42,C 22,C 21,C 20) 0.37 -0.000098 0.32 0.69 |
|
379. D(C 23,C 22,C 21,H 66) 0.85 -0.000158 0.47 1.33 |
|
380. D(C 23,C 22,C 21,C 20) -176.55 -0.000038 0.43 -176.11 |
|
381. D(H 67,C 23,C 22,C 42) -178.52 0.000279 -0.22 -178.74 |
|
382. D(H 67,C 23,C 22,C 21) -1.68 0.000211 -0.32 -2.00 |
|
383. D(C 24,C 23,C 22,C 42) -3.01 0.000172 -0.32 -3.32 |
|
384. D(C 24,C 23,C 22,C 21) 173.84 0.000104 -0.42 173.41 |
|
385. D(C 29,C 24,C 23,H 67) 178.82 -0.000286 0.37 179.18 |
|
386. D(C 29,C 24,C 23,C 22) 3.32 -0.000179 0.46 3.78 |
|
387. D(C 25,C 24,C 23,H 67) 2.42 -0.000305 0.64 3.07 |
|
388. D(C 25,C 24,C 23,C 22) -173.08 -0.000198 0.74 -172.34 |
|
389. D(H 68,C 25,C 24,C 29) 177.27 0.000201 -0.34 176.93 |
|
390. D(H 68,C 25,C 24,C 23) -6.33 0.000212 -0.61 -6.95 |
|
391. D(C 26,C 25,C 24,C 29) -6.89 0.000000 -0.30 -7.19 |
|
392. D(C 26,C 25,C 24,C 23) 169.50 0.000011 -0.57 168.93 |
|
393. D(H 69,C 26,C 25,H 68) -0.14 -0.000222 0.43 0.29 |
|
394. D(H 69,C 26,C 25,C 24) -175.88 -0.000018 0.39 -175.50 |
|
395. D(C 27,C 26,C 25,H 68) 178.53 -0.000250 0.42 178.95 |
|
396. D(C 27,C 26,C 25,C 24) 2.78 -0.000046 0.38 3.16 |
|
397. D(C 28,C 27,C 26,H 69) -176.04 0.000082 -0.05 -176.09 |
|
398. D(C 28,C 27,C 26,C 25) 5.28 0.000109 -0.04 5.24 |
|
399. D(C 0,C 27,C 26,H 69) 12.89 0.000570 -0.47 12.41 |
|
400. D(C 0,C 27,C 26,C 25) -165.80 0.000597 -0.46 -166.26 |
|
401. D(C 28,C 27,C 0,H 43) 165.52 0.000179 -0.25 165.28 |
|
402. D(C 28,C 27,C 0,C 1) -20.99 -0.000333 0.06 -20.93 |
|
403. D(C 26,C 27,C 0,H 43) -23.30 -0.000280 0.16 -23.13 |
|
404. D(C 26,C 27,C 0,C 1) 150.19 -0.000793 0.47 150.66 |
|
405. D(C 33,C 28,C 27,C 26) 177.49 -0.000031 -0.01 177.48 |
|
406. D(C 33,C 28,C 27,C 0) -10.89 -0.000399 0.35 -10.54 |
|
407. D(C 29,C 28,C 27,C 26) -9.39 -0.000162 -0.36 -9.75 |
|
408. D(C 29,C 28,C 27,C 0) 162.24 -0.000531 0.00 162.24 |
|
409. D(C 30,C 29,C 28,C 33) 4.62 0.000105 0.37 4.99 |
|
410. D(C 30,C 29,C 28,C 27) -168.17 0.000137 0.74 -167.43 |
|
411. D(C 24,C 29,C 28,C 33) 178.01 0.000077 0.06 178.07 |
|
412. D(C 24,C 29,C 28,C 27) 5.22 0.000109 0.43 5.65 |
|
413. D(C 30,C 29,C 24,C 25) 176.33 -0.000063 -0.37 175.95 |
|
414. D(C 30,C 29,C 24,C 23) -0.22 -0.000109 -0.14 -0.36 |
|
415. D(C 28,C 29,C 24,C 25) 2.91 0.000001 -0.08 2.83 |
|
416. D(C 28,C 29,C 24,C 23) -173.64 -0.000045 0.15 -173.48 |
|
417. D(C 42,C 30,C 29,C 28) 170.04 0.000308 -0.61 169.43 |
|
418. D(C 42,C 30,C 29,C 24) -3.18 0.000368 -0.30 -3.48 |
|
419. D(C 31,C 30,C 29,C 28) -5.20 -0.000075 -0.18 -5.38 |
|
420. D(C 31,C 30,C 29,C 24) -178.42 -0.000015 0.13 -178.29 |
|
421. D(C 34,C 31,C 30,C 42) -0.25 0.000109 -0.29 -0.54 |
|
422. D(C 34,C 31,C 30,C 29) 174.97 0.000523 -0.71 174.26 |
|
423. D(C 32,C 31,C 30,C 42) -178.85 -0.000811 0.61 -178.24 |
|
424. D(C 32,C 31,C 30,C 29) -3.63 -0.000397 0.19 -3.44 |
|
425. D(C 33,C 32,C 31,C 34) -165.22 0.000090 0.56 -164.67 |
|
426. D(C 33,C 32,C 31,C 30) 13.32 0.001023 -0.37 12.95 |
|
427. D(C 5,C 32,C 31,C 34) -16.05 0.000203 0.54 -15.51 |
|
428. D(C 5,C 32,C 31,C 30) 162.49 0.001136 -0.39 162.10 |
|
429. D(C 33,C 32,C 5,C 6) -158.78 0.001442 -0.92 -159.70 |
|
430. D(C 33,C 32,C 5,C 4) 51.73 0.001758 -0.58 51.15 |
|
431. D(C 31,C 32,C 5,C 6) 50.99 0.001765 -1.02 49.96 |
|
432. D(C 31,C 32,C 5,C 4) -98.51 0.002082 -0.68 -99.19 |
|
433. D(H 70,C 33,C 32,C 5) 77.65 -0.000210 0.47 78.12 |
|
434. D(C 28,C 33,C 32,C 31) -13.29 -0.001097 0.54 -12.74 |
|
435. D(C 28,C 33,C 32,C 5) -159.07 0.000612 0.32 -158.75 |
|
436. D(C 2,C 33,C 32,C 5) -39.79 -0.000026 0.10 -39.69 |
|
437. D(H 70,C 33,C 28,C 29) 127.17 0.000862 -0.60 126.58 |
|
438. D(H 70,C 33,C 28,C 27) -59.61 0.000837 -0.92 -60.53 |
|
439. D(C 32,C 33,C 28,C 29) 4.09 0.000272 -0.52 3.57 |
|
440. D(C 32,C 33,C 28,C 27) 177.31 0.000248 -0.84 176.46 |
|
441. D(C 2,C 33,C 28,C 29) -118.92 0.001399 -0.28 -119.21 |
|
442. D(C 2,C 33,C 28,C 27) 54.30 0.001375 -0.61 53.69 |
|
443. D(H 70,C 33,C 2,H 45) 164.57 -0.000417 0.37 164.94 |
|
444. D(H 70,C 33,C 2,C 3) -77.56 -0.001033 0.22 -77.34 |
|
445. D(H 70,C 33,C 2,C 1) 50.69 -0.000219 0.18 50.87 |
|
446. D(C 32,C 33,C 2,H 45) -76.09 -0.000905 0.54 -75.55 |
|
447. D(C 32,C 33,C 2,C 3) 41.78 -0.001521 0.39 42.17 |
|
448. D(C 2,C 33,C 32,C 31) 105.99 -0.001735 0.32 106.32 |
|
449. D(C 32,C 33,C 2,C 1) 170.03 -0.000707 0.35 170.38 |
|
450. D(C 28,C 33,C 2,H 45) 48.21 -0.000850 0.36 48.56 |
|
451. D(C 28,C 33,C 2,C 3) 166.08 -0.001466 0.20 166.29 |
|
452. D(H 70,C 33,C 32,C 31) -136.57 -0.001919 0.69 -135.88 |
|
453. D(C 28,C 33,C 2,C 1) -65.67 -0.000652 0.17 -65.50 |
|
454. D(C 36,C 34,C 31,C 32) -178.11 0.000667 -0.57 -178.69 |
|
455. D(C 36,C 34,C 31,C 30) 3.34 -0.000255 0.35 3.69 |
|
456. D(C 35,C 34,C 31,C 32) -7.44 0.000455 -0.00 -7.44 |
|
457. D(C 35,C 34,C 31,C 30) 174.01 -0.000468 0.92 174.94 |
|
458. D(C 10,C 35,C 34,C 31) -157.53 0.001045 -1.10 -158.63 |
|
459. D(C 6,C 35,C 34,C 36) 169.12 0.000122 0.09 169.21 |
|
460. D(C 6,C 35,C 34,C 31) -1.74 0.000301 -0.48 -2.23 |
|
461. D(C 34,C 35,C 10,C 11) -23.34 -0.002080 1.80 -21.54 |
|
462. D(C 34,C 35,C 10,C 9) 139.79 -0.003367 3.57 143.36 |
|
463. D(C 6,C 35,C 10,C 11) -176.34 -0.000155 1.13 -175.21 |
|
464. D(C 6,C 35,C 10,C 9) -13.22 -0.001442 2.91 -10.31 |
|
465. D(C 34,C 35,C 6,C 7) -113.82 0.002313 -1.49 -115.31 |
|
466. D(C 34,C 35,C 6,C 5) 34.94 0.000243 0.32 35.27 |
|
467. D(C 10,C 35,C 6,C 7) 41.38 0.001400 -0.81 40.57 |
|
468. D(C 10,C 35,C 34,C 36) 13.34 0.000866 -0.53 12.81 |
|
469. D(C 10,C 35,C 6,C 5) -169.85 -0.000670 1.00 -168.85 |
|
470. D(C 41,C 36,C 34,C 35) -176.10 0.000301 -0.80 -176.90 |
|
471. D(C 41,C 36,C 34,C 31) -5.16 0.000232 -0.24 -5.39 |
|
472. D(C 37,C 36,C 34,C 35) 2.78 0.000361 -0.39 2.39 |
|
473. D(C 37,C 36,C 34,C 31) 173.72 0.000293 0.17 173.89 |
|
474. D(C 38,C 37,C 36,C 34) 179.96 0.000044 -0.36 179.60 |
|
475. D(C 11,C 37,C 36,C 41) 170.29 -0.000160 0.42 170.71 |
|
476. D(C 11,C 37,C 36,C 34) -8.59 -0.000221 -0.00 -8.59 |
|
477. D(C 38,C 37,C 11,C 12) -11.43 -0.000162 0.20 -11.23 |
|
478. D(C 38,C 37,C 11,C 10) 169.84 -0.001056 1.67 171.52 |
|
479. D(C 36,C 37,C 11,C 12) 177.22 0.000091 -0.15 177.07 |
|
480. D(C 38,C 37,C 36,C 41) -1.16 0.000105 0.06 -1.10 |
|
481. D(C 36,C 37,C 11,C 10) -1.50 -0.000803 1.32 -0.18 |
|
482. D(C 39,C 38,C 37,C 36) -4.46 -0.000061 0.02 -4.45 |
|
483. D(C 39,C 38,C 37,C 11) -175.88 0.000192 -0.34 -176.22 |
|
484. D(C 14,C 38,C 37,C 36) 170.67 -0.000165 0.15 170.83 |
|
485. D(C 14,C 38,C 37,C 11) -0.74 0.000088 -0.20 -0.94 |
|
486. D(C 39,C 38,C 14,C 15) -1.39 0.000044 -0.03 -1.43 |
|
487. D(C 39,C 38,C 14,C 13) 175.90 0.000146 -0.14 175.76 |
|
488. D(C 37,C 38,C 14,C 15) -176.56 0.000163 -0.17 -176.73 |
|
489. D(C 37,C 38,C 14,C 13) 0.73 0.000265 -0.27 0.46 |
|
490. D(C 40,C 39,C 38,C 14) -170.46 0.000060 -0.15 -170.61 |
|
491. D(C 17,C 39,C 38,C 37) 179.56 -0.000020 0.02 179.58 |
|
492. D(C 17,C 39,C 38,C 14) 4.36 0.000092 -0.11 4.25 |
|
493. D(C 40,C 39,C 17,C 18) -10.66 -0.000332 0.44 -10.22 |
|
494. D(C 40,C 39,C 17,C 16) 170.77 -0.000145 0.23 171.00 |
|
495. D(C 38,C 39,C 17,C 18) 174.53 -0.000364 0.41 174.94 |
|
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000052 -0.01 4.72 |
|
497. D(C 38,C 39,C 17,C 16) -4.04 -0.000177 0.20 -3.84 |
|
498. D(C 41,C 40,C 20,C 21) 3.42 0.000028 -0.12 3.29 |
|
499. D(C 41,C 40,C 20,C 19) -173.96 0.000113 -0.23 -174.19 |
|
500. D(C 39,C 40,C 20,C 21) -172.56 0.000066 -0.21 -172.77 |
|
501. D(C 39,C 40,C 20,C 19) 10.06 0.000150 -0.32 9.74 |
|
502. D(C 41,C 40,C 39,C 38) 0.69 0.000141 -0.07 0.62 |
|
503. D(C 41,C 40,C 39,C 17) -174.11 0.000116 -0.10 -174.21 |
|
504. D(C 20,C 40,C 39,C 38) 176.64 0.000091 0.02 176.66 |
|
505. D(C 20,C 40,C 39,C 17) 1.84 0.000067 -0.01 1.83 |
|
506. D(C 42,C 41,C 40,C 39) 175.23 -0.000077 0.37 175.59 |
|
507. D(C 42,C 41,C 40,C 20) -0.75 -0.000010 0.28 -0.48 |
|
508. D(C 36,C 41,C 40,C 39) -6.36 -0.000088 0.15 -6.21 |
|
509. D(C 36,C 41,C 40,C 20) 177.66 -0.000021 0.06 177.72 |
|
510. D(C 42,C 41,C 36,C 37) -174.96 -0.000067 -0.35 -175.32 |
|
511. D(C 42,C 41,C 36,C 34) 3.91 -0.000007 0.06 3.97 |
|
512. D(C 40,C 41,C 36,C 37) 6.61 -0.000046 -0.15 6.46 |
|
513. D(C 40,C 41,C 36,C 34) -174.52 0.000013 0.27 -174.25 |
|
514. D(C 30,C 42,C 41,C 36) -0.80 -0.000107 -0.02 -0.82 |
|
515. D(C 22,C 42,C 41,C 40) -2.08 -0.000057 -0.13 -2.21 |
|
516. D(C 22,C 42,C 41,C 36) 179.49 -0.000034 0.09 179.58 |
|
517. D(C 41,C 42,C 30,C 31) -0.97 0.000082 0.13 -0.85 |
|
518. D(C 41,C 42,C 30,C 29) -176.21 -0.000310 0.56 -175.65 |
|
519. D(C 22,C 42,C 30,C 31) 178.73 0.000011 0.02 178.76 |
|
520. D(C 22,C 42,C 30,C 29) 3.50 -0.000381 0.45 3.95 |
|
521. D(C 41,C 42,C 22,C 23) 179.23 0.000042 -0.25 178.98 |
|
522. D(C 41,C 42,C 22,C 21) 2.29 0.000107 -0.16 2.13 |
|
523. D(C 30,C 42,C 22,C 23) -0.48 0.000111 -0.15 -0.63 |
|
524. D(C 30,C 42,C 41,C 40) 177.62 -0.000130 -0.24 177.39 |
|
525. D(C 30,C 42,C 22,C 21) -177.42 0.000175 -0.06 -177.49 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 21 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.910340 -2.448593 4.378197 |
|
C 5.820109 -1.391123 3.564761 |
|
C 7.078699 -0.663077 3.160196 |
|
C 7.009041 0.272317 1.956015 |
|
C 8.404091 0.891903 1.742891 |
|
C 9.272227 -0.251981 1.269547 |
|
C 10.412954 -0.148403 0.450677 |
|
C 10.762723 -1.014079 -0.726622 |
|
C 11.501986 0.012217 -1.608404 |
|
C 12.847720 0.384274 -0.990289 |
|
C 12.778542 0.635898 0.499719 |
|
C 13.911796 0.914272 1.272148 |
|
C 15.035313 1.693536 0.648743 |
|
C 16.394620 1.564724 1.331022 |
|
C 16.348254 1.126097 2.765851 |
|
C 17.529605 1.167389 3.483694 |
|
C 17.568192 0.762649 4.804472 |
|
C 16.436138 0.263282 5.422950 |
|
C 16.556619 -0.115670 6.871406 |
|
C 15.332539 -0.787804 7.498106 |
|
C 14.186598 -1.082163 6.571117 |
|
C 13.173060 -1.862805 7.046124 |
|
C 11.993719 -2.103267 6.305539 |
|
C 10.940034 -2.838077 6.843642 |
|
C 9.724807 -2.962898 6.170743 |
|
C 8.584770 -3.567011 6.756947 |
|
C 7.354159 -3.480241 6.171796 |
|
C 7.204495 -2.837493 4.926979 |
|
C 8.338989 -2.398247 4.265385 |
|
C 9.601381 -2.389042 4.873197 |
|
C 10.693657 -1.696989 4.282109 |
|
C 10.546196 -1.091789 2.990266 |
|
C 9.355516 -1.251709 2.298999 |
|
C 8.122208 -1.777451 2.924563 |
|
C 11.654122 -0.277242 2.469841 |
|
C 11.612468 0.259113 1.155808 |
|
C 12.849980 -0.165364 3.188920 |
|
C 13.956913 0.517485 2.611896 |
|
C 15.184448 0.633861 3.368179 |
|
C 15.242381 0.155862 4.698384 |
|
C 14.110474 -0.538079 5.263206 |
|
C 12.962361 -0.749850 4.494016 |
|
C 11.878456 -1.515085 5.012785 |
|
H 5.029623 -2.968969 4.725978 |
|
H 4.867637 -0.983274 3.261924 |
|
H 7.400943 -0.065290 4.028864 |
|
H 6.261502 1.053319 2.110806 |
|
H 6.726491 -0.301186 1.069680 |
|
H 8.758373 1.284746 2.703006 |
|
H 8.385214 1.708855 1.022006 |
|
H 9.862465 -1.368290 -1.231559 |
|
H 11.395940 -1.873187 -0.491082 |
|
H 11.660256 -0.354195 -2.624902 |
|
H 10.866331 0.899734 -1.668065 |
|
H 13.490422 -0.504445 -1.060999 |
|
H 13.325726 1.174466 -1.569744 |
|
H 14.722479 2.744510 0.674436 |
|
H 15.137296 1.421542 -0.401681 |
|
H 17.025269 0.854870 0.784579 |
|
H 16.904580 2.531174 1.285832 |
|
H 18.428864 1.528613 3.004517 |
|
H 18.492850 0.827615 5.360724 |
|
H 16.781510 0.803334 7.422609 |
|
H 17.432755 -0.761059 6.981551 |
|
H 15.630344 -1.724326 7.976854 |
|
H 14.939498 -0.146737 8.294129 |
|
H 13.243389 -2.285838 8.039326 |
|
H 11.043434 -3.257466 7.834634 |
|
H 8.698730 -4.044711 7.719703 |
|
H 6.481131 -3.883143 6.665651 |
|
H 7.652935 -2.509515 2.249100 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.168925 -4.627170 8.273593 |
|
1 C 6.0000 0 12.011 10.998411 -2.628842 6.736422 |
|
2 C 6.0000 0 12.011 13.376803 -1.253034 5.971904 |
|
3 C 6.0000 0 12.011 13.245167 0.514604 3.696333 |
|
4 C 6.0000 0 12.011 15.881431 1.685451 3.293587 |
|
5 C 6.0000 0 12.011 17.521969 -0.476175 2.399096 |
|
6 C 6.0000 0 12.011 19.677632 -0.280442 0.851657 |
|
7 C 6.0000 0 12.011 20.338599 -1.916331 -1.373116 |
|
8 C 6.0000 0 12.011 21.735604 0.023086 -3.039443 |
|
9 C 6.0000 0 12.011 24.278672 0.726173 -1.871376 |
|
10 C 6.0000 0 12.011 24.147945 1.201673 0.944333 |
|
11 C 6.0000 0 12.011 26.289485 1.727723 2.404011 |
|
12 C 6.0000 0 12.011 28.412623 3.200320 1.225947 |
|
13 C 6.0000 0 12.011 30.981343 2.956901 2.515266 |
|
14 C 6.0000 0 12.011 30.893723 2.128015 5.226701 |
|
15 C 6.0000 0 12.011 33.126152 2.206045 6.583228 |
|
16 C 6.0000 0 12.011 33.199072 1.441198 9.079136 |
|
17 C 6.0000 0 12.011 31.059800 0.497531 10.247891 |
|
18 C 6.0000 0 12.011 31.287476 -0.218584 12.985076 |
|
19 C 6.0000 0 12.011 28.974300 -1.488735 14.169368 |
|
20 C 6.0000 0 12.011 26.808784 -2.044992 12.417612 |
|
21 C 6.0000 0 12.011 24.893475 -3.520192 13.315245 |
|
22 C 6.0000 0 12.011 22.664844 -3.974599 11.915743 |
|
23 C 6.0000 0 12.011 20.673669 -5.363189 12.932610 |
|
24 C 6.0000 0 12.011 18.377222 -5.599066 11.661014 |
|
25 C 6.0000 0 12.011 16.222865 -6.740673 12.768779 |
|
26 C 6.0000 0 12.011 13.897347 -6.576703 11.663004 |
|
27 C 6.0000 0 12.011 13.614522 -5.362085 9.310640 |
|
28 C 6.0000 0 12.011 15.758405 -4.532030 8.060410 |
|
29 C 6.0000 0 12.011 18.143980 -4.514634 9.209008 |
|
30 C 6.0000 0 12.011 20.208083 -3.206845 8.092014 |
|
31 C 6.0000 0 12.011 19.929423 -2.063182 5.650784 |
|
32 C 6.0000 0 12.011 17.679363 -2.365387 4.344478 |
|
33 C 6.0000 0 12.011 15.348749 -3.358896 5.526624 |
|
34 C 6.0000 0 12.011 22.023098 -0.523912 4.667324 |
|
35 C 6.0000 0 12.011 21.944384 0.489652 2.184161 |
|
36 C 6.0000 0 12.011 24.282942 -0.312493 6.026186 |
|
37 C 6.0000 0 12.011 26.374744 0.977904 4.935767 |
|
38 C 6.0000 0 12.011 28.694449 1.197824 6.364935 |
|
39 C 6.0000 0 12.011 28.803926 0.294536 8.878658 |
|
40 C 6.0000 0 12.011 26.664931 -1.016822 9.946019 |
|
41 C 6.0000 0 12.011 24.495311 -1.417011 8.492460 |
|
42 C 6.0000 0 12.011 22.447029 -2.863096 9.472791 |
|
43 H 1.0000 0 1.008 9.504610 -5.610538 8.930805 |
|
44 H 1.0000 0 1.008 9.198501 -1.858119 6.164143 |
|
45 H 1.0000 0 1.008 13.985756 -0.123380 7.613450 |
|
46 H 1.0000 0 1.008 11.832525 1.990485 3.988846 |
|
47 H 1.0000 0 1.008 12.711225 -0.569160 2.021401 |
|
48 H 1.0000 0 1.008 16.550927 2.427819 5.107941 |
|
49 H 1.0000 0 1.008 15.845758 3.229268 1.931312 |
|
50 H 1.0000 0 1.008 18.637357 -2.585693 -2.327309 |
|
51 H 1.0000 0 1.008 21.535206 -3.539811 -0.928011 |
|
52 H 1.0000 0 1.008 22.034691 -0.669332 -4.960346 |
|
53 H 1.0000 0 1.008 20.534390 1.700252 -3.152186 |
|
54 H 1.0000 0 1.008 25.493203 -0.953262 -2.004998 |
|
55 H 1.0000 0 1.008 25.181973 2.219419 -2.966387 |
|
56 H 1.0000 0 1.008 27.821453 5.186372 1.274499 |
|
57 H 1.0000 0 1.008 28.605344 2.686324 -0.759068 |
|
58 H 1.0000 0 1.008 32.173096 1.615469 1.482640 |
|
59 H 1.0000 0 1.008 31.945027 4.783226 2.429871 |
|
60 H 1.0000 0 1.008 34.825506 2.888660 5.677714 |
|
61 H 1.0000 0 1.008 34.946423 1.563966 10.130299 |
|
62 H 1.0000 0 1.008 31.712459 1.518081 14.026697 |
|
63 H 1.0000 0 1.008 32.943133 -1.438194 13.193219 |
|
64 H 1.0000 0 1.008 29.537069 -3.258503 15.074070 |
|
65 H 1.0000 0 1.008 28.231560 -0.277293 15.673632 |
|
66 H 1.0000 0 1.008 25.026377 -4.319608 15.192124 |
|
67 H 1.0000 0 1.008 20.869066 -6.155719 14.805313 |
|
68 H 1.0000 0 1.008 16.438218 -7.643396 14.588124 |
|
69 H 1.0000 0 1.008 12.247563 -7.338077 12.596254 |
|
70 H 1.0000 0 1.008 14.461951 -4.742296 4.250183 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:25.592 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.51186786949759 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2764482 -0.108276E+03 0.536E-01 0.04 0.0 T |
|
2 -108.1331509 0.143297E+00 0.157E+00 0.63 1.0 T |
|
3 -108.2779260 -0.144775E+00 0.463E-01 0.07 1.0 T |
|
4 -108.2774748 0.451156E-03 0.472E-01 0.04 1.0 T |
|
5 -108.2912137 -0.137388E-01 0.956E-02 0.04 1.0 T |
|
6 -108.2916049 -0.391290E-03 0.728E-02 0.04 1.0 T |
|
7 -108.2918011 -0.196204E-03 0.427E-02 0.04 1.0 T |
|
8 -108.2918429 -0.417108E-04 0.351E-02 0.04 1.0 T |
|
9 -108.2919144 -0.714906E-04 0.645E-03 0.04 1.8 T |
|
10 -108.2919154 -0.103366E-05 0.455E-03 0.04 2.6 T |
|
11 -108.2919166 -0.122594E-05 0.404E-04 0.04 29.4 T |
|
12 -108.2919166 -0.545431E-08 0.210E-04 0.04 56.4 T |
|
13 -108.2919166 0.615219E-08 0.380E-04 0.04 31.3 T |
|
|
|
*** convergence criteria satisfied after 13 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6532922 -17.7770 |
|
... ... ... ... |
|
94 2.0000 -0.3839031 -10.4465 |
|
95 2.0000 -0.3799902 -10.3401 |
|
96 2.0000 -0.3707843 -10.0896 |
|
97 2.0000 -0.3636776 -9.8962 |
|
98 2.0000 -0.3610176 -9.8238 |
|
99 2.0000 -0.3339726 -9.0879 |
|
100 1.3451 -0.3021380 -8.2216 (HOMO) |
|
101 0.6549 -0.3007704 -8.1844 (LUMO) |
|
102 -0.2709522 -7.3730 |
|
103 -0.2445825 -6.6554 |
|
104 -0.2343589 -6.3772 |
|
105 -0.2298311 -6.2540 |
|
... ... ... |
|
200 0.7494622 20.3939 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0013675 Eh 0.0372 eV |
|
Fermi-level -0.3014542 Eh -8.2030 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.182 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.338%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.857%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.190%) |
|
integral evaluation ... 0 min, 0.020 sec ( 11.277%) |
|
iterations ... 0 min, 0.084 sec ( 46.119%) |
|
molecular gradient ... 0 min, 0.074 sec ( 40.771%) |
|
printout ... 0 min, 0.001 sec ( 0.441%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.391818106249 Eh :: |
|
:: gradient norm 0.049948367437 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.037212226856 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.291916609035 Eh :: |
|
:: -> isotropic ES 0.005952273084 Eh :: |
|
:: -> anisotropic ES 0.012161215965 Eh :: |
|
:: -> anisotropic XC 0.047530093972 Eh :: |
|
:: -> dispersion -0.113705876611 Eh :: |
|
:: repulsion energy 1.899596158617 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.391818106249 Eh | |
|
| GRADIENT NORM 0.049948367437 Eh/α | |
|
| HOMO-LUMO GAP 0.037212226856 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:25.803 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.210 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.210 sec |
|
* ratio c/w: 0.998 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.182 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.391818106250 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.391818106 Eh |
|
Current gradient norm .... 0.049948367 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.708346223 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.014216078 0.007875520 0.009718580 0.012009099 0.012457204 |
|
Length of the computed step .... 0.996497390 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.014216 |
|
iter: 1 x= -0.020684 g= 139.617778 f(x)= 0.903007 |
|
iter: 2 x= -0.029051 g= 45.340234 f(x)= 0.379362 |
|
iter: 3 x= -0.038098 g= 16.371127 f(x)= 0.148119 |
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iter: 4 x= -0.044786 g= 7.261815 f(x)= 0.048565 |
|
iter: 5 x= -0.047096 g= 4.471891 f(x)= 0.010330 |
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iter: 6 x= -0.047290 g= 3.846083 f(x)= 0.000747 |
|
iter: 7 x= -0.047292 g= 3.798926 f(x)= 0.000005 |
|
iter: 8 x= -0.047292 g= 3.798635 f(x)= 0.000000 |
|
iter: 9 x= -0.047292 g= 3.798635 f(x)= -0.000000 |
|
The output lambda is .... -0.047292 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0487284886 RMS(Int)= 0.2740318713 |
|
Iter 1: RMS(Cart)= 0.0014151448 RMS(Int)= 0.0005613546 |
|
Iter 2: RMS(Cart)= 0.0000797189 RMS(Int)= 0.0000351436 |
|
Iter 3: RMS(Cart)= 0.0000058086 RMS(Int)= 0.0000028336 |
|
Iter 4: RMS(Cart)= 0.0000004157 RMS(Int)= 0.0000002225 |
|
Iter 5: RMS(Cart)= 0.0000000319 RMS(Int)= 0.0000000172 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0042076713 0.0000050000 NO |
|
RMS gradient 0.0015391416 0.0001000000 NO |
|
MAX gradient 0.0107890266 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0739757017 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0056 Max(Angles) 1.21 |
|
Max(Dihed) 4.24 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3372 0.000756 -0.0008 1.3364 |
|
2. B(C 2,C 1) 1.5092 0.000885 -0.0012 1.5080 |
|
3. B(C 3,C 2) 1.5264 0.000262 -0.0015 1.5249 |
|
4. B(C 4,C 3) 1.5413 0.001915 -0.0028 1.5385 |
|
5. B(C 5,C 4) 1.5120 0.001029 0.0021 1.5142 |
|
6. B(C 6,C 5) 1.4080 -0.010789 0.0056 1.4137 |
|
7. B(C 7,C 6) 1.5026 0.000478 -0.0047 1.4978 |
|
8. B(C 8,C 7) 1.5419 0.000641 -0.0002 1.5417 |
|
9. B(C 9,C 8) 1.5269 0.000686 0.0008 1.5277 |
|
10. B(C 10,C 9) 1.5127 -0.000055 -0.0006 1.5120 |
|
11. B(C 11,C 10) 1.3994 0.002094 -0.0000 1.3994 |
|
12. B(C 12,C 11) 1.5027 -0.000017 0.0003 1.5030 |
|
13. B(C 13,C 12) 1.5264 -0.000062 -0.0002 1.5262 |
|
14. B(C 14,C 13) 1.5011 0.000021 -0.0002 1.5009 |
|
15. B(C 15,C 14) 1.3830 0.000753 0.0003 1.3833 |
|
16. B(C 16,C 15) 1.3819 -0.001123 -0.0004 1.3815 |
|
17. B(C 17,C 16) 1.3833 0.000973 0.0003 1.3836 |
|
18. B(C 18,C 17) 1.5020 -0.000164 0.0000 1.5021 |
|
19. B(C 19,C 18) 1.5307 -0.000149 -0.0001 1.5306 |
|
20. B(C 20,C 19) 1.5030 0.000016 -0.0000 1.5030 |
|
21. B(C 21,C 20) 1.3647 0.000078 0.0003 1.3649 |
|
22. B(C 22,C 21) 1.4132 -0.000397 -0.0007 1.4125 |
|
23. B(C 23,C 22) 1.3927 0.000713 0.0001 1.3928 |
|
24. B(C 24,C 23) 1.3947 -0.000387 -0.0005 1.3942 |
|
25. B(C 25,C 24) 1.4171 0.000603 -0.0006 1.4166 |
|
26. B(C 26,C 25) 1.3654 0.000365 -0.0005 1.3649 |
|
27. B(C 27,C 26) 1.4089 0.000308 -0.0005 1.4084 |
|
28. B(C 27,C 0) 1.4585 0.000112 -0.0008 1.4577 |
|
29. B(C 28,C 27) 1.3848 -0.001393 0.0012 1.3860 |
|
30. B(C 29,C 28) 1.4011 0.000269 -0.0009 1.4003 |
|
31. B(C 29,C 24) 1.4241 -0.000514 0.0001 1.4243 |
|
32. B(C 30,C 29) 1.4218 -0.000400 0.0012 1.4230 |
|
33. B(C 31,C 30) 1.4342 0.002427 -0.0022 1.4320 |
|
34. B(C 32,C 31) 1.3861 -0.006989 0.0030 1.3890 |
|
35. B(C 32,C 5) 1.4374 0.003227 -0.0027 1.4347 |
|
36. B(C 33,C 32) 1.4795 -0.003632 0.0028 1.4822 |
|
37. B(C 33,C 28) 1.4934 -0.001467 0.0018 1.4952 |
|
38. B(C 33,C 2) 1.5448 -0.000584 -0.0019 1.5428 |
|
39. B(C 34,C 31) 1.4703 0.009507 -0.0003 1.4700 |
|
40. B(C 35,C 34) 1.4199 -0.004194 -0.0005 1.4194 |
|
41. B(C 35,C 10) 1.3900 -0.005257 -0.0021 1.3879 |
|
42. B(C 35,C 6) 1.4499 0.002621 -0.0031 1.4468 |
|
43. B(C 36,C 34) 1.3999 -0.001594 -0.0010 1.3989 |
|
44. B(C 37,C 36) 1.4229 0.002071 0.0010 1.4239 |
|
45. B(C 37,C 11) 1.3980 -0.002832 -0.0008 1.3972 |
|
46. B(C 38,C 37) 1.4465 0.001292 0.0007 1.4472 |
|
47. B(C 38,C 14) 1.3998 -0.000832 -0.0004 1.3995 |
|
48. B(C 39,C 38) 1.4147 -0.001003 -0.0002 1.4144 |
|
49. B(C 39,C 17) 1.4006 -0.000645 -0.0004 1.4002 |
|
50. B(C 40,C 39) 1.4428 0.002372 0.0005 1.4433 |
|
51. B(C 40,C 20) 1.4186 0.000168 -0.0011 1.4175 |
|
52. B(C 41,C 40) 1.3981 -0.000841 0.0006 1.3987 |
|
53. B(C 41,C 36) 1.4344 0.001305 -0.0002 1.4342 |
|
54. B(C 42,C 41) 1.4246 0.002279 -0.0009 1.4238 |
|
55. B(C 42,C 30) 1.4038 -0.000536 0.0016 1.4054 |
|
56. B(C 42,C 22) 1.4249 0.000048 -0.0003 1.4246 |
|
57. B(H 43,C 0) 1.0805 -0.000021 -0.0000 1.0804 |
|
58. B(H 44,C 1) 1.0795 -0.000037 -0.0001 1.0794 |
|
59. B(H 45,C 2) 1.1026 0.000170 0.0002 1.1029 |
|
60. B(H 46,C 3) 1.0921 -0.000332 0.0000 1.0922 |
|
61. B(H 47,C 3) 1.0929 0.000207 0.0002 1.0930 |
|
62. B(H 48,C 4) 1.0962 0.001010 -0.0003 1.0959 |
|
63. B(H 49,C 4) 1.0897 -0.000572 0.0004 1.0901 |
|
64. B(H 50,C 7) 1.0913 -0.000284 -0.0003 1.0910 |
|
65. B(H 51,C 7) 1.0929 0.000829 0.0000 1.0930 |
|
66. B(H 52,C 8) 1.0921 -0.000225 -0.0002 1.0919 |
|
67. B(H 53,C 8) 1.0933 0.000125 0.0003 1.0936 |
|
68. B(H 54,C 9) 1.0990 0.000131 -0.0001 1.0989 |
|
69. B(H 55,C 9) 1.0903 -0.000113 0.0001 1.0904 |
|
70. B(H 56,C 12) 1.0968 0.000018 -0.0000 1.0968 |
|
71. B(H 57,C 12) 1.0899 -0.000148 -0.0000 1.0898 |
|
72. B(H 58,C 13) 1.0955 0.000029 0.0002 1.0957 |
|
73. B(H 59,C 13) 1.0937 -0.000002 -0.0001 1.0936 |
|
74. B(H 60,C 15) 1.0811 0.000024 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0950 0.000019 -0.0001 1.0949 |
|
77. B(H 63,C 18) 1.0937 0.000012 0.0001 1.0938 |
|
78. B(H 64,C 19) 1.0931 0.000013 0.0001 1.0932 |
|
79. B(H 65,C 19) 1.0950 -0.000002 -0.0001 1.0950 |
|
80. B(H 66,C 21) 1.0818 -0.000013 -0.0001 1.0818 |
|
81. B(H 67,C 23) 1.0810 -0.000023 -0.0001 1.0809 |
|
82. B(H 68,C 25) 1.0808 -0.000040 -0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0809 -0.000010 0.0000 1.0809 |
|
84. B(H 70,C 33) 1.1011 0.000109 0.0000 1.1011 |
|
85. A(C 1,C 0,C 27) 119.98 -0.000648 -0.06 119.91 |
|
86. A(C 27,C 0,H 43) 118.28 0.000320 0.00 118.28 |
|
87. A(C 1,C 0,H 43) 121.44 0.000247 0.08 121.53 |
|
88. A(C 0,C 1,C 2) 119.23 0.000336 -0.10 119.12 |
|
89. A(C 0,C 1,H 44) 121.94 -0.000243 0.14 122.07 |
|
90. A(C 2,C 1,H 44) 118.58 -0.000178 0.03 118.61 |
|
91. A(C 33,C 2,H 45) 108.29 0.000853 -0.65 107.64 |
|
92. A(C 3,C 2,C 33) 110.64 0.000335 0.31 110.96 |
|
93. A(C 1,C 2,H 45) 107.10 0.000081 0.28 107.38 |
|
94. A(C 1,C 2,C 33) 104.85 -0.001435 0.38 105.22 |
|
95. A(C 1,C 2,C 3) 117.97 0.001907 -0.40 117.57 |
|
96. A(C 3,C 2,H 45) 107.61 -0.001712 0.03 107.64 |
|
97. A(C 2,C 3,C 4) 108.31 0.000786 0.15 108.46 |
|
98. A(C 4,C 3,H 46) 110.59 -0.001095 0.31 110.90 |
|
99. A(C 2,C 3,H 47) 109.27 0.000150 0.20 109.47 |
|
100. A(C 4,C 3,H 47) 109.44 0.000375 -0.38 109.06 |
|
101. A(C 2,C 3,H 46) 110.96 -0.000415 -0.27 110.68 |
|
102. A(H 46,C 3,H 47) 108.26 0.000214 -0.01 108.24 |
|
103. A(C 3,C 4,H 48) 108.39 -0.000417 0.61 109.00 |
|
104. A(C 3,C 4,H 49) 112.16 0.001111 -0.46 111.70 |
|
105. A(C 5,C 4,H 48) 111.08 0.003326 0.61 111.70 |
|
106. A(C 3,C 4,C 5) 105.00 -0.002953 0.06 105.06 |
|
107. A(H 48,C 4,H 49) 108.44 -0.000455 0.46 108.91 |
|
108. A(C 5,C 4,H 49) 111.72 -0.000556 -1.21 110.51 |
|
109. A(C 4,C 5,C 6) 126.27 -0.001132 -0.79 125.48 |
|
110. A(C 4,C 5,C 32) 109.59 -0.003515 0.86 110.45 |
|
111. A(C 6,C 5,C 32) 114.88 0.004392 -0.16 114.72 |
|
112. A(C 7,C 6,C 35) 110.51 -0.001542 0.18 110.69 |
|
113. A(C 5,C 6,C 35) 114.09 0.002077 0.33 114.41 |
|
114. A(C 5,C 6,C 7) 127.00 -0.001728 0.69 127.69 |
|
115. A(C 6,C 7,H 51) 114.76 0.002905 0.01 114.77 |
|
116. A(C 8,C 7,H 50) 110.30 0.000789 0.12 110.42 |
|
117. A(C 6,C 7,H 50) 110.95 -0.000383 0.21 111.15 |
|
118. A(C 6,C 7,C 8) 100.15 -0.002972 -0.45 99.69 |
|
119. A(H 50,C 7,H 51) 108.82 -0.000772 0.17 108.98 |
|
120. A(C 8,C 7,H 51) 111.63 0.000347 -0.06 111.57 |
|
121. A(C 7,C 8,C 9) 110.69 0.000674 0.14 110.83 |
|
122. A(C 9,C 8,H 52) 109.32 -0.000296 -0.01 109.31 |
|
123. A(C 7,C 8,H 52) 112.24 -0.000773 0.00 112.24 |
|
124. A(C 9,C 8,H 53) 109.68 0.000060 -0.07 109.61 |
|
125. A(H 52,C 8,H 53) 107.81 0.000167 -0.08 107.73 |
|
126. A(C 7,C 8,H 53) 107.02 0.000180 0.01 107.03 |
|
127. A(C 8,C 9,H 55) 110.36 0.001084 -0.23 110.13 |
|
128. A(C 10,C 9,H 55) 115.02 0.000076 -0.15 114.88 |
|
129. A(C 8,C 9,C 10) 113.51 0.000057 -0.02 113.49 |
|
130. A(C 10,C 9,H 54) 102.98 -0.000057 0.34 103.32 |
|
131. A(C 8,C 9,H 54) 107.00 -0.001323 0.11 107.11 |
|
132. A(H 54,C 9,H 55) 107.19 -0.000094 0.02 107.21 |
|
133. A(C 11,C 10,C 35) 118.21 0.000184 0.33 118.54 |
|
134. A(C 9,C 10,C 35) 117.27 -0.002088 0.15 117.42 |
|
135. A(C 9,C 10,C 11) 122.67 0.001561 -0.03 122.64 |
|
136. A(C 10,C 11,C 37) 119.91 -0.001943 -0.01 119.90 |
|
137. A(C 12,C 11,C 37) 121.37 0.000550 -0.04 121.34 |
|
138. A(C 10,C 11,C 12) 118.66 0.001413 0.01 118.67 |
|
139. A(H 56,C 12,H 57) 106.76 -0.000029 0.12 106.88 |
|
140. A(C 13,C 12,H 57) 109.05 -0.000040 -0.14 108.91 |
|
141. A(C 11,C 12,C 13) 115.89 -0.000037 -0.07 115.82 |
|
142. A(C 11,C 12,H 57) 109.90 0.000270 0.11 110.02 |
|
143. A(C 13,C 12,H 56) 108.93 0.000062 0.02 108.95 |
|
144. A(C 11,C 12,H 56) 105.90 -0.000232 -0.02 105.88 |
|
145. A(C 12,C 13,C 14) 115.11 -0.000235 -0.02 115.09 |
|
146. A(H 58,C 13,H 59) 106.47 -0.000047 0.00 106.48 |
|
147. A(C 12,C 13,H 59) 108.80 -0.000001 -0.01 108.78 |
|
148. A(C 14,C 13,H 59) 108.19 -0.000007 0.15 108.34 |
|
149. A(C 14,C 13,H 58) 107.77 0.000128 -0.10 107.67 |
|
150. A(C 12,C 13,H 58) 110.14 0.000170 -0.01 110.13 |
|
151. A(C 13,C 14,C 15) 117.45 -0.000142 0.02 117.47 |
|
152. A(C 15,C 14,C 38) 119.82 0.000120 0.02 119.84 |
|
153. A(C 13,C 14,C 38) 122.66 0.000028 -0.04 122.62 |
|
154. A(C 14,C 15,C 16) 120.74 -0.000278 -0.02 120.72 |
|
155. A(C 16,C 15,H 60) 119.88 0.000143 0.02 119.91 |
|
156. A(C 14,C 15,H 60) 119.37 0.000135 0.00 119.37 |
|
157. A(C 15,C 16,H 61) 119.87 0.000089 0.01 119.89 |
|
158. A(C 17,C 16,H 61) 119.45 0.000123 -0.02 119.43 |
|
159. A(C 15,C 16,C 17) 120.68 -0.000211 0.00 120.68 |
|
160. A(C 18,C 17,C 39) 123.22 0.000213 0.05 123.27 |
|
161. A(C 16,C 17,C 39) 119.60 0.000194 0.00 119.60 |
|
162. A(C 16,C 17,C 18) 117.17 -0.000410 -0.05 117.12 |
|
163. A(C 19,C 18,H 62) 109.07 -0.000017 0.07 109.14 |
|
164. A(C 19,C 18,H 63) 109.89 0.000024 -0.06 109.83 |
|
165. A(H 62,C 18,H 63) 106.26 0.000005 0.01 106.27 |
|
166. A(C 17,C 18,H 63) 108.07 0.000040 -0.09 107.99 |
|
167. A(C 17,C 18,H 62) 106.87 -0.000095 0.09 106.95 |
|
168. A(C 17,C 18,C 19) 116.20 0.000038 -0.00 116.19 |
|
169. A(C 20,C 19,H 65) 106.82 -0.000087 0.05 106.87 |
|
170. A(C 20,C 19,H 64) 108.06 -0.000057 -0.04 108.02 |
|
171. A(C 18,C 19,C 20) 116.31 0.000219 -0.02 116.29 |
|
172. A(C 18,C 19,H 64) 109.73 -0.000058 -0.07 109.67 |
|
173. A(H 64,C 19,H 65) 106.32 0.000037 0.00 106.32 |
|
174. A(C 18,C 19,H 65) 109.12 -0.000066 0.07 109.20 |
|
175. A(C 19,C 20,C 21) 117.62 -0.000541 -0.03 117.59 |
|
176. A(C 21,C 20,C 40) 120.03 0.000324 -0.05 119.99 |
|
177. A(C 19,C 20,C 40) 122.30 0.000215 0.08 122.38 |
|
178. A(C 20,C 21,C 22) 122.33 0.000096 0.01 122.33 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000063 0.00 117.96 |
|
180. A(C 20,C 21,H 66) 119.67 -0.000040 -0.00 119.66 |
|
181. A(C 21,C 22,C 23) 121.24 -0.000338 -0.09 121.15 |
|
182. A(C 23,C 22,C 42) 120.47 0.000411 0.02 120.49 |
|
183. A(C 21,C 22,C 42) 118.21 -0.000082 0.07 118.28 |
|
184. A(C 22,C 23,C 24) 121.33 0.000038 -0.03 121.30 |
|
185. A(C 24,C 23,H 67) 119.40 -0.000017 0.01 119.41 |
|
186. A(C 22,C 23,H 67) 119.11 -0.000041 0.02 119.13 |
|
187. A(C 23,C 24,C 29) 118.62 -0.000645 0.08 118.70 |
|
188. A(C 23,C 24,C 25) 122.65 0.000838 -0.17 122.48 |
|
189. A(C 25,C 24,C 29) 118.62 -0.000202 0.08 118.69 |
|
190. A(C 24,C 25,C 26) 121.38 0.000027 -0.10 121.28 |
|
191. A(C 26,C 25,H 68) 120.32 -0.000045 0.06 120.38 |
|
192. A(C 24,C 25,H 68) 118.17 -0.000005 0.04 118.21 |
|
193. A(C 25,C 26,C 27) 120.22 -0.000173 0.01 120.23 |
|
194. A(C 27,C 26,H 69) 119.20 0.000050 -0.02 119.19 |
|
195. A(C 25,C 26,H 69) 120.56 0.000122 0.00 120.56 |
|
196. A(C 26,C 27,C 28) 118.67 -0.000253 0.09 118.76 |
|
197. A(C 0,C 27,C 28) 117.55 -0.000882 0.18 117.73 |
|
198. A(C 0,C 27,C 26) 123.25 0.001064 -0.22 123.04 |
|
199. A(C 29,C 28,C 33) 121.17 -0.001821 0.07 121.24 |
|
200. A(C 27,C 28,C 33) 116.22 0.001006 0.06 116.29 |
|
201. A(C 27,C 28,C 29) 122.21 0.000768 -0.17 122.03 |
|
202. A(C 28,C 29,C 30) 121.00 -0.000422 -0.02 120.98 |
|
203. A(C 24,C 29,C 30) 120.55 0.000631 -0.05 120.51 |
|
204. A(C 24,C 29,C 28) 118.08 -0.000245 0.03 118.11 |
|
205. A(C 31,C 30,C 42) 120.06 -0.000528 -0.01 120.05 |
|
206. A(C 29,C 30,C 42) 119.67 0.000461 -0.08 119.59 |
|
207. A(C 29,C 30,C 31) 120.06 0.000101 0.05 120.11 |
|
208. A(C 32,C 31,C 34) 122.32 0.002276 -0.00 122.32 |
|
209. A(C 30,C 31,C 34) 118.37 -0.000809 -0.12 118.24 |
|
210. A(C 30,C 31,C 32) 119.27 -0.001432 0.11 119.38 |
|
211. A(C 31,C 32,C 33) 123.11 0.002030 -0.12 122.99 |
|
212. A(C 5,C 32,C 33) 120.11 0.004326 -0.26 119.85 |
|
213. A(C 5,C 32,C 31) 109.07 -0.006975 0.40 109.47 |
|
214. A(C 28,C 33,C 32) 113.98 0.001232 -0.03 113.95 |
|
215. A(C 2,C 33,C 32) 111.79 -0.002142 -0.10 111.69 |
|
216. A(C 2,C 33,C 28) 105.13 -0.000559 -0.10 105.03 |
|
217. A(C 32,C 33,H 70) 109.40 -0.000276 -0.03 109.37 |
|
218. A(C 28,C 33,H 70) 109.65 0.000540 -0.13 109.52 |
|
219. A(C 2,C 33,H 70) 106.58 0.001240 0.41 106.99 |
|
220. A(C 35,C 34,C 36) 118.05 -0.001317 -0.09 117.96 |
|
221. A(C 31,C 34,C 36) 120.41 -0.000454 0.21 120.62 |
|
222. A(C 31,C 34,C 35) 120.98 0.001785 -0.06 120.92 |
|
223. A(C 10,C 35,C 34) 120.97 0.002318 0.23 121.20 |
|
224. A(C 6,C 35,C 34) 111.60 -0.006108 0.04 111.64 |
|
225. A(C 6,C 35,C 10) 122.73 0.003109 -0.04 122.69 |
|
226. A(C 37,C 36,C 41) 120.24 -0.000036 0.02 120.26 |
|
227. A(C 34,C 36,C 41) 120.11 -0.000047 -0.11 120.01 |
|
228. A(C 34,C 36,C 37) 119.64 0.000088 0.09 119.73 |
|
229. A(C 36,C 37,C 38) 119.13 0.000028 -0.04 119.08 |
|
230. A(C 11,C 37,C 38) 120.37 -0.000098 0.04 120.41 |
|
231. A(C 11,C 37,C 36) 119.98 0.000032 0.04 120.02 |
|
232. A(C 37,C 38,C 39) 119.95 -0.000244 0.03 119.98 |
|
233. A(C 14,C 38,C 39) 119.30 0.000323 0.00 119.30 |
|
234. A(C 14,C 38,C 37) 120.59 -0.000090 -0.03 120.56 |
|
235. A(C 38,C 39,C 40) 119.90 0.000130 -0.00 119.90 |
|
236. A(C 17,C 39,C 40) 120.20 0.000031 -0.00 120.20 |
|
237. A(C 17,C 39,C 38) 119.70 -0.000157 0.01 119.70 |
|
238. A(C 39,C 40,C 41) 120.11 0.000689 0.01 120.12 |
|
239. A(C 20,C 40,C 41) 119.55 0.000078 0.00 119.56 |
|
240. A(C 20,C 40,C 39) 120.22 -0.000771 -0.01 120.21 |
|
241. A(C 40,C 41,C 42) 120.39 -0.000380 0.05 120.44 |
|
242. A(C 36,C 41,C 42) 119.38 0.000938 -0.06 119.32 |
|
243. A(C 36,C 41,C 40) 120.21 -0.000564 -0.00 120.21 |
|
244. A(C 30,C 42,C 41) 121.48 0.000913 0.07 121.55 |
|
245. A(C 22,C 42,C 41) 119.38 -0.000043 -0.09 119.29 |
|
246. A(C 22,C 42,C 30) 119.14 -0.000871 0.02 119.16 |
|
247. D(C 2,C 1,C 0,C 27) 3.64 0.000378 -0.29 3.35 |
|
248. D(H 44,C 1,C 0,C 27) -170.45 0.001363 -0.98 -171.43 |
|
249. D(H 44,C 1,C 0,H 43) 3.13 0.000516 -0.72 2.41 |
|
250. D(C 2,C 1,C 0,H 43) 177.22 -0.000468 -0.03 177.19 |
|
251. D(C 3,C 2,C 1,H 44) -22.32 0.000096 1.41 -20.91 |
|
252. D(C 33,C 2,C 1,C 0) 39.77 0.000499 0.30 40.06 |
|
253. D(C 33,C 2,C 1,H 44) -145.94 -0.000458 0.96 -144.98 |
|
254. D(H 45,C 2,C 1,H 44) 99.14 -0.000796 1.40 100.55 |
|
255. D(H 45,C 2,C 1,C 0) -75.15 0.000160 0.74 -74.41 |
|
256. D(C 3,C 2,C 1,C 0) 163.39 0.001052 0.74 164.14 |
|
257. D(H 46,C 3,C 2,C 33) 179.12 -0.000079 -0.50 178.61 |
|
258. D(C 4,C 3,C 2,C 33) -59.32 -0.001182 -0.19 -59.51 |
|
259. D(C 4,C 3,C 2,C 1) -179.99 -0.000948 -0.66 -180.65 |
|
260. D(H 47,C 3,C 2,C 33) 59.83 -0.000184 -0.45 59.38 |
|
261. D(H 46,C 3,C 2,C 1) 58.45 0.000154 -0.98 57.47 |
|
262. D(H 47,C 3,C 2,H 45) 177.96 0.000012 -1.04 176.92 |
|
263. D(C 4,C 3,C 2,H 45) 58.81 -0.000986 -0.78 58.03 |
|
264. D(H 47,C 3,C 2,C 1) -60.85 0.000050 -0.92 -61.76 |
|
265. D(H 46,C 3,C 2,H 45) -62.75 0.000116 -1.10 -63.85 |
|
266. D(H 48,C 4,C 3,C 2) -49.49 0.001143 -1.95 -51.43 |
|
267. D(C 5,C 4,C 3,C 2) 69.30 0.003247 -0.91 68.39 |
|
268. D(H 48,C 4,C 3,H 47) -168.53 0.000285 -2.05 -170.58 |
|
269. D(H 49,C 4,C 3,C 2) -169.18 0.001300 -2.62 -171.81 |
|
270. D(H 49,C 4,C 3,H 46) -47.40 0.000615 -2.67 -50.07 |
|
271. D(H 49,C 4,C 3,H 47) 71.78 0.000442 -2.73 69.05 |
|
272. D(C 5,C 4,C 3,H 46) -168.92 0.002562 -0.95 -169.87 |
|
273. D(C 5,C 4,C 3,H 47) -49.74 0.002389 -1.01 -50.76 |
|
274. D(H 48,C 4,C 3,H 46) 72.30 0.000458 -1.99 70.31 |
|
275. D(C 6,C 5,C 4,H 48) -90.64 -0.002483 1.97 -88.67 |
|
276. D(C 6,C 5,C 4,H 49) 30.60 -0.001124 2.17 32.76 |
|
277. D(C 6,C 5,C 4,C 3) 152.40 -0.001963 0.92 153.33 |
|
278. D(C 32,C 5,C 4,H 48) 53.95 -0.001505 1.84 55.78 |
|
279. D(C 32,C 5,C 4,H 49) 175.18 -0.000146 2.04 177.22 |
|
280. D(C 32,C 5,C 4,C 3) -63.01 -0.000984 0.79 -62.22 |
|
281. D(C 35,C 6,C 5,C 4) 79.72 -0.007870 0.61 80.33 |
|
282. D(C 35,C 6,C 5,C 32) -63.27 -0.006429 0.48 -62.79 |
|
283. D(C 7,C 6,C 5,C 4) -135.44 -0.010463 2.75 -132.69 |
|
284. D(C 7,C 6,C 5,C 32) 81.56 -0.009022 2.62 84.19 |
|
285. D(H 51,C 7,C 6,C 35) 53.16 -0.000403 -0.92 52.24 |
|
286. D(H 50,C 7,C 6,C 5) 31.15 0.001961 -2.63 28.52 |
|
287. D(C 8,C 7,C 6,C 35) -66.52 -0.000300 -0.57 -67.09 |
|
288. D(C 8,C 7,C 6,C 5) 147.63 0.001175 -2.68 144.95 |
|
289. D(H 51,C 7,C 6,C 5) -92.70 0.001072 -3.03 -95.72 |
|
290. D(H 50,C 7,C 6,C 35) 177.00 0.000486 -0.52 176.48 |
|
291. D(H 53,C 8,C 7,H 51) -171.38 -0.000754 0.37 -171.00 |
|
292. D(H 53,C 8,C 7,H 50) 67.51 -0.000549 0.12 67.63 |
|
293. D(H 52,C 8,C 7,H 51) 70.54 -0.000633 0.47 71.01 |
|
294. D(H 52,C 8,C 7,C 6) -167.54 0.001203 0.20 -167.34 |
|
295. D(H 52,C 8,C 7,H 50) -50.57 -0.000428 0.22 -50.36 |
|
296. D(C 9,C 8,C 7,H 51) -51.90 -0.000192 0.38 -51.53 |
|
297. D(H 53,C 8,C 7,C 6) -49.45 0.001082 0.10 -49.35 |
|
298. D(C 9,C 8,C 7,H 50) -173.01 0.000013 0.12 -172.90 |
|
299. D(C 9,C 8,C 7,C 6) 70.02 0.001644 0.10 70.12 |
|
300. D(H 55,C 9,C 8,H 53) -57.10 -0.002016 2.06 -55.04 |
|
301. D(H 55,C 9,C 8,C 7) -174.96 -0.002681 2.01 -172.95 |
|
302. D(H 55,C 9,C 8,H 52) 60.91 -0.001954 1.91 62.82 |
|
303. D(H 54,C 9,C 8,H 52) -55.38 -0.001663 1.94 -53.45 |
|
304. D(H 54,C 9,C 8,H 53) -173.39 -0.001726 2.09 -171.30 |
|
305. D(C 10,C 9,C 8,H 53) 73.71 -0.000891 1.63 75.34 |
|
306. D(H 54,C 9,C 8,C 7) 68.75 -0.002390 2.04 70.78 |
|
307. D(C 10,C 9,C 8,H 52) -168.29 -0.000828 1.48 -166.80 |
|
308. D(C 10,C 9,C 8,C 7) -44.16 -0.001555 1.58 -42.57 |
|
309. D(C 11,C 10,C 9,C 8) 176.25 -0.001754 -1.12 175.13 |
|
310. D(C 11,C 10,C 9,H 54) 60.94 -0.000180 -1.43 59.51 |
|
311. D(C 35,C 10,C 9,H 55) 140.48 0.001366 -3.58 136.90 |
|
312. D(C 35,C 10,C 9,C 8) 12.03 -0.000320 -3.10 8.93 |
|
313. D(C 11,C 10,C 9,H 55) -55.31 -0.000068 -1.60 -56.91 |
|
314. D(C 35,C 10,C 9,H 54) -103.27 0.001254 -3.41 -106.68 |
|
315. D(C 37,C 11,C 10,C 35) 14.97 0.001612 -2.30 12.67 |
|
316. D(C 37,C 11,C 10,C 9) -149.10 0.003395 -4.24 -153.34 |
|
317. D(C 12,C 11,C 10,C 35) -162.35 0.001100 -0.81 -163.16 |
|
318. D(C 12,C 11,C 10,C 9) 33.58 0.002883 -2.74 30.83 |
|
319. D(H 57,C 12,C 11,C 37) 146.91 0.000087 0.08 146.99 |
|
320. D(H 57,C 12,C 11,C 10) -35.81 0.000538 -1.45 -37.26 |
|
321. D(H 56,C 12,C 11,C 37) -98.13 0.000060 0.26 -97.86 |
|
322. D(H 56,C 12,C 11,C 10) 79.15 0.000511 -1.26 77.89 |
|
323. D(C 13,C 12,C 11,C 37) 22.74 -0.000055 0.23 22.98 |
|
324. D(C 13,C 12,C 11,C 10) -159.97 0.000396 -1.29 -161.27 |
|
325. D(H 59,C 13,C 12,H 56) -24.12 0.000466 -0.86 -24.98 |
|
326. D(H 58,C 13,C 12,H 57) -24.31 0.000405 -0.77 -25.08 |
|
327. D(H 58,C 13,C 12,H 56) -140.48 0.000428 -0.85 -141.32 |
|
328. D(H 58,C 13,C 12,C 11) 100.29 0.000706 -0.79 99.50 |
|
329. D(H 59,C 13,C 12,C 11) -143.35 0.000745 -0.80 -144.15 |
|
330. D(C 14,C 13,C 12,H 57) -146.38 0.000273 -0.61 -146.99 |
|
331. D(C 14,C 13,C 12,H 56) 97.45 0.000295 -0.69 96.77 |
|
332. D(H 59,C 13,C 12,H 57) 92.04 0.000443 -0.78 91.26 |
|
333. D(C 14,C 13,C 12,C 11) -21.78 0.000574 -0.63 -22.41 |
|
334. D(C 38,C 14,C 13,H 58) -112.02 -0.000778 0.77 -111.26 |
|
335. D(C 38,C 14,C 13,H 59) 133.22 -0.000785 0.74 133.96 |
|
336. D(C 15,C 14,C 13,H 58) 65.22 -0.000647 0.67 65.89 |
|
337. D(C 15,C 14,C 13,H 59) -49.53 -0.000654 0.64 -48.89 |
|
338. D(C 38,C 14,C 13,C 12) 11.32 -0.000620 0.66 11.97 |
|
339. D(C 15,C 14,C 13,C 12) -171.44 -0.000488 0.56 -170.88 |
|
340. D(H 60,C 15,C 14,C 38) 178.66 -0.000043 0.08 178.74 |
|
341. D(H 60,C 15,C 14,C 13) 1.34 -0.000169 0.17 1.51 |
|
342. D(C 16,C 15,C 14,C 38) -1.83 -0.000120 0.09 -1.74 |
|
343. D(C 16,C 15,C 14,C 13) -179.16 -0.000246 0.19 -178.97 |
|
344. D(H 61,C 16,C 15,C 14) -178.24 0.000139 -0.14 -178.38 |
|
345. D(C 17,C 16,C 15,H 60) -178.21 -0.000053 0.01 -178.20 |
|
346. D(C 17,C 16,C 15,C 14) 2.29 0.000024 -0.00 2.29 |
|
347. D(H 61,C 16,C 15,H 60) 1.26 0.000061 -0.13 1.13 |
|
348. D(C 39,C 17,C 16,H 61) -178.89 0.000008 0.00 -178.89 |
|
349. D(C 39,C 17,C 16,C 15) 0.59 0.000122 -0.14 0.45 |
|
350. D(C 18,C 17,C 16,H 61) 2.26 0.000186 -0.20 2.06 |
|
351. D(C 18,C 17,C 16,C 15) -178.26 0.000300 -0.34 -178.60 |
|
352. D(H 63,C 18,C 17,C 39) 130.80 0.000437 -0.64 130.16 |
|
353. D(H 62,C 18,C 17,C 39) -115.20 0.000415 -0.63 -115.83 |
|
354. D(H 62,C 18,C 17,C 16) 63.61 0.000229 -0.43 63.18 |
|
355. D(H 63,C 18,C 17,C 16) -50.40 0.000251 -0.43 -50.83 |
|
356. D(C 19,C 18,C 17,C 39) 6.78 0.000346 -0.48 6.30 |
|
357. D(C 19,C 18,C 17,C 16) -174.41 0.000160 -0.27 -174.69 |
|
358. D(H 65,C 19,C 18,H 63) 120.30 -0.000174 0.21 120.51 |
|
359. D(H 65,C 19,C 18,C 17) -116.62 -0.000073 0.04 -116.58 |
|
360. D(H 64,C 19,C 18,H 63) 4.18 -0.000149 0.20 4.38 |
|
361. D(H 64,C 19,C 18,H 62) -111.93 -0.000159 0.19 -111.74 |
|
362. D(H 64,C 19,C 18,C 17) 127.25 -0.000047 0.03 127.29 |
|
363. D(C 20,C 19,C 18,H 63) -118.83 -0.000188 0.33 -118.50 |
|
364. D(H 65,C 19,C 18,H 62) 4.19 -0.000184 0.20 4.39 |
|
365. D(C 20,C 19,C 18,H 62) 125.06 -0.000197 0.32 125.38 |
|
366. D(C 20,C 19,C 18,C 17) 4.24 -0.000086 0.16 4.40 |
|
367. D(C 40,C 20,C 19,H 65) 109.63 -0.000139 0.35 109.98 |
|
368. D(C 40,C 20,C 19,H 64) -136.34 -0.000166 0.36 -135.98 |
|
369. D(C 40,C 20,C 19,C 18) -12.46 -0.000132 0.22 -12.24 |
|
370. D(C 21,C 20,C 19,H 65) -67.92 -0.000088 0.24 -67.68 |
|
371. D(C 21,C 20,C 19,H 64) 46.12 -0.000115 0.25 46.36 |
|
372. D(C 21,C 20,C 19,C 18) 169.99 -0.000081 0.11 170.11 |
|
373. D(C 22,C 21,C 20,C 19) 174.18 -0.000148 -0.06 174.12 |
|
374. D(H 66,C 21,C 20,C 40) 179.16 0.000089 -0.23 178.93 |
|
375. D(H 66,C 21,C 20,C 19) -3.23 0.000037 -0.12 -3.35 |
|
376. D(C 22,C 21,C 20,C 40) -3.42 -0.000096 -0.17 -3.60 |
|
377. D(C 42,C 22,C 21,H 66) 178.14 -0.000137 0.38 178.51 |
|
378. D(C 42,C 22,C 21,C 20) 0.68 0.000045 0.32 1.00 |
|
379. D(C 23,C 22,C 21,H 66) 1.31 0.000031 0.46 1.77 |
|
380. D(C 23,C 22,C 21,C 20) -176.14 0.000213 0.40 -175.74 |
|
381. D(H 67,C 23,C 22,C 42) -178.75 0.000372 -0.20 -178.95 |
|
382. D(H 67,C 23,C 22,C 21) -2.00 0.000184 -0.28 -2.28 |
|
383. D(C 24,C 23,C 22,C 42) -3.32 0.000095 -0.30 -3.62 |
|
384. D(C 24,C 23,C 22,C 21) 173.43 -0.000093 -0.38 173.05 |
|
385. D(C 29,C 24,C 23,H 67) 179.19 -0.000286 0.36 179.55 |
|
386. D(C 29,C 24,C 23,C 22) 3.77 -0.000007 0.46 4.23 |
|
387. D(C 25,C 24,C 23,H 67) 3.06 -0.000132 0.60 3.66 |
|
388. D(C 25,C 24,C 23,C 22) -172.36 0.000146 0.70 -171.66 |
|
389. D(H 68,C 25,C 24,C 29) 176.92 0.000121 -0.34 176.59 |
|
390. D(H 68,C 25,C 24,C 23) -6.94 -0.000049 -0.58 -7.52 |
|
391. D(C 26,C 25,C 24,C 29) -7.20 -0.000236 -0.30 -7.50 |
|
392. D(C 26,C 25,C 24,C 23) 168.93 -0.000405 -0.54 168.39 |
|
393. D(H 69,C 26,C 25,H 68) 0.29 -0.000101 0.42 0.72 |
|
394. D(H 69,C 26,C 25,C 24) -175.49 0.000261 0.39 -175.11 |
|
395. D(C 27,C 26,C 25,H 68) 178.95 -0.000172 0.41 179.35 |
|
396. D(C 27,C 26,C 25,C 24) 3.16 0.000190 0.37 3.53 |
|
397. D(C 28,C 27,C 26,H 69) -176.09 0.000092 -0.07 -176.15 |
|
398. D(C 28,C 27,C 26,C 25) 5.24 0.000161 -0.05 5.19 |
|
399. D(C 0,C 27,C 26,H 69) 12.42 0.000745 -0.47 11.94 |
|
400. D(C 0,C 27,C 26,C 25) -166.26 0.000814 -0.45 -166.71 |
|
401. D(C 28,C 27,C 0,H 43) 165.29 0.000198 -0.20 165.09 |
|
402. D(C 28,C 27,C 0,C 1) -20.93 -0.000624 0.06 -20.88 |
|
403. D(C 26,C 27,C 0,H 43) -23.13 -0.000400 0.19 -22.94 |
|
404. D(C 26,C 27,C 0,C 1) 150.65 -0.001221 0.45 151.10 |
|
405. D(C 33,C 28,C 27,C 26) 177.47 -0.000001 0.00 177.47 |
|
406. D(C 33,C 28,C 27,C 0) -10.55 -0.000452 0.35 -10.20 |
|
407. D(C 29,C 28,C 27,C 26) -9.75 -0.000554 -0.33 -10.08 |
|
408. D(C 29,C 28,C 27,C 0) 162.23 -0.001005 0.02 162.25 |
|
409. D(C 30,C 29,C 28,C 33) 5.00 0.000417 0.35 5.35 |
|
410. D(C 30,C 29,C 28,C 27) -167.43 0.000785 0.70 -166.73 |
|
411. D(C 24,C 29,C 28,C 33) 178.07 0.000123 0.04 178.11 |
|
412. D(C 24,C 29,C 28,C 27) 5.64 0.000491 0.39 6.03 |
|
413. D(C 30,C 29,C 24,C 25) 175.92 -0.000414 -0.40 175.53 |
|
414. D(C 30,C 29,C 24,C 23) -0.37 -0.000309 -0.15 -0.52 |
|
415. D(C 28,C 29,C 24,C 25) 2.82 -0.000046 -0.08 2.74 |
|
416. D(C 28,C 29,C 24,C 23) -173.47 0.000059 0.16 -173.31 |
|
417. D(C 42,C 30,C 29,C 28) 169.41 0.000099 -0.64 168.78 |
|
418. D(C 42,C 30,C 29,C 24) -3.49 0.000463 -0.32 -3.81 |
|
419. D(C 31,C 30,C 29,C 28) -5.40 -0.000310 -0.21 -5.61 |
|
420. D(C 31,C 30,C 29,C 24) -178.30 0.000054 0.11 -178.19 |
|
421. D(C 34,C 31,C 30,C 42) -0.55 -0.000024 -0.35 -0.90 |
|
422. D(C 34,C 31,C 30,C 29) 174.24 0.000438 -0.78 173.46 |
|
423. D(C 32,C 31,C 30,C 42) -178.24 -0.001051 0.65 -177.59 |
|
424. D(C 32,C 31,C 30,C 29) -3.45 -0.000589 0.22 -3.24 |
|
425. D(C 33,C 32,C 31,C 34) -164.66 0.000668 0.61 -164.06 |
|
426. D(C 33,C 32,C 31,C 30) 12.94 0.001659 -0.43 12.51 |
|
427. D(C 5,C 32,C 31,C 34) -15.44 0.000563 0.53 -14.92 |
|
428. D(C 5,C 32,C 31,C 30) 162.16 0.001554 -0.51 161.65 |
|
429. D(C 33,C 32,C 5,C 6) -159.77 0.001818 -1.07 -160.83 |
|
430. D(C 33,C 32,C 5,C 4) 51.23 0.002715 -0.63 50.60 |
|
431. D(C 31,C 32,C 5,C 6) 49.94 0.002594 -1.05 48.88 |
|
432. D(C 31,C 32,C 5,C 4) -99.06 0.003491 -0.61 -99.68 |
|
433. D(H 70,C 33,C 32,C 5) 78.10 0.000333 0.64 78.73 |
|
434. D(C 28,C 33,C 32,C 31) -12.75 -0.001732 0.57 -12.18 |
|
435. D(C 28,C 33,C 32,C 5) -158.75 0.001705 0.46 -158.30 |
|
436. D(C 2,C 33,C 32,C 5) -39.71 0.000280 0.22 -39.50 |
|
437. D(H 70,C 33,C 28,C 29) 126.60 0.001132 -0.64 125.96 |
|
438. D(H 70,C 33,C 28,C 27) -60.54 0.000784 -0.99 -61.52 |
|
439. D(C 32,C 33,C 28,C 29) 3.59 0.000200 -0.50 3.09 |
|
440. D(C 32,C 33,C 28,C 27) 176.45 -0.000148 -0.85 175.60 |
|
441. D(C 2,C 33,C 28,C 29) -119.17 0.002526 -0.27 -119.45 |
|
442. D(C 2,C 33,C 28,C 27) 53.69 0.002177 -0.62 53.07 |
|
443. D(H 70,C 33,C 2,H 45) 164.94 -0.000478 0.39 165.33 |
|
444. D(H 70,C 33,C 2,C 3) -77.34 -0.001850 0.22 -77.12 |
|
445. D(H 70,C 33,C 2,C 1) 50.86 -0.000255 0.17 51.03 |
|
446. D(C 32,C 33,C 2,H 45) -75.57 -0.001253 0.56 -75.01 |
|
447. D(C 32,C 33,C 2,C 3) 42.15 -0.002624 0.38 42.53 |
|
448. D(C 2,C 33,C 32,C 31) 106.29 -0.003157 0.33 106.62 |
|
449. D(C 32,C 33,C 2,C 1) 170.35 -0.001030 0.34 170.69 |
|
450. D(C 28,C 33,C 2,H 45) 48.59 -0.001388 0.40 48.99 |
|
451. D(C 28,C 33,C 2,C 3) 166.30 -0.002760 0.22 166.53 |
|
452. D(H 70,C 33,C 32,C 31) -135.90 -0.003103 0.75 -135.15 |
|
453. D(C 28,C 33,C 2,C 1) -65.50 -0.001165 0.18 -65.32 |
|
454. D(C 36,C 34,C 31,C 32) -178.68 0.000788 -0.59 -179.27 |
|
455. D(C 36,C 34,C 31,C 30) 3.70 -0.000179 0.44 4.14 |
|
456. D(C 35,C 34,C 31,C 32) -7.44 0.000776 -0.04 -7.48 |
|
457. D(C 35,C 34,C 31,C 30) 174.94 -0.000191 0.99 175.93 |
|
458. D(C 10,C 35,C 34,C 31) -158.61 0.001253 -1.05 -159.66 |
|
459. D(C 6,C 35,C 34,C 36) 169.16 0.000291 0.08 169.24 |
|
460. D(C 6,C 35,C 34,C 31) -2.28 0.000237 -0.49 -2.77 |
|
461. D(C 34,C 35,C 10,C 11) -21.57 -0.002612 1.81 -19.75 |
|
462. D(C 34,C 35,C 10,C 9) 143.37 -0.003735 3.64 147.01 |
|
463. D(C 6,C 35,C 10,C 11) -175.22 0.000721 1.18 -174.05 |
|
464. D(C 6,C 35,C 10,C 9) -10.29 -0.000401 3.00 -7.29 |
|
465. D(C 34,C 35,C 6,C 7) -115.26 0.003364 -1.58 -116.84 |
|
466. D(C 34,C 35,C 6,C 5) 35.33 0.000881 0.37 35.70 |
|
467. D(C 10,C 35,C 6,C 7) 40.58 0.002053 -0.94 39.64 |
|
468. D(C 10,C 35,C 34,C 36) 12.83 0.001306 -0.48 12.35 |
|
469. D(C 10,C 35,C 6,C 5) -168.83 -0.000430 1.01 -167.82 |
|
470. D(C 41,C 36,C 34,C 35) -176.90 -0.000023 -0.82 -177.72 |
|
471. D(C 41,C 36,C 34,C 31) -5.41 0.000230 -0.29 -5.70 |
|
472. D(C 37,C 36,C 34,C 35) 2.38 0.000411 -0.42 1.96 |
|
473. D(C 37,C 36,C 34,C 31) 173.87 0.000665 0.11 173.98 |
|
474. D(C 38,C 37,C 36,C 34) 179.61 -0.000201 -0.33 179.28 |
|
475. D(C 11,C 37,C 36,C 41) 170.68 -0.000078 0.36 171.05 |
|
476. D(C 11,C 37,C 36,C 34) -8.60 -0.000513 -0.03 -8.63 |
|
477. D(C 38,C 37,C 11,C 12) -11.23 -0.000189 0.19 -11.04 |
|
478. D(C 38,C 37,C 11,C 10) 171.53 -0.000736 1.73 173.26 |
|
479. D(C 36,C 37,C 11,C 12) 177.09 0.000116 -0.11 176.98 |
|
480. D(C 38,C 37,C 36,C 41) -1.11 0.000234 0.06 -1.04 |
|
481. D(C 36,C 37,C 11,C 10) -0.16 -0.000431 1.43 1.27 |
|
482. D(C 39,C 38,C 37,C 36) -4.45 -0.000113 -0.00 -4.45 |
|
483. D(C 39,C 38,C 37,C 11) -176.21 0.000189 -0.30 -176.51 |
|
484. D(C 14,C 38,C 37,C 36) 170.82 -0.000257 0.10 170.92 |
|
485. D(C 14,C 38,C 37,C 11) -0.94 0.000045 -0.20 -1.14 |
|
486. D(C 39,C 38,C 14,C 15) -1.43 0.000035 -0.05 -1.48 |
|
487. D(C 39,C 38,C 14,C 13) 175.75 0.000162 -0.14 175.60 |
|
488. D(C 37,C 38,C 14,C 15) -176.73 0.000204 -0.15 -176.88 |
|
489. D(C 37,C 38,C 14,C 13) 0.45 0.000331 -0.25 0.20 |
|
490. D(C 40,C 39,C 38,C 14) -170.60 0.000069 -0.10 -170.70 |
|
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000046 0.01 179.59 |
|
492. D(C 17,C 39,C 38,C 14) 4.25 0.000114 -0.09 4.16 |
|
493. D(C 40,C 39,C 17,C 18) -10.23 -0.000342 0.41 -9.82 |
|
494. D(C 40,C 39,C 17,C 16) 171.00 -0.000145 0.19 171.19 |
|
495. D(C 38,C 39,C 17,C 18) 174.94 -0.000393 0.40 175.34 |
|
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000092 -0.00 4.73 |
|
497. D(C 38,C 39,C 17,C 16) -3.84 -0.000195 0.19 -3.65 |
|
498. D(C 41,C 40,C 20,C 21) 3.30 -0.000031 -0.13 3.17 |
|
499. D(C 41,C 40,C 20,C 19) -174.19 0.000042 -0.25 -174.44 |
|
500. D(C 39,C 40,C 20,C 21) -172.76 -0.000009 -0.21 -172.97 |
|
501. D(C 39,C 40,C 20,C 19) 9.75 0.000063 -0.32 9.42 |
|
502. D(C 41,C 40,C 39,C 38) 0.62 0.000214 -0.06 0.56 |
|
503. D(C 41,C 40,C 39,C 17) -174.21 0.000178 -0.07 -174.27 |
|
504. D(C 20,C 40,C 39,C 38) 176.66 0.000168 0.02 176.67 |
|
505. D(C 20,C 40,C 39,C 17) 1.83 0.000132 0.01 1.84 |
|
506. D(C 42,C 41,C 40,C 39) 175.58 0.000106 0.35 175.93 |
|
507. D(C 42,C 41,C 40,C 20) -0.49 0.000186 0.28 -0.21 |
|
508. D(C 36,C 41,C 40,C 39) -6.22 -0.000083 0.12 -6.10 |
|
509. D(C 36,C 41,C 40,C 20) 177.71 -0.000003 0.05 177.76 |
|
510. D(C 42,C 41,C 36,C 37) -175.30 -0.000386 -0.35 -175.65 |
|
511. D(C 42,C 41,C 36,C 34) 3.98 0.000052 0.05 4.02 |
|
512. D(C 40,C 41,C 36,C 37) 6.48 -0.000175 -0.13 6.35 |
|
513. D(C 40,C 41,C 36,C 34) -174.24 0.000263 0.27 -173.97 |
|
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000200 0.02 -0.79 |
|
515. D(C 22,C 42,C 41,C 40) -2.21 -0.000214 -0.12 -2.33 |
|
516. D(C 22,C 42,C 41,C 36) 179.58 0.000000 0.10 179.68 |
|
517. D(C 41,C 42,C 30,C 31) -0.84 0.000250 0.13 -0.71 |
|
518. D(C 41,C 42,C 30,C 29) -175.65 -0.000192 0.56 -175.09 |
|
519. D(C 22,C 42,C 30,C 31) 178.77 0.000053 0.05 178.81 |
|
520. D(C 22,C 42,C 30,C 29) 3.96 -0.000388 0.48 4.43 |
|
521. D(C 41,C 42,C 22,C 23) 178.98 -0.000095 -0.26 178.72 |
|
522. D(C 41,C 42,C 22,C 21) 2.13 0.000096 -0.17 1.96 |
|
523. D(C 30,C 42,C 22,C 23) -0.64 0.000093 -0.17 -0.81 |
|
524. D(C 30,C 42,C 41,C 40) 177.40 -0.000414 -0.20 177.20 |
|
525. D(C 30,C 42,C 22,C 21) -177.48 0.000284 -0.09 -177.57 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 22 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.907986 -2.424398 4.405882 |
|
C 5.824608 -1.383036 3.572468 |
|
C 7.088812 -0.676977 3.151337 |
|
C 7.011856 0.245621 1.939656 |
|
C 8.402097 0.862707 1.708366 |
|
C 9.274554 -0.291069 1.260706 |
|
C 10.426023 -0.181870 0.447665 |
|
C 10.779265 -1.004708 -0.753146 |
|
C 11.477260 0.070997 -1.609273 |
|
C 12.822248 0.462576 -0.999659 |
|
C 12.778109 0.626344 0.502706 |
|
C 13.921107 0.883879 1.267835 |
|
C 15.042733 1.668562 0.647165 |
|
C 16.400793 1.542092 1.331989 |
|
C 16.351218 1.114398 2.769784 |
|
C 17.528998 1.169590 3.493145 |
|
C 17.564263 0.771658 4.815678 |
|
C 16.433132 0.265349 5.431017 |
|
C 16.552819 -0.112576 6.879821 |
|
C 15.329212 -0.786241 7.505611 |
|
C 14.186391 -1.086068 6.576548 |
|
C 13.172651 -1.866382 7.052474 |
|
C 11.995595 -2.110791 6.310953 |
|
C 10.939553 -2.838127 6.854730 |
|
C 9.723296 -2.960374 6.184286 |
|
C 8.579777 -3.543461 6.783452 |
|
C 7.347741 -3.443857 6.204528 |
|
C 7.201378 -2.816787 4.951937 |
|
C 8.338797 -2.404643 4.275658 |
|
C 9.602002 -2.401578 4.879823 |
|
C 10.699260 -1.722554 4.279925 |
|
C 10.556090 -1.130144 2.983991 |
|
C 9.360826 -1.283526 2.293074 |
|
C 8.123502 -1.798881 2.925776 |
|
C 11.664298 -0.315148 2.465649 |
|
C 11.619844 0.227654 1.154915 |
|
C 12.858808 -0.197206 3.184147 |
|
C 13.964829 0.489390 2.607431 |
|
C 15.188606 0.616931 3.369167 |
|
C 15.243572 0.146866 4.702042 |
|
C 14.112847 -0.550647 5.266106 |
|
C 12.968233 -0.772487 4.493340 |
|
C 11.883381 -1.534044 5.013129 |
|
H 5.024676 -2.930348 4.767939 |
|
H 4.875992 -0.977727 3.254854 |
|
H 7.431075 -0.074244 4.009179 |
|
H 6.260952 1.023488 2.094199 |
|
H 6.727499 -0.334087 1.057730 |
|
H 8.758972 1.299906 2.647828 |
|
H 8.375575 1.639981 0.944572 |
|
H 9.883164 -1.369517 -1.257322 |
|
H 11.442249 -1.849673 -0.550427 |
|
H 11.629600 -0.255711 -2.639914 |
|
H 10.816313 0.941990 -1.630311 |
|
H 13.501646 -0.389470 -1.141476 |
|
H 13.247765 1.308089 -1.540908 |
|
H 14.726005 2.718267 0.675263 |
|
H 15.150338 1.398448 -0.403146 |
|
H 17.029519 0.824556 0.793099 |
|
H 16.913846 2.506295 1.277360 |
|
H 18.427360 1.536117 3.016403 |
|
H 18.485897 0.845053 5.375873 |
|
H 16.778430 0.805724 7.431704 |
|
H 17.428605 -0.758748 6.989114 |
|
H 15.629274 -1.721584 7.985370 |
|
H 14.932950 -0.145962 8.300600 |
|
H 13.242048 -2.286481 8.046923 |
|
H 11.041970 -3.251617 7.848199 |
|
H 8.693355 -4.014887 7.749299 |
|
H 6.470851 -3.824234 6.709310 |
|
H 7.654394 -2.540169 2.260251 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.164476 -4.581447 8.325910 |
|
1 C 6.0000 0 12.011 11.006913 -2.613560 6.750986 |
|
2 C 6.0000 0 12.011 13.395913 -1.279301 5.955164 |
|
3 C 6.0000 0 12.011 13.250487 0.464156 3.665419 |
|
4 C 6.0000 0 12.011 15.877662 1.630280 3.228344 |
|
5 C 6.0000 0 12.011 17.526367 -0.550040 2.382390 |
|
6 C 6.0000 0 12.011 19.702328 -0.343685 0.845964 |
|
7 C 6.0000 0 12.011 20.369859 -1.898623 -1.423240 |
|
8 C 6.0000 0 12.011 21.688879 0.134165 -3.041086 |
|
9 C 6.0000 0 12.011 24.230537 0.874142 -1.889082 |
|
10 C 6.0000 0 12.011 24.147127 1.183618 0.949977 |
|
11 C 6.0000 0 12.011 26.307080 1.670290 2.395860 |
|
12 C 6.0000 0 12.011 28.426646 3.153125 1.222965 |
|
13 C 6.0000 0 12.011 30.993008 2.914132 2.517094 |
|
14 C 6.0000 0 12.011 30.899324 2.105906 5.234133 |
|
15 C 6.0000 0 12.011 33.125006 2.210205 6.601087 |
|
16 C 6.0000 0 12.011 33.191646 1.458222 9.100313 |
|
17 C 6.0000 0 12.011 31.054119 0.501436 10.263136 |
|
18 C 6.0000 0 12.011 31.280295 -0.212738 13.000977 |
|
19 C 6.0000 0 12.011 28.968013 -1.485781 14.183548 |
|
20 C 6.0000 0 12.011 26.808393 -2.052372 12.427875 |
|
21 C 6.0000 0 12.011 24.892704 -3.526951 13.327244 |
|
22 C 6.0000 0 12.011 22.668389 -3.988816 11.925973 |
|
23 C 6.0000 0 12.011 20.672760 -5.363283 12.953563 |
|
24 C 6.0000 0 12.011 18.374367 -5.594297 11.686606 |
|
25 C 6.0000 0 12.011 16.213429 -6.696171 12.818866 |
|
26 C 6.0000 0 12.011 13.885219 -6.507947 11.724859 |
|
27 C 6.0000 0 12.011 13.608633 -5.322956 9.357804 |
|
28 C 6.0000 0 12.011 15.758043 -4.544117 8.079823 |
|
29 C 6.0000 0 12.011 18.145155 -4.538324 9.221529 |
|
30 C 6.0000 0 12.011 20.218671 -3.255156 8.087886 |
|
31 C 6.0000 0 12.011 19.948118 -2.135663 5.638927 |
|
32 C 6.0000 0 12.011 17.689397 -2.425513 4.333282 |
|
33 C 6.0000 0 12.011 15.351194 -3.399392 5.528915 |
|
34 C 6.0000 0 12.011 22.042328 -0.595544 4.659402 |
|
35 C 6.0000 0 12.011 21.958323 0.430204 2.182474 |
|
36 C 6.0000 0 12.011 24.299626 -0.372665 6.017165 |
|
37 C 6.0000 0 12.011 26.389703 0.924814 4.927331 |
|
38 C 6.0000 0 12.011 28.702306 1.165830 6.366804 |
|
39 C 6.0000 0 12.011 28.806176 0.277537 8.885571 |
|
40 C 6.0000 0 12.011 26.669415 -1.040573 9.951498 |
|
41 C 6.0000 0 12.011 24.506409 -1.459790 8.491181 |
|
42 C 6.0000 0 12.011 22.456335 -2.898923 9.473441 |
|
43 H 1.0000 0 1.008 9.495262 -5.537555 9.010100 |
|
44 H 1.0000 0 1.008 9.214289 -1.847635 6.150784 |
|
45 H 1.0000 0 1.008 14.042697 -0.140301 7.576251 |
|
46 H 1.0000 0 1.008 11.831485 1.934113 3.957463 |
|
47 H 1.0000 0 1.008 12.713130 -0.631333 1.998819 |
|
48 H 1.0000 0 1.008 16.552059 2.456467 5.003670 |
|
49 H 1.0000 0 1.008 15.827543 3.099115 1.784983 |
|
50 H 1.0000 0 1.008 18.676473 -2.588011 -2.375994 |
|
51 H 1.0000 0 1.008 21.622717 -3.495375 -1.040156 |
|
52 H 1.0000 0 1.008 21.976759 -0.483223 -4.988714 |
|
53 H 1.0000 0 1.008 20.439869 1.780104 -3.080842 |
|
54 H 1.0000 0 1.008 25.514414 -0.735992 -2.157076 |
|
55 H 1.0000 0 1.008 25.034648 2.471929 -2.911894 |
|
56 H 1.0000 0 1.008 27.828117 5.136781 1.276063 |
|
57 H 1.0000 0 1.008 28.629989 2.642684 -0.761835 |
|
58 H 1.0000 0 1.008 32.181127 1.558184 1.498739 |
|
59 H 1.0000 0 1.008 31.962536 4.736212 2.413860 |
|
60 H 1.0000 0 1.008 34.822663 2.902841 5.700176 |
|
61 H 1.0000 0 1.008 34.933282 1.596919 10.158927 |
|
62 H 1.0000 0 1.008 31.706637 1.522598 14.043886 |
|
63 H 1.0000 0 1.008 32.935290 -1.433827 13.207512 |
|
64 H 1.0000 0 1.008 29.535047 -3.253322 15.090163 |
|
65 H 1.0000 0 1.008 28.219185 -0.275829 15.685860 |
|
66 H 1.0000 0 1.008 25.023845 -4.320823 15.206480 |
|
67 H 1.0000 0 1.008 20.866299 -6.144665 14.830946 |
|
68 H 1.0000 0 1.008 16.428061 -7.587036 14.644053 |
|
69 H 1.0000 0 1.008 12.228136 -7.226755 12.678759 |
|
70 H 1.0000 0 1.008 14.464707 -4.800224 4.271256 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
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* started run on 2022/08/04 at 09:41:26.475 |
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|
|
------------------------------------------------- |
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| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
|
number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
|
first test random number : 0.40422865470803 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
|
* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
|
q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
|
|
|
................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.2814315 -0.108281E+03 0.563E-01 0.05 0.0 T |
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2 -108.1264735 0.154958E+00 0.160E+00 0.63 1.0 T |
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3 -108.2929054 -0.166432E+00 0.276E-01 0.02 1.0 T |
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4 -108.2783510 0.145544E-01 0.551E-01 0.06 1.0 T |
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5 -108.2953243 -0.169732E-01 0.195E-01 0.02 1.0 T |
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6 -108.2955645 -0.240212E-03 0.180E-01 0.02 1.0 T |
|
7 -108.2974790 -0.191451E-02 0.263E-02 0.01 1.0 T |
|
8 -108.2973493 0.129686E-03 0.572E-02 0.01 1.0 T |
|
9 -108.2975051 -0.155820E-03 0.254E-02 0.01 1.0 T |
|
10 -108.2975376 -0.324757E-04 0.115E-02 0.01 1.0 T |
|
11 -108.2975452 -0.759540E-05 0.269E-03 0.01 4.4 T |
|
12 -108.2975456 -0.409249E-06 0.770E-04 0.01 15.4 T |
|
13 -108.2975456 -0.353508E-07 0.565E-05 0.01 209.9 T |
|
|
|
*** convergence criteria satisfied after 13 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6529378 -17.7673 |
|
... ... ... ... |
|
94 2.0000 -0.3836168 -10.4387 |
|
95 2.0000 -0.3796193 -10.3300 |
|
96 2.0000 -0.3713437 -10.1048 |
|
97 2.0000 -0.3639115 -9.9025 |
|
98 2.0000 -0.3610626 -9.8250 |
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99 2.0000 -0.3339754 -9.0879 |
|
100 1.0913 -0.3024276 -8.2295 (HOMO) |
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101 0.9087 -0.3020797 -8.2200 (LUMO) |
|
102 -0.2705480 -7.3620 |
|
103 -0.2440959 -6.6422 |
|
104 -0.2342315 -6.3738 |
|
105 -0.2291019 -6.2342 |
|
... ... ... |
|
200 0.7506568 20.4264 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0003479 Eh 0.0095 eV |
|
Fermi-level -0.3022536 Eh -8.2247 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.180 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.642%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.260%) |
|
classical contributions ... 0 min, 0.001 sec ( 0.280%) |
|
integral evaluation ... 0 min, 0.023 sec ( 12.509%) |
|
iterations ... 0 min, 0.081 sec ( 44.773%) |
|
molecular gradient ... 0 min, 0.072 sec ( 40.120%) |
|
printout ... 0 min, 0.001 sec ( 0.405%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.396264528173 Eh :: |
|
:: gradient norm 0.079433827462 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.009466836341 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.297545628858 Eh :: |
|
:: -> isotropic ES 0.005963100938 Eh :: |
|
:: -> anisotropic ES 0.012160784859 Eh :: |
|
:: -> anisotropic XC 0.047593154765 Eh :: |
|
:: -> dispersion -0.113680889207 Eh :: |
|
:: repulsion energy 1.900807466680 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.396264528173 Eh | |
|
| GRADIENT NORM 0.079433827462 Eh/α | |
|
| HOMO-LUMO GAP 0.009466836341 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:26.694 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.219 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.219 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.181 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.396264528170 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new redundants).... done |
|
Calculating the B-matrix .... done |
|
Calculating the G,G- and P matrices .... done |
|
Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
|
Number of atoms .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.396264528 Eh |
|
Current gradient norm .... 0.079433827 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.642854515 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.020334038 -0.001551318 0.007856331 0.009723835 0.012009813 |
|
Length of the computed step .... 1.191542223 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.020334 |
|
iter: 1 x= -0.026760 g= 206.931845 f(x)= 1.329773 |
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iter: 2 x= -0.035551 g= 64.995536 f(x)= 0.571361 |
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iter: 3 x= -0.046149 g= 22.033373 f(x)= 0.233505 |
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iter: 4 x= -0.055913 g= 8.707007 f(x)= 0.085014 |
|
iter: 5 x= -0.061091 g= 4.519901 f(x)= 0.023406 |
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iter: 6 x= -0.062044 g= 3.359999 f(x)= 0.003201 |
|
iter: 7 x= -0.062069 g= 3.191430 f(x)= 0.000081 |
|
iter: 8 x= -0.062069 g= 3.187084 f(x)= 0.000000 |
|
iter: 9 x= -0.062069 g= 3.187081 f(x)= 0.000000 |
|
The output lambda is .... -0.062069 (9 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0518078755 RMS(Int)= 0.2741854501 |
|
Iter 1: RMS(Cart)= 0.0013613074 RMS(Int)= 0.0004940133 |
|
Iter 2: RMS(Cart)= 0.0000605883 RMS(Int)= 0.0000225159 |
|
Iter 3: RMS(Cart)= 0.0000037854 RMS(Int)= 0.0000016978 |
|
Iter 4: RMS(Cart)= 0.0000002152 RMS(Int)= 0.0000001001 |
|
Iter 5: RMS(Cart)= 0.0000000143 RMS(Int)= 0.0000000070 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0044464219 0.0000050000 NO |
|
RMS gradient 0.0025092418 0.0001000000 NO |
|
MAX gradient 0.0171703388 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0791228311 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0237 Max(Angles) 1.54 |
|
Max(Dihed) 4.53 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3364 0.000756 -0.0030 1.3334 |
|
2. B(C 2,C 1) 1.5080 0.001322 -0.0027 1.5053 |
|
3. B(C 3,C 2) 1.5249 0.000079 -0.0037 1.5212 |
|
4. B(C 4,C 3) 1.5385 0.002729 -0.0057 1.5329 |
|
5. B(C 5,C 4) 1.5142 0.002037 0.0008 1.5150 |
|
6. B(C 6,C 5) 1.4138 -0.015908 0.0237 1.4375 |
|
7. B(C 7,C 6) 1.4979 -0.000780 -0.0129 1.4850 |
|
8. B(C 8,C 7) 1.5418 0.000479 -0.0031 1.5387 |
|
9. B(C 9,C 8) 1.5277 0.001160 -0.0005 1.5273 |
|
10. B(C 10,C 9) 1.5119 -0.000893 -0.0064 1.5056 |
|
11. B(C 11,C 10) 1.3994 0.004961 0.0054 1.4048 |
|
12. B(C 12,C 11) 1.5030 0.000316 0.0022 1.5052 |
|
13. B(C 13,C 12) 1.5262 -0.000162 0.0003 1.5265 |
|
14. B(C 14,C 13) 1.5009 -0.000105 -0.0006 1.5003 |
|
15. B(C 15,C 14) 1.3833 0.001480 0.0014 1.3846 |
|
16. B(C 16,C 15) 1.3816 -0.002297 -0.0016 1.3799 |
|
17. B(C 17,C 16) 1.3836 0.001777 0.0011 1.3848 |
|
18. B(C 18,C 17) 1.5021 -0.000331 -0.0002 1.5019 |
|
19. B(C 19,C 18) 1.5306 -0.000332 -0.0003 1.5303 |
|
20. B(C 20,C 19) 1.5030 -0.000061 -0.0004 1.5027 |
|
21. B(C 21,C 20) 1.3649 -0.000004 0.0000 1.3649 |
|
22. B(C 22,C 21) 1.4125 -0.001265 -0.0036 1.4088 |
|
23. B(C 23,C 22) 1.3928 0.001213 -0.0004 1.3924 |
|
24. B(C 24,C 23) 1.3942 -0.001144 -0.0031 1.3911 |
|
25. B(C 25,C 24) 1.4166 0.000733 -0.0023 1.4142 |
|
26. B(C 26,C 25) 1.3649 0.000230 -0.0022 1.3627 |
|
27. B(C 27,C 26) 1.4084 0.000400 -0.0016 1.4068 |
|
28. B(C 27,C 0) 1.4577 -0.000062 -0.0027 1.4550 |
|
29. B(C 28,C 27) 1.3860 -0.002131 0.0038 1.3898 |
|
30. B(C 29,C 28) 1.4003 -0.000380 -0.0056 1.3947 |
|
31. B(C 29,C 24) 1.4243 -0.000805 0.0009 1.4252 |
|
32. B(C 30,C 29) 1.4230 -0.000199 0.0039 1.4269 |
|
33. B(C 31,C 30) 1.4321 0.003272 -0.0064 1.4257 |
|
34. B(C 32,C 31) 1.3891 -0.012128 0.0047 1.3938 |
|
35. B(C 32,C 5) 1.4346 0.004686 -0.0070 1.4277 |
|
36. B(C 33,C 32) 1.4822 -0.005469 0.0083 1.4905 |
|
37. B(C 33,C 28) 1.4952 -0.002488 0.0024 1.4976 |
|
38. B(C 33,C 2) 1.5428 -0.001322 -0.0054 1.5374 |
|
39. B(C 34,C 31) 1.4700 0.017170 0.0032 1.4732 |
|
40. B(C 35,C 34) 1.4194 -0.007496 -0.0010 1.4184 |
|
41. B(C 35,C 10) 1.3878 -0.009858 -0.0039 1.3839 |
|
42. B(C 35,C 6) 1.4468 0.004580 -0.0072 1.4395 |
|
43. B(C 36,C 34) 1.3989 -0.003240 -0.0027 1.3962 |
|
44. B(C 37,C 36) 1.4238 0.004340 0.0049 1.4288 |
|
45. B(C 37,C 11) 1.3972 -0.006035 -0.0059 1.3913 |
|
46. B(C 38,C 37) 1.4471 0.002738 0.0024 1.4495 |
|
47. B(C 38,C 14) 1.3994 -0.001732 -0.0022 1.3972 |
|
48. B(C 39,C 38) 1.4144 -0.001967 -0.0017 1.4128 |
|
49. B(C 39,C 17) 1.4002 -0.001310 -0.0016 1.3986 |
|
50. B(C 40,C 39) 1.4433 0.004431 0.0021 1.4454 |
|
51. B(C 40,C 20) 1.4175 -0.000102 -0.0035 1.4140 |
|
52. B(C 41,C 40) 1.3988 -0.001219 0.0023 1.4011 |
|
53. B(C 41,C 36) 1.4342 0.002346 -0.0002 1.4340 |
|
54. B(C 42,C 41) 1.4237 0.003713 -0.0030 1.4207 |
|
55. B(C 42,C 30) 1.4054 -0.000594 0.0041 1.4095 |
|
56. B(C 42,C 22) 1.4246 0.000051 -0.0006 1.4241 |
|
57. B(H 43,C 0) 1.0804 -0.000060 0.0000 1.0804 |
|
58. B(H 44,C 1) 1.0794 -0.000092 -0.0002 1.0791 |
|
59. B(H 45,C 2) 1.1029 0.000292 0.0003 1.1032 |
|
60. B(H 46,C 3) 1.0922 -0.000691 -0.0007 1.0915 |
|
61. B(H 47,C 3) 1.0930 0.000424 0.0006 1.0936 |
|
62. B(H 48,C 4) 1.0959 0.002181 0.0027 1.0987 |
|
63. B(H 49,C 4) 1.0901 -0.001083 -0.0000 1.0901 |
|
64. B(H 50,C 7) 1.0910 -0.000629 -0.0008 1.0902 |
|
65. B(H 51,C 7) 1.0930 0.001729 0.0024 1.0954 |
|
66. B(H 52,C 8) 1.0919 -0.000653 -0.0012 1.0907 |
|
67. B(H 53,C 8) 1.0936 0.000333 0.0008 1.0944 |
|
68. B(H 54,C 9) 1.0989 0.000109 -0.0006 1.0984 |
|
69. B(H 55,C 9) 1.0904 -0.000224 -0.0007 1.0896 |
|
70. B(H 56,C 12) 1.0968 0.000028 -0.0002 1.0966 |
|
71. B(H 57,C 12) 1.0898 -0.000358 -0.0007 1.0891 |
|
72. B(H 58,C 13) 1.0957 0.000079 0.0004 1.0961 |
|
73. B(H 59,C 13) 1.0936 -0.000045 -0.0004 1.0932 |
|
74. B(H 60,C 15) 1.0811 0.000008 -0.0003 1.0808 |
|
75. B(H 61,C 16) 1.0810 -0.000003 -0.0001 1.0809 |
|
76. B(H 62,C 18) 1.0949 0.000017 -0.0002 1.0947 |
|
77. B(H 63,C 18) 1.0938 0.000024 0.0001 1.0940 |
|
78. B(H 64,C 19) 1.0932 0.000013 -0.0000 1.0932 |
|
79. B(H 65,C 19) 1.0950 0.000007 0.0000 1.0950 |
|
80. B(H 66,C 21) 1.0818 -0.000072 -0.0003 1.0815 |
|
81. B(H 67,C 23) 1.0809 -0.000075 -0.0004 1.0806 |
|
82. B(H 68,C 25) 1.0807 -0.000067 -0.0001 1.0807 |
|
83. B(H 69,C 26) 1.0809 -0.000022 0.0001 1.0810 |
|
84. B(H 70,C 33) 1.1011 0.000372 0.0013 1.1024 |
|
85. A(C 1,C 0,C 27) 119.91 -0.000996 0.13 120.04 |
|
86. A(C 27,C 0,H 43) 118.28 0.000499 -0.06 118.22 |
|
87. A(C 1,C 0,H 43) 121.53 0.000372 -0.04 121.48 |
|
88. A(C 0,C 1,C 2) 119.12 0.000571 -0.06 119.06 |
|
89. A(C 0,C 1,H 44) 122.07 -0.000372 0.05 122.12 |
|
90. A(C 2,C 1,H 44) 118.61 -0.000302 -0.05 118.56 |
|
91. A(C 33,C 2,H 45) 107.64 0.001245 -0.65 106.99 |
|
92. A(C 3,C 2,C 33) 110.96 0.000650 0.26 111.21 |
|
93. A(C 1,C 2,H 45) 107.39 0.000249 0.39 107.77 |
|
94. A(C 1,C 2,C 33) 105.22 -0.002314 0.39 105.61 |
|
95. A(C 1,C 2,C 3) 117.57 0.003119 -0.42 117.16 |
|
96. A(C 3,C 2,H 45) 107.64 -0.002939 0.04 107.68 |
|
97. A(C 2,C 3,C 4) 108.45 0.001559 0.08 108.53 |
|
98. A(C 4,C 3,H 46) 110.91 -0.001950 0.26 111.16 |
|
99. A(C 2,C 3,H 47) 109.47 0.000180 0.14 109.62 |
|
100. A(C 4,C 3,H 47) 109.06 0.000571 -0.30 108.76 |
|
101. A(C 2,C 3,H 46) 110.68 -0.000747 -0.24 110.44 |
|
102. A(H 46,C 3,H 47) 108.24 0.000411 0.09 108.33 |
|
103. A(C 3,C 4,H 48) 108.99 -0.000492 0.35 109.34 |
|
104. A(C 3,C 4,H 49) 111.68 0.001597 -0.54 111.13 |
|
105. A(C 5,C 4,H 48) 111.70 0.006179 0.83 112.53 |
|
106. A(C 3,C 4,C 5) 105.04 -0.005113 -0.30 104.74 |
|
107. A(H 48,C 4,H 49) 108.91 -0.000562 0.56 109.47 |
|
108. A(C 5,C 4,H 49) 110.50 -0.001575 -1.54 108.96 |
|
109. A(C 4,C 5,C 6) 125.48 -0.002149 -0.47 125.01 |
|
110. A(C 4,C 5,C 32) 110.43 -0.005065 1.49 111.92 |
|
111. A(C 6,C 5,C 32) 114.73 0.006707 -0.82 113.90 |
|
112. A(C 7,C 6,C 35) 110.66 -0.002495 0.12 110.78 |
|
113. A(C 5,C 6,C 35) 114.38 0.004143 0.41 114.79 |
|
114. A(C 5,C 6,C 7) 127.64 -0.002865 -0.56 127.07 |
|
115. A(C 6,C 7,H 51) 114.77 0.005183 0.42 115.20 |
|
116. A(C 8,C 7,H 50) 110.40 0.001490 -0.46 109.94 |
|
117. A(C 6,C 7,H 50) 111.13 -0.000504 -0.23 110.90 |
|
118. A(C 6,C 7,C 8) 99.71 -0.005826 -0.52 99.19 |
|
119. A(H 50,C 7,H 51) 108.99 -0.001308 0.17 109.16 |
|
120. A(C 8,C 7,H 51) 111.58 0.000771 0.34 111.92 |
|
121. A(C 7,C 8,C 9) 110.84 0.001682 0.39 111.23 |
|
122. A(C 9,C 8,H 52) 109.30 -0.000612 -0.02 109.28 |
|
123. A(C 7,C 8,H 52) 112.24 -0.001690 -0.46 111.78 |
|
124. A(C 9,C 8,H 53) 109.61 -0.000032 -0.04 109.57 |
|
125. A(H 52,C 8,H 53) 107.73 0.000368 0.04 107.76 |
|
126. A(C 7,C 8,H 53) 107.02 0.000292 0.09 107.11 |
|
127. A(C 8,C 9,H 55) 110.14 0.001862 0.13 110.26 |
|
128. A(C 10,C 9,H 55) 114.88 -0.000005 -0.03 114.85 |
|
129. A(C 8,C 9,C 10) 113.49 -0.000045 -0.49 113.00 |
|
130. A(C 10,C 9,H 54) 103.31 0.000161 0.40 103.71 |
|
131. A(C 8,C 9,H 54) 107.10 -0.002296 -0.21 106.89 |
|
132. A(H 54,C 9,H 55) 107.21 -0.000055 0.19 107.40 |
|
133. A(C 11,C 10,C 35) 118.53 0.000551 0.15 118.68 |
|
134. A(C 9,C 10,C 35) 117.40 -0.003923 -0.65 116.75 |
|
135. A(C 9,C 10,C 11) 122.64 0.003053 0.38 123.03 |
|
136. A(C 10,C 11,C 37) 119.86 -0.003518 -0.48 119.38 |
|
137. A(C 12,C 11,C 37) 121.33 0.000828 -0.26 121.07 |
|
138. A(C 10,C 11,C 12) 118.67 0.002702 0.24 118.91 |
|
139. A(H 56,C 12,H 57) 106.88 0.000077 0.22 107.10 |
|
140. A(C 13,C 12,H 57) 108.91 -0.000229 -0.23 108.68 |
|
141. A(C 11,C 12,C 13) 115.82 -0.000026 -0.02 115.79 |
|
142. A(C 11,C 12,H 57) 110.02 0.000516 0.18 110.19 |
|
143. A(C 13,C 12,H 56) 108.95 0.000039 -0.12 108.83 |
|
144. A(C 11,C 12,H 56) 105.88 -0.000373 0.01 105.89 |
|
145. A(C 12,C 13,C 14) 115.09 -0.000447 -0.00 115.09 |
|
146. A(H 58,C 13,H 59) 106.48 -0.000083 -0.00 106.47 |
|
147. A(C 12,C 13,H 59) 108.78 0.000016 -0.04 108.74 |
|
148. A(C 14,C 13,H 59) 108.34 0.000111 0.21 108.55 |
|
149. A(C 14,C 13,H 58) 107.67 0.000123 -0.18 107.49 |
|
150. A(C 12,C 13,H 58) 110.13 0.000300 0.02 110.16 |
|
151. A(C 13,C 14,C 15) 117.48 -0.000191 0.12 117.60 |
|
152. A(C 15,C 14,C 38) 119.84 0.000264 0.01 119.85 |
|
153. A(C 13,C 14,C 38) 122.62 -0.000068 -0.14 122.48 |
|
154. A(C 14,C 15,C 16) 120.72 -0.000556 -0.06 120.66 |
|
155. A(C 16,C 15,H 60) 119.91 0.000272 0.04 119.95 |
|
156. A(C 14,C 15,H 60) 119.37 0.000283 0.01 119.38 |
|
157. A(C 15,C 16,H 61) 119.89 0.000178 0.05 119.94 |
|
158. A(C 17,C 16,H 61) 119.43 0.000212 -0.04 119.39 |
|
159. A(C 15,C 16,C 17) 120.68 -0.000389 -0.01 120.67 |
|
160. A(C 18,C 17,C 39) 123.27 0.000398 0.06 123.33 |
|
161. A(C 16,C 17,C 39) 119.60 0.000363 -0.02 119.58 |
|
162. A(C 16,C 17,C 18) 117.12 -0.000765 -0.04 117.08 |
|
163. A(C 19,C 18,H 62) 109.14 0.000003 0.08 109.21 |
|
164. A(C 19,C 18,H 63) 109.83 -0.000016 -0.09 109.74 |
|
165. A(H 62,C 18,H 63) 106.27 0.000015 -0.00 106.27 |
|
166. A(C 17,C 18,H 63) 107.99 0.000004 -0.11 107.88 |
|
167. A(C 17,C 18,H 62) 106.95 -0.000113 0.11 107.06 |
|
168. A(C 17,C 18,C 19) 116.19 0.000099 0.01 116.20 |
|
169. A(C 20,C 19,H 65) 106.87 -0.000110 0.11 106.99 |
|
170. A(C 20,C 19,H 64) 108.02 -0.000115 -0.05 107.97 |
|
171. A(C 18,C 19,C 20) 116.29 0.000346 -0.09 116.20 |
|
172. A(C 18,C 19,H 64) 109.67 -0.000140 -0.07 109.60 |
|
173. A(H 64,C 19,H 65) 106.32 0.000054 -0.02 106.30 |
|
174. A(C 18,C 19,H 65) 109.20 -0.000054 0.12 109.31 |
|
175. A(C 19,C 20,C 21) 117.60 -0.001102 -0.13 117.47 |
|
176. A(C 21,C 20,C 40) 119.98 0.000643 -0.00 119.98 |
|
177. A(C 19,C 20,C 40) 122.38 0.000458 0.13 122.51 |
|
178. A(C 20,C 21,C 22) 122.33 0.000212 -0.03 122.30 |
|
179. A(C 22,C 21,H 66) 117.96 -0.000142 0.03 118.00 |
|
180. A(C 20,C 21,H 66) 119.66 -0.000080 0.00 119.66 |
|
181. A(C 21,C 22,C 23) 121.15 -0.000844 -0.29 120.86 |
|
182. A(C 23,C 22,C 42) 120.49 0.000921 0.17 120.66 |
|
183. A(C 21,C 22,C 42) 118.28 -0.000093 0.12 118.41 |
|
184. A(C 22,C 23,C 24) 121.30 0.000027 -0.14 121.15 |
|
185. A(C 24,C 23,H 67) 119.41 -0.000021 0.08 119.49 |
|
186. A(C 22,C 23,H 67) 119.13 -0.000041 0.04 119.16 |
|
187. A(C 23,C 24,C 29) 118.71 -0.000973 0.25 118.95 |
|
188. A(C 23,C 24,C 25) 122.47 0.001146 -0.44 122.03 |
|
189. A(C 25,C 24,C 29) 118.69 -0.000195 0.18 118.88 |
|
190. A(C 24,C 25,C 26) 121.28 -0.000078 -0.17 121.11 |
|
191. A(C 26,C 25,H 68) 120.38 -0.000011 0.09 120.47 |
|
192. A(C 24,C 25,H 68) 118.21 0.000054 0.08 118.29 |
|
193. A(C 25,C 26,C 27) 120.23 -0.000292 0.03 120.27 |
|
194. A(C 27,C 26,H 69) 119.19 0.000156 0.09 119.28 |
|
195. A(C 25,C 26,H 69) 120.56 0.000132 -0.12 120.45 |
|
196. A(C 26,C 27,C 28) 118.76 -0.000391 0.11 118.86 |
|
197. A(C 0,C 27,C 28) 117.73 -0.001542 0.03 117.76 |
|
198. A(C 0,C 27,C 26) 123.04 0.001843 -0.12 122.91 |
|
199. A(C 29,C 28,C 33) 121.24 -0.003015 0.22 121.45 |
|
200. A(C 27,C 28,C 33) 116.29 0.001704 -0.02 116.27 |
|
201. A(C 27,C 28,C 29) 122.04 0.001207 -0.24 121.80 |
|
202. A(C 28,C 29,C 30) 120.98 -0.000750 -0.05 120.93 |
|
203. A(C 24,C 29,C 30) 120.51 0.001085 -0.05 120.45 |
|
204. A(C 24,C 29,C 28) 118.11 -0.000415 0.06 118.17 |
|
205. A(C 31,C 30,C 42) 120.06 -0.000995 -0.04 120.01 |
|
206. A(C 29,C 30,C 42) 119.59 0.000547 -0.33 119.26 |
|
207. A(C 29,C 30,C 31) 120.12 0.000498 0.33 120.45 |
|
208. A(C 32,C 31,C 34) 122.31 0.004113 -0.15 122.16 |
|
209. A(C 30,C 31,C 34) 118.23 -0.001384 -0.14 118.10 |
|
210. A(C 30,C 31,C 32) 119.37 -0.002672 -0.10 119.27 |
|
211. A(C 31,C 32,C 33) 122.98 0.003636 -0.08 122.90 |
|
212. A(C 5,C 32,C 33) 119.84 0.006732 -0.95 118.89 |
|
213. A(C 5,C 32,C 31) 109.47 -0.011542 0.62 110.09 |
|
214. A(C 28,C 33,C 32) 113.96 0.001823 -0.25 113.70 |
|
215. A(C 2,C 33,C 32) 111.68 -0.003468 0.10 111.78 |
|
216. A(C 2,C 33,C 28) 105.02 -0.000988 0.01 105.04 |
|
217. A(C 32,C 33,H 70) 109.37 -0.000497 -0.18 109.20 |
|
218. A(C 28,C 33,H 70) 109.53 0.000916 -0.16 109.37 |
|
219. A(C 2,C 33,H 70) 106.99 0.002313 0.59 107.58 |
|
220. A(C 35,C 34,C 36) 117.96 -0.002424 -0.13 117.82 |
|
221. A(C 31,C 34,C 36) 120.62 -0.000679 0.13 120.75 |
|
222. A(C 31,C 34,C 35) 120.93 0.003151 0.04 120.97 |
|
223. A(C 10,C 35,C 34) 121.18 0.004264 -0.06 121.12 |
|
224. A(C 6,C 35,C 34) 111.66 -0.010958 0.09 111.75 |
|
225. A(C 6,C 35,C 10) 122.70 0.005649 0.26 122.96 |
|
226. A(C 37,C 36,C 41) 120.26 -0.000186 -0.08 120.18 |
|
227. A(C 34,C 36,C 41) 120.01 -0.000276 -0.10 119.91 |
|
228. A(C 34,C 36,C 37) 119.73 0.000466 0.17 119.90 |
|
229. A(C 36,C 37,C 38) 119.09 0.000011 -0.04 119.05 |
|
230. A(C 11,C 37,C 38) 120.42 0.000007 0.27 120.69 |
|
231. A(C 11,C 37,C 36) 120.01 -0.000069 -0.20 119.81 |
|
232. A(C 37,C 38,C 39) 119.97 -0.000427 0.04 120.01 |
|
233. A(C 14,C 38,C 39) 119.31 0.000566 0.04 119.35 |
|
234. A(C 14,C 38,C 37) 120.56 -0.000157 -0.06 120.50 |
|
235. A(C 38,C 39,C 40) 119.90 0.000298 0.05 119.94 |
|
236. A(C 17,C 39,C 40) 120.20 -0.000030 -0.09 120.11 |
|
237. A(C 17,C 39,C 38) 119.70 -0.000263 0.05 119.75 |
|
238. A(C 39,C 40,C 41) 120.12 0.001269 0.00 120.12 |
|
239. A(C 20,C 40,C 41) 119.56 0.000045 -0.01 119.55 |
|
240. A(C 20,C 40,C 39) 120.21 -0.001318 0.01 120.22 |
|
241. A(C 40,C 41,C 42) 120.44 -0.000727 -0.04 120.40 |
|
242. A(C 36,C 41,C 42) 119.32 0.001672 -0.03 119.29 |
|
243. A(C 36,C 41,C 40) 120.21 -0.000958 0.03 120.24 |
|
244. A(C 30,C 42,C 41) 121.55 0.001675 0.07 121.62 |
|
245. A(C 22,C 42,C 41) 119.28 -0.000096 -0.06 119.22 |
|
246. A(C 22,C 42,C 30) 119.16 -0.001581 0.02 119.18 |
|
247. D(C 2,C 1,C 0,C 27) 3.35 0.000503 -0.41 2.94 |
|
248. D(H 44,C 1,C 0,C 27) -171.43 0.001861 -0.83 -172.26 |
|
249. D(H 44,C 1,C 0,H 43) 2.41 0.000511 -0.60 1.82 |
|
250. D(C 2,C 1,C 0,H 43) 177.19 -0.000847 -0.18 177.01 |
|
251. D(C 3,C 2,C 1,H 44) -20.91 0.000860 1.14 -19.77 |
|
252. D(C 33,C 2,C 1,C 0) 40.06 0.001079 0.41 40.48 |
|
253. D(C 33,C 2,C 1,H 44) -144.98 -0.000237 0.81 -144.17 |
|
254. D(H 45,C 2,C 1,H 44) 100.55 -0.000680 1.18 101.73 |
|
255. D(H 45,C 2,C 1,C 0) -74.41 0.000636 0.78 -73.63 |
|
256. D(C 3,C 2,C 1,C 0) 164.14 0.002177 0.74 164.87 |
|
257. D(H 46,C 3,C 2,C 33) 178.62 -0.000432 -0.79 177.82 |
|
258. D(C 4,C 3,C 2,C 33) -59.50 -0.002301 -0.59 -60.09 |
|
259. D(C 4,C 3,C 2,C 1) 179.35 -0.002076 -0.98 178.37 |
|
260. D(H 47,C 3,C 2,C 33) 59.38 -0.000591 -0.82 58.56 |
|
261. D(H 46,C 3,C 2,C 1) 57.47 -0.000206 -1.19 56.29 |
|
262. D(H 47,C 3,C 2,H 45) 176.92 -0.000481 -1.47 175.45 |
|
263. D(C 4,C 3,C 2,H 45) 58.03 -0.002191 -1.24 56.79 |
|
264. D(H 47,C 3,C 2,C 1) -61.76 -0.000366 -1.22 -62.98 |
|
265. D(H 46,C 3,C 2,H 45) -63.85 -0.000321 -1.44 -65.29 |
|
266. D(H 48,C 4,C 3,C 2) -51.43 0.000770 -1.99 -53.43 |
|
267. D(C 5,C 4,C 3,C 2) 68.40 0.004952 -0.84 67.56 |
|
268. D(H 48,C 4,C 3,H 47) -170.58 -0.000683 -2.01 -172.59 |
|
269. D(H 49,C 4,C 3,C 2) -171.80 0.000787 -2.62 -174.42 |
|
270. D(H 49,C 4,C 3,H 46) -50.06 -0.000344 -2.68 -52.75 |
|
271. D(H 49,C 4,C 3,H 47) 69.05 -0.000665 -2.64 66.41 |
|
272. D(C 5,C 4,C 3,H 46) -169.87 0.003820 -0.90 -170.77 |
|
273. D(C 5,C 4,C 3,H 47) -50.75 0.003499 -0.86 -51.61 |
|
274. D(H 48,C 4,C 3,H 46) 70.31 -0.000362 -2.06 68.25 |
|
275. D(C 6,C 5,C 4,H 48) -88.66 -0.003144 1.65 -87.01 |
|
276. D(C 6,C 5,C 4,H 49) 32.75 -0.000745 1.67 34.42 |
|
277. D(C 6,C 5,C 4,C 3) 153.33 -0.002711 0.73 154.06 |
|
278. D(C 32,C 5,C 4,H 48) 55.79 -0.001785 1.86 57.65 |
|
279. D(C 32,C 5,C 4,H 49) 177.20 0.000615 1.88 179.08 |
|
280. D(C 32,C 5,C 4,C 3) -62.22 -0.001351 0.94 -61.28 |
|
281. D(C 35,C 6,C 5,C 4) 80.35 -0.013383 1.55 81.89 |
|
282. D(C 35,C 6,C 5,C 32) -62.79 -0.011080 0.43 -62.36 |
|
283. D(C 7,C 6,C 5,C 4) -132.66 -0.016357 4.53 -128.13 |
|
284. D(C 7,C 6,C 5,C 32) 84.20 -0.014054 3.42 87.61 |
|
285. D(H 51,C 7,C 6,C 35) 52.24 -0.001031 0.34 52.59 |
|
286. D(H 50,C 7,C 6,C 5) 28.50 0.001940 -2.31 26.19 |
|
287. D(C 8,C 7,C 6,C 35) -67.09 -0.000666 0.08 -67.01 |
|
288. D(C 8,C 7,C 6,C 5) 144.94 0.000434 -2.97 141.97 |
|
289. D(H 51,C 7,C 6,C 5) -95.73 0.000069 -2.70 -98.43 |
|
290. D(H 50,C 7,C 6,C 35) 176.48 0.000840 0.74 177.21 |
|
291. D(H 53,C 8,C 7,H 51) -171.00 -0.001129 -0.19 -171.19 |
|
292. D(H 53,C 8,C 7,H 50) 67.64 -0.001017 -0.30 67.33 |
|
293. D(H 52,C 8,C 7,H 51) 71.01 -0.000807 -0.04 70.97 |
|
294. D(H 52,C 8,C 7,C 6) -167.33 0.002246 0.32 -167.02 |
|
295. D(H 52,C 8,C 7,H 50) -50.35 -0.000696 -0.16 -50.50 |
|
296. D(C 9,C 8,C 7,H 51) -51.52 -0.000036 0.05 -51.47 |
|
297. D(H 53,C 8,C 7,C 6) -49.35 0.001924 0.17 -49.18 |
|
298. D(C 9,C 8,C 7,H 50) -172.88 0.000076 -0.06 -172.95 |
|
299. D(C 9,C 8,C 7,C 6) 70.13 0.003017 0.41 70.54 |
|
300. D(H 55,C 9,C 8,H 53) -55.04 -0.002203 1.29 -53.75 |
|
301. D(H 55,C 9,C 8,C 7) -172.95 -0.003560 0.95 -172.00 |
|
302. D(H 55,C 9,C 8,H 52) 62.82 -0.002135 1.30 64.12 |
|
303. D(H 54,C 9,C 8,H 52) -53.45 -0.001758 1.17 -52.28 |
|
304. D(H 54,C 9,C 8,H 53) -171.30 -0.001826 1.15 -170.15 |
|
305. D(C 10,C 9,C 8,H 53) 75.35 -0.000606 0.97 76.32 |
|
306. D(H 54,C 9,C 8,C 7) 70.78 -0.003183 0.81 71.60 |
|
307. D(C 10,C 9,C 8,H 52) -166.80 -0.000538 0.99 -165.81 |
|
308. D(C 10,C 9,C 8,C 7) -42.57 -0.001963 0.64 -41.93 |
|
309. D(C 11,C 10,C 9,C 8) 175.11 -0.003729 -0.89 174.22 |
|
310. D(C 11,C 10,C 9,H 54) 59.50 -0.001077 -0.77 58.73 |
|
311. D(C 35,C 10,C 9,H 55) 136.91 0.000390 -2.66 134.24 |
|
312. D(C 35,C 10,C 9,C 8) 8.94 -0.002228 -2.37 6.57 |
|
313. D(C 11,C 10,C 9,H 55) -56.92 -0.001111 -1.19 -58.11 |
|
314. D(C 35,C 10,C 9,H 54) -106.68 0.000424 -2.25 -108.92 |
|
315. D(C 37,C 11,C 10,C 35) 12.67 0.001559 -2.48 10.19 |
|
316. D(C 37,C 11,C 10,C 9) -153.35 0.003657 -4.15 -157.50 |
|
317. D(C 12,C 11,C 10,C 35) -163.15 0.001329 -0.68 -163.83 |
|
318. D(C 12,C 11,C 10,C 9) 30.82 0.003428 -2.34 28.48 |
|
319. D(H 57,C 12,C 11,C 37) 146.99 0.000070 0.18 147.16 |
|
320. D(H 57,C 12,C 11,C 10) -37.25 0.000116 -1.66 -38.92 |
|
321. D(H 56,C 12,C 11,C 37) -97.87 0.000210 0.53 -97.34 |
|
322. D(H 56,C 12,C 11,C 10) 77.89 0.000256 -1.31 76.58 |
|
323. D(C 13,C 12,C 11,C 37) 22.98 -0.000029 0.36 23.33 |
|
324. D(C 13,C 12,C 11,C 10) -161.26 0.000016 -1.48 -162.75 |
|
325. D(H 59,C 13,C 12,H 56) -24.98 0.000344 -0.77 -25.75 |
|
326. D(H 58,C 13,C 12,H 57) -25.08 0.000253 -0.68 -25.76 |
|
327. D(H 58,C 13,C 12,H 56) -141.32 0.000267 -0.75 -142.08 |
|
328. D(H 58,C 13,C 12,C 11) 99.50 0.000737 -0.65 98.85 |
|
329. D(H 59,C 13,C 12,C 11) -144.15 0.000814 -0.67 -144.82 |
|
330. D(C 14,C 13,C 12,H 57) -146.99 0.000179 -0.46 -147.45 |
|
331. D(C 14,C 13,C 12,H 56) 96.77 0.000193 -0.54 96.23 |
|
332. D(H 59,C 13,C 12,H 57) 91.26 0.000331 -0.70 90.56 |
|
333. D(C 14,C 13,C 12,C 11) -22.41 0.000663 -0.43 -22.84 |
|
334. D(C 38,C 14,C 13,H 58) -111.26 -0.000859 0.35 -110.91 |
|
335. D(C 38,C 14,C 13,H 59) 133.96 -0.000881 0.34 134.30 |
|
336. D(C 15,C 14,C 13,H 58) 65.89 -0.000723 0.39 66.28 |
|
337. D(C 15,C 14,C 13,H 59) -48.89 -0.000745 0.38 -48.51 |
|
338. D(C 38,C 14,C 13,C 12) 11.97 -0.000681 0.24 12.21 |
|
339. D(C 15,C 14,C 13,C 12) -170.88 -0.000544 0.28 -170.60 |
|
340. D(H 60,C 15,C 14,C 38) 178.74 -0.000024 0.09 178.83 |
|
341. D(H 60,C 15,C 14,C 13) 1.51 -0.000147 0.05 1.56 |
|
342. D(C 16,C 15,C 14,C 38) -1.74 -0.000127 0.06 -1.68 |
|
343. D(C 16,C 15,C 14,C 13) -178.97 -0.000250 0.02 -178.95 |
|
344. D(H 61,C 16,C 15,C 14) -178.38 0.000147 -0.13 -178.51 |
|
345. D(C 17,C 16,C 15,H 60) -178.20 -0.000046 -0.03 -178.23 |
|
346. D(C 17,C 16,C 15,C 14) 2.29 0.000057 0.00 2.29 |
|
347. D(H 61,C 16,C 15,H 60) 1.13 0.000043 -0.15 0.98 |
|
348. D(C 39,C 17,C 16,H 61) -178.89 0.000005 0.02 -178.86 |
|
349. D(C 39,C 17,C 16,C 15) 0.45 0.000094 -0.10 0.35 |
|
350. D(C 18,C 17,C 16,H 61) 2.06 0.000190 -0.13 1.93 |
|
351. D(C 18,C 17,C 16,C 15) -178.60 0.000279 -0.26 -178.86 |
|
352. D(H 63,C 18,C 17,C 39) 130.16 0.000401 -0.49 129.67 |
|
353. D(H 62,C 18,C 17,C 39) -115.83 0.000365 -0.49 -116.32 |
|
354. D(H 62,C 18,C 17,C 16) 63.18 0.000172 -0.33 62.85 |
|
355. D(H 63,C 18,C 17,C 16) -50.83 0.000208 -0.33 -51.15 |
|
356. D(C 19,C 18,C 17,C 39) 6.30 0.000347 -0.29 6.00 |
|
357. D(C 19,C 18,C 17,C 16) -174.69 0.000154 -0.13 -174.82 |
|
358. D(H 65,C 19,C 18,H 63) 120.51 -0.000186 0.13 120.64 |
|
359. D(H 65,C 19,C 18,C 17) -116.58 -0.000119 -0.08 -116.66 |
|
360. D(H 64,C 19,C 18,H 63) 4.38 -0.000142 0.13 4.51 |
|
361. D(H 64,C 19,C 18,H 62) -111.74 -0.000152 0.14 -111.60 |
|
362. D(H 64,C 19,C 18,C 17) 127.29 -0.000075 -0.08 127.21 |
|
363. D(C 20,C 19,C 18,H 63) -118.50 -0.000131 0.31 -118.19 |
|
364. D(H 65,C 19,C 18,H 62) 4.39 -0.000197 0.13 4.53 |
|
365. D(C 20,C 19,C 18,H 62) 125.38 -0.000142 0.31 125.69 |
|
366. D(C 20,C 19,C 18,C 17) 4.40 -0.000064 0.10 4.51 |
|
367. D(C 40,C 20,C 19,H 65) 109.98 -0.000053 0.35 110.33 |
|
368. D(C 40,C 20,C 19,H 64) -135.98 -0.000099 0.35 -135.62 |
|
369. D(C 40,C 20,C 19,C 18) -12.24 -0.000128 0.17 -12.07 |
|
370. D(C 21,C 20,C 19,H 65) -67.68 -0.000049 0.28 -67.40 |
|
371. D(C 21,C 20,C 19,H 64) 46.37 -0.000096 0.28 46.65 |
|
372. D(C 21,C 20,C 19,C 18) 170.11 -0.000125 0.10 170.20 |
|
373. D(C 22,C 21,C 20,C 19) 174.12 -0.000266 -0.04 174.08 |
|
374. D(H 66,C 21,C 20,C 40) 178.94 0.000000 -0.18 178.76 |
|
375. D(H 66,C 21,C 20,C 19) -3.35 -0.000006 -0.11 -3.45 |
|
376. D(C 22,C 21,C 20,C 40) -3.59 -0.000260 -0.11 -3.71 |
|
377. D(C 42,C 22,C 21,H 66) 178.51 -0.000060 0.39 178.91 |
|
378. D(C 42,C 22,C 21,C 20) 1.00 0.000195 0.33 1.34 |
|
379. D(C 23,C 22,C 21,H 66) 1.77 0.000241 0.43 2.21 |
|
380. D(C 23,C 22,C 21,C 20) -175.74 0.000496 0.37 -175.37 |
|
381. D(H 67,C 23,C 22,C 42) -178.95 0.000531 -0.26 -179.21 |
|
382. D(H 67,C 23,C 22,C 21) -2.28 0.000189 -0.30 -2.57 |
|
383. D(C 24,C 23,C 22,C 42) -3.62 0.000030 -0.31 -3.93 |
|
384. D(C 24,C 23,C 22,C 21) 173.05 -0.000312 -0.35 172.70 |
|
385. D(C 29,C 24,C 23,H 67) 179.55 -0.000347 0.44 179.99 |
|
386. D(C 29,C 24,C 23,C 22) 4.24 0.000156 0.50 4.73 |
|
387. D(C 25,C 24,C 23,H 67) 3.66 0.000027 0.60 4.27 |
|
388. D(C 25,C 24,C 23,C 22) -171.65 0.000530 0.66 -170.99 |
|
389. D(H 68,C 25,C 24,C 29) 176.59 0.000036 -0.34 176.25 |
|
390. D(H 68,C 25,C 24,C 23) -7.52 -0.000369 -0.50 -8.02 |
|
391. D(C 26,C 25,C 24,C 29) -7.50 -0.000531 -0.26 -7.76 |
|
392. D(C 26,C 25,C 24,C 23) 168.39 -0.000936 -0.42 167.97 |
|
393. D(H 69,C 26,C 25,H 68) 0.72 0.000029 0.41 1.13 |
|
394. D(H 69,C 26,C 25,C 24) -175.11 0.000606 0.33 -174.77 |
|
395. D(C 27,C 26,C 25,H 68) 179.35 -0.000122 0.44 179.80 |
|
396. D(C 27,C 26,C 25,C 24) 3.53 0.000455 0.37 3.90 |
|
397. D(C 28,C 27,C 26,H 69) -176.16 0.000103 -0.14 -176.29 |
|
398. D(C 28,C 27,C 26,C 25) 5.19 0.000252 -0.16 5.02 |
|
399. D(C 0,C 27,C 26,H 69) 11.95 0.000991 -0.41 11.54 |
|
400. D(C 0,C 27,C 26,C 25) -166.71 0.001140 -0.43 -167.14 |
|
401. D(C 28,C 27,C 0,H 43) 165.09 0.000213 -0.06 165.03 |
|
402. D(C 28,C 27,C 0,C 1) -20.87 -0.001098 0.18 -20.69 |
|
403. D(C 26,C 27,C 0,H 43) -22.93 -0.000583 0.24 -22.70 |
|
404. D(C 26,C 27,C 0,C 1) 151.10 -0.001894 0.48 151.58 |
|
405. D(C 33,C 28,C 27,C 26) 177.47 0.000056 0.17 177.64 |
|
406. D(C 33,C 28,C 27,C 0) -10.20 -0.000514 0.45 -9.76 |
|
407. D(C 29,C 28,C 27,C 26) -10.08 -0.001059 -0.17 -10.25 |
|
408. D(C 29,C 28,C 27,C 0) 162.25 -0.001629 0.11 162.36 |
|
409. D(C 30,C 29,C 28,C 33) 5.36 0.000790 0.15 5.51 |
|
410. D(C 30,C 29,C 28,C 27) -166.72 0.001589 0.54 -166.18 |
|
411. D(C 24,C 29,C 28,C 33) 178.11 0.000160 -0.10 178.02 |
|
412. D(C 24,C 29,C 28,C 27) 6.03 0.000959 0.29 6.32 |
|
413. D(C 30,C 29,C 24,C 25) 175.53 -0.000847 -0.30 175.23 |
|
414. D(C 30,C 29,C 24,C 23) -0.52 -0.000545 -0.16 -0.68 |
|
415. D(C 28,C 29,C 24,C 25) 2.73 -0.000082 -0.05 2.68 |
|
416. D(C 28,C 29,C 24,C 23) -173.31 0.000221 0.09 -173.22 |
|
417. D(C 42,C 30,C 29,C 28) 168.78 -0.000151 -0.57 168.21 |
|
418. D(C 42,C 30,C 29,C 24) -3.80 0.000607 -0.33 -4.14 |
|
419. D(C 31,C 30,C 29,C 28) -5.60 -0.000679 -0.04 -5.64 |
|
420. D(C 31,C 30,C 29,C 24) -178.18 0.000079 0.21 -177.98 |
|
421. D(C 34,C 31,C 30,C 42) -0.90 -0.000202 -0.35 -1.25 |
|
422. D(C 34,C 31,C 30,C 29) 173.45 0.000416 -0.85 172.61 |
|
423. D(C 32,C 31,C 30,C 42) -177.59 -0.001413 0.72 -176.87 |
|
424. D(C 32,C 31,C 30,C 29) -3.24 -0.000794 0.23 -3.01 |
|
425. D(C 33,C 32,C 31,C 34) -164.04 0.001488 0.79 -163.25 |
|
426. D(C 33,C 32,C 31,C 30) 12.51 0.002549 -0.44 12.08 |
|
427. D(C 5,C 32,C 31,C 34) -14.89 0.000907 -0.00 -14.90 |
|
428. D(C 5,C 32,C 31,C 30) 161.66 0.001968 -1.23 160.43 |
|
429. D(C 33,C 32,C 5,C 6) -160.81 0.002345 -1.07 -161.88 |
|
430. D(C 33,C 32,C 5,C 4) 50.61 0.004005 -1.40 49.21 |
|
431. D(C 31,C 32,C 5,C 6) 48.92 0.003758 -0.46 48.46 |
|
432. D(C 31,C 32,C 5,C 4) -99.66 0.005418 -0.78 -100.45 |
|
433. D(H 70,C 33,C 32,C 5) 78.73 0.001176 1.64 80.37 |
|
434. D(C 28,C 33,C 32,C 31) -12.19 -0.002703 0.52 -11.67 |
|
435. D(C 28,C 33,C 32,C 5) -158.31 0.003282 0.98 -157.33 |
|
436. D(C 2,C 33,C 32,C 5) -39.50 0.000755 0.92 -38.58 |
|
437. D(H 70,C 33,C 28,C 29) 125.96 0.001526 -0.99 124.97 |
|
438. D(H 70,C 33,C 28,C 27) -61.52 0.000760 -1.34 -62.86 |
|
439. D(C 32,C 33,C 28,C 29) 3.09 0.000186 -0.37 2.72 |
|
440. D(C 32,C 33,C 28,C 27) 175.61 -0.000580 -0.72 174.89 |
|
441. D(C 2,C 33,C 28,C 29) -119.44 0.004110 -0.38 -119.83 |
|
442. D(C 2,C 33,C 28,C 27) 53.07 0.003344 -0.73 52.34 |
|
443. D(H 70,C 33,C 2,H 45) 165.33 -0.000567 0.51 165.85 |
|
444. D(H 70,C 33,C 2,C 3) -77.13 -0.003009 0.27 -76.86 |
|
445. D(H 70,C 33,C 2,C 1) 51.04 -0.000309 0.26 51.29 |
|
446. D(C 32,C 33,C 2,H 45) -75.01 -0.001718 0.70 -74.31 |
|
447. D(C 32,C 33,C 2,C 3) 42.52 -0.004160 0.46 42.98 |
|
448. D(C 2,C 33,C 32,C 31) 106.62 -0.005230 0.47 107.09 |
|
449. D(C 32,C 33,C 2,C 1) 170.69 -0.001460 0.44 171.13 |
|
450. D(C 28,C 33,C 2,H 45) 48.98 -0.002184 0.45 49.44 |
|
451. D(C 28,C 33,C 2,C 3) 166.52 -0.004626 0.21 166.73 |
|
452. D(H 70,C 33,C 32,C 31) -135.14 -0.004809 1.18 -133.96 |
|
453. D(C 28,C 33,C 2,C 1) -65.32 -0.001926 0.20 -65.12 |
|
454. D(C 36,C 34,C 31,C 32) -179.27 0.000924 -0.63 -179.90 |
|
455. D(C 36,C 34,C 31,C 30) 4.14 -0.000080 0.48 4.61 |
|
456. D(C 35,C 34,C 31,C 32) -7.48 0.001124 -0.21 -7.69 |
|
457. D(C 35,C 34,C 31,C 30) 175.93 0.000120 0.90 176.83 |
|
458. D(C 10,C 35,C 34,C 31) -159.65 0.001600 -0.63 -160.28 |
|
459. D(C 6,C 35,C 34,C 36) 169.24 0.000422 0.37 169.61 |
|
460. D(C 6,C 35,C 34,C 31) -2.76 0.000102 0.00 -2.76 |
|
461. D(C 34,C 35,C 10,C 11) -19.76 -0.003438 1.82 -17.94 |
|
462. D(C 34,C 35,C 10,C 9) 147.00 -0.004483 3.53 150.53 |
|
463. D(C 6,C 35,C 10,C 11) -174.06 0.002090 1.06 -173.00 |
|
464. D(C 6,C 35,C 10,C 9) -7.30 0.001045 2.77 -4.53 |
|
465. D(C 34,C 35,C 6,C 7) -116.84 0.005105 -1.97 -118.81 |
|
466. D(C 34,C 35,C 6,C 5) 35.70 0.002067 0.10 35.81 |
|
467. D(C 10,C 35,C 6,C 7) 39.64 0.003121 -1.40 38.24 |
|
468. D(C 10,C 35,C 34,C 36) 12.36 0.001920 -0.27 12.09 |
|
469. D(C 10,C 35,C 6,C 5) -167.82 0.000084 0.67 -167.15 |
|
470. D(C 41,C 36,C 34,C 35) -177.73 -0.000383 -0.83 -178.56 |
|
471. D(C 41,C 36,C 34,C 31) -5.70 0.000256 -0.40 -6.11 |
|
472. D(C 37,C 36,C 34,C 35) 1.95 0.000523 -0.48 1.47 |
|
473. D(C 37,C 36,C 34,C 31) 173.98 0.001162 -0.05 173.93 |
|
474. D(C 38,C 37,C 36,C 34) 179.28 -0.000499 -0.33 178.95 |
|
475. D(C 11,C 37,C 36,C 41) 171.05 -0.000009 0.13 171.17 |
|
476. D(C 11,C 37,C 36,C 34) -8.63 -0.000917 -0.26 -8.90 |
|
477. D(C 38,C 37,C 11,C 12) -11.04 -0.000163 -0.12 -11.16 |
|
478. D(C 38,C 37,C 11,C 10) 173.26 -0.000472 1.72 174.97 |
|
479. D(C 36,C 37,C 11,C 12) 176.98 0.000260 -0.15 176.83 |
|
480. D(C 38,C 37,C 36,C 41) -1.04 0.000409 0.06 -0.98 |
|
481. D(C 36,C 37,C 11,C 10) 1.27 -0.000048 1.69 2.96 |
|
482. D(C 39,C 38,C 37,C 36) -4.45 -0.000201 -0.03 -4.49 |
|
483. D(C 39,C 38,C 37,C 11) -176.51 0.000225 -0.06 -176.57 |
|
484. D(C 14,C 38,C 37,C 36) 170.92 -0.000431 -0.04 170.88 |
|
485. D(C 14,C 38,C 37,C 11) -1.14 -0.000005 -0.06 -1.20 |
|
486. D(C 39,C 38,C 14,C 15) -1.48 -0.000022 -0.02 -1.49 |
|
487. D(C 39,C 38,C 14,C 13) 175.61 0.000104 0.03 175.64 |
|
488. D(C 37,C 38,C 14,C 15) -176.88 0.000251 -0.03 -176.91 |
|
489. D(C 37,C 38,C 14,C 13) 0.20 0.000378 0.02 0.22 |
|
490. D(C 40,C 39,C 38,C 14) -170.70 0.000133 0.01 -170.69 |
|
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000077 -0.07 179.52 |
|
492. D(C 17,C 39,C 38,C 14) 4.16 0.000183 -0.07 4.09 |
|
493. D(C 40,C 39,C 17,C 18) -9.82 -0.000368 0.23 -9.59 |
|
494. D(C 40,C 39,C 17,C 16) 171.19 -0.000160 0.06 171.25 |
|
495. D(C 38,C 39,C 17,C 18) 175.34 -0.000435 0.30 175.63 |
|
496. D(C 40,C 39,C 38,C 37) 4.73 -0.000126 0.00 4.73 |
|
497. D(C 38,C 39,C 17,C 16) -3.65 -0.000226 0.13 -3.52 |
|
498. D(C 41,C 40,C 20,C 21) 3.16 -0.000082 -0.19 2.98 |
|
499. D(C 41,C 40,C 20,C 19) -174.44 -0.000039 -0.25 -174.69 |
|
500. D(C 39,C 40,C 20,C 21) -172.98 -0.000075 -0.19 -173.17 |
|
501. D(C 39,C 40,C 20,C 19) 9.42 -0.000032 -0.26 9.16 |
|
502. D(C 41,C 40,C 39,C 38) 0.56 0.000309 -0.02 0.54 |
|
503. D(C 41,C 40,C 39,C 17) -174.27 0.000271 0.04 -174.23 |
|
504. D(C 20,C 40,C 39,C 38) 176.68 0.000253 -0.00 176.67 |
|
505. D(C 20,C 40,C 39,C 17) 1.84 0.000215 0.06 1.90 |
|
506. D(C 42,C 41,C 40,C 39) 175.93 0.000317 0.25 176.18 |
|
507. D(C 42,C 41,C 40,C 20) -0.21 0.000425 0.24 0.03 |
|
508. D(C 36,C 41,C 40,C 39) -6.10 -0.000096 0.05 -6.05 |
|
509. D(C 36,C 41,C 40,C 20) 177.76 0.000013 0.03 177.79 |
|
510. D(C 42,C 41,C 36,C 37) -175.66 -0.000797 -0.30 -175.95 |
|
511. D(C 42,C 41,C 36,C 34) 4.02 0.000116 0.06 4.08 |
|
512. D(C 40,C 41,C 36,C 37) 6.35 -0.000341 -0.08 6.27 |
|
513. D(C 40,C 41,C 36,C 34) -173.97 0.000572 0.27 -173.70 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000315 0.10 -0.69 |
|
515. D(C 22,C 42,C 41,C 40) -2.33 -0.000440 -0.02 -2.35 |
|
516. D(C 22,C 42,C 41,C 36) 179.69 0.000022 0.17 179.86 |
|
517. D(C 41,C 42,C 30,C 31) -0.71 0.000489 0.06 -0.65 |
|
518. D(C 41,C 42,C 30,C 29) -175.09 -0.000124 0.55 -174.54 |
|
519. D(C 22,C 42,C 30,C 31) 178.82 0.000160 -0.01 178.81 |
|
520. D(C 22,C 42,C 30,C 29) 4.43 -0.000453 0.49 4.92 |
|
521. D(C 41,C 42,C 22,C 23) 178.72 -0.000228 -0.28 178.44 |
|
522. D(C 41,C 42,C 22,C 21) 1.96 0.000130 -0.26 1.70 |
|
523. D(C 30,C 42,C 22,C 23) -0.82 0.000085 -0.23 -1.05 |
|
524. D(C 30,C 42,C 41,C 40) 177.20 -0.000777 -0.10 177.10 |
|
525. D(C 30,C 42,C 22,C 21) -177.58 0.000443 -0.20 -177.78 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 23 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.912011 -2.409524 4.432504 |
|
C 5.828401 -1.390738 3.576447 |
|
C 7.091297 -0.699836 3.137169 |
|
C 7.001310 0.203162 1.916083 |
|
C 8.377700 0.831287 1.673338 |
|
C 9.266715 -0.323288 1.260711 |
|
C 10.444456 -0.206225 0.446767 |
|
C 10.780088 -0.977930 -0.776058 |
|
C 11.440807 0.141921 -1.594942 |
|
C 12.794477 0.533857 -1.005113 |
|
C 12.785311 0.617402 0.499821 |
|
C 13.943447 0.851399 1.260925 |
|
C 15.068089 1.640080 0.645661 |
|
C 16.422951 1.515887 1.336904 |
|
C 16.366845 1.097209 2.776264 |
|
C 17.540833 1.160663 3.507492 |
|
C 17.567809 0.770822 4.830608 |
|
C 16.432947 0.264051 5.440725 |
|
C 16.546505 -0.110545 6.890611 |
|
C 15.320492 -0.781765 7.513088 |
|
C 14.183458 -1.084061 6.578475 |
|
C 13.167801 -1.861550 7.054636 |
|
C 11.996766 -2.108303 6.311675 |
|
C 10.939557 -2.827567 6.863112 |
|
C 9.725193 -2.948588 6.195402 |
|
C 8.582949 -3.511665 6.810534 |
|
C 7.350494 -3.405154 6.238802 |
|
C 7.203823 -2.799142 4.977622 |
|
C 8.343651 -2.409647 4.284084 |
|
C 9.603639 -2.408446 4.882431 |
|
C 10.706343 -1.741676 4.269731 |
|
C 10.570454 -1.164523 2.974075 |
|
C 9.369451 -1.313195 2.283648 |
|
C 8.122863 -1.820669 2.924843 |
|
C 11.680333 -0.345703 2.455726 |
|
C 11.633697 0.201626 1.147531 |
|
C 12.871164 -0.222766 3.173754 |
|
C 13.982677 0.466137 2.597986 |
|
C 15.202851 0.601185 3.369902 |
|
C 15.249941 0.139998 4.704728 |
|
C 14.116413 -0.558254 5.267379 |
|
C 12.975186 -0.788587 4.487988 |
|
C 11.890288 -1.544714 5.008145 |
|
H 5.028184 -2.902471 4.810953 |
|
H 4.880743 -0.994308 3.245788 |
|
H 7.449909 -0.086963 3.981487 |
|
H 6.239074 0.970370 2.063479 |
|
H 6.725823 -0.391142 1.040353 |
|
H 8.723392 1.320124 2.594545 |
|
H 8.344201 1.563243 0.866283 |
|
H 9.878343 -1.328132 -1.278763 |
|
H 11.456796 -1.825355 -0.621967 |
|
H 11.571574 -0.143585 -2.639448 |
|
H 10.765919 1.002918 -1.566008 |
|
H 13.487887 -0.291641 -1.215149 |
|
H 13.179959 1.419347 -1.509717 |
|
H 14.750527 2.689261 0.675998 |
|
H 15.185628 1.371107 -0.403105 |
|
H 17.052172 0.791304 0.807273 |
|
H 16.938362 2.477921 1.274643 |
|
H 18.440748 1.527825 3.034779 |
|
H 18.485124 0.848000 5.397153 |
|
H 16.774082 0.807019 7.442590 |
|
H 17.419798 -0.759870 7.002275 |
|
H 15.619235 -1.716678 7.994494 |
|
H 14.920754 -0.141646 8.306511 |
|
H 13.234128 -2.277682 8.050623 |
|
H 11.041836 -3.233916 7.859129 |
|
H 8.699013 -3.973825 7.780497 |
|
H 6.473077 -3.765517 6.757368 |
|
H 7.660912 -2.577850 2.270123 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.172082 -4.553340 8.376218 |
|
1 C 6.0000 0 12.011 11.014081 -2.628114 6.758506 |
|
2 C 6.0000 0 12.011 13.400610 -1.322498 5.928390 |
|
3 C 6.0000 0 12.011 13.230559 0.383921 3.620873 |
|
4 C 6.0000 0 12.011 15.831559 1.570906 3.162151 |
|
5 C 6.0000 0 12.011 17.511553 -0.610925 2.382399 |
|
6 C 6.0000 0 12.011 19.737162 -0.389709 0.844268 |
|
7 C 6.0000 0 12.011 20.371414 -1.848019 -1.466538 |
|
8 C 6.0000 0 12.011 21.619993 0.268192 -3.014004 |
|
9 C 6.0000 0 12.011 24.178058 1.008844 -1.899388 |
|
10 C 6.0000 0 12.011 24.160737 1.166720 0.944525 |
|
11 C 6.0000 0 12.011 26.349297 1.608911 2.382804 |
|
12 C 6.0000 0 12.011 28.474562 3.099302 1.220122 |
|
13 C 6.0000 0 12.011 31.034879 2.864612 2.526381 |
|
14 C 6.0000 0 12.011 30.928854 2.073424 5.246379 |
|
15 C 6.0000 0 12.011 33.147371 2.193335 6.628199 |
|
16 C 6.0000 0 12.011 33.198348 1.456643 9.128527 |
|
17 C 6.0000 0 12.011 31.053770 0.498983 10.281480 |
|
18 C 6.0000 0 12.011 31.268364 -0.208899 13.021367 |
|
19 C 6.0000 0 12.011 28.951534 -1.477321 14.197678 |
|
20 C 6.0000 0 12.011 26.802851 -2.048578 12.431516 |
|
21 C 6.0000 0 12.011 24.883537 -3.517819 13.331330 |
|
22 C 6.0000 0 12.011 22.670602 -3.984116 11.927338 |
|
23 C 6.0000 0 12.011 20.672767 -5.343326 12.969402 |
|
24 C 6.0000 0 12.011 18.377952 -5.572023 11.707612 |
|
25 C 6.0000 0 12.011 16.219423 -6.636086 12.870044 |
|
26 C 6.0000 0 12.011 13.890420 -6.434808 11.789627 |
|
27 C 6.0000 0 12.011 13.613253 -5.289612 9.406343 |
|
28 C 6.0000 0 12.011 15.767216 -4.553573 8.095745 |
|
29 C 6.0000 0 12.011 18.148248 -4.551303 9.226458 |
|
30 C 6.0000 0 12.011 20.232056 -3.291292 8.068622 |
|
31 C 6.0000 0 12.011 19.975264 -2.200630 5.620186 |
|
32 C 6.0000 0 12.011 17.705696 -2.481580 4.315470 |
|
33 C 6.0000 0 12.011 15.349986 -3.440565 5.527152 |
|
34 C 6.0000 0 12.011 22.072631 -0.653283 4.640650 |
|
35 C 6.0000 0 12.011 21.984502 0.381018 2.168520 |
|
36 C 6.0000 0 12.011 24.322974 -0.420968 5.997526 |
|
37 C 6.0000 0 12.011 26.423429 0.880871 4.909481 |
|
38 C 6.0000 0 12.011 28.729225 1.136075 6.368191 |
|
39 C 6.0000 0 12.011 28.818212 0.264557 8.890648 |
|
40 C 6.0000 0 12.011 26.676154 -1.054947 9.953903 |
|
41 C 6.0000 0 12.011 24.519549 -1.490214 8.481067 |
|
42 C 6.0000 0 12.011 22.469388 -2.919086 9.464023 |
|
43 H 1.0000 0 1.008 9.501890 -5.484875 9.091383 |
|
44 H 1.0000 0 1.008 9.223267 -1.878969 6.133651 |
|
45 H 1.0000 0 1.008 14.078288 -0.164336 7.523920 |
|
46 H 1.0000 0 1.008 11.790141 1.833734 3.899410 |
|
47 H 1.0000 0 1.008 12.709964 -0.739151 1.965983 |
|
48 H 1.0000 0 1.008 16.484823 2.494673 4.902979 |
|
49 H 1.0000 0 1.008 15.768255 2.954101 1.637037 |
|
50 H 1.0000 0 1.008 18.667364 -2.509805 -2.416513 |
|
51 H 1.0000 0 1.008 21.650208 -3.449422 -1.175348 |
|
52 H 1.0000 0 1.008 21.867105 -0.271335 -4.987833 |
|
53 H 1.0000 0 1.008 20.344639 1.895241 -2.959326 |
|
54 H 1.0000 0 1.008 25.488412 -0.551121 -2.296299 |
|
55 H 1.0000 0 1.008 24.906512 2.682177 -2.852951 |
|
56 H 1.0000 0 1.008 27.874457 5.081968 1.277451 |
|
57 H 1.0000 0 1.008 28.696679 2.591018 -0.761758 |
|
58 H 1.0000 0 1.008 32.223935 1.495347 1.525524 |
|
59 H 1.0000 0 1.008 32.008866 4.682593 2.408727 |
|
60 H 1.0000 0 1.008 34.847964 2.887170 5.734902 |
|
61 H 1.0000 0 1.008 34.931822 1.602487 10.199141 |
|
62 H 1.0000 0 1.008 31.698422 1.525046 14.064456 |
|
63 H 1.0000 0 1.008 32.918648 -1.435946 13.232381 |
|
64 H 1.0000 0 1.008 29.516076 -3.244050 15.107404 |
|
65 H 1.0000 0 1.008 28.196138 -0.267672 15.697031 |
|
66 H 1.0000 0 1.008 25.008878 -4.304194 15.213473 |
|
67 H 1.0000 0 1.008 20.866046 -6.111215 14.851601 |
|
68 H 1.0000 0 1.008 16.438753 -7.509441 14.703008 |
|
69 H 1.0000 0 1.008 12.232343 -7.115795 12.769575 |
|
70 H 1.0000 0 1.008 14.477026 -4.871430 4.289910 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
|
Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:27.480 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.40855741476853 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.2932840 -0.108293E+03 0.542E-01 0.12 0.0 T |
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2 -108.1268987 0.166385E+00 0.159E+00 0.63 1.0 T |
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3 -108.3060340 -0.179135E+00 0.206E-01 0.09 1.0 T |
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4 -108.3048393 0.119470E-02 0.143E-01 0.08 1.0 T |
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5 -108.3027586 0.208069E-02 0.223E-01 0.10 1.0 T |
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6 -108.3049827 -0.222408E-02 0.197E-01 0.08 1.0 T |
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7 -108.3074308 -0.244808E-02 0.472E-02 0.08 1.0 T |
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8 -108.3068373 0.593475E-03 0.108E-01 0.09 1.0 T |
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9 -108.3074758 -0.638493E-03 0.395E-02 0.09 1.0 T |
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10 -108.3075791 -0.103332E-03 0.933E-04 0.09 12.7 T |
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11 -108.3075792 -0.186793E-07 0.475E-04 0.09 25.0 T |
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12 -108.3075791 0.590323E-07 0.109E-03 0.09 10.9 T |
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13 -108.3075791 -0.323710E-07 0.790E-04 0.09 15.0 T |
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|
|
*** convergence criteria satisfied after 13 iterations *** |
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|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
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1 2.0000 -0.6526044 -17.7583 |
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... ... ... ... |
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94 2.0000 -0.3832008 -10.4274 |
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95 2.0000 -0.3794506 -10.3254 |
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96 2.0000 -0.3715781 -10.1112 |
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97 2.0000 -0.3642292 -9.9112 |
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98 2.0000 -0.3609473 -9.8219 |
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99 2.0000 -0.3342168 -9.0945 |
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100 1.6826 -0.3046654 -8.2904 (HOMO) |
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101 0.3174 -0.3014959 -8.2041 (LUMO) |
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102 -0.2698161 -7.3421 |
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103 -0.2435491 -6.6273 |
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104 -0.2336642 -6.3583 |
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105 -0.2280606 -6.2058 |
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... ... ... |
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200 0.7542252 20.5235 |
|
------------------------------------------------------------- |
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HL-Gap 0.0031694 Eh 0.0862 eV |
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Fermi-level -0.3030806 Eh -8.2472 eV |
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|
|
SCC (total) 0 d, 0 h, 0 min, 0.199 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.443%) |
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Dispersion ... 0 min, 0.002 sec ( 0.851%) |
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classical contributions ... 0 min, 0.000 sec ( 0.227%) |
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integral evaluation ... 0 min, 0.023 sec ( 11.612%) |
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iterations ... 0 min, 0.098 sec ( 49.243%) |
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molecular gradient ... 0 min, 0.074 sec ( 37.149%) |
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printout ... 0 min, 0.001 sec ( 0.466%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.401673088062 Eh :: |
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:: gradient norm 0.116009806246 Eh/a0 :: |
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:: HOMO-LUMO gap 0.086244859357 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.307579128320 Eh :: |
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:: -> isotropic ES 0.006003169975 Eh :: |
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:: -> anisotropic ES 0.012106011841 Eh :: |
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:: -> anisotropic XC 0.047761546885 Eh :: |
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:: -> dispersion -0.113656587206 Eh :: |
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:: repulsion energy 1.905467009473 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.401673088062 Eh | |
|
| GRADIENT NORM 0.116009806246 Eh/α | |
|
| HOMO-LUMO GAP 0.086244859357 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:27.714 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.234 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.216 sec |
|
* ratio c/w: 0.924 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.199 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.182 sec |
|
* ratio c/w: 0.911 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.401673088060 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.401673088 Eh |
|
Current gradient norm .... 0.116009806 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.024725325 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.054763260 -0.018193503 0.007866776 0.009682387 0.011349644 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 0.301150322 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0430105532 RMS(Int)= 0.6113687077 |
|
Iter 1: RMS(Cart)= 0.0012216252 RMS(Int)= 0.0005574798 |
|
Iter 2: RMS(Cart)= 0.0000782047 RMS(Int)= 0.0000354716 |
|
Iter 3: RMS(Cart)= 0.0000058282 RMS(Int)= 0.0000032594 |
|
Iter 4: RMS(Cart)= 0.0000004557 RMS(Int)= 0.0000002580 |
|
Iter 5: RMS(Cart)= 0.0000000360 RMS(Int)= 0.0000000220 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0054085599 0.0000050000 NO |
|
RMS gradient 0.0038887696 0.0001000000 NO |
|
MAX gradient 0.0294240441 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0753543885 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0146 Max(Angles) 1.38 |
|
Max(Dihed) 4.32 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3333 -0.001610 -0.0018 1.3315 |
|
2. B(C 2,C 1) 1.5051 0.000944 -0.0017 1.5034 |
|
3. B(C 3,C 2) 1.5214 -0.001401 -0.0021 1.5192 |
|
4. B(C 4,C 3) 1.5323 0.002044 -0.0033 1.5290 |
|
5. B(C 5,C 4) 1.5145 0.003691 -0.0024 1.5120 |
|
6. B(C 6,C 5) 1.4364 -0.012378 0.0146 1.4510 |
|
7. B(C 7,C 6) 1.4844 -0.007540 0.0032 1.4877 |
|
8. B(C 8,C 7) 1.5366 -0.003235 -0.0009 1.5358 |
|
9. B(C 9,C 8) 1.5277 0.001379 -0.0009 1.5268 |
|
10. B(C 10,C 9) 1.5073 -0.004171 -0.0057 1.5016 |
|
11. B(C 11,C 10) 1.4055 0.013762 0.0057 1.4112 |
|
12. B(C 12,C 11) 1.5051 0.002035 0.0009 1.5061 |
|
13. B(C 13,C 12) 1.5261 -0.000405 0.0003 1.5264 |
|
14. B(C 14,C 13) 1.5001 -0.000793 -0.0004 1.4997 |
|
15. B(C 15,C 14) 1.3845 0.002889 0.0011 1.3857 |
|
16. B(C 16,C 15) 1.3796 -0.005089 -0.0014 1.3783 |
|
17. B(C 17,C 16) 1.3845 0.002875 0.0005 1.3851 |
|
18. B(C 18,C 17) 1.5018 -0.000723 -0.0003 1.5015 |
|
19. B(C 19,C 18) 1.5301 -0.000876 -0.0005 1.5296 |
|
20. B(C 20,C 19) 1.5026 -0.000612 -0.0003 1.5023 |
|
21. B(C 21,C 20) 1.3648 -0.001093 -0.0002 1.3646 |
|
22. B(C 22,C 21) 1.4086 -0.004757 -0.0024 1.4062 |
|
23. B(C 23,C 22) 1.3925 0.001226 -0.0011 1.3914 |
|
24. B(C 24,C 23) 1.3911 -0.004264 -0.0021 1.3890 |
|
25. B(C 25,C 24) 1.4143 -0.000379 -0.0015 1.4128 |
|
26. B(C 26,C 25) 1.3628 -0.001839 -0.0010 1.3617 |
|
27. B(C 27,C 26) 1.4069 0.000172 -0.0010 1.4059 |
|
28. B(C 27,C 0) 1.4552 -0.001061 -0.0018 1.4535 |
|
29. B(C 28,C 27) 1.3899 -0.002234 0.0035 1.3935 |
|
30. B(C 29,C 28) 1.3948 -0.004345 -0.0038 1.3910 |
|
31. B(C 29,C 24) 1.4249 -0.001093 0.0013 1.4262 |
|
32. B(C 30,C 29) 1.4269 0.001324 0.0025 1.4293 |
|
33. B(C 31,C 30) 1.4249 0.001854 -0.0049 1.4200 |
|
34. B(C 32,C 31) 1.3933 -0.019314 0.0023 1.3956 |
|
35. B(C 32,C 5) 1.4272 0.004801 -0.0057 1.4215 |
|
36. B(C 33,C 32) 1.4909 -0.005713 0.0073 1.4981 |
|
37. B(C 33,C 28) 1.4977 -0.004171 0.0018 1.4995 |
|
38. B(C 33,C 2) 1.5380 -0.003036 -0.0042 1.5338 |
|
39. B(C 34,C 31) 1.4734 0.029424 0.0039 1.4774 |
|
40. B(C 35,C 34) 1.4188 -0.012080 0.0013 1.4201 |
|
41. B(C 35,C 10) 1.3851 -0.016437 -0.0011 1.3840 |
|
42. B(C 35,C 6) 1.4393 0.006600 -0.0057 1.4337 |
|
43. B(C 36,C 34) 1.3960 -0.006137 -0.0020 1.3939 |
|
44. B(C 37,C 36) 1.4288 0.009677 0.0037 1.4326 |
|
45. B(C 37,C 11) 1.3920 -0.012903 -0.0045 1.3875 |
|
46. B(C 38,C 37) 1.4501 0.006181 0.0026 1.4528 |
|
47. B(C 38,C 14) 1.3976 -0.003794 -0.0014 1.3962 |
|
48. B(C 39,C 38) 1.4130 -0.003853 -0.0010 1.4120 |
|
49. B(C 39,C 17) 1.3988 -0.002791 -0.0011 1.3977 |
|
50. B(C 40,C 39) 1.4453 0.007970 0.0013 1.4466 |
|
51. B(C 40,C 20) 1.4142 -0.001476 -0.0024 1.4118 |
|
52. B(C 41,C 40) 1.4010 -0.001014 0.0017 1.4027 |
|
53. B(C 41,C 36) 1.4346 0.004226 0.0006 1.4353 |
|
54. B(C 42,C 41) 1.4210 0.004658 -0.0021 1.4189 |
|
55. B(C 42,C 30) 1.4092 -0.000209 0.0027 1.4119 |
|
56. B(C 42,C 22) 1.4241 -0.000071 0.0003 1.4244 |
|
57. B(H 43,C 0) 1.0804 -0.000265 0.0002 1.0807 |
|
58. B(H 44,C 1) 1.0791 -0.000315 -0.0001 1.0791 |
|
59. B(H 45,C 2) 1.1032 0.000406 0.0003 1.1035 |
|
60. B(H 46,C 3) 1.0915 -0.001660 -0.0004 1.0911 |
|
61. B(H 47,C 3) 1.0936 0.000855 0.0004 1.0940 |
|
62. B(H 48,C 4) 1.0987 0.005289 0.0014 1.1001 |
|
63. B(H 49,C 4) 1.0901 -0.002029 -0.0000 1.0900 |
|
64. B(H 50,C 7) 1.0902 -0.001824 0.0001 1.0903 |
|
65. B(H 51,C 7) 1.0954 0.004069 0.0013 1.0967 |
|
66. B(H 52,C 8) 1.0907 -0.002087 -0.0002 1.0905 |
|
67. B(H 53,C 8) 1.0944 0.000859 0.0004 1.0948 |
|
68. B(H 54,C 9) 1.0984 -0.000354 -0.0001 1.0982 |
|
69. B(H 55,C 9) 1.0896 -0.000825 -0.0005 1.0891 |
|
70. B(H 56,C 12) 1.0966 -0.000006 -0.0002 1.0964 |
|
71. B(H 57,C 12) 1.0891 -0.001100 -0.0003 1.0887 |
|
72. B(H 58,C 13) 1.0961 0.000229 0.0003 1.0964 |
|
73. B(H 59,C 13) 1.0932 -0.000256 -0.0003 1.0929 |
|
74. B(H 60,C 15) 1.0808 -0.000161 -0.0002 1.0806 |
|
75. B(H 61,C 16) 1.0809 -0.000094 -0.0001 1.0808 |
|
76. B(H 62,C 18) 1.0947 -0.000032 -0.0001 1.0946 |
|
77. B(H 63,C 18) 1.0940 0.000016 0.0001 1.0940 |
|
78. B(H 64,C 19) 1.0932 -0.000033 -0.0000 1.0932 |
|
79. B(H 65,C 19) 1.0950 0.000080 0.0000 1.0950 |
|
80. B(H 66,C 21) 1.0815 -0.000334 -0.0001 1.0813 |
|
81. B(H 67,C 23) 1.0806 -0.000270 -0.0002 1.0804 |
|
82. B(H 68,C 25) 1.0807 -0.000114 0.0001 1.0807 |
|
83. B(H 69,C 26) 1.0810 -0.000096 0.0001 1.0812 |
|
84. B(H 70,C 33) 1.1024 0.001420 0.0007 1.1031 |
|
85. A(C 1,C 0,C 27) 120.05 -0.000827 0.15 120.20 |
|
86. A(C 27,C 0,H 43) 118.22 0.000515 -0.09 118.13 |
|
87. A(C 1,C 0,H 43) 121.48 0.000126 -0.10 121.38 |
|
88. A(C 0,C 1,C 2) 119.05 0.001087 -0.05 118.99 |
|
89. A(C 0,C 1,H 44) 122.17 -0.000692 0.01 122.19 |
|
90. A(C 2,C 1,H 44) 118.61 -0.000540 -0.02 118.58 |
|
91. A(C 33,C 2,H 45) 107.01 0.002057 -0.53 106.47 |
|
92. A(C 3,C 2,C 33) 111.19 0.000736 0.16 111.35 |
|
93. A(C 1,C 2,H 45) 107.72 0.000287 0.19 107.91 |
|
94. A(C 1,C 2,C 33) 105.58 -0.003512 0.18 105.76 |
|
95. A(C 1,C 2,C 3) 117.20 0.004962 0.09 117.29 |
|
96. A(C 3,C 2,H 45) 107.68 -0.004548 -0.14 107.54 |
|
97. A(C 2,C 3,C 4) 108.50 0.002689 -0.22 108.28 |
|
98. A(C 4,C 3,H 46) 111.13 -0.003510 0.27 111.40 |
|
99. A(C 2,C 3,H 47) 109.58 -0.000060 0.04 109.62 |
|
100. A(C 4,C 3,H 47) 108.80 0.001112 -0.19 108.61 |
|
101. A(C 2,C 3,H 46) 110.49 -0.000981 -0.04 110.45 |
|
102. A(H 46,C 3,H 47) 108.31 0.000786 0.13 108.45 |
|
103. A(C 3,C 4,H 48) 109.40 -0.001040 0.13 109.53 |
|
104. A(C 3,C 4,H 49) 111.40 0.002239 0.10 111.50 |
|
105. A(C 5,C 4,H 48) 112.52 0.010062 0.79 113.31 |
|
106. A(C 3,C 4,C 5) 104.95 -0.007576 -0.62 104.33 |
|
107. A(H 48,C 4,H 49) 109.37 -0.000603 0.31 109.68 |
|
108. A(C 5,C 4,H 49) 109.16 -0.003133 -0.64 108.52 |
|
109. A(C 4,C 5,C 6) 125.00 -0.002245 -0.12 124.88 |
|
110. A(C 4,C 5,C 32) 112.07 -0.006301 1.38 113.45 |
|
111. A(C 6,C 5,C 32) 113.81 0.007629 -0.64 113.16 |
|
112. A(C 7,C 6,C 35) 111.20 -0.003415 0.99 112.18 |
|
113. A(C 5,C 6,C 35) 115.13 0.007136 0.53 115.66 |
|
114. A(C 5,C 6,C 7) 127.58 -0.004976 -0.83 126.75 |
|
115. A(C 6,C 7,H 51) 115.21 0.008692 0.83 116.05 |
|
116. A(C 8,C 7,H 50) 110.12 0.002253 -0.76 109.36 |
|
117. A(C 6,C 7,H 50) 111.09 -0.001071 -0.55 110.54 |
|
118. A(C 6,C 7,C 8) 99.05 -0.010140 -0.23 98.82 |
|
119. A(H 50,C 7,H 51) 109.11 -0.001967 -0.07 109.04 |
|
120. A(C 8,C 7,H 51) 111.91 0.001778 0.64 112.55 |
|
121. A(C 7,C 8,C 9) 111.24 0.003818 0.27 111.50 |
|
122. A(C 9,C 8,H 52) 109.31 -0.001082 -0.04 109.27 |
|
123. A(C 7,C 8,H 52) 111.79 -0.003787 -0.32 111.46 |
|
124. A(C 9,C 8,H 53) 109.54 -0.000233 0.00 109.54 |
|
125. A(H 52,C 8,H 53) 107.77 0.000944 0.09 107.86 |
|
126. A(C 7,C 8,H 53) 107.10 0.000332 0.00 107.11 |
|
127. A(C 8,C 9,H 55) 110.07 0.003171 0.40 110.47 |
|
128. A(C 10,C 9,H 55) 114.80 -0.000210 0.41 115.21 |
|
129. A(C 8,C 9,C 10) 113.22 -0.000390 -0.70 112.53 |
|
130. A(C 10,C 9,H 54) 103.68 0.000572 -0.04 103.64 |
|
131. A(C 8,C 9,H 54) 107.02 -0.003879 -0.33 106.69 |
|
132. A(H 54,C 9,H 55) 107.39 0.000192 0.24 107.63 |
|
133. A(C 11,C 10,C 35) 118.81 0.001125 -0.12 118.69 |
|
134. A(C 9,C 10,C 35) 117.08 -0.007887 -0.90 116.19 |
|
135. A(C 9,C 10,C 11) 123.02 0.006442 0.43 123.45 |
|
136. A(C 10,C 11,C 37) 119.82 -0.006050 -0.05 119.77 |
|
137. A(C 12,C 11,C 37) 121.11 0.000443 -0.11 120.99 |
|
138. A(C 10,C 11,C 12) 118.79 0.005609 0.10 118.89 |
|
139. A(H 56,C 12,H 57) 107.11 0.000387 0.17 107.28 |
|
140. A(C 13,C 12,H 57) 108.68 -0.000800 -0.10 108.58 |
|
141. A(C 11,C 12,C 13) 115.82 0.000396 0.03 115.85 |
|
142. A(C 11,C 12,H 57) 110.17 0.000817 0.11 110.29 |
|
143. A(C 13,C 12,H 56) 108.81 -0.000320 -0.15 108.66 |
|
144. A(C 11,C 12,H 56) 105.88 -0.000466 -0.04 105.84 |
|
145. A(C 12,C 13,C 14) 115.10 -0.000727 0.07 115.16 |
|
146. A(H 58,C 13,H 59) 106.47 -0.000127 -0.02 106.45 |
|
147. A(C 12,C 13,H 59) 108.73 0.000082 -0.07 108.67 |
|
148. A(C 14,C 13,H 59) 108.54 0.000291 0.13 108.67 |
|
149. A(C 14,C 13,H 58) 107.49 0.000035 -0.14 107.35 |
|
150. A(C 12,C 13,H 58) 110.16 0.000481 0.03 110.19 |
|
151. A(C 13,C 14,C 15) 117.53 -0.000149 0.01 117.54 |
|
152. A(C 15,C 14,C 38) 119.88 0.000654 0.01 119.89 |
|
153. A(C 13,C 14,C 38) 122.53 -0.000500 -0.01 122.52 |
|
154. A(C 14,C 15,C 16) 120.67 -0.001027 -0.03 120.65 |
|
155. A(C 16,C 15,H 60) 119.95 0.000401 0.04 119.98 |
|
156. A(C 14,C 15,H 60) 119.38 0.000625 -0.01 119.37 |
|
157. A(C 15,C 16,H 61) 119.94 0.000347 0.06 120.00 |
|
158. A(C 17,C 16,H 61) 119.39 0.000389 -0.04 119.35 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000736 -0.02 120.64 |
|
160. A(C 18,C 17,C 39) 123.35 0.000683 0.06 123.41 |
|
161. A(C 16,C 17,C 39) 119.59 0.000669 -0.02 119.58 |
|
162. A(C 16,C 17,C 18) 117.05 -0.001354 -0.05 117.00 |
|
163. A(C 19,C 18,H 62) 109.22 -0.000007 0.06 109.27 |
|
164. A(C 19,C 18,H 63) 109.74 -0.000150 -0.05 109.69 |
|
165. A(H 62,C 18,H 63) 106.27 0.000054 -0.01 106.26 |
|
166. A(C 17,C 18,H 63) 107.88 -0.000096 -0.05 107.83 |
|
167. A(C 17,C 18,H 62) 107.06 -0.000130 0.07 107.14 |
|
168. A(C 17,C 18,C 19) 116.21 0.000311 -0.02 116.18 |
|
169. A(C 20,C 19,H 65) 106.98 -0.000102 0.11 107.09 |
|
170. A(C 20,C 19,H 64) 107.98 -0.000139 -0.03 107.95 |
|
171. A(C 18,C 19,C 20) 116.20 0.000393 -0.09 116.11 |
|
172. A(C 18,C 19,H 64) 109.59 -0.000248 -0.05 109.55 |
|
173. A(H 64,C 19,H 65) 106.30 0.000036 -0.03 106.27 |
|
174. A(C 18,C 19,H 65) 109.32 0.000037 0.09 109.41 |
|
175. A(C 19,C 20,C 21) 117.43 -0.002432 -0.19 117.25 |
|
176. A(C 21,C 20,C 40) 120.00 0.001471 0.04 120.04 |
|
177. A(C 19,C 20,C 40) 122.53 0.000963 0.15 122.68 |
|
178. A(C 20,C 21,C 22) 122.30 0.000479 -0.06 122.24 |
|
179. A(C 22,C 21,H 66) 117.99 -0.000371 0.07 118.06 |
|
180. A(C 20,C 21,H 66) 119.66 -0.000121 -0.01 119.65 |
|
181. A(C 21,C 22,C 23) 120.85 -0.002429 -0.27 120.58 |
|
182. A(C 23,C 22,C 42) 120.67 0.002376 0.18 120.85 |
|
183. A(C 21,C 22,C 42) 118.40 0.000028 0.09 118.49 |
|
184. A(C 22,C 23,C 24) 121.17 -0.000046 -0.14 121.03 |
|
185. A(C 24,C 23,H 67) 119.49 -0.000040 0.12 119.62 |
|
186. A(C 22,C 23,H 67) 119.17 0.000033 0.05 119.22 |
|
187. A(C 23,C 24,C 29) 118.93 -0.001040 0.18 119.11 |
|
188. A(C 23,C 24,C 25) 122.07 0.000657 -0.30 121.76 |
|
189. A(C 25,C 24,C 29) 118.87 0.000344 0.13 118.99 |
|
190. A(C 24,C 25,C 26) 121.12 -0.000361 -0.11 121.01 |
|
191. A(C 26,C 25,H 68) 120.47 0.000074 0.05 120.52 |
|
192. A(C 24,C 25,H 68) 118.29 0.000240 0.05 118.34 |
|
193. A(C 25,C 26,C 27) 120.27 -0.000485 0.04 120.31 |
|
194. A(C 27,C 26,H 69) 119.27 0.000608 0.09 119.37 |
|
195. A(C 25,C 26,H 69) 120.45 -0.000128 -0.14 120.30 |
|
196. A(C 26,C 27,C 28) 118.85 -0.000672 0.05 118.90 |
|
197. A(C 0,C 27,C 28) 117.78 -0.002919 -0.09 117.69 |
|
198. A(C 0,C 27,C 26) 122.93 0.003473 0.02 122.95 |
|
199. A(C 29,C 28,C 33) 121.48 -0.004233 0.20 121.67 |
|
200. A(C 27,C 28,C 33) 116.24 0.002297 -0.07 116.17 |
|
201. A(C 27,C 28,C 29) 121.80 0.001741 -0.15 121.65 |
|
202. A(C 28,C 29,C 30) 120.95 -0.001053 -0.07 120.88 |
|
203. A(C 24,C 29,C 30) 120.46 0.001744 0.01 120.47 |
|
204. A(C 24,C 29,C 28) 118.16 -0.000823 0.06 118.22 |
|
205. A(C 31,C 30,C 42) 120.00 -0.001785 -0.03 119.97 |
|
206. A(C 29,C 30,C 42) 119.31 -0.000120 -0.25 119.06 |
|
207. A(C 29,C 30,C 31) 120.40 0.001979 0.26 120.67 |
|
208. A(C 32,C 31,C 34) 122.30 0.007052 -0.11 122.19 |
|
209. A(C 30,C 31,C 34) 118.24 -0.001609 0.09 118.33 |
|
210. A(C 30,C 31,C 32) 119.31 -0.005359 -0.02 119.29 |
|
211. A(C 31,C 32,C 33) 122.95 0.006354 -0.10 122.85 |
|
212. A(C 5,C 32,C 33) 118.96 0.008195 -0.59 118.37 |
|
213. A(C 5,C 32,C 31) 110.07 -0.016806 -0.01 110.06 |
|
214. A(C 28,C 33,C 32) 113.64 0.001637 -0.20 113.44 |
|
215. A(C 2,C 33,C 32) 111.85 -0.004372 0.04 111.89 |
|
216. A(C 2,C 33,C 28) 105.08 -0.001565 0.03 105.11 |
|
217. A(C 32,C 33,H 70) 109.19 -0.000567 -0.22 108.97 |
|
218. A(C 28,C 33,H 70) 109.31 0.001685 -0.12 109.18 |
|
219. A(C 2,C 33,H 70) 107.55 0.003398 0.59 108.13 |
|
220. A(C 35,C 34,C 36) 117.92 -0.003922 -0.03 117.89 |
|
221. A(C 31,C 34,C 36) 120.70 -0.001427 -0.16 120.54 |
|
222. A(C 31,C 34,C 35) 120.93 0.005426 0.16 121.09 |
|
223. A(C 10,C 35,C 34) 121.31 0.006734 -0.26 121.05 |
|
224. A(C 6,C 35,C 34) 111.52 -0.017796 -0.26 111.26 |
|
225. A(C 6,C 35,C 10) 122.98 0.009569 0.35 123.33 |
|
226. A(C 37,C 36,C 41) 120.19 -0.001006 -0.06 120.14 |
|
227. A(C 34,C 36,C 41) 119.89 -0.000980 0.01 119.90 |
|
228. A(C 34,C 36,C 37) 119.92 0.001986 0.11 120.03 |
|
229. A(C 36,C 37,C 38) 119.01 -0.000066 -0.07 118.94 |
|
230. A(C 11,C 37,C 38) 120.61 0.000677 0.16 120.77 |
|
231. A(C 11,C 37,C 36) 119.91 -0.000694 -0.17 119.74 |
|
232. A(C 37,C 38,C 39) 120.03 -0.000614 0.04 120.07 |
|
233. A(C 14,C 38,C 39) 119.30 0.000692 -0.01 119.28 |
|
234. A(C 14,C 38,C 37) 120.51 -0.000108 -0.08 120.43 |
|
235. A(C 38,C 39,C 40) 119.95 0.000710 0.07 120.02 |
|
236. A(C 17,C 39,C 40) 120.09 -0.000440 -0.14 119.94 |
|
237. A(C 17,C 39,C 38) 119.75 -0.000270 0.05 119.80 |
|
238. A(C 39,C 40,C 41) 120.11 0.002225 -0.04 120.07 |
|
239. A(C 20,C 40,C 41) 119.55 -0.000272 0.04 119.59 |
|
240. A(C 20,C 40,C 39) 120.22 -0.001959 -0.01 120.21 |
|
241. A(C 40,C 41,C 42) 120.38 -0.001802 -0.08 120.30 |
|
242. A(C 36,C 41,C 42) 119.33 0.003016 0.05 119.37 |
|
243. A(C 36,C 41,C 40) 120.25 -0.001237 0.05 120.31 |
|
244. A(C 30,C 42,C 41) 121.60 0.002816 -0.02 121.58 |
|
245. A(C 22,C 42,C 41) 119.24 0.000063 0.00 119.25 |
|
246. A(C 22,C 42,C 30) 119.15 -0.002883 0.02 119.17 |
|
247. D(C 2,C 1,C 0,C 27) 2.89 0.000621 -0.22 2.67 |
|
248. D(H 44,C 1,C 0,C 27) -172.28 0.002695 0.22 -172.06 |
|
249. D(H 44,C 1,C 0,H 43) 1.82 0.000583 -0.03 1.79 |
|
250. D(C 2,C 1,C 0,H 43) 176.99 -0.001491 -0.47 176.51 |
|
251. D(C 3,C 2,C 1,H 44) -19.78 0.001716 0.20 -19.58 |
|
252. D(C 33,C 2,C 1,C 0) 40.47 0.002189 0.21 40.68 |
|
253. D(C 33,C 2,C 1,H 44) -144.19 0.000179 -0.22 -144.41 |
|
254. D(H 45,C 2,C 1,H 44) 101.74 -0.000631 0.21 101.94 |
|
255. D(H 45,C 2,C 1,C 0) -73.60 0.001379 0.64 -72.96 |
|
256. D(C 3,C 2,C 1,C 0) 164.88 0.003726 0.63 165.51 |
|
257. D(H 46,C 3,C 2,C 33) 177.79 -0.000910 -1.13 176.66 |
|
258. D(C 4,C 3,C 2,C 33) -60.14 -0.004127 -0.97 -61.11 |
|
259. D(C 4,C 3,C 2,C 1) 178.33 -0.003782 -1.41 176.92 |
|
260. D(H 47,C 3,C 2,C 33) 58.52 -0.001237 -1.29 57.23 |
|
261. D(H 46,C 3,C 2,C 1) 56.26 -0.000566 -1.57 54.69 |
|
262. D(H 47,C 3,C 2,H 45) 175.45 -0.001060 -1.92 173.53 |
|
263. D(C 4,C 3,C 2,H 45) 56.79 -0.003949 -1.59 55.20 |
|
264. D(H 47,C 3,C 2,C 1) -63.01 -0.000893 -1.73 -64.75 |
|
265. D(H 46,C 3,C 2,H 45) -65.28 -0.000733 -1.75 -67.03 |
|
266. D(H 48,C 4,C 3,C 2) -53.43 0.000152 -0.67 -54.10 |
|
267. D(C 5,C 4,C 3,C 2) 67.52 0.007177 0.10 67.62 |
|
268. D(H 48,C 4,C 3,H 47) -172.58 -0.001963 -0.50 -173.08 |
|
269. D(H 49,C 4,C 3,C 2) -174.48 0.000156 -1.21 -175.69 |
|
270. D(H 49,C 4,C 3,H 46) -52.80 -0.001505 -1.25 -54.05 |
|
271. D(H 49,C 4,C 3,H 47) 66.37 -0.001959 -1.05 65.32 |
|
272. D(C 5,C 4,C 3,H 46) -170.80 0.005516 0.07 -170.73 |
|
273. D(C 5,C 4,C 3,H 47) -51.63 0.005062 0.27 -51.36 |
|
274. D(H 48,C 4,C 3,H 46) 68.25 -0.001509 -0.70 67.55 |
|
275. D(C 6,C 5,C 4,H 48) -87.06 -0.003662 -0.42 -87.49 |
|
276. D(C 6,C 5,C 4,H 49) 34.55 0.000050 -0.02 34.52 |
|
277. D(C 6,C 5,C 4,C 3) 154.06 -0.003073 -0.73 153.33 |
|
278. D(C 32,C 5,C 4,H 48) 57.58 -0.002787 0.74 58.33 |
|
279. D(C 32,C 5,C 4,H 49) 179.20 0.000925 1.14 180.34 |
|
280. D(C 32,C 5,C 4,C 3) -61.29 -0.002198 0.44 -60.85 |
|
281. D(C 35,C 6,C 5,C 4) 81.69 -0.020723 1.77 83.46 |
|
282. D(C 35,C 6,C 5,C 32) -62.43 -0.017333 -0.15 -62.59 |
|
283. D(C 7,C 6,C 5,C 4) -128.45 -0.024106 4.32 -124.14 |
|
284. D(C 7,C 6,C 5,C 32) 87.43 -0.020715 2.40 89.82 |
|
285. D(H 51,C 7,C 6,C 35) 52.48 -0.001674 3.80 56.28 |
|
286. D(H 50,C 7,C 6,C 5) 26.37 0.002305 1.72 28.09 |
|
287. D(C 8,C 7,C 6,C 35) -67.04 -0.001302 2.80 -64.24 |
|
288. D(C 8,C 7,C 6,C 5) 142.14 -0.000658 0.58 142.72 |
|
289. D(H 51,C 7,C 6,C 5) -98.34 -0.001030 1.58 -96.76 |
|
290. D(H 50,C 7,C 6,C 35) 177.19 0.001660 3.94 181.12 |
|
291. D(H 53,C 8,C 7,H 51) -171.16 -0.001719 -1.98 -173.14 |
|
292. D(H 53,C 8,C 7,H 50) 67.30 -0.001989 -1.83 65.47 |
|
293. D(H 52,C 8,C 7,H 51) 71.01 -0.000952 -1.94 69.07 |
|
294. D(H 52,C 8,C 7,C 6) -167.05 0.004128 -0.83 -167.88 |
|
295. D(H 52,C 8,C 7,H 50) -50.53 -0.001222 -1.79 -52.32 |
|
296. D(C 9,C 8,C 7,H 51) -51.49 0.000402 -1.80 -53.30 |
|
297. D(H 53,C 8,C 7,C 6) -49.22 0.003361 -0.87 -50.09 |
|
298. D(C 9,C 8,C 7,H 50) -173.04 0.000132 -1.65 -174.69 |
|
299. D(C 9,C 8,C 7,C 6) 70.45 0.005482 -0.69 69.76 |
|
300. D(H 55,C 9,C 8,H 53) -53.73 -0.002379 -2.01 -55.74 |
|
301. D(H 55,C 9,C 8,C 7) -171.94 -0.004975 -2.20 -174.14 |
|
302. D(H 55,C 9,C 8,H 52) 64.14 -0.002006 -1.93 62.21 |
|
303. D(H 54,C 9,C 8,H 52) -52.26 -0.001721 -2.24 -54.50 |
|
304. D(H 54,C 9,C 8,H 53) -170.13 -0.002094 -2.33 -172.46 |
|
305. D(C 10,C 9,C 8,H 53) 76.27 -0.000245 -1.73 74.54 |
|
306. D(H 54,C 9,C 8,C 7) 71.66 -0.004690 -2.51 69.15 |
|
307. D(C 10,C 9,C 8,H 52) -165.86 0.000128 -1.64 -167.50 |
|
308. D(C 10,C 9,C 8,C 7) -41.94 -0.002841 -1.91 -43.86 |
|
309. D(C 11,C 10,C 9,C 8) 174.55 -0.006560 2.13 176.68 |
|
310. D(C 11,C 10,C 9,H 54) 58.94 -0.002107 2.85 61.79 |
|
311. D(C 35,C 10,C 9,H 55) 134.22 -0.000876 2.63 136.84 |
|
312. D(C 35,C 10,C 9,C 8) 6.65 -0.004836 2.40 9.05 |
|
313. D(C 11,C 10,C 9,H 55) -57.89 -0.002600 2.36 -55.53 |
|
314. D(C 35,C 10,C 9,H 54) -108.96 -0.000384 3.12 -105.84 |
|
315. D(C 37,C 11,C 10,C 35) 10.11 0.001586 -1.30 8.81 |
|
316. D(C 37,C 11,C 10,C 9) -157.59 0.004353 -1.06 -158.65 |
|
317. D(C 12,C 11,C 10,C 35) -163.84 0.001530 0.24 -163.61 |
|
318. D(C 12,C 11,C 10,C 9) 28.46 0.004297 0.47 28.93 |
|
319. D(H 57,C 12,C 11,C 37) 147.18 -0.000144 0.06 147.24 |
|
320. D(H 57,C 12,C 11,C 10) -38.95 -0.000488 -1.52 -40.47 |
|
321. D(H 56,C 12,C 11,C 37) -97.33 0.000457 0.29 -97.04 |
|
322. D(H 56,C 12,C 11,C 10) 76.54 0.000113 -1.29 75.26 |
|
323. D(C 13,C 12,C 11,C 37) 23.34 -0.000046 0.08 23.42 |
|
324. D(C 13,C 12,C 11,C 10) -162.79 -0.000390 -1.50 -164.28 |
|
325. D(H 59,C 13,C 12,H 56) -25.75 0.000276 0.31 -25.44 |
|
326. D(H 58,C 13,C 12,H 57) -25.77 -0.000041 0.43 -25.34 |
|
327. D(H 58,C 13,C 12,H 56) -142.08 0.000111 0.36 -141.72 |
|
328. D(H 58,C 13,C 12,C 11) 98.85 0.000690 0.51 99.36 |
|
329. D(H 59,C 13,C 12,C 11) -144.83 0.000855 0.46 -144.37 |
|
330. D(C 14,C 13,C 12,H 57) -147.47 0.000062 0.55 -146.92 |
|
331. D(C 14,C 13,C 12,H 56) 96.22 0.000214 0.48 96.70 |
|
332. D(H 59,C 13,C 12,H 57) 90.56 0.000124 0.38 90.94 |
|
333. D(C 14,C 13,C 12,C 11) -22.85 0.000793 0.63 -22.23 |
|
334. D(C 38,C 14,C 13,H 58) -110.92 -0.001014 -1.10 -112.02 |
|
335. D(C 38,C 14,C 13,H 59) 134.29 -0.001030 -1.07 133.23 |
|
336. D(C 15,C 14,C 13,H 58) 66.28 -0.000866 -0.85 65.43 |
|
337. D(C 15,C 14,C 13,H 59) -48.51 -0.000883 -0.81 -49.32 |
|
338. D(C 38,C 14,C 13,C 12) 12.22 -0.000857 -1.13 11.09 |
|
339. D(C 15,C 14,C 13,C 12) -170.59 -0.000710 -0.87 -171.46 |
|
340. D(H 60,C 15,C 14,C 38) 178.83 0.000020 0.00 178.83 |
|
341. D(H 60,C 15,C 14,C 13) 1.56 -0.000090 -0.25 1.30 |
|
342. D(C 16,C 15,C 14,C 38) -1.68 -0.000072 -0.19 -1.87 |
|
343. D(C 16,C 15,C 14,C 13) -178.96 -0.000182 -0.44 -179.40 |
|
344. D(H 61,C 16,C 15,C 14) -178.51 0.000113 0.03 -178.47 |
|
345. D(C 17,C 16,C 15,H 60) -178.23 -0.000000 -0.10 -178.33 |
|
346. D(C 17,C 16,C 15,C 14) 2.29 0.000091 0.09 2.38 |
|
347. D(H 61,C 16,C 15,H 60) 0.98 0.000021 -0.16 0.82 |
|
348. D(C 39,C 17,C 16,H 61) -178.86 -0.000024 0.17 -178.70 |
|
349. D(C 39,C 17,C 16,C 15) 0.35 -0.000003 0.11 0.46 |
|
350. D(C 18,C 17,C 16,H 61) 1.92 0.000156 0.20 2.12 |
|
351. D(C 18,C 17,C 16,C 15) -178.87 0.000178 0.14 -178.72 |
|
352. D(H 63,C 18,C 17,C 39) 129.67 0.000359 0.41 130.08 |
|
353. D(H 62,C 18,C 17,C 39) -116.33 0.000312 0.41 -115.91 |
|
354. D(H 62,C 18,C 17,C 16) 62.86 0.000124 0.39 63.24 |
|
355. D(H 63,C 18,C 17,C 16) -51.15 0.000171 0.38 -50.77 |
|
356. D(C 19,C 18,C 17,C 39) 6.01 0.000412 0.53 6.54 |
|
357. D(C 19,C 18,C 17,C 16) -174.81 0.000224 0.50 -174.31 |
|
358. D(H 65,C 19,C 18,H 63) 120.64 -0.000217 -0.43 120.21 |
|
359. D(H 65,C 19,C 18,C 17) -116.67 -0.000236 -0.56 -117.23 |
|
360. D(H 64,C 19,C 18,H 63) 4.51 -0.000141 -0.42 4.09 |
|
361. D(H 64,C 19,C 18,H 62) -111.61 -0.000118 -0.42 -112.03 |
|
362. D(H 64,C 19,C 18,C 17) 127.20 -0.000161 -0.55 126.65 |
|
363. D(C 20,C 19,C 18,H 63) -118.20 -0.000044 -0.29 -118.48 |
|
364. D(H 65,C 19,C 18,H 62) 4.52 -0.000194 -0.43 4.09 |
|
365. D(C 20,C 19,C 18,H 62) 125.69 -0.000021 -0.28 125.40 |
|
366. D(C 20,C 19,C 18,C 17) 4.49 -0.000063 -0.41 4.08 |
|
367. D(C 40,C 20,C 19,H 65) 110.32 0.000060 0.38 110.70 |
|
368. D(C 40,C 20,C 19,H 64) -135.63 -0.000016 0.38 -135.25 |
|
369. D(C 40,C 20,C 19,C 18) -12.08 -0.000175 0.24 -11.84 |
|
370. D(C 21,C 20,C 19,H 65) -67.42 -0.000030 0.31 -67.11 |
|
371. D(C 21,C 20,C 19,H 64) 46.64 -0.000105 0.31 46.94 |
|
372. D(C 21,C 20,C 19,C 18) 170.18 -0.000264 0.16 170.35 |
|
373. D(C 22,C 21,C 20,C 19) 174.09 -0.000441 0.13 174.22 |
|
374. D(H 66,C 21,C 20,C 40) 178.74 -0.000168 -0.07 178.67 |
|
375. D(H 66,C 21,C 20,C 19) -3.46 -0.000090 0.00 -3.46 |
|
376. D(C 22,C 21,C 20,C 40) -3.70 -0.000519 0.06 -3.65 |
|
377. D(C 42,C 22,C 21,H 66) 178.91 -0.000003 0.31 179.21 |
|
378. D(C 42,C 22,C 21,C 20) 1.31 0.000336 0.18 1.49 |
|
379. D(C 23,C 22,C 21,H 66) 2.17 0.000414 0.29 2.46 |
|
380. D(C 23,C 22,C 21,C 20) -175.42 0.000754 0.16 -175.26 |
|
381. D(H 67,C 23,C 22,C 42) -179.22 0.000671 0.35 -178.87 |
|
382. D(H 67,C 23,C 22,C 21) -2.56 0.000162 0.36 -2.20 |
|
383. D(C 24,C 23,C 22,C 42) -3.91 -0.000077 -0.19 -4.10 |
|
384. D(C 24,C 23,C 22,C 21) 172.76 -0.000585 -0.18 172.58 |
|
385. D(C 29,C 24,C 23,H 67) -180.00 -0.000487 -0.16 -180.15 |
|
386. D(C 29,C 24,C 23,C 22) 4.70 0.000259 0.38 5.08 |
|
387. D(C 25,C 24,C 23,H 67) 4.25 0.000121 -0.06 4.19 |
|
388. D(C 25,C 24,C 23,C 22) -171.06 0.000868 0.47 -170.58 |
|
389. D(H 68,C 25,C 24,C 29) 176.24 -0.000113 0.05 176.29 |
|
390. D(H 68,C 25,C 24,C 23) -8.00 -0.000778 -0.04 -8.04 |
|
391. D(C 26,C 25,C 24,C 29) -7.75 -0.000894 -0.25 -8.00 |
|
392. D(C 26,C 25,C 24,C 23) 168.01 -0.001559 -0.34 167.67 |
|
393. D(H 69,C 26,C 25,H 68) 1.13 0.000158 0.04 1.17 |
|
394. D(H 69,C 26,C 25,C 24) -174.80 0.000950 0.33 -174.47 |
|
395. D(C 27,C 26,C 25,H 68) 179.81 -0.000110 0.01 179.82 |
|
396. D(C 27,C 26,C 25,C 24) 3.89 0.000682 0.29 4.18 |
|
397. D(C 28,C 27,C 26,H 69) -176.29 0.000064 -0.20 -176.49 |
|
398. D(C 28,C 27,C 26,C 25) 5.01 0.000338 -0.17 4.85 |
|
399. D(C 0,C 27,C 26,H 69) 11.51 0.001345 -0.09 11.41 |
|
400. D(C 0,C 27,C 26,C 25) -167.19 0.001619 -0.06 -167.25 |
|
401. D(C 28,C 27,C 0,H 43) 165.01 0.000216 0.42 165.43 |
|
402. D(C 28,C 27,C 0,C 1) -20.70 -0.001847 0.16 -20.54 |
|
403. D(C 26,C 27,C 0,H 43) -22.70 -0.000894 0.32 -22.38 |
|
404. D(C 26,C 27,C 0,C 1) 151.59 -0.002958 0.06 151.65 |
|
405. D(C 33,C 28,C 27,C 26) 177.65 0.000329 0.24 177.89 |
|
406. D(C 33,C 28,C 27,C 0) -9.74 -0.000394 0.15 -9.59 |
|
407. D(C 29,C 28,C 27,C 26) -10.21 -0.001592 -0.02 -10.24 |
|
408. D(C 29,C 28,C 27,C 0) 162.40 -0.002315 -0.11 162.29 |
|
409. D(C 30,C 29,C 28,C 33) 5.49 0.000935 0.06 5.55 |
|
410. D(C 30,C 29,C 28,C 27) -166.24 0.002416 0.38 -165.86 |
|
411. D(C 24,C 29,C 28,C 33) 178.00 -0.000077 -0.25 177.76 |
|
412. D(C 24,C 29,C 28,C 27) 6.28 0.001405 0.07 6.35 |
|
413. D(C 30,C 29,C 24,C 25) 175.22 -0.001292 -0.21 175.01 |
|
414. D(C 30,C 29,C 24,C 23) -0.68 -0.000718 -0.15 -0.83 |
|
415. D(C 28,C 29,C 24,C 25) 2.66 -0.000069 0.06 2.72 |
|
416. D(C 28,C 29,C 24,C 23) -173.23 0.000504 0.12 -173.11 |
|
417. D(C 42,C 30,C 29,C 28) 168.22 -0.000475 -0.51 167.71 |
|
418. D(C 42,C 30,C 29,C 24) -4.12 0.000757 -0.22 -4.34 |
|
419. D(C 31,C 30,C 29,C 28) -5.64 -0.001153 -0.07 -5.71 |
|
420. D(C 31,C 30,C 29,C 24) -177.98 0.000078 0.22 -177.76 |
|
421. D(C 34,C 31,C 30,C 42) -1.26 -0.000150 -0.62 -1.87 |
|
422. D(C 34,C 31,C 30,C 29) 172.56 0.000637 -1.02 171.54 |
|
423. D(C 32,C 31,C 30,C 42) -176.88 -0.001670 0.60 -176.28 |
|
424. D(C 32,C 31,C 30,C 29) -3.06 -0.000882 0.20 -2.86 |
|
425. D(C 33,C 32,C 31,C 34) -163.38 0.002399 0.88 -162.50 |
|
426. D(C 33,C 32,C 31,C 30) 12.05 0.003558 -0.36 11.69 |
|
427. D(C 5,C 32,C 31,C 34) -15.04 0.000120 -0.67 -15.71 |
|
428. D(C 5,C 32,C 31,C 30) 160.40 0.001279 -1.91 158.49 |
|
429. D(C 33,C 32,C 5,C 6) -162.06 0.002455 -0.65 -162.71 |
|
430. D(C 33,C 32,C 5,C 4) 49.14 0.004699 -1.38 47.76 |
|
431. D(C 31,C 32,C 5,C 6) 48.16 0.004850 0.56 48.72 |
|
432. D(C 31,C 32,C 5,C 4) -100.64 0.007094 -0.17 -100.81 |
|
433. D(H 70,C 33,C 32,C 5) 80.34 0.002809 2.31 82.65 |
|
434. D(C 28,C 33,C 32,C 31) -11.64 -0.004107 0.28 -11.35 |
|
435. D(C 28,C 33,C 32,C 5) -157.35 0.005693 1.67 -155.68 |
|
436. D(C 2,C 33,C 32,C 5) -38.57 0.001662 1.62 -36.95 |
|
437. D(H 70,C 33,C 28,C 29) 124.96 0.002067 -0.69 124.27 |
|
438. D(H 70,C 33,C 28,C 27) -62.87 0.000658 -0.96 -63.83 |
|
439. D(C 32,C 33,C 28,C 29) 2.72 0.000425 -0.07 2.64 |
|
440. D(C 32,C 33,C 28,C 27) 174.88 -0.000984 -0.34 174.54 |
|
441. D(C 2,C 33,C 28,C 29) -119.87 0.005971 -0.06 -119.93 |
|
442. D(C 2,C 33,C 28,C 27) 52.29 0.004562 -0.32 51.97 |
|
443. D(H 70,C 33,C 2,H 45) 165.84 -0.000710 0.27 166.11 |
|
444. D(H 70,C 33,C 2,C 3) -76.82 -0.004557 -0.10 -76.92 |
|
445. D(H 70,C 33,C 2,C 1) 51.28 -0.000326 0.23 51.51 |
|
446. D(C 32,C 33,C 2,H 45) -74.27 -0.001820 0.44 -73.84 |
|
447. D(C 32,C 33,C 2,C 3) 43.06 -0.005668 0.06 43.13 |
|
448. D(C 2,C 33,C 32,C 31) 107.14 -0.008138 0.24 107.38 |
|
449. D(C 32,C 33,C 2,C 1) 171.16 -0.001436 0.40 171.56 |
|
450. D(C 28,C 33,C 2,H 45) 49.46 -0.003431 0.13 49.59 |
|
451. D(C 28,C 33,C 2,C 3) 166.80 -0.007279 -0.25 166.55 |
|
452. D(H 70,C 33,C 32,C 31) -133.95 -0.006991 0.93 -133.02 |
|
453. D(C 28,C 33,C 2,C 1) -65.10 -0.003047 0.09 -65.02 |
|
454. D(C 36,C 34,C 31,C 32) -179.82 0.000661 -0.16 -179.98 |
|
455. D(C 36,C 34,C 31,C 30) 4.70 -0.000317 1.13 5.82 |
|
456. D(C 35,C 34,C 31,C 32) -7.63 0.001022 -0.25 -7.88 |
|
457. D(C 35,C 34,C 31,C 30) 176.88 0.000045 1.04 177.92 |
|
458. D(C 10,C 35,C 34,C 31) -160.42 0.001867 0.84 -159.58 |
|
459. D(C 6,C 35,C 34,C 36) 169.58 0.000365 0.74 170.32 |
|
460. D(C 6,C 35,C 34,C 31) -2.82 -0.000151 0.87 -1.95 |
|
461. D(C 34,C 35,C 10,C 11) -17.87 -0.004307 0.12 -17.76 |
|
462. D(C 34,C 35,C 10,C 9) 150.55 -0.005222 -0.03 150.52 |
|
463. D(C 6,C 35,C 10,C 11) -172.88 0.004142 0.17 -172.71 |
|
464. D(C 6,C 35,C 10,C 9) -4.45 0.003226 0.02 -4.43 |
|
465. D(C 34,C 35,C 6,C 7) -118.88 0.007698 -2.08 -120.96 |
|
466. D(C 34,C 35,C 6,C 5) 35.85 0.003766 -0.61 35.24 |
|
467. D(C 10,C 35,C 6,C 7) 38.28 0.004747 -2.22 36.06 |
|
468. D(C 10,C 35,C 34,C 36) 11.98 0.002382 0.71 12.69 |
|
469. D(C 10,C 35,C 6,C 5) -166.99 0.000815 -0.75 -167.73 |
|
470. D(C 41,C 36,C 34,C 35) -178.53 -0.000486 -0.79 -179.32 |
|
471. D(C 41,C 36,C 34,C 31) -6.11 0.000574 -0.84 -6.95 |
|
472. D(C 37,C 36,C 34,C 35) 1.48 0.000961 -0.37 1.11 |
|
473. D(C 37,C 36,C 34,C 31) 173.89 0.002021 -0.42 173.48 |
|
474. D(C 38,C 37,C 36,C 34) 179.00 -0.000914 -0.37 178.63 |
|
475. D(C 11,C 37,C 36,C 41) 171.17 -0.000092 -0.41 170.76 |
|
476. D(C 11,C 37,C 36,C 34) -8.83 -0.001543 -0.89 -9.73 |
|
477. D(C 38,C 37,C 11,C 12) -11.15 -0.000141 -0.44 -11.59 |
|
478. D(C 38,C 37,C 11,C 10) 175.05 -0.000504 1.05 176.10 |
|
479. D(C 36,C 37,C 11,C 12) 176.82 0.000559 0.09 176.91 |
|
480. D(C 38,C 37,C 36,C 41) -0.99 0.000537 0.11 -0.88 |
|
481. D(C 36,C 37,C 11,C 10) 3.01 0.000196 1.59 4.59 |
|
482. D(C 39,C 38,C 37,C 36) -4.48 -0.000257 -0.07 -4.55 |
|
483. D(C 39,C 38,C 37,C 11) -176.59 0.000488 0.47 -176.13 |
|
484. D(C 14,C 38,C 37,C 36) 170.89 -0.000660 -0.52 170.37 |
|
485. D(C 14,C 38,C 37,C 11) -1.21 0.000084 0.01 -1.20 |
|
486. D(C 39,C 38,C 14,C 15) -1.50 -0.000160 0.09 -1.41 |
|
487. D(C 39,C 38,C 14,C 13) 175.63 -0.000033 0.36 175.99 |
|
488. D(C 37,C 38,C 14,C 15) -176.91 0.000300 0.55 -176.36 |
|
489. D(C 37,C 38,C 14,C 13) 0.22 0.000427 0.82 1.04 |
|
490. D(C 40,C 39,C 38,C 14) -170.69 0.000299 0.37 -170.31 |
|
491. D(C 17,C 39,C 38,C 37) 179.52 -0.000160 -0.35 179.17 |
|
492. D(C 17,C 39,C 38,C 14) 4.09 0.000275 0.11 4.19 |
|
493. D(C 40,C 39,C 17,C 18) -9.59 -0.000393 -0.50 -10.09 |
|
494. D(C 40,C 39,C 17,C 16) 171.25 -0.000184 -0.47 170.78 |
|
495. D(C 38,C 39,C 17,C 18) 175.64 -0.000429 -0.23 175.41 |
|
496. D(C 40,C 39,C 38,C 37) 4.75 -0.000135 -0.08 4.67 |
|
497. D(C 38,C 39,C 17,C 16) -3.52 -0.000220 -0.21 -3.73 |
|
498. D(C 41,C 40,C 20,C 21) 3.00 -0.000049 -0.28 2.72 |
|
499. D(C 41,C 40,C 20,C 19) -174.68 -0.000055 -0.34 -175.02 |
|
500. D(C 39,C 40,C 20,C 21) -173.14 -0.000044 -0.11 -173.25 |
|
501. D(C 39,C 40,C 20,C 19) 9.18 -0.000050 -0.17 9.01 |
|
502. D(C 41,C 40,C 39,C 38) 0.54 0.000347 0.21 0.75 |
|
503. D(C 41,C 40,C 39,C 17) -174.22 0.000363 0.48 -173.74 |
|
504. D(C 20,C 40,C 39,C 38) 176.66 0.000244 0.05 176.70 |
|
505. D(C 20,C 40,C 39,C 17) 1.90 0.000260 0.32 2.22 |
|
506. D(C 42,C 41,C 40,C 39) 176.16 0.000484 0.11 176.27 |
|
507. D(C 42,C 41,C 40,C 20) 0.01 0.000653 0.28 0.29 |
|
508. D(C 36,C 41,C 40,C 39) -6.06 -0.000119 -0.18 -6.24 |
|
509. D(C 36,C 41,C 40,C 20) 177.80 0.000050 -0.01 177.78 |
|
510. D(C 42,C 41,C 36,C 37) -175.91 -0.001218 -0.27 -176.18 |
|
511. D(C 42,C 41,C 36,C 34) 4.10 0.000232 0.16 4.26 |
|
512. D(C 40,C 41,C 36,C 37) 6.29 -0.000516 0.02 6.31 |
|
513. D(C 40,C 41,C 36,C 34) -173.71 0.000934 0.45 -173.26 |
|
514. D(C 30,C 42,C 41,C 36) -0.68 -0.000566 0.29 -0.39 |
|
515. D(C 22,C 42,C 41,C 40) -2.35 -0.000727 -0.05 -2.40 |
|
516. D(C 22,C 42,C 41,C 36) 179.85 -0.000037 0.26 180.11 |
|
517. D(C 41,C 42,C 30,C 31) -0.67 0.000768 -0.04 -0.71 |
|
518. D(C 41,C 42,C 30,C 29) -174.55 -0.000143 0.35 -174.20 |
|
519. D(C 22,C 42,C 30,C 31) 178.81 0.000255 -0.01 178.80 |
|
520. D(C 22,C 42,C 30,C 29) 4.92 -0.000656 0.38 5.30 |
|
521. D(C 41,C 42,C 22,C 23) 178.47 -0.000327 -0.16 178.31 |
|
522. D(C 41,C 42,C 22,C 21) 1.72 0.000253 -0.18 1.54 |
|
523. D(C 30,C 42,C 22,C 23) -1.02 0.000159 -0.19 -1.22 |
|
524. D(C 30,C 42,C 41,C 40) 177.12 -0.001256 -0.02 177.10 |
|
525. D(C 30,C 42,C 22,C 21) -177.76 0.000738 -0.22 -177.98 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 24 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.920081 -2.411521 4.446584 |
|
C 5.834328 -1.406517 3.578312 |
|
C 7.095071 -0.723840 3.126628 |
|
C 6.999683 0.172622 1.904466 |
|
C 8.365548 0.818475 1.674506 |
|
C 9.262727 -0.330602 1.274576 |
|
C 10.447421 -0.199651 0.449336 |
|
C 10.733375 -0.927907 -0.813919 |
|
C 11.426574 0.200135 -1.592492 |
|
C 12.797970 0.529732 -1.008226 |
|
C 12.795401 0.607506 0.492290 |
|
C 13.961748 0.828384 1.255069 |
|
C 15.087966 1.618945 0.642567 |
|
C 16.438412 1.509616 1.345203 |
|
C 16.377196 1.088803 2.783002 |
|
C 17.550353 1.148258 3.517893 |
|
C 17.570303 0.764938 4.841444 |
|
C 16.429879 0.266819 5.449292 |
|
C 16.536372 -0.098197 6.901808 |
|
C 15.310098 -0.771171 7.520230 |
|
C 14.178258 -1.074988 6.580425 |
|
C 13.162700 -1.851610 7.056804 |
|
C 11.997590 -2.102975 6.311191 |
|
C 10.942669 -2.819099 6.867718 |
|
C 9.731291 -2.943611 6.200231 |
|
C 8.591605 -3.496414 6.825536 |
|
C 7.358924 -3.389462 6.257640 |
|
C 7.210569 -2.799666 4.990274 |
|
C 8.351831 -2.421400 4.285083 |
|
C 9.609173 -2.417931 4.879967 |
|
C 10.713515 -1.756575 4.258552 |
|
C 10.583159 -1.190971 2.962504 |
|
C 9.378879 -1.337542 2.272346 |
|
C 8.124829 -1.842697 2.920121 |
|
C 11.689925 -0.359399 2.445438 |
|
C 11.641224 0.196152 1.138352 |
|
C 12.878285 -0.235343 3.164255 |
|
C 13.993281 0.458549 2.591833 |
|
C 15.210071 0.600102 3.373173 |
|
C 15.250787 0.143715 4.708622 |
|
C 14.115507 -0.555761 5.269005 |
|
C 12.978769 -0.795341 4.482409 |
|
C 11.895328 -1.549521 5.002623 |
|
H 5.035873 -2.892546 4.839855 |
|
H 4.886120 -1.009239 3.250559 |
|
H 7.465612 -0.107589 3.963696 |
|
H 6.222555 0.925772 2.043464 |
|
H 6.745425 -0.429370 1.027043 |
|
H 8.692713 1.326242 2.593916 |
|
H 8.333881 1.532838 0.851792 |
|
H 9.804859 -1.195514 -1.318823 |
|
H 11.361730 -1.821923 -0.720896 |
|
H 11.538296 -0.057009 -2.646286 |
|
H 10.780739 1.081786 -1.527912 |
|
H 13.442482 -0.333559 -1.221305 |
|
H 13.226634 1.395287 -1.511402 |
|
H 14.764553 2.666323 0.664997 |
|
H 15.218012 1.342804 -0.402513 |
|
H 17.080256 0.791325 0.821651 |
|
H 16.943265 2.477073 1.285013 |
|
H 18.453024 1.510109 3.046866 |
|
H 18.485484 0.838757 5.411726 |
|
H 16.758456 0.822701 7.450273 |
|
H 17.410933 -0.744473 7.021525 |
|
H 15.609445 -1.706438 8.000552 |
|
H 14.906867 -0.133963 8.314249 |
|
H 13.227297 -2.264273 8.054228 |
|
H 11.042810 -3.212113 7.869101 |
|
H 8.709251 -3.946677 7.800952 |
|
H 6.482490 -3.737582 6.786429 |
|
H 7.670954 -2.611295 2.271978 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.187332 -4.557114 8.402827 |
|
1 C 6.0000 0 12.011 11.025281 -2.657932 6.762029 |
|
2 C 6.0000 0 12.011 13.407742 -1.367860 5.908471 |
|
3 C 6.0000 0 12.011 13.227484 0.326208 3.598919 |
|
4 C 6.0000 0 12.011 15.808595 1.546694 3.164358 |
|
5 C 6.0000 0 12.011 17.504018 -0.624748 2.408600 |
|
6 C 6.0000 0 12.011 19.742764 -0.377287 0.849122 |
|
7 C 6.0000 0 12.011 20.283139 -1.753489 -1.538083 |
|
8 C 6.0000 0 12.011 21.593095 0.378200 -3.009373 |
|
9 C 6.0000 0 12.011 24.184658 1.001048 -1.905272 |
|
10 C 6.0000 0 12.011 24.179804 1.148019 0.930293 |
|
11 C 6.0000 0 12.011 26.383880 1.565418 2.371736 |
|
12 C 6.0000 0 12.011 28.512124 3.059363 1.214275 |
|
13 C 6.0000 0 12.011 31.064096 2.852761 2.542066 |
|
14 C 6.0000 0 12.011 30.948415 2.057539 5.259111 |
|
15 C 6.0000 0 12.011 33.165361 2.169894 6.647855 |
|
16 C 6.0000 0 12.011 33.203061 1.445523 9.149004 |
|
17 C 6.0000 0 12.011 31.047971 0.504215 10.297669 |
|
18 C 6.0000 0 12.011 31.249214 -0.185566 13.042527 |
|
19 C 6.0000 0 12.011 28.931891 -1.457302 14.211174 |
|
20 C 6.0000 0 12.011 26.793024 -2.031432 12.435201 |
|
21 C 6.0000 0 12.011 24.873899 -3.499037 13.335427 |
|
22 C 6.0000 0 12.011 22.672159 -3.974046 11.926423 |
|
23 C 6.0000 0 12.011 20.678648 -5.327326 12.978106 |
|
24 C 6.0000 0 12.011 18.389475 -5.562618 11.716739 |
|
25 C 6.0000 0 12.011 16.235780 -6.607264 12.898393 |
|
26 C 6.0000 0 12.011 13.906352 -6.405155 11.825226 |
|
27 C 6.0000 0 12.011 13.626000 -5.290603 9.430252 |
|
28 C 6.0000 0 12.011 15.782673 -4.575783 8.097633 |
|
29 C 6.0000 0 12.011 18.158706 -4.569228 9.221801 |
|
30 C 6.0000 0 12.011 20.245609 -3.319445 8.047497 |
|
31 C 6.0000 0 12.011 19.999271 -2.250610 5.598322 |
|
32 C 6.0000 0 12.011 17.723512 -2.527589 4.294111 |
|
33 C 6.0000 0 12.011 15.353702 -3.482193 5.518229 |
|
34 C 6.0000 0 12.011 22.090756 -0.679165 4.621207 |
|
35 C 6.0000 0 12.011 21.998725 0.370674 2.151174 |
|
36 C 6.0000 0 12.011 24.336432 -0.444734 5.979576 |
|
37 C 6.0000 0 12.011 26.443469 0.866533 4.897855 |
|
38 C 6.0000 0 12.011 28.742868 1.134029 6.374373 |
|
39 C 6.0000 0 12.011 28.819810 0.271583 8.898006 |
|
40 C 6.0000 0 12.011 26.674443 -1.050236 9.956977 |
|
41 C 6.0000 0 12.011 24.526319 -1.502976 8.470526 |
|
42 C 6.0000 0 12.011 22.478913 -2.928171 9.453588 |
|
43 H 1.0000 0 1.008 9.516422 -5.466120 9.146000 |
|
44 H 1.0000 0 1.008 9.233429 -1.907185 6.142665 |
|
45 H 1.0000 0 1.008 14.107962 -0.203313 7.490300 |
|
46 H 1.0000 0 1.008 11.758925 1.749456 3.861587 |
|
47 H 1.0000 0 1.008 12.747007 -0.811391 1.940830 |
|
48 H 1.0000 0 1.008 16.426848 2.506235 4.901792 |
|
49 H 1.0000 0 1.008 15.748754 2.896643 1.609653 |
|
50 H 1.0000 0 1.008 18.528498 -2.259193 -2.492214 |
|
51 H 1.0000 0 1.008 21.470558 -3.442936 -1.362295 |
|
52 H 1.0000 0 1.008 21.804219 -0.107732 -5.000757 |
|
53 H 1.0000 0 1.008 20.372645 2.044278 -2.887335 |
|
54 H 1.0000 0 1.008 25.402610 -0.630335 -2.307932 |
|
55 H 1.0000 0 1.008 24.994717 2.636710 -2.856136 |
|
56 H 1.0000 0 1.008 27.900961 5.038621 1.256662 |
|
57 H 1.0000 0 1.008 28.757874 2.537532 -0.760639 |
|
58 H 1.0000 0 1.008 32.277006 1.495387 1.552696 |
|
59 H 1.0000 0 1.008 32.018130 4.680989 2.428323 |
|
60 H 1.0000 0 1.008 34.871161 2.853692 5.757742 |
|
61 H 1.0000 0 1.008 34.932501 1.585020 10.226680 |
|
62 H 1.0000 0 1.008 31.668892 1.554680 14.078976 |
|
63 H 1.0000 0 1.008 32.901896 -1.406849 13.268759 |
|
64 H 1.0000 0 1.008 29.497577 -3.224701 15.118853 |
|
65 H 1.0000 0 1.008 28.169895 -0.253154 15.711653 |
|
66 H 1.0000 0 1.008 24.995969 -4.278856 15.220285 |
|
67 H 1.0000 0 1.008 20.867887 -6.070015 14.870446 |
|
68 H 1.0000 0 1.008 16.458099 -7.458140 14.741662 |
|
69 H 1.0000 0 1.008 12.250131 -7.063006 12.824492 |
|
70 H 1.0000 0 1.008 14.496002 -4.934633 4.293415 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:28.381 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.57644554244458 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3104152 -0.108310E+03 0.165E-01 0.15 0.0 T |
|
2 -108.2710548 0.393604E-01 0.772E-01 0.19 1.0 T |
|
3 -108.3093786 -0.383238E-01 0.146E-01 0.15 1.0 T |
|
4 -108.3038958 0.548276E-02 0.270E-01 0.17 1.0 T |
|
5 -108.3107211 -0.682532E-02 0.533E-02 0.15 1.0 T |
|
6 -108.3109828 -0.261669E-03 0.157E-02 0.15 1.0 T |
|
7 -108.3109915 -0.866854E-05 0.117E-02 0.15 1.0 T |
|
8 -108.3110011 -0.957796E-05 0.180E-03 0.15 6.6 T |
|
9 -108.3110011 -0.791310E-07 0.601E-04 0.15 19.7 T |
|
10 -108.3110012 -0.251143E-07 0.254E-04 0.15 46.8 T |
|
|
|
*** convergence criteria satisfied after 10 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6524045 -17.7528 |
|
... ... ... ... |
|
94 2.0000 -0.3829172 -10.4197 |
|
95 2.0000 -0.3795321 -10.3276 |
|
96 2.0000 -0.3712111 -10.1012 |
|
97 2.0000 -0.3645521 -9.9200 |
|
98 2.0000 -0.3607391 -9.8162 |
|
99 2.0000 -0.3347967 -9.1103 |
|
100 1.8905 -0.3060956 -8.3293 (HOMO) |
|
101 0.1095 -0.3006820 -8.1820 (LUMO) |
|
102 -0.2697190 -7.3394 |
|
103 -0.2434321 -6.6241 |
|
104 -0.2329564 -6.3391 |
|
105 -0.2277546 -6.1975 |
|
... ... ... |
|
200 0.7563693 20.5819 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0054136 Eh 0.1473 eV |
|
Fermi-level -0.3033888 Eh -8.2556 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.169 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.366%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.916%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.220%) |
|
integral evaluation ... 0 min, 0.021 sec ( 12.216%) |
|
iterations ... 0 min, 0.067 sec ( 39.775%) |
|
molecular gradient ... 0 min, 0.078 sec ( 45.988%) |
|
printout ... 0 min, 0.001 sec ( 0.511%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.403412165240 Eh :: |
|
:: gradient norm 0.132629078876 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.147310395900 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.311001164938 Eh :: |
|
:: -> isotropic ES 0.005997550188 Eh :: |
|
:: -> anisotropic ES 0.012107366096 Eh :: |
|
:: -> anisotropic XC 0.047888638752 Eh :: |
|
:: -> dispersion -0.113617614469 Eh :: |
|
:: repulsion energy 1.907167508640 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.403412165240 Eh | |
|
| GRADIENT NORM 0.132629078876 Eh/α | |
|
| HOMO-LUMO GAP 0.147310395900 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:28.579 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.198 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.197 sec |
|
* ratio c/w: 0.998 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.169 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.169 sec |
|
* ratio c/w: 0.997 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.403412165240 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.403412165 Eh |
|
Current gradient norm .... 0.132629079 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.022507848 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.060950205 -0.018203875 0.004922426 0.007894439 0.009870503 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.321290462 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0472936740 RMS(Int)= 0.4744610470 |
|
Iter 1: RMS(Cart)= 0.0012865837 RMS(Int)= 0.0005140543 |
|
Iter 2: RMS(Cart)= 0.0000667569 RMS(Int)= 0.0000251088 |
|
Iter 3: RMS(Cart)= 0.0000045161 RMS(Int)= 0.0000022435 |
|
Iter 4: RMS(Cart)= 0.0000002969 RMS(Int)= 0.0000001450 |
|
Iter 5: RMS(Cart)= 0.0000000213 RMS(Int)= 0.0000000119 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0017390772 0.0000050000 NO |
|
RMS gradient 0.0044437301 0.0001000000 NO |
|
MAX gradient 0.0346198391 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0880300062 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0119 Max(Angles) 1.86 |
|
Max(Dihed) 5.04 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3309 -0.003724 -0.0020 1.3289 |
|
2. B(C 2,C 1) 1.5032 0.000614 -0.0022 1.5010 |
|
3. B(C 3,C 2) 1.5187 -0.002637 -0.0020 1.5167 |
|
4. B(C 4,C 3) 1.5283 0.000511 -0.0031 1.5252 |
|
5. B(C 5,C 4) 1.5117 0.003450 -0.0017 1.5100 |
|
6. B(C 6,C 5) 1.4497 -0.007443 0.0119 1.4616 |
|
7. B(C 7,C 6) 1.4859 -0.006440 -0.0076 1.4783 |
|
8. B(C 8,C 7) 1.5360 -0.003208 -0.0025 1.5335 |
|
9. B(C 9,C 8) 1.5267 0.001530 -0.0006 1.5261 |
|
10. B(C 10,C 9) 1.5025 -0.006366 -0.0026 1.4999 |
|
11. B(C 11,C 10) 1.4110 0.019452 0.0042 1.4153 |
|
12. B(C 12,C 11) 1.5062 0.002606 0.0011 1.5073 |
|
13. B(C 13,C 12) 1.5262 -0.000465 0.0000 1.5262 |
|
14. B(C 14,C 13) 1.4994 -0.001260 -0.0007 1.4987 |
|
15. B(C 15,C 14) 1.3856 0.003748 0.0008 1.3864 |
|
16. B(C 16,C 15) 1.3781 -0.006704 -0.0013 1.3768 |
|
17. B(C 17,C 16) 1.3850 0.003162 0.0004 1.3854 |
|
18. B(C 18,C 17) 1.5015 -0.000952 -0.0003 1.5011 |
|
19. B(C 19,C 18) 1.5294 -0.001362 -0.0005 1.5289 |
|
20. B(C 20,C 19) 1.5022 -0.001067 -0.0001 1.5021 |
|
21. B(C 21,C 20) 1.3643 -0.002056 -0.0002 1.3642 |
|
22. B(C 22,C 21) 1.4059 -0.007053 -0.0019 1.4040 |
|
23. B(C 23,C 22) 1.3912 0.000283 -0.0006 1.3906 |
|
24. B(C 24,C 23) 1.3887 -0.006331 -0.0016 1.3871 |
|
25. B(C 25,C 24) 1.4126 -0.001297 -0.0012 1.4114 |
|
26. B(C 26,C 25) 1.3614 -0.003200 -0.0010 1.3604 |
|
27. B(C 27,C 26) 1.4057 0.000084 -0.0015 1.4043 |
|
28. B(C 27,C 0) 1.4531 -0.001907 -0.0017 1.4514 |
|
29. B(C 28,C 27) 1.3939 -0.001119 0.0037 1.3976 |
|
30. B(C 29,C 28) 1.3910 -0.007237 -0.0025 1.3884 |
|
31. B(C 29,C 24) 1.4263 -0.000532 0.0011 1.4274 |
|
32. B(C 30,C 29) 1.4294 0.002061 0.0030 1.4323 |
|
33. B(C 31,C 30) 1.4201 -0.000035 -0.0047 1.4153 |
|
34. B(C 32,C 31) 1.3957 -0.022099 0.0045 1.4002 |
|
35. B(C 32,C 5) 1.4223 0.004798 -0.0064 1.4159 |
|
36. B(C 33,C 32) 1.4991 -0.004232 0.0082 1.5073 |
|
37. B(C 33,C 28) 1.4998 -0.004462 0.0023 1.5021 |
|
38. B(C 33,C 2) 1.5346 -0.004262 -0.0030 1.5316 |
|
39. B(C 34,C 31) 1.4778 0.034620 0.0033 1.4811 |
|
40. B(C 35,C 34) 1.4211 -0.013241 0.0026 1.4237 |
|
41. B(C 35,C 10) 1.3852 -0.018665 0.0004 1.3856 |
|
42. B(C 35,C 6) 1.4341 0.007999 -0.0079 1.4262 |
|
43. B(C 36,C 34) 1.3944 -0.007272 -0.0015 1.3929 |
|
44. B(C 37,C 36) 1.4326 0.012403 0.0036 1.4362 |
|
45. B(C 37,C 11) 1.3873 -0.017184 -0.0033 1.3841 |
|
46. B(C 38,C 37) 1.4530 0.008460 0.0024 1.4553 |
|
47. B(C 38,C 14) 1.3962 -0.005179 -0.0009 1.3953 |
|
48. B(C 39,C 38) 1.4119 -0.004834 -0.0009 1.4109 |
|
49. B(C 39,C 17) 1.3979 -0.003669 -0.0006 1.3972 |
|
50. B(C 40,C 39) 1.4464 0.009397 0.0009 1.4473 |
|
51. B(C 40,C 20) 1.4119 -0.002553 -0.0023 1.4096 |
|
52. B(C 41,C 40) 1.4030 -0.000415 0.0020 1.4050 |
|
53. B(C 41,C 36) 1.4357 0.005441 0.0008 1.4365 |
|
54. B(C 42,C 41) 1.4189 0.004281 -0.0016 1.4173 |
|
55. B(C 42,C 30) 1.4118 0.000280 0.0030 1.4148 |
|
56. B(C 42,C 22) 1.4245 0.000221 0.0001 1.4246 |
|
57. B(H 43,C 0) 1.0807 -0.000321 0.0002 1.0809 |
|
58. B(H 44,C 1) 1.0791 -0.000436 -0.0001 1.0790 |
|
59. B(H 45,C 2) 1.1035 0.000357 0.0005 1.1040 |
|
60. B(H 46,C 3) 1.0911 -0.002147 -0.0001 1.0909 |
|
61. B(H 47,C 3) 1.0940 0.001085 0.0003 1.0944 |
|
62. B(H 48,C 4) 1.1001 0.006867 0.0003 1.1004 |
|
63. B(H 49,C 4) 1.0900 -0.002448 0.0003 1.0903 |
|
64. B(H 50,C 7) 1.0903 -0.002366 0.0002 1.0905 |
|
65. B(H 51,C 7) 1.0967 0.005556 0.0003 1.0970 |
|
66. B(H 52,C 8) 1.0905 -0.002552 -0.0001 1.0903 |
|
67. B(H 53,C 8) 1.0948 0.001207 0.0003 1.0951 |
|
68. B(H 54,C 9) 1.0982 -0.000774 0.0002 1.0984 |
|
69. B(H 55,C 9) 1.0891 -0.000828 -0.0008 1.0883 |
|
70. B(H 56,C 12) 1.0964 -0.000057 -0.0002 1.0962 |
|
71. B(H 57,C 12) 1.0887 -0.001294 -0.0004 1.0884 |
|
72. B(H 58,C 13) 1.0964 0.000327 0.0002 1.0966 |
|
73. B(H 59,C 13) 1.0929 -0.000413 -0.0002 1.0927 |
|
74. B(H 60,C 15) 1.0806 -0.000314 -0.0001 1.0804 |
|
75. B(H 61,C 16) 1.0808 -0.000161 -0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0946 -0.000085 -0.0001 1.0945 |
|
77. B(H 63,C 18) 1.0940 0.000018 0.0001 1.0941 |
|
78. B(H 64,C 19) 1.0932 -0.000078 0.0000 1.0932 |
|
79. B(H 65,C 19) 1.0950 0.000139 -0.0001 1.0950 |
|
80. B(H 66,C 21) 1.0813 -0.000400 -0.0001 1.0812 |
|
81. B(H 67,C 23) 1.0804 -0.000319 -0.0002 1.0802 |
|
82. B(H 68,C 25) 1.0807 -0.000056 -0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0812 -0.000104 0.0001 1.0813 |
|
84. B(H 70,C 33) 1.1031 0.001921 0.0004 1.1035 |
|
85. A(C 1,C 0,C 27) 120.20 -0.000326 0.11 120.31 |
|
86. A(C 27,C 0,H 43) 118.14 0.000334 -0.05 118.08 |
|
87. A(C 1,C 0,H 43) 121.39 -0.000241 -0.04 121.35 |
|
88. A(C 0,C 1,C 2) 119.01 0.001519 -0.08 118.93 |
|
89. A(C 0,C 1,H 44) 122.19 -0.001004 0.10 122.29 |
|
90. A(C 2,C 1,H 44) 118.59 -0.000714 0.02 118.61 |
|
91. A(C 33,C 2,H 45) 106.49 0.002432 -0.72 105.78 |
|
92. A(C 3,C 2,C 33) 111.36 0.000572 0.30 111.66 |
|
93. A(C 1,C 2,H 45) 107.90 0.000258 0.19 108.08 |
|
94. A(C 1,C 2,C 33) 105.79 -0.004011 0.34 106.13 |
|
95. A(C 1,C 2,C 3) 117.21 0.005851 -0.13 117.08 |
|
96. A(C 3,C 2,H 45) 107.57 -0.005160 -0.07 107.50 |
|
97. A(C 2,C 3,C 4) 108.33 0.003437 -0.08 108.24 |
|
98. A(C 4,C 3,H 46) 111.35 -0.004421 0.37 111.71 |
|
99. A(C 2,C 3,H 47) 109.59 -0.000355 0.04 109.63 |
|
100. A(C 4,C 3,H 47) 108.64 0.001345 -0.30 108.34 |
|
101. A(C 2,C 3,H 46) 110.47 -0.001064 -0.09 110.38 |
|
102. A(H 46,C 3,H 47) 108.45 0.001107 0.06 108.51 |
|
103. A(C 3,C 4,H 48) 109.58 -0.001374 0.41 109.98 |
|
104. A(C 3,C 4,H 49) 111.38 0.002376 -0.14 111.24 |
|
105. A(C 5,C 4,H 48) 113.29 0.011781 0.80 114.10 |
|
106. A(C 3,C 4,C 5) 104.42 -0.008478 -0.40 104.02 |
|
107. A(H 48,C 4,H 49) 109.69 -0.000440 0.36 110.05 |
|
108. A(C 5,C 4,H 49) 108.40 -0.004023 -1.07 107.33 |
|
109. A(C 4,C 5,C 6) 124.54 -0.001847 -0.80 123.73 |
|
110. A(C 4,C 5,C 32) 113.64 -0.006021 1.86 115.50 |
|
111. A(C 6,C 5,C 32) 113.36 0.006728 -0.24 113.13 |
|
112. A(C 7,C 6,C 35) 112.55 -0.003811 1.50 114.05 |
|
113. A(C 5,C 6,C 35) 115.58 0.007951 0.63 116.21 |
|
114. A(C 5,C 6,C 7) 126.65 -0.005260 -0.86 125.79 |
|
115. A(C 6,C 7,H 51) 115.96 0.010459 0.59 116.55 |
|
116. A(C 8,C 7,H 50) 109.26 0.002360 -0.70 108.56 |
|
117. A(C 6,C 7,H 50) 110.49 -0.001244 -0.53 109.96 |
|
118. A(C 6,C 7,C 8) 99.08 -0.012218 0.04 99.13 |
|
119. A(H 50,C 7,H 51) 109.10 -0.002184 -0.02 109.08 |
|
120. A(C 8,C 7,H 51) 112.53 0.002117 0.55 113.07 |
|
121. A(C 7,C 8,C 9) 111.71 0.004959 0.34 112.06 |
|
122. A(C 9,C 8,H 52) 109.19 -0.001030 -0.14 109.05 |
|
123. A(C 7,C 8,H 52) 111.28 -0.005100 -0.37 110.91 |
|
124. A(C 9,C 8,H 53) 109.48 -0.000875 0.04 109.52 |
|
125. A(H 52,C 8,H 53) 107.90 0.001276 0.12 108.02 |
|
126. A(C 7,C 8,H 53) 107.18 0.000733 0.01 107.18 |
|
127. A(C 8,C 9,H 55) 110.39 0.004174 0.17 110.55 |
|
128. A(C 10,C 9,H 55) 114.89 -0.000959 0.14 115.04 |
|
129. A(C 8,C 9,C 10) 113.07 -0.000159 -0.10 112.96 |
|
130. A(C 10,C 9,H 54) 103.62 0.000994 -0.04 103.58 |
|
131. A(C 8,C 9,H 54) 106.45 -0.005337 -0.44 106.01 |
|
132. A(H 54,C 9,H 55) 107.70 0.000590 0.24 107.94 |
|
133. A(C 11,C 10,C 35) 118.89 0.001123 0.23 119.12 |
|
134. A(C 9,C 10,C 35) 116.86 -0.008713 -0.00 116.86 |
|
135. A(C 9,C 10,C 11) 123.13 0.007242 0.19 123.32 |
|
136. A(C 10,C 11,C 37) 119.86 -0.006721 0.11 119.97 |
|
137. A(C 12,C 11,C 37) 120.98 0.000087 -0.08 120.90 |
|
138. A(C 10,C 11,C 12) 118.71 0.006614 -0.18 118.53 |
|
139. A(H 56,C 12,H 57) 107.29 0.000574 0.19 107.47 |
|
140. A(C 13,C 12,H 57) 108.55 -0.001041 -0.17 108.37 |
|
141. A(C 11,C 12,C 13) 115.90 0.000643 0.09 115.99 |
|
142. A(C 11,C 12,H 57) 110.28 0.000853 0.13 110.41 |
|
143. A(C 13,C 12,H 56) 108.66 -0.000569 -0.12 108.54 |
|
144. A(C 11,C 12,H 56) 105.81 -0.000441 -0.10 105.71 |
|
145. A(C 12,C 13,C 14) 115.18 -0.000747 0.09 115.27 |
|
146. A(H 58,C 13,H 59) 106.45 -0.000118 -0.03 106.43 |
|
147. A(C 12,C 13,H 59) 108.66 0.000048 -0.09 108.57 |
|
148. A(C 14,C 13,H 59) 108.67 0.000420 0.14 108.81 |
|
149. A(C 14,C 13,H 58) 107.33 -0.000100 -0.16 107.18 |
|
150. A(C 12,C 13,H 58) 110.19 0.000537 0.04 110.22 |
|
151. A(C 13,C 14,C 15) 117.52 0.000065 -0.06 117.45 |
|
152. A(C 15,C 14,C 38) 119.91 0.000854 0.04 119.94 |
|
153. A(C 13,C 14,C 38) 122.53 -0.000912 0.03 122.56 |
|
154. A(C 14,C 15,C 16) 120.64 -0.001250 -0.03 120.62 |
|
155. A(C 16,C 15,H 60) 119.98 0.000438 0.04 120.03 |
|
156. A(C 14,C 15,H 60) 119.37 0.000811 -0.02 119.35 |
|
157. A(C 15,C 16,H 61) 120.00 0.000477 0.06 120.06 |
|
158. A(C 17,C 16,H 61) 119.35 0.000435 -0.04 119.31 |
|
159. A(C 15,C 16,C 17) 120.64 -0.000911 -0.02 120.62 |
|
160. A(C 18,C 17,C 39) 123.44 0.000912 0.09 123.53 |
|
161. A(C 16,C 17,C 39) 119.58 0.000794 0.00 119.58 |
|
162. A(C 16,C 17,C 18) 116.98 -0.001708 -0.09 116.89 |
|
163. A(C 19,C 18,H 62) 109.28 -0.000019 0.09 109.37 |
|
164. A(C 19,C 18,H 63) 109.68 -0.000249 -0.06 109.62 |
|
165. A(H 62,C 18,H 63) 106.26 0.000075 -0.00 106.25 |
|
166. A(C 17,C 18,H 63) 107.83 -0.000138 -0.06 107.77 |
|
167. A(C 17,C 18,H 62) 107.13 -0.000103 0.08 107.21 |
|
168. A(C 17,C 18,C 19) 116.19 0.000413 -0.04 116.15 |
|
169. A(C 20,C 19,H 65) 107.09 -0.000003 0.10 107.20 |
|
170. A(C 20,C 19,H 64) 107.95 -0.000094 -0.04 107.91 |
|
171. A(C 18,C 19,C 20) 116.11 0.000258 -0.07 116.04 |
|
172. A(C 18,C 19,H 64) 109.55 -0.000283 -0.06 109.48 |
|
173. A(H 64,C 19,H 65) 106.27 -0.000009 -0.03 106.24 |
|
174. A(C 18,C 19,H 65) 109.41 0.000115 0.10 109.52 |
|
175. A(C 19,C 20,C 21) 117.23 -0.003373 -0.19 117.04 |
|
176. A(C 21,C 20,C 40) 120.04 0.002041 -0.01 120.03 |
|
177. A(C 19,C 20,C 40) 122.70 0.001334 0.20 122.89 |
|
178. A(C 20,C 21,C 22) 122.24 0.000486 -0.05 122.19 |
|
179. A(C 22,C 21,H 66) 118.06 -0.000353 0.06 118.13 |
|
180. A(C 20,C 21,H 66) 119.66 -0.000146 -0.01 119.65 |
|
181. A(C 21,C 22,C 23) 120.55 -0.003590 -0.27 120.28 |
|
182. A(C 23,C 22,C 42) 120.87 0.003371 0.15 121.02 |
|
183. A(C 21,C 22,C 42) 118.50 0.000189 0.12 118.63 |
|
184. A(C 22,C 23,C 24) 121.02 -0.000296 -0.14 120.88 |
|
185. A(C 24,C 23,H 67) 119.59 0.000113 0.06 119.65 |
|
186. A(C 22,C 23,H 67) 119.19 0.000100 0.01 119.20 |
|
187. A(C 23,C 24,C 29) 119.11 -0.000759 0.15 119.27 |
|
188. A(C 23,C 24,C 25) 121.74 0.000000 -0.31 121.43 |
|
189. A(C 25,C 24,C 29) 119.01 0.000710 0.15 119.16 |
|
190. A(C 24,C 25,C 26) 121.00 -0.000569 -0.11 120.89 |
|
191. A(C 26,C 25,H 68) 120.52 0.000117 0.05 120.57 |
|
192. A(C 24,C 25,H 68) 118.34 0.000387 0.06 118.40 |
|
193. A(C 25,C 26,C 27) 120.30 -0.000446 0.01 120.32 |
|
194. A(C 27,C 26,H 69) 119.37 0.000928 0.09 119.46 |
|
195. A(C 25,C 26,H 69) 120.31 -0.000489 -0.09 120.21 |
|
196. A(C 26,C 27,C 28) 118.92 -0.000804 0.08 119.00 |
|
197. A(C 0,C 27,C 28) 117.73 -0.003870 0.07 117.80 |
|
198. A(C 0,C 27,C 26) 122.90 0.004535 -0.13 122.77 |
|
199. A(C 29,C 28,C 33) 121.67 -0.004239 0.19 121.86 |
|
200. A(C 27,C 28,C 33) 116.18 0.002332 -0.08 116.10 |
|
201. A(C 27,C 28,C 29) 121.63 0.001655 -0.17 121.46 |
|
202. A(C 28,C 29,C 30) 120.90 -0.001367 -0.00 120.90 |
|
203. A(C 24,C 29,C 30) 120.45 0.002035 -0.02 120.43 |
|
204. A(C 24,C 29,C 28) 118.19 -0.000838 -0.02 118.17 |
|
205. A(C 31,C 30,C 42) 119.96 -0.001948 -0.06 119.90 |
|
206. A(C 29,C 30,C 42) 119.04 -0.001003 -0.25 118.79 |
|
207. A(C 29,C 30,C 31) 120.67 0.003020 0.23 120.91 |
|
208. A(C 32,C 31,C 34) 122.16 0.007539 -0.12 122.04 |
|
209. A(C 30,C 31,C 34) 118.34 -0.001361 0.07 118.41 |
|
210. A(C 30,C 31,C 32) 119.25 -0.006103 -0.04 119.21 |
|
211. A(C 31,C 32,C 33) 122.92 0.006813 0.00 122.92 |
|
212. A(C 5,C 32,C 33) 118.25 0.007401 -0.68 117.57 |
|
213. A(C 5,C 32,C 31) 110.06 -0.017349 0.05 110.11 |
|
214. A(C 28,C 33,C 32) 113.37 0.001133 -0.23 113.13 |
|
215. A(C 2,C 33,C 32) 111.95 -0.004355 0.02 111.97 |
|
216. A(C 2,C 33,C 28) 105.09 -0.001774 0.02 105.11 |
|
217. A(C 32,C 33,H 70) 108.97 -0.000551 -0.21 108.76 |
|
218. A(C 28,C 33,H 70) 109.16 0.002051 -0.20 108.96 |
|
219. A(C 2,C 33,H 70) 108.12 0.003772 0.64 108.76 |
|
220. A(C 35,C 34,C 36) 117.94 -0.004308 -0.02 117.92 |
|
221. A(C 31,C 34,C 36) 120.53 -0.002103 -0.07 120.46 |
|
222. A(C 31,C 34,C 35) 121.07 0.006499 0.13 121.20 |
|
223. A(C 10,C 35,C 34) 121.10 0.007193 -0.02 121.08 |
|
224. A(C 6,C 35,C 34) 111.26 -0.020095 -0.18 111.07 |
|
225. A(C 6,C 35,C 10) 123.47 0.011147 0.42 123.89 |
|
226. A(C 37,C 36,C 41) 120.09 -0.001551 -0.08 120.00 |
|
227. A(C 34,C 36,C 41) 119.88 -0.001361 -0.04 119.85 |
|
228. A(C 34,C 36,C 37) 120.03 0.002899 0.11 120.14 |
|
229. A(C 36,C 37,C 38) 118.95 -0.000313 -0.06 118.90 |
|
230. A(C 11,C 37,C 38) 120.74 0.001290 0.08 120.83 |
|
231. A(C 11,C 37,C 36) 119.76 -0.001084 -0.07 119.70 |
|
232. A(C 37,C 38,C 39) 120.09 -0.000501 0.06 120.15 |
|
233. A(C 14,C 38,C 39) 119.27 0.000656 -0.03 119.23 |
|
234. A(C 14,C 38,C 37) 120.45 -0.000200 -0.04 120.41 |
|
235. A(C 38,C 39,C 40) 120.01 0.001010 0.04 120.05 |
|
236. A(C 17,C 39,C 40) 119.96 -0.000853 -0.09 119.86 |
|
237. A(C 17,C 39,C 38) 119.80 -0.000163 0.04 119.84 |
|
238. A(C 39,C 40,C 41) 120.09 0.002499 -0.02 120.07 |
|
239. A(C 20,C 40,C 41) 119.60 -0.000381 0.06 119.66 |
|
240. A(C 20,C 40,C 39) 120.19 -0.002124 -0.05 120.14 |
|
241. A(C 40,C 41,C 42) 120.26 -0.002605 -0.08 120.18 |
|
242. A(C 36,C 41,C 42) 119.37 0.003706 -0.00 119.37 |
|
243. A(C 36,C 41,C 40) 120.32 -0.001132 0.06 120.38 |
|
244. A(C 30,C 42,C 41) 121.60 0.003097 0.03 121.63 |
|
245. A(C 22,C 42,C 41) 119.24 0.000232 -0.06 119.18 |
|
246. A(C 22,C 42,C 30) 119.16 -0.003333 0.02 119.18 |
|
247. D(C 2,C 1,C 0,C 27) 2.65 0.000657 -0.31 2.34 |
|
248. D(H 44,C 1,C 0,C 27) -172.05 0.003243 -0.38 -172.44 |
|
249. D(H 44,C 1,C 0,H 43) 1.78 0.000680 -0.30 1.48 |
|
250. D(C 2,C 1,C 0,H 43) 176.49 -0.001905 -0.22 176.27 |
|
251. D(C 3,C 2,C 1,H 44) -19.58 0.001908 0.89 -18.69 |
|
252. D(C 33,C 2,C 1,C 0) 40.70 0.002856 0.18 40.89 |
|
253. D(C 33,C 2,C 1,H 44) -144.40 0.000343 0.28 -144.12 |
|
254. D(H 45,C 2,C 1,H 44) 101.94 -0.000643 0.86 102.79 |
|
255. D(H 45,C 2,C 1,C 0) -72.96 0.001870 0.76 -72.20 |
|
256. D(C 3,C 2,C 1,C 0) 165.52 0.004421 0.80 166.32 |
|
257. D(H 46,C 3,C 2,C 33) 176.63 -0.001216 -1.31 175.32 |
|
258. D(C 4,C 3,C 2,C 33) -61.17 -0.005122 -0.96 -62.13 |
|
259. D(C 4,C 3,C 2,C 1) 176.86 -0.004691 -1.61 175.25 |
|
260. D(H 47,C 3,C 2,C 33) 57.20 -0.001700 -1.35 55.85 |
|
261. D(H 46,C 3,C 2,C 1) 54.65 -0.000785 -1.96 52.70 |
|
262. D(H 47,C 3,C 2,H 45) 173.54 -0.001518 -2.09 171.45 |
|
263. D(C 4,C 3,C 2,H 45) 55.17 -0.004939 -1.70 53.47 |
|
264. D(H 47,C 3,C 2,C 1) -64.78 -0.001269 -2.00 -66.77 |
|
265. D(H 46,C 3,C 2,H 45) -67.03 -0.001034 -2.05 -69.08 |
|
266. D(H 48,C 4,C 3,C 2) -54.12 -0.000225 -1.37 -55.49 |
|
267. D(C 5,C 4,C 3,C 2) 67.53 0.008104 -0.53 67.00 |
|
268. D(H 48,C 4,C 3,H 47) -173.09 -0.002515 -1.21 -174.30 |
|
269. D(H 49,C 4,C 3,C 2) -175.68 -0.000303 -2.02 -177.70 |
|
270. D(H 49,C 4,C 3,H 46) -54.01 -0.002134 -1.97 -55.99 |
|
271. D(H 49,C 4,C 3,H 47) 65.35 -0.002593 -1.86 63.49 |
|
272. D(C 5,C 4,C 3,H 46) -170.80 0.006273 -0.48 -171.28 |
|
273. D(C 5,C 4,C 3,H 47) -51.44 0.005814 -0.37 -51.81 |
|
274. D(H 48,C 4,C 3,H 46) 67.54 -0.002056 -1.32 66.22 |
|
275. D(C 6,C 5,C 4,H 48) -87.49 -0.003584 -0.11 -87.60 |
|
276. D(C 6,C 5,C 4,H 49) 34.51 0.000768 0.16 34.66 |
|
277. D(C 6,C 5,C 4,C 3) 153.34 -0.002821 -0.70 152.65 |
|
278. D(C 32,C 5,C 4,H 48) 58.28 -0.003581 1.40 59.68 |
|
279. D(C 32,C 5,C 4,H 49) -179.72 0.000772 1.66 -178.06 |
|
280. D(C 32,C 5,C 4,C 3) -60.89 -0.002818 0.81 -60.08 |
|
281. D(C 35,C 6,C 5,C 4) 83.23 -0.023065 2.21 85.44 |
|
282. D(C 35,C 6,C 5,C 32) -62.62 -0.019309 0.12 -62.50 |
|
283. D(C 7,C 6,C 5,C 4) -124.39 -0.026431 5.04 -119.34 |
|
284. D(C 7,C 6,C 5,C 32) 89.77 -0.022675 2.95 92.72 |
|
285. D(H 51,C 7,C 6,C 35) 56.31 -0.001525 2.94 59.25 |
|
286. D(H 50,C 7,C 6,C 5) 28.01 0.003258 0.30 28.30 |
|
287. D(C 8,C 7,C 6,C 35) -64.31 -0.000973 2.02 -62.29 |
|
288. D(C 8,C 7,C 6,C 5) 142.61 -0.000442 -0.62 141.99 |
|
289. D(H 51,C 7,C 6,C 5) -96.77 -0.000994 0.30 -96.47 |
|
290. D(H 50,C 7,C 6,C 35) -178.91 0.002727 2.93 -175.98 |
|
291. D(H 53,C 8,C 7,H 51) -173.22 -0.002221 -1.36 -174.58 |
|
292. D(H 53,C 8,C 7,H 50) 65.44 -0.002499 -1.18 64.26 |
|
293. D(H 52,C 8,C 7,H 51) 69.03 -0.001377 -1.31 67.72 |
|
294. D(H 52,C 8,C 7,C 6) -167.86 0.004584 -0.38 -168.24 |
|
295. D(H 52,C 8,C 7,H 50) -52.31 -0.001655 -1.13 -53.44 |
|
296. D(C 9,C 8,C 7,H 51) -53.30 0.000078 -1.10 -54.40 |
|
297. D(H 53,C 8,C 7,C 6) -50.11 0.003740 -0.43 -50.54 |
|
298. D(C 9,C 8,C 7,H 50) -174.64 -0.000200 -0.92 -175.55 |
|
299. D(C 9,C 8,C 7,C 6) 69.81 0.006040 -0.17 69.64 |
|
300. D(H 55,C 9,C 8,H 53) -55.80 -0.002446 -1.81 -57.61 |
|
301. D(H 55,C 9,C 8,C 7) -174.35 -0.005862 -2.05 -176.41 |
|
302. D(H 55,C 9,C 8,H 52) 62.13 -0.002014 -1.73 60.40 |
|
303. D(H 54,C 9,C 8,H 52) -54.49 -0.001861 -1.86 -56.35 |
|
304. D(H 54,C 9,C 8,H 53) -172.42 -0.002293 -1.95 -174.36 |
|
305. D(C 10,C 9,C 8,H 53) 74.47 -0.000259 -1.55 72.92 |
|
306. D(H 54,C 9,C 8,C 7) 69.03 -0.005710 -2.19 66.84 |
|
307. D(C 10,C 9,C 8,H 52) -167.61 0.000173 -1.47 -169.08 |
|
308. D(C 10,C 9,C 8,C 7) -44.09 -0.003676 -1.79 -45.88 |
|
309. D(C 11,C 10,C 9,C 8) 176.53 -0.008014 1.82 178.35 |
|
310. D(C 11,C 10,C 9,H 54) 61.70 -0.002211 2.45 64.15 |
|
311. D(C 35,C 10,C 9,H 55) 136.74 -0.001214 1.56 138.30 |
|
312. D(C 35,C 10,C 9,C 8) 8.78 -0.006147 1.29 10.07 |
|
313. D(C 11,C 10,C 9,H 55) -55.52 -0.003081 2.09 -53.42 |
|
314. D(C 35,C 10,C 9,H 54) -106.05 -0.000344 1.92 -104.13 |
|
315. D(C 37,C 11,C 10,C 35) 8.89 0.001509 -1.91 6.98 |
|
316. D(C 37,C 11,C 10,C 9) -158.62 0.004527 -2.33 -160.96 |
|
317. D(C 12,C 11,C 10,C 35) -163.56 0.001667 0.08 -163.48 |
|
318. D(C 12,C 11,C 10,C 9) 28.93 0.004685 -0.34 28.59 |
|
319. D(H 57,C 12,C 11,C 37) 147.23 -0.000154 -0.19 147.04 |
|
320. D(H 57,C 12,C 11,C 10) -40.42 -0.000838 -2.12 -42.54 |
|
321. D(H 56,C 12,C 11,C 37) -97.06 0.000699 0.04 -97.02 |
|
322. D(H 56,C 12,C 11,C 10) 75.30 0.000015 -1.90 73.40 |
|
323. D(C 13,C 12,C 11,C 37) 23.42 0.000049 -0.13 23.29 |
|
324. D(C 13,C 12,C 11,C 10) -164.22 -0.000635 -2.07 -166.29 |
|
325. D(H 59,C 13,C 12,H 56) -25.43 0.000170 0.43 -25.00 |
|
326. D(H 58,C 13,C 12,H 57) -25.34 -0.000208 0.55 -24.79 |
|
327. D(H 58,C 13,C 12,H 56) -141.71 -0.000015 0.49 -141.22 |
|
328. D(H 58,C 13,C 12,C 11) 99.36 0.000555 0.65 100.01 |
|
329. D(H 59,C 13,C 12,C 11) -144.36 0.000741 0.59 -143.78 |
|
330. D(C 14,C 13,C 12,H 57) -146.91 0.000044 0.66 -146.25 |
|
331. D(C 14,C 13,C 12,H 56) 96.72 0.000237 0.60 97.32 |
|
332. D(H 59,C 13,C 12,H 57) 90.94 -0.000023 0.49 91.42 |
|
333. D(C 14,C 13,C 12,C 11) -22.22 0.000807 0.76 -21.45 |
|
334. D(C 38,C 14,C 13,H 58) -112.02 -0.001162 -1.08 -113.10 |
|
335. D(C 38,C 14,C 13,H 59) 133.23 -0.001183 -1.05 132.19 |
|
336. D(C 15,C 14,C 13,H 58) 65.44 -0.000959 -0.86 64.57 |
|
337. D(C 15,C 14,C 13,H 59) -49.31 -0.000980 -0.82 -50.14 |
|
338. D(C 38,C 14,C 13,C 12) 11.09 -0.001049 -1.10 9.99 |
|
339. D(C 15,C 14,C 13,C 12) -171.46 -0.000846 -0.88 -172.33 |
|
340. D(H 60,C 15,C 14,C 38) 178.83 0.000075 -0.05 178.78 |
|
341. D(H 60,C 15,C 14,C 13) 1.30 -0.000076 -0.27 1.04 |
|
342. D(C 16,C 15,C 14,C 38) -1.87 -0.000052 -0.20 -2.07 |
|
343. D(C 16,C 15,C 14,C 13) -179.39 -0.000203 -0.42 -179.81 |
|
344. D(H 61,C 16,C 15,C 14) -178.48 0.000101 -0.03 -178.50 |
|
345. D(C 17,C 16,C 15,H 60) -178.33 -0.000015 -0.08 -178.41 |
|
346. D(C 17,C 16,C 15,C 14) 2.37 0.000110 0.07 2.45 |
|
347. D(H 61,C 16,C 15,H 60) 0.82 -0.000024 -0.18 0.64 |
|
348. D(C 39,C 17,C 16,H 61) -178.70 -0.000042 0.20 -178.50 |
|
349. D(C 39,C 17,C 16,C 15) 0.45 -0.000051 0.10 0.56 |
|
350. D(C 18,C 17,C 16,H 61) 2.11 0.000140 0.18 2.30 |
|
351. D(C 18,C 17,C 16,C 15) -178.73 0.000131 0.08 -178.65 |
|
352. D(H 63,C 18,C 17,C 39) 130.09 0.000319 0.47 130.55 |
|
353. D(H 62,C 18,C 17,C 39) -115.90 0.000289 0.47 -115.43 |
|
354. D(H 62,C 18,C 17,C 16) 63.25 0.000097 0.49 63.74 |
|
355. D(H 63,C 18,C 17,C 16) -50.76 0.000127 0.49 -50.27 |
|
356. D(C 19,C 18,C 17,C 39) 6.56 0.000464 0.63 7.18 |
|
357. D(C 19,C 18,C 17,C 16) -174.29 0.000273 0.65 -173.64 |
|
358. D(H 65,C 19,C 18,H 63) 120.21 -0.000225 -0.70 119.51 |
|
359. D(H 65,C 19,C 18,C 17) -117.23 -0.000306 -0.86 -118.09 |
|
360. D(H 64,C 19,C 18,H 63) 4.09 -0.000120 -0.69 3.40 |
|
361. D(H 64,C 19,C 18,H 62) -112.02 -0.000059 -0.70 -112.73 |
|
362. D(H 64,C 19,C 18,C 17) 126.65 -0.000201 -0.85 125.80 |
|
363. D(C 20,C 19,C 18,H 63) -118.47 0.000045 -0.53 -119.01 |
|
364. D(H 65,C 19,C 18,H 62) 4.10 -0.000164 -0.71 3.38 |
|
365. D(C 20,C 19,C 18,H 62) 125.41 0.000106 -0.55 124.87 |
|
366. D(C 20,C 19,C 18,C 17) 4.09 -0.000036 -0.69 3.40 |
|
367. D(C 40,C 20,C 19,H 65) 110.71 0.000109 0.68 111.39 |
|
368. D(C 40,C 20,C 19,H 64) -135.24 0.000052 0.68 -134.56 |
|
369. D(C 40,C 20,C 19,C 18) -11.84 -0.000213 0.52 -11.32 |
|
370. D(C 21,C 20,C 19,H 65) -67.12 0.000001 0.47 -66.64 |
|
371. D(C 21,C 20,C 19,H 64) 46.94 -0.000056 0.48 47.41 |
|
372. D(C 21,C 20,C 19,C 18) 170.34 -0.000321 0.31 170.64 |
|
373. D(C 22,C 21,C 20,C 19) 174.22 -0.000503 0.12 174.34 |
|
374. D(H 66,C 21,C 20,C 40) 178.64 -0.000213 -0.25 178.39 |
|
375. D(H 66,C 21,C 20,C 19) -3.48 -0.000120 -0.04 -3.52 |
|
376. D(C 22,C 21,C 20,C 40) -3.66 -0.000596 -0.10 -3.76 |
|
377. D(C 42,C 22,C 21,H 66) 179.21 0.000052 0.39 179.60 |
|
378. D(C 42,C 22,C 21,C 20) 1.48 0.000425 0.24 1.72 |
|
379. D(C 23,C 22,C 21,H 66) 2.42 0.000526 0.33 2.76 |
|
380. D(C 23,C 22,C 21,C 20) -175.31 0.000899 0.18 -175.13 |
|
381. D(H 67,C 23,C 22,C 42) -178.93 0.000872 -0.29 -179.22 |
|
382. D(H 67,C 23,C 22,C 21) -2.22 0.000277 -0.24 -2.45 |
|
383. D(C 24,C 23,C 22,C 42) -4.09 -0.000183 -0.16 -4.25 |
|
384. D(C 24,C 23,C 22,C 21) 172.61 -0.000778 -0.10 172.51 |
|
385. D(C 29,C 24,C 23,H 67) 179.83 -0.000654 0.34 180.17 |
|
386. D(C 29,C 24,C 23,C 22) 5.02 0.000407 0.22 5.24 |
|
387. D(C 25,C 24,C 23,H 67) 4.13 0.000078 0.42 4.55 |
|
388. D(C 25,C 24,C 23,C 22) -170.68 0.001138 0.31 -170.37 |
|
389. D(H 68,C 25,C 24,C 29) 176.28 -0.000119 -0.25 176.02 |
|
390. D(H 68,C 25,C 24,C 23) -8.02 -0.000911 -0.33 -8.35 |
|
391. D(C 26,C 25,C 24,C 29) -7.97 -0.001104 -0.24 -8.21 |
|
392. D(C 26,C 25,C 24,C 23) 167.74 -0.001895 -0.32 167.42 |
|
393. D(H 69,C 26,C 25,H 68) 1.17 0.000157 0.29 1.46 |
|
394. D(H 69,C 26,C 25,C 24) -174.49 0.001152 0.29 -174.20 |
|
395. D(C 27,C 26,C 25,H 68) 179.82 -0.000200 0.32 180.14 |
|
396. D(C 27,C 26,C 25,C 24) 4.16 0.000795 0.32 4.48 |
|
397. D(C 28,C 27,C 26,H 69) -176.50 -0.000044 -0.15 -176.65 |
|
398. D(C 28,C 27,C 26,C 25) 4.84 0.000328 -0.18 4.66 |
|
399. D(C 0,C 27,C 26,H 69) 11.40 0.001486 -0.30 11.10 |
|
400. D(C 0,C 27,C 26,C 25) -167.27 0.001858 -0.33 -167.60 |
|
401. D(C 28,C 27,C 0,H 43) 165.42 0.000369 0.18 165.60 |
|
402. D(C 28,C 27,C 0,C 1) -20.55 -0.002144 0.27 -20.28 |
|
403. D(C 26,C 27,C 0,H 43) -22.39 -0.000925 0.34 -22.05 |
|
404. D(C 26,C 27,C 0,C 1) 151.64 -0.003439 0.43 152.08 |
|
405. D(C 33,C 28,C 27,C 26) 177.93 0.000594 0.04 177.97 |
|
406. D(C 33,C 28,C 27,C 0) -9.56 -0.000203 0.15 -9.41 |
|
407. D(C 29,C 28,C 27,C 26) -10.19 -0.001724 -0.08 -10.27 |
|
408. D(C 29,C 28,C 27,C 0) 162.32 -0.002521 0.02 162.35 |
|
409. D(C 30,C 29,C 28,C 33) 5.47 0.000877 0.16 5.63 |
|
410. D(C 30,C 29,C 28,C 27) -165.96 0.002757 0.30 -165.66 |
|
411. D(C 24,C 29,C 28,C 33) 177.74 -0.000392 0.03 177.77 |
|
412. D(C 24,C 29,C 28,C 27) 6.31 0.001489 0.17 6.48 |
|
413. D(C 30,C 29,C 24,C 25) 175.02 -0.001541 -0.19 174.83 |
|
414. D(C 30,C 29,C 24,C 23) -0.80 -0.000802 -0.06 -0.86 |
|
415. D(C 28,C 29,C 24,C 25) 2.71 -0.000006 -0.03 2.68 |
|
416. D(C 28,C 29,C 24,C 23) -173.10 0.000733 0.10 -173.00 |
|
417. D(C 42,C 30,C 29,C 28) 167.77 -0.000821 -0.35 167.42 |
|
418. D(C 42,C 30,C 29,C 24) -4.33 0.000705 -0.21 -4.54 |
|
419. D(C 31,C 30,C 29,C 28) -5.72 -0.001381 -0.11 -5.83 |
|
420. D(C 31,C 30,C 29,C 24) -177.82 0.000145 0.03 -177.79 |
|
421. D(C 34,C 31,C 30,C 42) -1.79 -0.000242 -0.49 -2.28 |
|
422. D(C 34,C 31,C 30,C 29) 171.63 0.000388 -0.84 170.80 |
|
423. D(C 32,C 31,C 30,C 42) -176.21 -0.001534 0.65 -175.56 |
|
424. D(C 32,C 31,C 30,C 29) -2.78 -0.000904 0.31 -2.48 |
|
425. D(C 33,C 32,C 31,C 34) -162.58 0.003135 0.54 -162.04 |
|
426. D(C 33,C 32,C 31,C 30) 11.62 0.003923 -0.64 10.98 |
|
427. D(C 5,C 32,C 31,C 34) -15.78 -0.000676 -0.60 -16.37 |
|
428. D(C 5,C 32,C 31,C 30) 158.42 0.000111 -1.78 156.64 |
|
429. D(C 33,C 32,C 5,C 6) -162.75 0.002041 -0.79 -163.54 |
|
430. D(C 33,C 32,C 5,C 4) 47.57 0.004481 -1.66 45.91 |
|
431. D(C 31,C 32,C 5,C 6) 48.70 0.005338 0.14 48.84 |
|
432. D(C 31,C 32,C 5,C 4) -100.98 0.007778 -0.73 -101.71 |
|
433. D(H 70,C 33,C 32,C 5) 82.66 0.003951 2.23 84.90 |
|
434. D(C 28,C 33,C 32,C 31) -11.29 -0.004666 0.67 -10.62 |
|
435. D(C 28,C 33,C 32,C 5) -155.57 0.006941 1.68 -153.89 |
|
436. D(C 2,C 33,C 32,C 5) -36.88 0.002331 1.57 -35.31 |
|
437. D(H 70,C 33,C 28,C 29) 124.27 0.002220 -0.97 123.30 |
|
438. D(H 70,C 33,C 28,C 27) -63.86 0.000420 -1.18 -65.04 |
|
439. D(C 32,C 33,C 28,C 29) 2.60 0.000681 -0.40 2.20 |
|
440. D(C 32,C 33,C 28,C 27) 174.47 -0.001120 -0.62 173.85 |
|
441. D(C 2,C 33,C 28,C 29) -119.97 0.006628 -0.30 -120.27 |
|
442. D(C 2,C 33,C 28,C 27) 51.91 0.004828 -0.52 51.38 |
|
443. D(H 70,C 33,C 2,H 45) 166.11 -0.000667 0.38 166.49 |
|
444. D(H 70,C 33,C 2,C 3) -76.90 -0.005111 0.05 -76.85 |
|
445. D(H 70,C 33,C 2,C 1) 51.48 -0.000220 0.30 51.78 |
|
446. D(C 32,C 33,C 2,H 45) -73.85 -0.001541 0.54 -73.30 |
|
447. D(C 32,C 33,C 2,C 3) 43.15 -0.005985 0.21 43.35 |
|
448. D(C 2,C 33,C 32,C 31) 107.39 -0.009276 0.56 107.95 |
|
449. D(C 32,C 33,C 2,C 1) 171.52 -0.001094 0.47 171.99 |
|
450. D(C 28,C 33,C 2,H 45) 49.63 -0.003891 0.30 49.93 |
|
451. D(C 28,C 33,C 2,C 3) 166.62 -0.008335 -0.03 166.59 |
|
452. D(H 70,C 33,C 32,C 31) -133.06 -0.007656 1.23 -131.84 |
|
453. D(C 28,C 33,C 2,C 1) -65.00 -0.003444 0.22 -64.78 |
|
454. D(C 36,C 34,C 31,C 32) 179.91 0.000300 -0.28 179.63 |
|
455. D(C 36,C 34,C 31,C 30) 5.67 -0.000211 0.89 6.56 |
|
456. D(C 35,C 34,C 31,C 32) -7.98 0.000724 -0.20 -8.18 |
|
457. D(C 35,C 34,C 31,C 30) 177.77 0.000213 0.97 178.74 |
|
458. D(C 10,C 35,C 34,C 31) -159.68 0.001997 0.34 -159.33 |
|
459. D(C 6,C 35,C 34,C 36) 170.41 0.000193 0.87 171.28 |
|
460. D(C 6,C 35,C 34,C 31) -1.89 -0.000362 0.75 -1.15 |
|
461. D(C 34,C 35,C 10,C 11) -17.79 -0.004559 0.56 -17.23 |
|
462. D(C 34,C 35,C 10,C 9) 150.50 -0.005490 1.03 151.53 |
|
463. D(C 6,C 35,C 10,C 11) -172.80 0.005210 0.22 -172.58 |
|
464. D(C 6,C 35,C 10,C 9) -4.51 0.004279 0.68 -3.83 |
|
465. D(C 34,C 35,C 6,C 7) -121.11 0.008432 -2.60 -123.71 |
|
466. D(C 34,C 35,C 6,C 5) 35.14 0.004576 -0.74 34.41 |
|
467. D(C 10,C 35,C 6,C 7) 36.05 0.004724 -2.24 33.81 |
|
468. D(C 10,C 35,C 34,C 36) 12.63 0.002551 0.46 13.09 |
|
469. D(C 10,C 35,C 6,C 5) -167.69 0.000868 -0.38 -168.08 |
|
470. D(C 41,C 36,C 34,C 35) -179.25 -0.000623 -0.92 -180.17 |
|
471. D(C 41,C 36,C 34,C 31) -6.90 0.000621 -0.82 -7.72 |
|
472. D(C 37,C 36,C 34,C 35) 1.22 0.001143 -0.32 0.90 |
|
473. D(C 37,C 36,C 34,C 31) 173.57 0.002387 -0.22 173.34 |
|
474. D(C 38,C 37,C 36,C 34) 178.63 -0.001220 -0.55 178.08 |
|
475. D(C 11,C 37,C 36,C 41) 170.76 -0.000167 -0.38 170.38 |
|
476. D(C 11,C 37,C 36,C 34) -9.71 -0.001935 -0.95 -10.67 |
|
477. D(C 38,C 37,C 11,C 12) -11.59 -0.000240 -0.32 -11.92 |
|
478. D(C 38,C 37,C 11,C 10) 176.14 -0.000563 1.67 177.81 |
|
479. D(C 36,C 37,C 11,C 12) 176.90 0.000629 0.10 177.00 |
|
480. D(C 38,C 37,C 36,C 41) -0.90 0.000549 0.03 -0.87 |
|
481. D(C 36,C 37,C 11,C 10) 4.63 0.000306 2.09 6.72 |
|
482. D(C 39,C 38,C 37,C 36) -4.53 -0.000242 -0.01 -4.54 |
|
483. D(C 39,C 38,C 37,C 11) -176.11 0.000686 0.41 -175.70 |
|
484. D(C 14,C 38,C 37,C 36) 170.38 -0.000814 -0.33 170.05 |
|
485. D(C 14,C 38,C 37,C 11) -1.19 0.000114 0.09 -1.11 |
|
486. D(C 39,C 38,C 14,C 15) -1.40 -0.000221 0.14 -1.26 |
|
487. D(C 39,C 38,C 14,C 13) 175.99 -0.000034 0.37 176.36 |
|
488. D(C 37,C 38,C 14,C 15) -176.36 0.000404 0.45 -175.90 |
|
489. D(C 37,C 38,C 14,C 13) 1.04 0.000590 0.67 1.71 |
|
490. D(C 40,C 39,C 38,C 14) -170.32 0.000448 0.26 -170.06 |
|
491. D(C 17,C 39,C 38,C 37) 179.16 -0.000284 -0.28 178.88 |
|
492. D(C 17,C 39,C 38,C 14) 4.18 0.000324 0.03 4.22 |
|
493. D(C 40,C 39,C 17,C 18) -10.08 -0.000466 -0.36 -10.44 |
|
494. D(C 40,C 39,C 17,C 16) 170.78 -0.000249 -0.38 170.41 |
|
495. D(C 38,C 39,C 17,C 18) 175.41 -0.000445 -0.14 175.27 |
|
496. D(C 40,C 39,C 38,C 37) 4.66 -0.000159 -0.05 4.60 |
|
497. D(C 38,C 39,C 17,C 16) -3.72 -0.000228 -0.16 -3.88 |
|
498. D(C 41,C 40,C 20,C 21) 2.74 -0.000093 -0.21 2.53 |
|
499. D(C 41,C 40,C 20,C 19) -175.02 -0.000090 -0.41 -175.43 |
|
500. D(C 39,C 40,C 20,C 21) -173.23 -0.000083 -0.04 -173.27 |
|
501. D(C 39,C 40,C 20,C 19) 9.01 -0.000080 -0.24 8.76 |
|
502. D(C 41,C 40,C 39,C 38) 0.73 0.000395 0.09 0.82 |
|
503. D(C 41,C 40,C 39,C 17) -173.76 0.000481 0.31 -173.45 |
|
504. D(C 20,C 40,C 39,C 38) 176.69 0.000267 -0.08 176.61 |
|
505. D(C 20,C 40,C 39,C 17) 2.19 0.000353 0.14 2.33 |
|
506. D(C 42,C 41,C 40,C 39) 176.26 0.000570 0.16 176.43 |
|
507. D(C 42,C 41,C 40,C 20) 0.29 0.000769 0.33 0.62 |
|
508. D(C 36,C 41,C 40,C 39) -6.23 -0.000176 -0.07 -6.30 |
|
509. D(C 36,C 41,C 40,C 20) 177.80 0.000024 0.10 177.90 |
|
510. D(C 42,C 41,C 36,C 37) -176.17 -0.001443 -0.24 -176.41 |
|
511. D(C 42,C 41,C 36,C 34) 4.30 0.000304 0.35 4.65 |
|
512. D(C 40,C 41,C 36,C 37) 6.30 -0.000549 0.00 6.30 |
|
513. D(C 40,C 41,C 36,C 34) -173.23 0.001198 0.60 -172.64 |
|
514. D(C 30,C 42,C 41,C 36) -0.44 -0.000556 0.08 -0.36 |
|
515. D(C 22,C 42,C 41,C 40) -2.42 -0.000805 -0.18 -2.60 |
|
516. D(C 22,C 42,C 41,C 36) -179.95 0.000051 0.04 -179.91 |
|
517. D(C 41,C 42,C 30,C 31) -0.72 0.000881 0.01 -0.71 |
|
518. D(C 41,C 42,C 30,C 29) -174.26 -0.000005 0.23 -174.03 |
|
519. D(C 22,C 42,C 30,C 31) 178.79 0.000292 0.04 178.84 |
|
520. D(C 22,C 42,C 30,C 29) 5.26 -0.000594 0.26 5.52 |
|
521. D(C 41,C 42,C 22,C 23) 178.35 -0.000460 -0.09 178.26 |
|
522. D(C 41,C 42,C 22,C 21) 1.58 0.000248 -0.11 1.46 |
|
523. D(C 30,C 42,C 22,C 23) -1.18 0.000100 -0.11 -1.29 |
|
524. D(C 30,C 42,C 41,C 40) 177.10 -0.001412 -0.14 176.95 |
|
525. D(C 30,C 42,C 22,C 21) -177.95 0.000808 -0.14 -178.09 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 25 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.925660 -2.407599 4.461288 |
|
C 5.839291 -1.420118 3.575431 |
|
C 7.099295 -0.749955 3.109435 |
|
C 6.997569 0.136628 1.882249 |
|
C 8.352940 0.800791 1.660740 |
|
C 9.263417 -0.345297 1.288555 |
|
C 10.456164 -0.199520 0.455962 |
|
C 10.691103 -0.869449 -0.840915 |
|
C 11.397679 0.274414 -1.578661 |
|
C 12.789237 0.543666 -1.012297 |
|
C 12.806227 0.592168 0.486639 |
|
C 13.983440 0.793012 1.246612 |
|
C 15.111088 1.584288 0.634814 |
|
C 16.456118 1.495215 1.351165 |
|
C 16.389239 1.075938 2.788648 |
|
C 17.560608 1.136471 3.527998 |
|
C 17.573567 0.762812 4.853204 |
|
C 16.428512 0.271711 5.459296 |
|
C 16.528246 -0.080929 6.915128 |
|
C 15.303854 -0.760263 7.529601 |
|
C 14.176326 -1.066502 6.585553 |
|
C 13.160651 -1.843046 7.062596 |
|
C 12.000041 -2.099158 6.314607 |
|
C 10.945046 -2.810686 6.876436 |
|
C 9.735495 -2.937831 6.208460 |
|
C 8.596340 -3.478279 6.843170 |
|
C 7.363153 -3.367402 6.278445 |
|
C 7.215135 -2.793615 5.005057 |
|
C 8.358674 -2.430890 4.288808 |
|
C 9.614213 -2.426439 4.881610 |
|
C 10.721892 -1.773009 4.251919 |
|
C 10.598411 -1.220884 2.955165 |
|
C 9.389836 -1.363685 2.263909 |
|
C 8.128151 -1.866934 2.915777 |
|
C 11.703211 -0.381895 2.438887 |
|
C 11.652192 0.181421 1.133251 |
|
C 12.889697 -0.256612 3.156749 |
|
C 14.007418 0.440741 2.585171 |
|
C 15.219742 0.592284 3.375686 |
|
C 15.253959 0.144531 4.713511 |
|
C 14.117610 -0.556011 5.272967 |
|
C 12.985724 -0.806748 4.479959 |
|
C 11.902271 -1.557257 5.000935 |
|
H 5.041000 -2.876938 4.867995 |
|
H 4.891619 -1.027685 3.240638 |
|
H 7.483349 -0.128385 3.937074 |
|
H 6.202699 0.872773 2.010485 |
|
H 6.766407 -0.474772 1.004507 |
|
H 8.658903 1.340876 2.569338 |
|
H 8.325405 1.483581 0.811116 |
|
H 9.740077 -1.068487 -1.336010 |
|
H 11.281969 -1.793339 -0.815528 |
|
H 11.481725 0.058455 -2.644064 |
|
H 10.775503 1.168053 -1.462626 |
|
H 13.390276 -0.344769 -1.248845 |
|
H 13.245739 1.398561 -1.507357 |
|
H 14.779641 2.629150 0.643892 |
|
H 15.256417 1.296615 -0.404742 |
|
H 17.113165 0.783763 0.836699 |
|
H 16.947687 2.469270 1.290744 |
|
H 18.465495 1.493961 3.058207 |
|
H 18.486191 0.836472 5.427504 |
|
H 16.740678 0.845064 7.458656 |
|
H 17.406563 -0.720357 7.044464 |
|
H 15.606766 -1.696398 8.006087 |
|
H 14.896767 -0.128888 8.326234 |
|
H 13.224177 -2.252530 8.061261 |
|
H 11.045096 -3.197773 7.879907 |
|
H 8.714818 -3.921092 7.821863 |
|
H 6.486500 -3.701137 6.816342 |
|
H 7.685614 -2.649629 2.276039 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.197875 -4.549702 8.430613 |
|
1 C 6.0000 0 12.011 11.034661 -2.683635 6.756585 |
|
2 C 6.0000 0 12.011 13.415724 -1.417210 5.875980 |
|
3 C 6.0000 0 12.011 13.223489 0.258189 3.556936 |
|
4 C 6.0000 0 12.011 15.784769 1.513275 3.138343 |
|
5 C 6.0000 0 12.011 17.505322 -0.652517 2.435016 |
|
6 C 6.0000 0 12.011 19.759286 -0.377038 0.861643 |
|
7 C 6.0000 0 12.011 20.203257 -1.643021 -1.589100 |
|
8 C 6.0000 0 12.011 21.538491 0.518568 -2.983236 |
|
9 C 6.0000 0 12.011 24.168155 1.027380 -1.912963 |
|
10 C 6.0000 0 12.011 24.200262 1.119035 0.919615 |
|
11 C 6.0000 0 12.011 26.424873 1.498576 2.355756 |
|
12 C 6.0000 0 12.011 28.555819 2.993870 1.199625 |
|
13 C 6.0000 0 12.011 31.097556 2.825547 2.553332 |
|
14 C 6.0000 0 12.011 30.971173 2.033229 5.269782 |
|
15 C 6.0000 0 12.011 33.184739 2.147619 6.666950 |
|
16 C 6.0000 0 12.011 33.209229 1.441505 9.171226 |
|
17 C 6.0000 0 12.011 31.045389 0.513459 10.316575 |
|
18 C 6.0000 0 12.011 31.233858 -0.152934 13.067698 |
|
19 C 6.0000 0 12.011 28.920092 -1.436690 14.228883 |
|
20 C 6.0000 0 12.011 26.789373 -2.015398 12.444891 |
|
21 C 6.0000 0 12.011 24.870025 -3.482852 13.346372 |
|
22 C 6.0000 0 12.011 22.676791 -3.966834 11.932878 |
|
23 C 6.0000 0 12.011 20.683140 -5.311426 12.994580 |
|
24 C 6.0000 0 12.011 18.397420 -5.551696 11.732289 |
|
25 C 6.0000 0 12.011 16.244728 -6.572995 12.931718 |
|
26 C 6.0000 0 12.011 13.914343 -6.363468 11.864541 |
|
27 C 6.0000 0 12.011 13.634630 -5.279167 9.458187 |
|
28 C 6.0000 0 12.011 15.795605 -4.593716 8.104672 |
|
29 C 6.0000 0 12.011 18.168229 -4.585306 9.224906 |
|
30 C 6.0000 0 12.011 20.261440 -3.350502 8.034962 |
|
31 C 6.0000 0 12.011 20.028095 -2.307137 5.584452 |
|
32 C 6.0000 0 12.011 17.744219 -2.576991 4.278168 |
|
33 C 6.0000 0 12.011 15.359980 -3.527994 5.510021 |
|
34 C 6.0000 0 12.011 22.115864 -0.721676 4.608829 |
|
35 C 6.0000 0 12.011 22.019452 0.342837 2.141534 |
|
36 C 6.0000 0 12.011 24.357997 -0.484926 5.965390 |
|
37 C 6.0000 0 12.011 26.470185 0.832880 4.885265 |
|
38 C 6.0000 0 12.011 28.761144 1.119254 6.379122 |
|
39 C 6.0000 0 12.011 28.825805 0.273123 8.907246 |
|
40 C 6.0000 0 12.011 26.678416 -1.050709 9.964464 |
|
41 C 6.0000 0 12.011 24.539462 -1.524533 8.465896 |
|
42 C 6.0000 0 12.011 22.492032 -2.942788 9.450397 |
|
43 H 1.0000 0 1.008 9.526110 -5.436626 9.199178 |
|
44 H 1.0000 0 1.008 9.243820 -1.942043 6.123919 |
|
45 H 1.0000 0 1.008 14.141480 -0.242613 7.439991 |
|
46 H 1.0000 0 1.008 11.721402 1.649301 3.799265 |
|
47 H 1.0000 0 1.008 12.786657 -0.897189 1.898243 |
|
48 H 1.0000 0 1.008 16.362956 2.533889 4.855344 |
|
49 H 1.0000 0 1.008 15.732736 2.803562 1.532787 |
|
50 H 1.0000 0 1.008 18.406078 -2.019148 -2.524692 |
|
51 H 1.0000 0 1.008 21.319832 -3.388920 -1.541124 |
|
52 H 1.0000 0 1.008 21.697316 0.110463 -4.996557 |
|
53 H 1.0000 0 1.008 20.362750 2.207300 -2.763962 |
|
54 H 1.0000 0 1.008 25.303955 -0.651520 -2.359975 |
|
55 H 1.0000 0 1.008 25.030819 2.642898 -2.848491 |
|
56 H 1.0000 0 1.008 27.929473 4.968373 1.216779 |
|
57 H 1.0000 0 1.008 28.830450 2.450248 -0.764852 |
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58 H 1.0000 0 1.008 32.339196 1.481098 1.581133 |
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59 H 1.0000 0 1.008 32.026488 4.666244 2.439154 |
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60 H 1.0000 0 1.008 34.894729 2.823177 5.779175 |
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61 H 1.0000 0 1.008 34.933838 1.580703 10.256496 |
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62 H 1.0000 0 1.008 31.635296 1.596940 14.094816 |
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63 H 1.0000 0 1.008 32.893638 -1.361277 13.312108 |
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64 H 1.0000 0 1.008 29.492513 -3.205728 15.129311 |
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65 H 1.0000 0 1.008 28.150809 -0.243564 15.734301 |
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66 H 1.0000 0 1.008 24.990074 -4.256664 15.233576 |
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67 H 1.0000 0 1.008 20.872206 -6.042915 14.890866 |
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68 H 1.0000 0 1.008 16.468620 -7.409789 14.781179 |
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69 H 1.0000 0 1.008 12.257709 -6.994135 12.881019 |
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70 H 1.0000 0 1.008 14.523706 -5.007073 4.301090 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:29.251 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.61253378045585 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.3161840 -0.108316E+03 0.122E-01 0.24 0.0 T |
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2 -108.3137744 0.240961E-02 0.172E-01 0.23 1.0 T |
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3 -108.3083838 0.539060E-02 0.325E-01 0.25 1.0 T |
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4 -108.3145327 -0.614897E-02 0.128E-01 0.24 1.0 T |
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5 -108.3161759 -0.164317E-02 0.288E-02 0.23 1.0 T |
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6 -108.3162667 -0.907741E-04 0.439E-03 0.23 2.7 T |
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7 -108.3162672 -0.531373E-06 0.300E-03 0.23 4.0 T |
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8 -108.3162672 0.200250E-07 0.181E-03 0.23 6.6 T |
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9 -108.3162673 -0.153279E-06 0.308E-04 0.23 38.6 T |
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10 -108.3162673 -0.674410E-08 0.165E-04 0.23 71.9 T |
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|
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*** convergence criteria satisfied after 10 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6524830 -17.7550 |
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... ... ... ... |
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94 2.0000 -0.3825888 -10.4108 |
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95 2.0000 -0.3794718 -10.3260 |
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96 2.0000 -0.3711483 -10.0995 |
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97 2.0000 -0.3648236 -9.9274 |
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98 2.0000 -0.3606096 -9.8127 |
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99 2.0000 -0.3355025 -9.1295 |
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100 1.9777 -0.3076805 -8.3724 (HOMO) |
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101 0.0223 -0.2991554 -8.1404 (LUMO) |
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102 -0.2691879 -7.3250 |
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103 -0.2432695 -6.6197 |
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104 -0.2322930 -6.3210 |
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105 -0.2274862 -6.1902 |
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... ... ... |
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200 0.7581064 20.6291 |
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------------------------------------------------------------- |
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HL-Gap 0.0085251 Eh 0.2320 eV |
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Fermi-level -0.3034179 Eh -8.2564 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.185 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.328%) |
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Dispersion ... 0 min, 0.002 sec ( 0.886%) |
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classical contributions ... 0 min, 0.000 sec ( 0.189%) |
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integral evaluation ... 0 min, 0.021 sec ( 11.239%) |
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iterations ... 0 min, 0.087 sec ( 47.166%) |
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molecular gradient ... 0 min, 0.073 sec ( 39.743%) |
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printout ... 0 min, 0.001 sec ( 0.440%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.406576967830 Eh :: |
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:: gradient norm 0.141583487652 Eh/a0 :: |
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:: HOMO-LUMO gap 0.231981115677 eV :: |
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::.................................................:: |
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:: SCC energy -108.316267337282 Eh :: |
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:: -> isotropic ES 0.006015619884 Eh :: |
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:: -> anisotropic ES 0.012097697781 Eh :: |
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:: -> anisotropic XC 0.047942387722 Eh :: |
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:: -> dispersion -0.113591343885 Eh :: |
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:: repulsion energy 1.909295610605 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.406576967830 Eh | |
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| GRADIENT NORM 0.141583487652 Eh/α | |
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| HOMO-LUMO GAP 0.231981115677 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:29.466 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.215 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.196 sec |
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* ratio c/w: 0.911 speedup |
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SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.185 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.166 sec |
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* ratio c/w: 0.896 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.406576967830 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
|
Current Energy .... -106.406576968 Eh |
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Current gradient norm .... 0.141583488 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.022528118 |
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Lowest eigenvalues of augmented Hessian: |
|
-1.070921421 -0.015518186 0.001896543 0.007898582 0.009882039 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.340563742 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0509995696 RMS(Int)= 0.3863158581 |
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Iter 1: RMS(Cart)= 0.0012906899 RMS(Int)= 0.0004639037 |
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Iter 2: RMS(Cart)= 0.0000584926 RMS(Int)= 0.0000186859 |
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Iter 3: RMS(Cart)= 0.0000032809 RMS(Int)= 0.0000014159 |
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Iter 4: RMS(Cart)= 0.0000001773 RMS(Int)= 0.0000000677 |
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Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000049 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0031648026 0.0000050000 NO |
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RMS gradient 0.0047421699 0.0001000000 NO |
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MAX gradient 0.0370559230 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0929351526 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0098 Max(Angles) 1.84 |
|
Max(Dihed) 5.32 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3294 -0.004945 -0.0016 1.3278 |
|
2. B(C 2,C 1) 1.5013 0.000111 -0.0019 1.4993 |
|
3. B(C 3,C 2) 1.5174 -0.003532 -0.0012 1.5161 |
|
4. B(C 4,C 3) 1.5255 -0.000572 -0.0024 1.5232 |
|
5. B(C 5,C 4) 1.5103 0.003226 -0.0002 1.5101 |
|
6. B(C 6,C 5) 1.4619 -0.001327 0.0098 1.4717 |
|
7. B(C 7,C 6) 1.4785 -0.010952 -0.0016 1.4769 |
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8. B(C 8,C 7) 1.5336 -0.004852 -0.0028 1.5308 |
|
9. B(C 9,C 8) 1.5263 0.001176 0.0011 1.5274 |
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10. B(C 10,C 9) 1.4998 -0.007869 -0.0003 1.4995 |
|
11. B(C 11,C 10) 1.4155 0.023949 0.0032 1.4187 |
|
12. B(C 12,C 11) 1.5073 0.003275 0.0011 1.5084 |
|
13. B(C 13,C 12) 1.5265 -0.000570 0.0002 1.5266 |
|
14. B(C 14,C 13) 1.4989 -0.001637 -0.0006 1.4983 |
|
15. B(C 15,C 14) 1.3865 0.004353 0.0006 1.3871 |
|
16. B(C 16,C 15) 1.3769 -0.007747 -0.0010 1.3760 |
|
17. B(C 17,C 16) 1.3855 0.003394 0.0004 1.3859 |
|
18. B(C 18,C 17) 1.5012 -0.001126 -0.0002 1.5011 |
|
19. B(C 19,C 18) 1.5291 -0.001641 -0.0002 1.5289 |
|
20. B(C 20,C 19) 1.5021 -0.001258 -0.0001 1.5020 |
|
21. B(C 21,C 20) 1.3646 -0.002245 -0.0001 1.3645 |
|
22. B(C 22,C 21) 1.4043 -0.008345 -0.0016 1.4027 |
|
23. B(C 23,C 22) 1.3910 0.000264 -0.0009 1.3901 |
|
24. B(C 24,C 23) 1.3876 -0.007210 -0.0017 1.3859 |
|
25. B(C 25,C 24) 1.4116 -0.001805 -0.0011 1.4105 |
|
26. B(C 26,C 25) 1.3609 -0.003766 -0.0010 1.3599 |
|
27. B(C 27,C 26) 1.4045 -0.000350 -0.0010 1.4035 |
|
28. B(C 27,C 0) 1.4517 -0.002437 -0.0014 1.4503 |
|
29. B(C 28,C 27) 1.3972 0.000186 0.0026 1.3999 |
|
30. B(C 29,C 28) 1.3885 -0.009093 -0.0020 1.3865 |
|
31. B(C 29,C 24) 1.4272 -0.000162 0.0006 1.4277 |
|
32. B(C 30,C 29) 1.4319 0.003201 0.0020 1.4340 |
|
33. B(C 31,C 30) 1.4148 -0.002674 -0.0043 1.4105 |
|
34. B(C 32,C 31) 1.3996 -0.022342 0.0041 1.4037 |
|
35. B(C 32,C 5) 1.4158 0.003520 -0.0063 1.4095 |
|
36. B(C 33,C 32) 1.5067 -0.002363 0.0064 1.5130 |
|
37. B(C 33,C 28) 1.5021 -0.004456 0.0024 1.5045 |
|
38. B(C 33,C 2) 1.5309 -0.005188 -0.0029 1.5280 |
|
39. B(C 34,C 31) 1.4802 0.037056 0.0014 1.4816 |
|
40. B(C 35,C 34) 1.4229 -0.013045 0.0013 1.4242 |
|
41. B(C 35,C 10) 1.3851 -0.019919 0.0007 1.3859 |
|
42. B(C 35,C 6) 1.4263 0.007292 -0.0082 1.4181 |
|
43. B(C 36,C 34) 1.3924 -0.008327 -0.0016 1.3908 |
|
44. B(C 37,C 36) 1.4361 0.014467 0.0025 1.4386 |
|
45. B(C 37,C 11) 1.3843 -0.019904 -0.0014 1.3829 |
|
46. B(C 38,C 37) 1.4552 0.010168 0.0017 1.4569 |
|
47. B(C 38,C 14) 1.3951 -0.006076 -0.0007 1.3943 |
|
48. B(C 39,C 38) 1.4112 -0.005363 -0.0005 1.4107 |
|
49. B(C 39,C 17) 1.3971 -0.004210 -0.0005 1.3966 |
|
50. B(C 40,C 39) 1.4474 0.010242 0.0006 1.4480 |
|
51. B(C 40,C 20) 1.4096 -0.003689 -0.0017 1.4079 |
|
52. B(C 41,C 40) 1.4046 0.000398 0.0012 1.4058 |
|
53. B(C 41,C 36) 1.4362 0.006132 0.0004 1.4366 |
|
54. B(C 42,C 41) 1.4172 0.003606 -0.0012 1.4160 |
|
55. B(C 42,C 30) 1.4145 0.001081 0.0022 1.4167 |
|
56. B(C 42,C 22) 1.4244 0.000248 -0.0001 1.4243 |
|
57. B(H 43,C 0) 1.0809 -0.000321 0.0001 1.0809 |
|
58. B(H 44,C 1) 1.0790 -0.000487 -0.0002 1.0788 |
|
59. B(H 45,C 2) 1.1040 0.000341 0.0006 1.1046 |
|
60. B(H 46,C 3) 1.0909 -0.002306 -0.0002 1.0907 |
|
61. B(H 47,C 3) 1.0944 0.001191 0.0003 1.0947 |
|
62. B(H 48,C 4) 1.1004 0.007748 -0.0002 1.1001 |
|
63. B(H 49,C 4) 1.0903 -0.002660 0.0005 1.0908 |
|
64. B(H 50,C 7) 1.0905 -0.002949 0.0004 1.0909 |
|
65. B(H 51,C 7) 1.0970 0.005988 0.0004 1.0973 |
|
66. B(H 52,C 8) 1.0903 -0.002924 -0.0002 1.0902 |
|
67. B(H 53,C 8) 1.0951 0.001421 0.0002 1.0952 |
|
68. B(H 54,C 9) 1.0984 -0.000914 0.0001 1.0985 |
|
69. B(H 55,C 9) 1.0883 -0.001031 -0.0007 1.0876 |
|
70. B(H 56,C 12) 1.0962 -0.000084 -0.0002 1.0960 |
|
71. B(H 57,C 12) 1.0884 -0.001590 -0.0002 1.0882 |
|
72. B(H 58,C 13) 1.0966 0.000428 0.0002 1.0968 |
|
73. B(H 59,C 13) 1.0927 -0.000520 -0.0001 1.0926 |
|
74. B(H 60,C 15) 1.0804 -0.000402 -0.0001 1.0803 |
|
75. B(H 61,C 16) 1.0808 -0.000201 -0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0945 -0.000120 -0.0001 1.0944 |
|
77. B(H 63,C 18) 1.0941 0.000047 0.0000 1.0941 |
|
78. B(H 64,C 19) 1.0932 -0.000102 0.0001 1.0933 |
|
79. B(H 65,C 19) 1.0950 0.000182 -0.0001 1.0949 |
|
80. B(H 66,C 21) 1.0812 -0.000448 -0.0002 1.0811 |
|
81. B(H 67,C 23) 1.0802 -0.000357 -0.0002 1.0800 |
|
82. B(H 68,C 25) 1.0807 -0.000031 -0.0001 1.0807 |
|
83. B(H 69,C 26) 1.0813 -0.000080 0.0000 1.0814 |
|
84. B(H 70,C 33) 1.1035 0.002190 0.0004 1.1039 |
|
85. A(C 1,C 0,C 27) 120.32 0.000032 0.06 120.38 |
|
86. A(C 27,C 0,H 43) 118.07 0.000214 -0.04 118.03 |
|
87. A(C 1,C 0,H 43) 121.34 -0.000494 0.01 121.35 |
|
88. A(C 0,C 1,C 2) 118.94 0.001628 -0.07 118.86 |
|
89. A(C 0,C 1,H 44) 122.28 -0.001054 0.14 122.41 |
|
90. A(C 2,C 1,H 44) 118.59 -0.000790 0.03 118.62 |
|
91. A(C 33,C 2,H 45) 105.77 0.002469 -0.78 104.99 |
|
92. A(C 3,C 2,C 33) 111.66 0.000297 0.39 112.05 |
|
93. A(C 1,C 2,H 45) 108.09 0.000216 0.21 108.30 |
|
94. A(C 1,C 2,C 33) 106.12 -0.003937 0.38 106.50 |
|
95. A(C 1,C 2,C 3) 117.10 0.006117 -0.25 116.85 |
|
96. A(C 3,C 2,H 45) 107.50 -0.005287 -0.05 107.45 |
|
97. A(C 2,C 3,C 4) 108.20 0.003691 0.09 108.28 |
|
98. A(C 4,C 3,H 46) 111.75 -0.004753 0.40 112.15 |
|
99. A(C 2,C 3,H 47) 109.66 -0.000557 0.12 109.78 |
|
100. A(C 4,C 3,H 47) 108.33 0.001421 -0.37 107.96 |
|
101. A(C 2,C 3,H 46) 110.37 -0.000985 -0.22 110.14 |
|
102. A(H 46,C 3,H 47) 108.50 0.001238 -0.02 108.48 |
|
103. A(C 3,C 4,H 48) 109.93 -0.001388 0.56 110.49 |
|
104. A(C 3,C 4,H 49) 111.31 0.002207 -0.21 111.10 |
|
105. A(C 5,C 4,H 48) 114.10 0.012662 0.75 114.85 |
|
106. A(C 3,C 4,C 5) 103.95 -0.008750 -0.18 103.77 |
|
107. A(H 48,C 4,H 49) 110.06 -0.000090 0.36 110.43 |
|
108. A(C 5,C 4,H 49) 107.36 -0.004950 -1.24 106.12 |
|
109. A(C 4,C 5,C 6) 123.82 -0.001650 -0.96 122.86 |
|
110. A(C 4,C 5,C 32) 115.46 -0.005197 1.84 117.30 |
|
111. A(C 6,C 5,C 32) 113.03 0.005580 -0.20 112.83 |
|
112. A(C 7,C 6,C 35) 113.85 -0.003288 1.23 115.08 |
|
113. A(C 5,C 6,C 35) 116.13 0.008377 0.77 116.90 |
|
114. A(C 5,C 6,C 7) 125.74 -0.006084 -0.24 125.49 |
|
115. A(C 6,C 7,H 51) 116.55 0.011337 0.32 116.86 |
|
116. A(C 8,C 7,H 50) 108.63 0.001857 -0.20 108.44 |
|
117. A(C 6,C 7,H 50) 110.02 -0.001756 -0.09 109.93 |
|
118. A(C 6,C 7,C 8) 99.05 -0.013081 -0.20 98.85 |
|
119. A(H 50,C 7,H 51) 109.06 -0.002070 -0.06 109.00 |
|
120. A(C 8,C 7,H 51) 113.03 0.002760 0.19 113.22 |
|
121. A(C 7,C 8,C 9) 111.91 0.005774 0.22 112.12 |
|
122. A(C 9,C 8,H 52) 109.10 -0.001155 -0.06 109.04 |
|
123. A(C 7,C 8,H 52) 110.97 -0.005873 -0.19 110.78 |
|
124. A(C 9,C 8,H 53) 109.56 -0.001037 0.01 109.57 |
|
125. A(H 52,C 8,H 53) 108.00 0.001533 0.01 108.01 |
|
126. A(C 7,C 8,H 53) 107.21 0.000699 0.01 107.22 |
|
127. A(C 8,C 9,H 55) 110.62 0.004647 -0.09 110.54 |
|
128. A(C 10,C 9,H 55) 115.12 -0.000787 -0.04 115.08 |
|
129. A(C 8,C 9,C 10) 112.76 -0.000731 0.11 112.87 |
|
130. A(C 10,C 9,H 54) 103.60 0.001226 0.09 103.70 |
|
131. A(C 8,C 9,H 54) 106.04 -0.005945 -0.15 105.89 |
|
132. A(H 54,C 9,H 55) 107.93 0.000808 0.07 108.00 |
|
133. A(C 11,C 10,C 35) 118.97 0.001042 0.21 119.17 |
|
134. A(C 9,C 10,C 35) 116.58 -0.009554 0.13 116.72 |
|
135. A(C 9,C 10,C 11) 123.41 0.008209 0.22 123.63 |
|
136. A(C 10,C 11,C 37) 119.83 -0.007012 0.06 119.89 |
|
137. A(C 12,C 11,C 37) 120.87 -0.000395 -0.10 120.77 |
|
138. A(C 10,C 11,C 12) 118.60 0.007327 -0.26 118.34 |
|
139. A(H 56,C 12,H 57) 107.47 0.000795 0.15 107.62 |
|
140. A(C 13,C 12,H 57) 108.37 -0.001422 -0.17 108.20 |
|
141. A(C 11,C 12,C 13) 115.98 0.000933 0.10 116.08 |
|
142. A(C 11,C 12,H 57) 110.42 0.000985 0.09 110.51 |
|
143. A(C 13,C 12,H 56) 108.55 -0.000794 -0.07 108.48 |
|
144. A(C 11,C 12,H 56) 105.71 -0.000470 -0.09 105.62 |
|
145. A(C 12,C 13,C 14) 115.28 -0.000753 0.08 115.37 |
|
146. A(H 58,C 13,H 59) 106.43 -0.000107 -0.02 106.41 |
|
147. A(C 12,C 13,H 59) 108.57 -0.000015 -0.07 108.50 |
|
148. A(C 14,C 13,H 59) 108.81 0.000539 0.13 108.94 |
|
149. A(C 14,C 13,H 58) 107.17 -0.000195 -0.15 107.02 |
|
150. A(C 12,C 13,H 58) 110.22 0.000576 0.02 110.24 |
|
151. A(C 13,C 14,C 15) 117.48 0.000146 -0.04 117.44 |
|
152. A(C 15,C 14,C 38) 119.93 0.001035 0.03 119.96 |
|
153. A(C 13,C 14,C 38) 122.54 -0.001172 0.01 122.56 |
|
154. A(C 14,C 15,C 16) 120.62 -0.001391 -0.02 120.60 |
|
155. A(C 16,C 15,H 60) 120.03 0.000485 0.04 120.07 |
|
156. A(C 14,C 15,H 60) 119.35 0.000905 -0.02 119.33 |
|
157. A(C 15,C 16,H 61) 120.06 0.000592 0.04 120.10 |
|
158. A(C 17,C 16,H 61) 119.31 0.000442 -0.04 119.27 |
|
159. A(C 15,C 16,C 17) 120.63 -0.001034 -0.01 120.62 |
|
160. A(C 18,C 17,C 39) 123.51 0.001108 0.08 123.59 |
|
161. A(C 16,C 17,C 39) 119.57 0.000868 -0.01 119.57 |
|
162. A(C 16,C 17,C 18) 116.91 -0.001978 -0.07 116.84 |
|
163. A(C 19,C 18,H 62) 109.37 0.000035 0.09 109.46 |
|
164. A(C 19,C 18,H 63) 109.61 -0.000298 -0.08 109.54 |
|
165. A(H 62,C 18,H 63) 106.26 0.000070 0.00 106.26 |
|
166. A(C 17,C 18,H 63) 107.77 -0.000152 -0.07 107.70 |
|
167. A(C 17,C 18,H 62) 107.20 -0.000041 0.07 107.27 |
|
168. A(C 17,C 18,C 19) 116.16 0.000369 -0.01 116.15 |
|
169. A(C 20,C 19,H 65) 107.20 0.000083 0.09 107.29 |
|
170. A(C 20,C 19,H 64) 107.90 -0.000054 -0.06 107.84 |
|
171. A(C 18,C 19,C 20) 116.04 0.000129 -0.04 116.01 |
|
172. A(C 18,C 19,H 64) 109.49 -0.000315 -0.06 109.44 |
|
173. A(H 64,C 19,H 65) 106.24 -0.000048 -0.02 106.22 |
|
174. A(C 18,C 19,H 65) 109.50 0.000196 0.09 109.60 |
|
175. A(C 19,C 20,C 21) 117.06 -0.003978 -0.15 116.92 |
|
176. A(C 21,C 20,C 40) 120.04 0.002290 -0.02 120.02 |
|
177. A(C 19,C 20,C 40) 122.87 0.001690 0.17 123.04 |
|
178. A(C 20,C 21,C 22) 122.19 0.000445 -0.03 122.16 |
|
179. A(C 22,C 21,H 66) 118.13 -0.000298 0.04 118.17 |
|
180. A(C 20,C 21,H 66) 119.65 -0.000159 -0.01 119.64 |
|
181. A(C 21,C 22,C 23) 120.33 -0.004340 -0.22 120.11 |
|
182. A(C 23,C 22,C 42) 121.00 0.004001 0.11 121.11 |
|
183. A(C 21,C 22,C 42) 118.59 0.000309 0.10 118.70 |
|
184. A(C 22,C 23,C 24) 120.90 -0.000490 -0.09 120.81 |
|
185. A(C 24,C 23,H 67) 119.68 0.000240 0.08 119.76 |
|
186. A(C 22,C 23,H 67) 119.23 0.000161 0.05 119.27 |
|
187. A(C 23,C 24,C 29) 119.26 -0.000532 0.14 119.40 |
|
188. A(C 23,C 24,C 25) 121.47 -0.000563 -0.28 121.19 |
|
189. A(C 25,C 24,C 29) 119.12 0.001038 0.13 119.25 |
|
190. A(C 24,C 25,C 26) 120.90 -0.000695 -0.12 120.78 |
|
191. A(C 26,C 25,H 68) 120.57 0.000141 0.07 120.63 |
|
192. A(C 24,C 25,H 68) 118.40 0.000484 0.06 118.46 |
|
193. A(C 25,C 26,C 27) 120.33 -0.000457 0.01 120.35 |
|
194. A(C 27,C 26,H 69) 119.45 0.001164 0.05 119.50 |
|
195. A(C 25,C 26,H 69) 120.20 -0.000716 -0.07 120.14 |
|
196. A(C 26,C 27,C 28) 118.98 -0.000873 0.09 119.08 |
|
197. A(C 0,C 27,C 28) 117.77 -0.004342 0.12 117.89 |
|
198. A(C 0,C 27,C 26) 122.81 0.005066 -0.15 122.66 |
|
199. A(C 29,C 28,C 33) 121.86 -0.004019 0.17 122.03 |
|
200. A(C 27,C 28,C 33) 116.13 0.002105 -0.01 116.12 |
|
201. A(C 27,C 28,C 29) 121.47 0.001616 -0.19 121.28 |
|
202. A(C 28,C 29,C 30) 120.88 -0.001436 -0.00 120.88 |
|
203. A(C 24,C 29,C 30) 120.44 0.002188 -0.02 120.42 |
|
204. A(C 24,C 29,C 28) 118.21 -0.000949 0.00 118.21 |
|
205. A(C 31,C 30,C 42) 119.91 -0.002066 -0.04 119.87 |
|
206. A(C 29,C 30,C 42) 118.83 -0.001653 -0.20 118.63 |
|
207. A(C 29,C 30,C 31) 120.91 0.003777 0.19 121.10 |
|
208. A(C 32,C 31,C 34) 122.01 0.007338 -0.03 121.98 |
|
209. A(C 30,C 31,C 34) 118.41 -0.000854 -0.00 118.41 |
|
210. A(C 30,C 31,C 32) 119.22 -0.006436 0.00 119.23 |
|
211. A(C 31,C 32,C 33) 122.92 0.006932 0.02 122.94 |
|
212. A(C 5,C 32,C 33) 117.62 0.006062 -0.44 117.17 |
|
213. A(C 5,C 32,C 31) 110.12 -0.016848 0.19 110.31 |
|
214. A(C 28,C 33,C 32) 113.10 0.000424 -0.18 112.93 |
|
215. A(C 2,C 33,C 32) 111.95 -0.003841 -0.16 111.79 |
|
216. A(C 2,C 33,C 28) 105.16 -0.001908 0.04 105.20 |
|
217. A(C 32,C 33,H 70) 108.78 -0.000590 -0.09 108.68 |
|
218. A(C 28,C 33,H 70) 108.98 0.002327 -0.19 108.78 |
|
219. A(C 2,C 33,H 70) 108.74 0.003895 0.62 109.36 |
|
220. A(C 35,C 34,C 36) 117.90 -0.004318 -0.05 117.86 |
|
221. A(C 31,C 34,C 36) 120.48 -0.002570 0.06 120.53 |
|
222. A(C 31,C 34,C 35) 121.18 0.006981 0.08 121.26 |
|
223. A(C 10,C 35,C 34) 121.06 0.007223 0.19 121.25 |
|
224. A(C 6,C 35,C 34) 111.10 -0.020797 -0.23 110.88 |
|
225. A(C 6,C 35,C 10) 123.79 0.011780 0.29 124.08 |
|
226. A(C 37,C 36,C 41) 120.04 -0.002044 -0.01 120.03 |
|
227. A(C 34,C 36,C 41) 119.83 -0.001563 -0.09 119.75 |
|
228. A(C 34,C 36,C 37) 120.11 0.003575 0.09 120.20 |
|
229. A(C 36,C 37,C 38) 118.87 -0.000470 -0.10 118.77 |
|
230. A(C 11,C 37,C 38) 120.88 0.001755 0.10 120.98 |
|
231. A(C 11,C 37,C 36) 119.67 -0.001418 0.00 119.67 |
|
232. A(C 37,C 38,C 39) 120.14 -0.000363 0.06 120.21 |
|
233. A(C 14,C 38,C 39) 119.25 0.000560 -0.02 119.23 |
|
234. A(C 14,C 38,C 37) 120.39 -0.000256 -0.04 120.36 |
|
235. A(C 38,C 39,C 40) 120.06 0.001170 0.04 120.10 |
|
236. A(C 17,C 39,C 40) 119.85 -0.001127 -0.07 119.79 |
|
237. A(C 17,C 39,C 38) 119.84 -0.000058 0.03 119.87 |
|
238. A(C 39,C 40,C 41) 120.06 0.002641 -0.03 120.02 |
|
239. A(C 20,C 40,C 41) 119.65 -0.000412 0.04 119.69 |
|
240. A(C 20,C 40,C 39) 120.17 -0.002238 -0.01 120.16 |
|
241. A(C 40,C 41,C 42) 120.20 -0.003052 -0.03 120.17 |
|
242. A(C 36,C 41,C 42) 119.37 0.003938 -0.03 119.33 |
|
243. A(C 36,C 41,C 40) 120.37 -0.000924 0.05 120.43 |
|
244. A(C 30,C 42,C 41) 121.61 0.003139 0.05 121.66 |
|
245. A(C 22,C 42,C 41) 119.21 0.000372 -0.08 119.13 |
|
246. A(C 22,C 42,C 30) 119.18 -0.003516 0.02 119.20 |
|
247. D(C 2,C 1,C 0,C 27) 2.34 0.000648 -0.35 1.99 |
|
248. D(H 44,C 1,C 0,C 27) -172.46 0.003504 -1.02 -173.47 |
|
249. D(H 44,C 1,C 0,H 43) 1.47 0.000736 -0.73 0.74 |
|
250. D(C 2,C 1,C 0,H 43) 176.27 -0.002119 -0.07 176.20 |
|
251. D(C 3,C 2,C 1,H 44) -18.71 0.002094 1.52 -17.19 |
|
252. D(C 33,C 2,C 1,C 0) 40.88 0.003353 0.19 41.07 |
|
253. D(C 33,C 2,C 1,H 44) -144.13 0.000584 0.84 -143.28 |
|
254. D(H 45,C 2,C 1,H 44) 102.79 -0.000460 1.46 104.25 |
|
255. D(H 45,C 2,C 1,C 0) -72.20 0.002310 0.81 -71.40 |
|
256. D(C 3,C 2,C 1,C 0) 166.29 0.004863 0.87 167.16 |
|
257. D(H 46,C 3,C 2,C 33) 175.33 -0.001516 -1.15 174.19 |
|
258. D(C 4,C 3,C 2,C 33) -62.11 -0.005615 -0.73 -62.83 |
|
259. D(C 4,C 3,C 2,C 1) 175.29 -0.005330 -1.41 173.88 |
|
260. D(H 47,C 3,C 2,C 33) 55.85 -0.002083 -1.06 54.79 |
|
261. D(H 46,C 3,C 2,C 1) 52.73 -0.001231 -1.83 50.90 |
|
262. D(H 47,C 3,C 2,H 45) 171.44 -0.002076 -1.81 169.63 |
|
263. D(C 4,C 3,C 2,H 45) 53.48 -0.005608 -1.47 52.01 |
|
264. D(H 47,C 3,C 2,C 1) -66.75 -0.001798 -1.74 -68.49 |
|
265. D(H 46,C 3,C 2,H 45) -69.08 -0.001509 -1.89 -70.97 |
|
266. D(H 48,C 4,C 3,C 2) -55.48 -0.000737 -2.05 -57.53 |
|
267. D(C 5,C 4,C 3,C 2) 67.03 0.008410 -1.09 65.94 |
|
268. D(H 48,C 4,C 3,H 47) -174.29 -0.002928 -2.04 -176.33 |
|
269. D(H 49,C 4,C 3,C 2) -177.70 -0.001155 -2.80 -180.49 |
|
270. D(H 49,C 4,C 3,H 46) -55.99 -0.002913 -2.77 -58.76 |
|
271. D(H 49,C 4,C 3,H 47) 63.49 -0.003346 -2.78 60.71 |
|
272. D(C 5,C 4,C 3,H 46) -171.26 0.006652 -1.07 -172.32 |
|
273. D(C 5,C 4,C 3,H 47) -51.78 0.006219 -1.08 -52.85 |
|
274. D(H 48,C 4,C 3,H 46) 66.23 -0.002495 -2.03 64.20 |
|
275. D(C 6,C 5,C 4,H 48) -87.52 -0.003304 0.89 -86.63 |
|
276. D(C 6,C 5,C 4,H 49) 34.73 0.001242 1.01 35.73 |
|
277. D(C 6,C 5,C 4,C 3) 152.76 -0.002716 0.04 152.80 |
|
278. D(C 32,C 5,C 4,H 48) 59.67 -0.004097 2.18 61.85 |
|
279. D(C 32,C 5,C 4,H 49) -178.08 0.000449 2.30 -175.78 |
|
280. D(C 32,C 5,C 4,C 3) -60.05 -0.003509 1.34 -58.71 |
|
281. D(C 35,C 6,C 5,C 4) 85.44 -0.023827 2.20 87.65 |
|
282. D(C 35,C 6,C 5,C 32) -62.45 -0.020014 0.42 -62.03 |
|
283. D(C 7,C 6,C 5,C 4) -119.37 -0.026989 5.32 -114.05 |
|
284. D(C 7,C 6,C 5,C 32) 92.74 -0.023176 3.54 96.28 |
|
285. D(H 51,C 7,C 6,C 35) 59.24 -0.001429 1.63 60.88 |
|
286. D(H 50,C 7,C 6,C 5) 28.36 0.003767 -1.27 27.09 |
|
287. D(C 8,C 7,C 6,C 35) -62.24 -0.001447 1.39 -60.86 |
|
288. D(C 8,C 7,C 6,C 5) 142.09 -0.000870 -1.58 140.50 |
|
289. D(H 51,C 7,C 6,C 5) -96.43 -0.000852 -1.34 -97.76 |
|
290. D(H 50,C 7,C 6,C 35) -175.97 0.003189 1.70 -174.27 |
|
291. D(H 53,C 8,C 7,H 51) -174.55 -0.002535 -0.80 -175.35 |
|
292. D(H 53,C 8,C 7,H 50) 64.27 -0.003013 -0.69 63.58 |
|
293. D(H 52,C 8,C 7,H 51) 67.73 -0.001561 -0.71 67.02 |
|
294. D(H 52,C 8,C 7,C 6) -168.26 0.005111 -0.38 -168.63 |
|
295. D(H 52,C 8,C 7,H 50) -53.45 -0.002038 -0.60 -54.05 |
|
296. D(C 9,C 8,C 7,H 51) -54.40 0.000058 -0.65 -55.05 |
|
297. D(H 53,C 8,C 7,C 6) -50.54 0.004136 -0.47 -51.01 |
|
298. D(C 9,C 8,C 7,H 50) -175.58 -0.000419 -0.54 -176.13 |
|
299. D(C 9,C 8,C 7,C 6) 69.61 0.006730 -0.32 69.29 |
|
300. D(H 55,C 9,C 8,H 53) -57.61 -0.002519 -0.46 -58.07 |
|
301. D(H 55,C 9,C 8,C 7) -176.38 -0.006328 -0.61 -176.99 |
|
302. D(H 55,C 9,C 8,H 52) 60.42 -0.001945 -0.47 59.96 |
|
303. D(H 54,C 9,C 8,H 52) -56.35 -0.001912 -0.42 -56.77 |
|
304. D(H 54,C 9,C 8,H 53) -174.38 -0.002487 -0.41 -174.80 |
|
305. D(C 10,C 9,C 8,H 53) 72.91 -0.000170 -0.50 72.41 |
|
306. D(H 54,C 9,C 8,C 7) 66.84 -0.006295 -0.56 66.28 |
|
307. D(C 10,C 9,C 8,H 52) -169.05 0.000405 -0.51 -169.56 |
|
308. D(C 10,C 9,C 8,C 7) -45.86 -0.003978 -0.65 -46.51 |
|
309. D(C 11,C 10,C 9,C 8) 178.31 -0.008511 1.00 179.31 |
|
310. D(C 11,C 10,C 9,H 54) 64.12 -0.001888 1.08 65.19 |
|
311. D(C 35,C 10,C 9,H 55) 138.33 -0.001551 -0.35 137.98 |
|
312. D(C 35,C 10,C 9,C 8) 10.12 -0.006792 -0.30 9.82 |
|
313. D(C 11,C 10,C 9,H 55) -53.48 -0.003270 0.95 -52.53 |
|
314. D(C 35,C 10,C 9,H 54) -104.07 -0.000169 -0.22 -104.30 |
|
315. D(C 37,C 11,C 10,C 35) 6.99 0.001230 -2.43 4.56 |
|
316. D(C 37,C 11,C 10,C 9) -160.93 0.004135 -3.69 -164.63 |
|
317. D(C 12,C 11,C 10,C 35) -163.52 0.001794 -0.43 -163.95 |
|
318. D(C 12,C 11,C 10,C 9) 28.55 0.004699 -1.69 26.86 |
|
319. D(H 57,C 12,C 11,C 37) 147.05 -0.000157 -0.51 146.54 |
|
320. D(H 57,C 12,C 11,C 10) -42.54 -0.001367 -2.43 -44.97 |
|
321. D(H 56,C 12,C 11,C 37) -97.01 0.001006 -0.34 -97.35 |
|
322. D(H 56,C 12,C 11,C 10) 73.40 -0.000204 -2.27 71.13 |
|
323. D(C 13,C 12,C 11,C 37) 23.31 0.000226 -0.42 22.88 |
|
324. D(C 13,C 12,C 11,C 10) -166.28 -0.000984 -2.35 -168.64 |
|
325. D(H 59,C 13,C 12,H 56) -25.01 0.000027 0.27 -24.73 |
|
326. D(H 58,C 13,C 12,H 57) -24.79 -0.000408 0.37 -24.42 |
|
327. D(H 58,C 13,C 12,H 56) -141.22 -0.000156 0.33 -140.89 |
|
328. D(H 58,C 13,C 12,C 11) 100.01 0.000431 0.42 100.43 |
|
329. D(H 59,C 13,C 12,C 11) -143.78 0.000614 0.37 -143.41 |
|
330. D(C 14,C 13,C 12,H 57) -146.24 -0.000056 0.49 -145.75 |
|
331. D(C 14,C 13,C 12,H 56) 97.33 0.000196 0.45 97.78 |
|
332. D(H 59,C 13,C 12,H 57) 91.43 -0.000225 0.32 91.74 |
|
333. D(C 14,C 13,C 12,C 11) -21.44 0.000783 0.54 -20.90 |
|
334. D(C 38,C 14,C 13,H 58) -113.10 -0.001335 -0.44 -113.54 |
|
335. D(C 38,C 14,C 13,H 59) 132.19 -0.001377 -0.41 131.79 |
|
336. D(C 15,C 14,C 13,H 58) 64.57 -0.001057 -0.37 64.20 |
|
337. D(C 15,C 14,C 13,H 59) -50.13 -0.001099 -0.34 -50.47 |
|
338. D(C 38,C 14,C 13,C 12) 9.99 -0.001247 -0.48 9.52 |
|
339. D(C 15,C 14,C 13,C 12) -172.33 -0.000970 -0.41 -172.75 |
|
340. D(H 60,C 15,C 14,C 38) 178.78 0.000113 -0.03 178.74 |
|
341. D(H 60,C 15,C 14,C 13) 1.04 -0.000104 -0.09 0.95 |
|
342. D(C 16,C 15,C 14,C 38) -2.07 -0.000029 -0.09 -2.17 |
|
343. D(C 16,C 15,C 14,C 13) -179.81 -0.000246 -0.16 -179.96 |
|
344. D(H 61,C 16,C 15,C 14) -178.50 0.000056 -0.09 -178.59 |
|
345. D(C 17,C 16,C 15,H 60) -178.41 -0.000024 -0.02 -178.43 |
|
346. D(C 17,C 16,C 15,C 14) 2.45 0.000115 0.04 2.49 |
|
347. D(H 61,C 16,C 15,H 60) 0.64 -0.000083 -0.15 0.49 |
|
348. D(C 39,C 17,C 16,H 61) -178.50 -0.000035 0.13 -178.37 |
|
349. D(C 39,C 17,C 16,C 15) 0.56 -0.000091 -0.00 0.56 |
|
350. D(C 18,C 17,C 16,H 61) 2.30 0.000120 0.06 2.36 |
|
351. D(C 18,C 17,C 16,C 15) -178.65 0.000063 -0.07 -178.72 |
|
352. D(H 63,C 18,C 17,C 39) 130.56 0.000242 0.31 130.87 |
|
353. D(H 62,C 18,C 17,C 39) -115.43 0.000230 0.32 -115.11 |
|
354. D(H 62,C 18,C 17,C 16) 63.74 0.000066 0.39 64.13 |
|
355. D(H 63,C 18,C 17,C 16) -50.27 0.000078 0.39 -49.89 |
|
356. D(C 19,C 18,C 17,C 39) 7.18 0.000496 0.48 7.66 |
|
357. D(C 19,C 18,C 17,C 16) -173.65 0.000331 0.55 -173.10 |
|
358. D(H 65,C 19,C 18,H 63) 119.51 -0.000207 -0.90 118.61 |
|
359. D(H 65,C 19,C 18,C 17) -118.08 -0.000379 -1.07 -119.14 |
|
360. D(H 64,C 19,C 18,H 63) 3.40 -0.000081 -0.90 2.50 |
|
361. D(H 64,C 19,C 18,H 62) -112.72 -0.000016 -0.91 -113.64 |
|
362. D(H 64,C 19,C 18,C 17) 125.81 -0.000253 -1.07 124.75 |
|
363. D(C 20,C 19,C 18,H 63) -119.00 0.000151 -0.74 -119.75 |
|
364. D(H 65,C 19,C 18,H 62) 3.39 -0.000142 -0.91 2.47 |
|
365. D(C 20,C 19,C 18,H 62) 124.87 0.000215 -0.75 124.12 |
|
366. D(C 20,C 19,C 18,C 17) 3.41 -0.000022 -0.91 2.50 |
|
367. D(C 40,C 20,C 19,H 65) 111.39 0.000154 1.05 112.44 |
|
368. D(C 40,C 20,C 19,H 64) -134.55 0.000113 1.04 -133.51 |
|
369. D(C 40,C 20,C 19,C 18) -11.31 -0.000255 0.89 -10.42 |
|
370. D(C 21,C 20,C 19,H 65) -66.63 0.000022 0.78 -65.84 |
|
371. D(C 21,C 20,C 19,H 64) 47.43 -0.000019 0.78 48.21 |
|
372. D(C 21,C 20,C 19,C 18) 170.67 -0.000386 0.63 171.29 |
|
373. D(C 22,C 21,C 20,C 19) 174.32 -0.000572 0.09 174.41 |
|
374. D(H 66,C 21,C 20,C 40) 178.41 -0.000295 -0.29 178.13 |
|
375. D(H 66,C 21,C 20,C 19) -3.51 -0.000175 -0.02 -3.53 |
|
376. D(C 22,C 21,C 20,C 40) -3.76 -0.000692 -0.18 -3.94 |
|
377. D(C 42,C 22,C 21,H 66) 179.60 0.000129 0.40 180.00 |
|
378. D(C 42,C 22,C 21,C 20) 1.75 0.000518 0.29 2.04 |
|
379. D(C 23,C 22,C 21,H 66) 2.79 0.000616 0.42 3.21 |
|
380. D(C 23,C 22,C 21,C 20) -175.07 0.001006 0.32 -174.75 |
|
381. D(H 67,C 23,C 22,C 42) -179.19 0.000832 -0.03 -179.21 |
|
382. D(H 67,C 23,C 22,C 21) -2.45 0.000205 -0.05 -2.50 |
|
383. D(C 24,C 23,C 22,C 42) -4.28 -0.000308 -0.26 -4.53 |
|
384. D(C 24,C 23,C 22,C 21) 172.46 -0.000935 -0.28 172.18 |
|
385. D(C 29,C 24,C 23,H 67) -179.83 -0.000644 0.08 -179.75 |
|
386. D(C 29,C 24,C 23,C 22) 5.28 0.000506 0.31 5.59 |
|
387. D(C 25,C 24,C 23,H 67) 4.58 0.000169 0.30 4.88 |
|
388. D(C 25,C 24,C 23,C 22) -170.31 0.001319 0.52 -169.78 |
|
389. D(H 68,C 25,C 24,C 29) 176.04 -0.000218 -0.32 175.71 |
|
390. D(H 68,C 25,C 24,C 23) -8.37 -0.001098 -0.54 -8.91 |
|
391. D(C 26,C 25,C 24,C 29) -8.23 -0.001281 -0.25 -8.48 |
|
392. D(C 26,C 25,C 24,C 23) 167.36 -0.002161 -0.47 166.89 |
|
393. D(H 69,C 26,C 25,H 68) 1.47 0.000208 0.40 1.86 |
|
394. D(H 69,C 26,C 25,C 24) -174.17 0.001280 0.32 -173.85 |
|
395. D(C 27,C 26,C 25,H 68) -179.87 -0.000218 0.45 -179.42 |
|
396. D(C 27,C 26,C 25,C 24) 4.49 0.000854 0.37 4.86 |
|
397. D(C 28,C 27,C 26,H 69) -176.63 -0.000125 -0.08 -176.71 |
|
398. D(C 28,C 27,C 26,C 25) 4.69 0.000323 -0.13 4.56 |
|
399. D(C 0,C 27,C 26,H 69) 11.12 0.001555 -0.56 10.56 |
|
400. D(C 0,C 27,C 26,C 25) -167.55 0.002003 -0.62 -168.17 |
|
401. D(C 28,C 27,C 0,H 43) 165.60 0.000471 -0.04 165.56 |
|
402. D(C 28,C 27,C 0,C 1) -20.28 -0.002249 0.23 -20.05 |
|
403. D(C 26,C 27,C 0,H 43) -22.07 -0.000946 0.44 -21.63 |
|
404. D(C 26,C 27,C 0,C 1) 152.05 -0.003667 0.72 152.77 |
|
405. D(C 33,C 28,C 27,C 26) 177.97 0.000823 -0.15 177.83 |
|
406. D(C 33,C 28,C 27,C 0) -9.39 -0.000053 0.27 -9.12 |
|
407. D(C 29,C 28,C 27,C 26) -10.31 -0.001789 -0.25 -10.56 |
|
408. D(C 29,C 28,C 27,C 0) 162.32 -0.002666 0.17 162.49 |
|
409. D(C 30,C 29,C 28,C 33) 5.63 0.000700 0.41 6.04 |
|
410. D(C 30,C 29,C 28,C 27) -165.61 0.002921 0.52 -165.09 |
|
411. D(C 24,C 29,C 28,C 33) 177.74 -0.000749 0.25 177.99 |
|
412. D(C 24,C 29,C 28,C 27) 6.50 0.001472 0.36 6.86 |
|
413. D(C 30,C 29,C 24,C 25) 174.85 -0.001639 -0.30 174.55 |
|
414. D(C 30,C 29,C 24,C 23) -0.84 -0.000776 -0.06 -0.90 |
|
415. D(C 28,C 29,C 24,C 25) 2.70 0.000098 -0.13 2.57 |
|
416. D(C 28,C 29,C 24,C 23) -172.99 0.000962 0.11 -172.88 |
|
417. D(C 42,C 30,C 29,C 28) 167.37 -0.001171 -0.40 166.96 |
|
418. D(C 42,C 30,C 29,C 24) -4.57 0.000564 -0.24 -4.81 |
|
419. D(C 31,C 30,C 29,C 28) -5.83 -0.001577 -0.16 -5.99 |
|
420. D(C 31,C 30,C 29,C 24) -177.76 0.000159 0.00 -177.76 |
|
421. D(C 34,C 31,C 30,C 42) -2.29 -0.000267 -0.38 -2.68 |
|
422. D(C 34,C 31,C 30,C 29) 170.82 0.000177 -0.68 170.14 |
|
423. D(C 32,C 31,C 30,C 42) -175.57 -0.001232 0.65 -174.92 |
|
424. D(C 32,C 31,C 30,C 29) -2.45 -0.000789 0.35 -2.10 |
|
425. D(C 33,C 32,C 31,C 34) -162.05 0.003694 0.12 -161.94 |
|
426. D(C 33,C 32,C 31,C 30) 10.97 0.004078 -0.91 10.06 |
|
427. D(C 5,C 32,C 31,C 34) -16.43 -0.001519 -0.26 -16.70 |
|
428. D(C 5,C 32,C 31,C 30) 156.59 -0.001135 -1.29 155.30 |
|
429. D(C 33,C 32,C 5,C 6) -163.43 0.001437 -0.79 -164.23 |
|
430. D(C 33,C 32,C 5,C 4) 45.85 0.004077 -1.56 44.29 |
|
431. D(C 31,C 32,C 5,C 6) 48.91 0.005428 -0.55 48.36 |
|
432. D(C 31,C 32,C 5,C 4) -101.81 0.008067 -1.32 -103.13 |
|
433. D(H 70,C 33,C 32,C 5) 84.92 0.004825 1.72 86.64 |
|
434. D(C 28,C 33,C 32,C 31) -10.60 -0.005026 1.10 -9.51 |
|
435. D(C 28,C 33,C 32,C 5) -153.85 0.007643 1.30 -152.55 |
|
436. D(C 2,C 33,C 32,C 5) -35.27 0.002769 1.11 -34.16 |
|
437. D(H 70,C 33,C 28,C 29) 123.29 0.002241 -1.17 122.12 |
|
438. D(H 70,C 33,C 28,C 27) -65.03 0.000127 -1.33 -66.36 |
|
439. D(C 32,C 33,C 28,C 29) 2.17 0.001069 -0.80 1.37 |
|
440. D(C 32,C 33,C 28,C 27) 173.85 -0.001045 -0.96 172.89 |
|
441. D(C 2,C 33,C 28,C 29) -120.28 0.006865 -0.52 -120.80 |
|
442. D(C 2,C 33,C 28,C 27) 51.40 0.004751 -0.69 50.72 |
|
443. D(H 70,C 33,C 2,H 45) 166.49 -0.000633 0.51 167.00 |
|
444. D(H 70,C 33,C 2,C 3) -76.87 -0.005340 0.21 -76.66 |
|
445. D(H 70,C 33,C 2,C 1) 51.81 -0.000237 0.41 52.23 |
|
446. D(C 32,C 33,C 2,H 45) -73.29 -0.001193 0.71 -72.58 |
|
447. D(C 32,C 33,C 2,C 3) 43.34 -0.005900 0.41 43.76 |
|
448. D(C 2,C 33,C 32,C 31) 107.97 -0.009900 0.91 108.89 |
|
449. D(C 32,C 33,C 2,C 1) 172.03 -0.000797 0.62 172.65 |
|
450. D(C 28,C 33,C 2,H 45) 49.90 -0.004185 0.41 50.31 |
|
451. D(C 28,C 33,C 2,C 3) 166.54 -0.008892 0.11 166.65 |
|
452. D(H 70,C 33,C 32,C 31) -131.83 -0.007844 1.52 -130.31 |
|
453. D(C 28,C 33,C 2,C 1) -64.78 -0.003789 0.32 -64.46 |
|
454. D(C 36,C 34,C 31,C 32) 179.65 -0.000131 -0.40 179.25 |
|
455. D(C 36,C 34,C 31,C 30) 6.57 -0.000132 0.65 7.22 |
|
456. D(C 35,C 34,C 31,C 32) -8.14 0.000349 0.00 -8.14 |
|
457. D(C 35,C 34,C 31,C 30) 178.78 0.000349 1.05 179.83 |
|
458. D(C 10,C 35,C 34,C 31) -159.31 0.001914 -0.39 -159.71 |
|
459. D(C 6,C 35,C 34,C 36) 171.26 0.000068 0.69 171.95 |
|
460. D(C 6,C 35,C 34,C 31) -1.14 -0.000503 0.26 -0.88 |
|
461. D(C 34,C 35,C 10,C 11) -17.15 -0.004431 1.29 -15.86 |
|
462. D(C 34,C 35,C 10,C 9) 151.58 -0.005105 2.44 154.02 |
|
463. D(C 6,C 35,C 10,C 11) -172.49 0.005648 0.74 -171.75 |
|
464. D(C 6,C 35,C 10,C 9) -3.75 0.004974 1.88 -1.86 |
|
465. D(C 34,C 35,C 6,C 7) -123.76 0.008846 -2.95 -126.71 |
|
466. D(C 34,C 35,C 6,C 5) 34.37 0.004927 -0.41 33.95 |
|
467. D(C 10,C 35,C 6,C 7) 33.70 0.004875 -2.30 31.40 |
|
468. D(C 10,C 35,C 34,C 36) 13.09 0.002486 0.03 13.12 |
|
469. D(C 10,C 35,C 6,C 5) -168.17 0.000957 0.23 -167.94 |
|
470. D(C 41,C 36,C 34,C 35) 179.84 -0.000703 -1.04 178.80 |
|
471. D(C 41,C 36,C 34,C 31) -7.70 0.000624 -0.63 -8.34 |
|
472. D(C 37,C 36,C 34,C 35) 0.90 0.001298 -0.37 0.53 |
|
473. D(C 37,C 36,C 34,C 31) 173.36 0.002625 0.04 173.40 |
|
474. D(C 38,C 37,C 36,C 34) 178.08 -0.001531 -0.67 177.41 |
|
475. D(C 11,C 37,C 36,C 41) 170.41 -0.000349 -0.03 170.38 |
|
476. D(C 11,C 37,C 36,C 34) -10.66 -0.002349 -0.69 -11.34 |
|
477. D(C 38,C 37,C 11,C 12) -11.94 -0.000436 0.09 -11.85 |
|
478. D(C 38,C 37,C 11,C 10) 177.76 -0.000582 2.07 179.84 |
|
479. D(C 36,C 37,C 11,C 12) 176.97 0.000605 0.14 177.11 |
|
480. D(C 38,C 37,C 36,C 41) -0.86 0.000469 -0.01 -0.87 |
|
481. D(C 36,C 37,C 11,C 10) 6.68 0.000458 2.12 8.79 |
|
482. D(C 39,C 38,C 37,C 36) -4.54 -0.000189 0.06 -4.48 |
|
483. D(C 39,C 38,C 37,C 11) -175.70 0.000929 0.09 -175.61 |
|
484. D(C 14,C 38,C 37,C 36) 170.05 -0.000899 0.05 170.10 |
|
485. D(C 14,C 38,C 37,C 11) -1.10 0.000219 0.08 -1.02 |
|
486. D(C 39,C 38,C 14,C 15) -1.26 -0.000257 0.09 -1.16 |
|
487. D(C 39,C 38,C 14,C 13) 176.36 0.000005 0.16 176.51 |
|
488. D(C 37,C 38,C 14,C 15) -175.90 0.000496 0.09 -175.81 |
|
489. D(C 37,C 38,C 14,C 13) 1.72 0.000758 0.15 1.87 |
|
490. D(C 40,C 39,C 38,C 14) -170.06 0.000584 -0.00 -170.06 |
|
491. D(C 17,C 39,C 38,C 37) 178.87 -0.000407 -0.05 178.82 |
|
492. D(C 17,C 39,C 38,C 14) 4.22 0.000338 -0.05 4.17 |
|
493. D(C 40,C 39,C 17,C 18) -10.44 -0.000520 0.04 -10.40 |
|
494. D(C 40,C 39,C 17,C 16) 170.41 -0.000329 -0.04 170.38 |
|
495. D(C 38,C 39,C 17,C 18) 175.27 -0.000407 0.07 175.34 |
|
496. D(C 40,C 39,C 38,C 37) 4.59 -0.000161 -0.01 4.59 |
|
497. D(C 38,C 39,C 17,C 16) -3.88 -0.000216 0.00 -3.88 |
|
498. D(C 41,C 40,C 20,C 21) 2.52 -0.000098 -0.16 2.36 |
|
499. D(C 41,C 40,C 20,C 19) -175.44 -0.000114 -0.43 -175.87 |
|
500. D(C 39,C 40,C 20,C 21) -173.29 -0.000069 -0.12 -173.41 |
|
501. D(C 39,C 40,C 20,C 19) 8.75 -0.000085 -0.39 8.36 |
|
502. D(C 41,C 40,C 39,C 38) 0.83 0.000384 -0.09 0.74 |
|
503. D(C 41,C 40,C 39,C 17) -173.45 0.000568 -0.06 -173.51 |
|
504. D(C 20,C 40,C 39,C 38) 176.62 0.000224 -0.13 176.50 |
|
505. D(C 20,C 40,C 39,C 17) 2.34 0.000408 -0.10 2.25 |
|
506. D(C 42,C 41,C 40,C 39) 176.46 0.000601 0.34 176.80 |
|
507. D(C 42,C 41,C 40,C 20) 0.65 0.000837 0.38 1.02 |
|
508. D(C 36,C 41,C 40,C 39) -6.29 -0.000223 0.13 -6.15 |
|
509. D(C 36,C 41,C 40,C 20) 177.90 0.000014 0.17 178.07 |
|
510. D(C 42,C 41,C 36,C 37) -176.44 -0.001510 -0.29 -176.73 |
|
511. D(C 42,C 41,C 36,C 34) 4.62 0.000429 0.38 5.01 |
|
512. D(C 40,C 41,C 36,C 37) 6.28 -0.000503 -0.08 6.20 |
|
513. D(C 40,C 41,C 36,C 34) -172.65 0.001437 0.59 -172.07 |
|
514. D(C 30,C 42,C 41,C 36) -0.36 -0.000579 -0.11 -0.47 |
|
515. D(C 22,C 42,C 41,C 40) -2.60 -0.000870 -0.25 -2.85 |
|
516. D(C 22,C 42,C 41,C 36) -179.88 0.000076 -0.06 -179.94 |
|
517. D(C 41,C 42,C 30,C 31) -0.69 0.000944 0.12 -0.57 |
|
518. D(C 41,C 42,C 30,C 29) -173.95 0.000135 0.35 -173.60 |
|
519. D(C 22,C 42,C 30,C 31) 178.83 0.000307 0.06 178.89 |
|
520. D(C 22,C 42,C 30,C 29) 5.57 -0.000502 0.29 5.86 |
|
521. D(C 41,C 42,C 22,C 23) 178.24 -0.000527 -0.12 178.12 |
|
522. D(C 41,C 42,C 22,C 21) 1.45 0.000241 -0.08 1.37 |
|
523. D(C 30,C 42,C 22,C 23) -1.29 0.000081 -0.06 -1.35 |
|
524. D(C 30,C 42,C 41,C 40) 176.92 -0.001526 -0.31 176.61 |
|
525. D(C 30,C 42,C 22,C 21) -178.08 0.000849 -0.02 -178.10 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 26 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.929716 -2.392082 4.484147 |
|
C 5.844609 -1.426138 3.576585 |
|
C 7.105409 -0.774376 3.092462 |
|
C 6.995110 0.098223 1.857267 |
|
C 8.340491 0.776354 1.629697 |
|
C 9.265523 -0.370208 1.296499 |
|
C 10.468261 -0.212604 0.461986 |
|
C 10.664324 -0.817854 -0.871619 |
|
C 11.365232 0.355165 -1.563800 |
|
C 12.771141 0.587585 -1.014426 |
|
C 12.815125 0.574959 0.483369 |
|
C 14.003932 0.750341 1.237082 |
|
C 15.133313 1.540949 0.625003 |
|
C 16.472585 1.472548 1.354941 |
|
C 16.399187 1.061429 2.793992 |
|
C 17.566365 1.132984 3.540168 |
|
C 17.572448 0.770148 4.867568 |
|
C 16.425489 0.277947 5.470172 |
|
C 16.519127 -0.063771 6.928916 |
|
C 15.299739 -0.756201 7.538405 |
|
C 14.175884 -1.064971 6.590974 |
|
C 13.160297 -1.841363 7.068631 |
|
C 12.003502 -2.101852 6.318888 |
|
C 10.947929 -2.806524 6.886497 |
|
C 9.739130 -2.932840 6.219981 |
|
C 8.599356 -3.455123 6.866361 |
|
C 7.365492 -3.334125 6.307156 |
|
C 7.218360 -2.776590 5.027485 |
|
C 8.363495 -2.437305 4.297849 |
|
C 9.618379 -2.435648 4.887132 |
|
C 10.729857 -1.793597 4.248179 |
|
C 10.612457 -1.255228 2.949698 |
|
C 9.398291 -1.390975 2.259008 |
|
C 8.131164 -1.892246 2.915129 |
|
C 11.717614 -0.415269 2.433107 |
|
C 11.664127 0.156143 1.129977 |
|
C 12.903139 -0.288324 3.149315 |
|
C 14.022421 0.411528 2.577505 |
|
C 15.229207 0.576054 3.376683 |
|
C 15.257159 0.139192 4.717785 |
|
C 14.121104 -0.563925 5.276462 |
|
C 12.994247 -0.826164 4.478131 |
|
C 11.909737 -1.571791 5.000236 |
|
H 5.044476 -2.847367 4.905471 |
|
H 4.898480 -1.043638 3.226769 |
|
H 7.506254 -0.145537 3.907283 |
|
H 6.185687 0.819248 1.978231 |
|
H 6.778551 -0.523175 0.982431 |
|
H 8.630512 1.362160 2.514584 |
|
H 8.314707 1.411672 0.743325 |
|
H 9.698397 -0.975445 -1.353568 |
|
H 11.240473 -1.750859 -0.912804 |
|
H 11.426474 0.189732 -2.639587 |
|
H 10.751740 1.246201 -1.392875 |
|
H 13.355589 -0.297645 -1.299963 |
|
H 13.227384 1.456495 -1.483063 |
|
H 14.794039 2.583117 0.617802 |
|
H 15.293666 1.239720 -0.408288 |
|
H 17.142622 0.764215 0.852692 |
|
H 16.953302 2.451532 1.289715 |
|
H 18.472018 1.491514 3.072912 |
|
H 18.481026 0.850582 5.447274 |
|
H 16.717283 0.867501 7.468618 |
|
H 17.403956 -0.692300 7.067345 |
|
H 15.610038 -1.694100 8.006749 |
|
H 14.887885 -0.135309 8.340681 |
|
H 13.222773 -2.247744 8.068448 |
|
H 11.046446 -3.184249 7.893443 |
|
H 8.718758 -3.892045 7.847507 |
|
H 6.487864 -3.648272 6.855253 |
|
H 7.698817 -2.689967 2.286429 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.205539 -4.520380 8.473809 |
|
1 C 6.0000 0 12.011 11.044711 -2.695010 6.758765 |
|
2 C 6.0000 0 12.011 13.427278 -1.463359 5.843906 |
|
3 C 6.0000 0 12.011 13.218842 0.185615 3.509726 |
|
4 C 6.0000 0 12.011 15.761243 1.467096 3.079680 |
|
5 C 6.0000 0 12.011 17.509300 -0.699592 2.450027 |
|
6 C 6.0000 0 12.011 19.782146 -0.401763 0.873027 |
|
7 C 6.0000 0 12.011 20.152653 -1.545520 -1.647121 |
|
8 C 6.0000 0 12.011 21.477176 0.671164 -2.955154 |
|
9 C 6.0000 0 12.011 24.133959 1.110375 -1.916987 |
|
10 C 6.0000 0 12.011 24.217078 1.086515 0.913435 |
|
11 C 6.0000 0 12.011 26.463597 1.417938 2.337745 |
|
12 C 6.0000 0 12.011 28.597817 2.911971 1.181084 |
|
13 C 6.0000 0 12.011 31.128674 2.782712 2.560468 |
|
14 C 6.0000 0 12.011 30.989971 2.005811 5.279880 |
|
15 C 6.0000 0 12.011 33.195619 2.141029 6.689948 |
|
16 C 6.0000 0 12.011 33.207114 1.455369 9.198370 |
|
17 C 6.0000 0 12.011 31.039677 0.525244 10.337127 |
|
18 C 6.0000 0 12.011 31.216626 -0.120509 13.093753 |
|
19 C 6.0000 0 12.011 28.912317 -1.429013 14.245521 |
|
20 C 6.0000 0 12.011 26.788538 -2.012504 12.455136 |
|
21 C 6.0000 0 12.011 24.869357 -3.479672 13.357776 |
|
22 C 6.0000 0 12.011 22.683332 -3.971925 11.940968 |
|
23 C 6.0000 0 12.011 20.688587 -5.303561 13.013593 |
|
24 C 6.0000 0 12.011 18.404289 -5.542265 11.754061 |
|
25 C 6.0000 0 12.011 16.250427 -6.529236 12.975542 |
|
26 C 6.0000 0 12.011 13.918763 -6.300584 11.918797 |
|
27 C 6.0000 0 12.011 13.640724 -5.246995 9.500570 |
|
28 C 6.0000 0 12.011 15.804715 -4.605839 8.121758 |
|
29 C 6.0000 0 12.011 18.176103 -4.602709 9.235341 |
|
30 C 6.0000 0 12.011 20.276490 -3.389407 8.027895 |
|
31 C 6.0000 0 12.011 20.054637 -2.372037 5.574122 |
|
32 C 6.0000 0 12.011 17.760195 -2.628561 4.268906 |
|
33 C 6.0000 0 12.011 15.365673 -3.575826 5.508796 |
|
34 C 6.0000 0 12.011 22.143081 -0.784744 4.597906 |
|
35 C 6.0000 0 12.011 22.042006 0.295068 2.135348 |
|
36 C 6.0000 0 12.011 24.383399 -0.544853 5.951344 |
|
37 C 6.0000 0 12.011 26.498535 0.777675 4.870778 |
|
38 C 6.0000 0 12.011 28.779031 1.088585 6.381007 |
|
39 C 6.0000 0 12.011 28.831852 0.263034 8.915322 |
|
40 C 6.0000 0 12.011 26.685019 -1.065665 9.971068 |
|
41 C 6.0000 0 12.011 24.555569 -1.561224 8.462442 |
|
42 C 6.0000 0 12.011 22.506141 -2.970254 9.449077 |
|
43 H 1.0000 0 1.008 9.532678 -5.380744 9.269997 |
|
44 H 1.0000 0 1.008 9.256785 -1.972190 6.097710 |
|
45 H 1.0000 0 1.008 14.184764 -0.275025 7.383695 |
|
46 H 1.0000 0 1.008 11.689254 1.548154 3.738315 |
|
47 H 1.0000 0 1.008 12.809606 -0.988658 1.856526 |
|
48 H 1.0000 0 1.008 16.309303 2.574109 4.751876 |
|
49 H 1.0000 0 1.008 15.712519 2.667673 1.404682 |
|
50 H 1.0000 0 1.008 18.327314 -1.843323 -2.557873 |
|
51 H 1.0000 0 1.008 21.241415 -3.308643 -1.724950 |
|
52 H 1.0000 0 1.008 21.592907 0.358542 -4.988096 |
|
53 H 1.0000 0 1.008 20.317845 2.354978 -2.632152 |
|
54 H 1.0000 0 1.008 25.238405 -0.562467 -2.456573 |
|
55 H 1.0000 0 1.008 24.996133 2.752376 -2.802583 |
|
56 H 1.0000 0 1.008 27.956682 4.881383 1.167477 |
|
57 H 1.0000 0 1.008 28.900840 2.342732 -0.771552 |
|
58 H 1.0000 0 1.008 32.394860 1.444157 1.611354 |
|
59 H 1.0000 0 1.008 32.037098 4.632725 2.437208 |
|
60 H 1.0000 0 1.008 34.907055 2.818552 5.806963 |
|
61 H 1.0000 0 1.008 34.924077 1.607367 10.293856 |
|
62 H 1.0000 0 1.008 31.591086 1.639340 14.113643 |
|
63 H 1.0000 0 1.008 32.888711 -1.308257 13.355346 |
|
64 H 1.0000 0 1.008 29.498698 -3.201386 15.130564 |
|
65 H 1.0000 0 1.008 28.134024 -0.255697 15.761602 |
|
66 H 1.0000 0 1.008 24.987420 -4.247621 15.247158 |
|
67 H 1.0000 0 1.008 20.874758 -6.017359 14.916445 |
|
68 H 1.0000 0 1.008 16.476065 -7.354899 14.829640 |
|
69 H 1.0000 0 1.008 12.260287 -6.894236 12.954551 |
|
70 H 1.0000 0 1.008 14.548655 -5.083301 4.320725 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
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for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:30.173 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
|
------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
|
spin : 0.0 |
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first test random number : 0.98088930007659 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
|
s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3233430 -0.108323E+03 0.127E-01 0.33 0.0 T |
|
2 -108.3204938 0.284919E-02 0.195E-01 0.32 1.0 T |
|
3 -108.3193062 0.118768E-02 0.237E-01 0.33 1.0 T |
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4 -108.3233292 -0.402305E-02 0.285E-02 0.32 1.0 T |
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5 -108.3234233 -0.940509E-04 0.632E-03 0.32 1.9 T |
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6 -108.3234258 -0.258681E-05 0.296E-03 0.32 4.0 T |
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7 -108.3234255 0.296165E-06 0.306E-03 0.32 3.9 T |
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8 -108.3234258 -0.228649E-06 0.145E-03 0.32 8.2 T |
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9 -108.3234260 -0.227221E-06 0.321E-04 0.32 36.9 T |
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10 -108.3234260 -0.864567E-08 0.131E-04 0.32 90.3 T |
|
|
|
*** convergence criteria satisfied after 10 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6524185 -17.7532 |
|
... ... ... ... |
|
94 2.0000 -0.3822971 -10.4028 |
|
95 2.0000 -0.3794245 -10.3247 |
|
96 2.0000 -0.3714566 -10.1078 |
|
97 2.0000 -0.3651081 -9.9351 |
|
98 2.0000 -0.3606299 -9.8132 |
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99 2.0000 -0.3363038 -9.1513 |
|
100 1.9962 -0.3092770 -8.4159 (HOMO) |
|
101 0.0038 -0.2973782 -8.0921 (LUMO) |
|
102 -0.2681806 -7.2976 |
|
103 -0.2431002 -6.6151 |
|
104 -0.2317678 -6.3067 |
|
105 -0.2272462 -6.1837 |
|
... ... ... |
|
200 0.7599396 20.6790 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0118987 Eh 0.3238 eV |
|
Fermi-level -0.3033276 Eh -8.2540 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.160 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.380%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.984%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.222%) |
|
integral evaluation ... 0 min, 0.021 sec ( 12.979%) |
|
iterations ... 0 min, 0.062 sec ( 38.754%) |
|
molecular gradient ... 0 min, 0.074 sec ( 46.123%) |
|
printout ... 0 min, 0.001 sec ( 0.549%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.411426670986 Eh :: |
|
:: gradient norm 0.145809473217 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.323780444946 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.323426013075 Eh :: |
|
:: -> isotropic ES 0.006024028583 Eh :: |
|
:: -> anisotropic ES 0.012082928901 Eh :: |
|
:: -> anisotropic XC 0.047946155633 Eh :: |
|
:: -> dispersion -0.113555859518 Eh :: |
|
:: repulsion energy 1.911636101752 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.411426670986 Eh | |
|
| GRADIENT NORM 0.145809473217 Eh/α | |
|
| HOMO-LUMO GAP 0.323780444946 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:30.363 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.189 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.189 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.161 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.411426670990 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.411426671 Eh |
|
Current gradient norm .... 0.145809473 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.024936578 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.169548818 -0.015789656 0.000456405 0.007903142 0.009869491 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.551377925 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0512970350 RMS(Int)= 0.3863411043 |
|
Iter 1: RMS(Cart)= 0.0012574361 RMS(Int)= 0.0004397448 |
|
Iter 2: RMS(Cart)= 0.0000536817 RMS(Int)= 0.0000178694 |
|
Iter 3: RMS(Cart)= 0.0000028549 RMS(Int)= 0.0000011990 |
|
Iter 4: RMS(Cart)= 0.0000001408 RMS(Int)= 0.0000000578 |
|
Iter 5: RMS(Cart)= 0.0000000077 RMS(Int)= 0.0000000036 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0048497032 0.0000050000 NO |
|
RMS gradient 0.0048818338 0.0001000000 NO |
|
MAX gradient 0.0378080846 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0952515278 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0070 Max(Angles) 1.64 |
|
Max(Dihed) 5.46 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3281 -0.005955 -0.0009 1.3272 |
|
2. B(C 2,C 1) 1.4996 -0.000452 -0.0011 1.4985 |
|
3. B(C 3,C 2) 1.5163 -0.004347 -0.0004 1.5159 |
|
4. B(C 4,C 3) 1.5237 -0.001109 -0.0015 1.5222 |
|
5. B(C 5,C 4) 1.5104 0.003172 0.0003 1.5107 |
|
6. B(C 6,C 5) 1.4724 0.005436 0.0049 1.4772 |
|
7. B(C 7,C 6) 1.4776 -0.011531 -0.0024 1.4751 |
|
8. B(C 8,C 7) 1.5318 -0.006103 -0.0011 1.5307 |
|
9. B(C 9,C 8) 1.5272 0.001190 0.0012 1.5284 |
|
10. B(C 10,C 9) 1.4985 -0.008222 -0.0005 1.4980 |
|
11. B(C 11,C 10) 1.4185 0.027184 0.0013 1.4198 |
|
12. B(C 12,C 11) 1.5084 0.003920 0.0006 1.5090 |
|
13. B(C 13,C 12) 1.5268 -0.000620 0.0002 1.5270 |
|
14. B(C 14,C 13) 1.4984 -0.002009 -0.0003 1.4981 |
|
15. B(C 15,C 14) 1.3872 0.004699 0.0003 1.3875 |
|
16. B(C 16,C 15) 1.3761 -0.008393 -0.0005 1.3756 |
|
17. B(C 17,C 16) 1.3860 0.003468 0.0002 1.3862 |
|
18. B(C 18,C 17) 1.5012 -0.001221 -0.0001 1.5011 |
|
19. B(C 19,C 18) 1.5290 -0.001794 -0.0001 1.5289 |
|
20. B(C 20,C 19) 1.5020 -0.001451 0.0000 1.5020 |
|
21. B(C 21,C 20) 1.3647 -0.002541 -0.0001 1.3646 |
|
22. B(C 22,C 21) 1.4029 -0.009542 -0.0006 1.4023 |
|
23. B(C 23,C 22) 1.3903 -0.000335 -0.0004 1.3899 |
|
24. B(C 24,C 23) 1.3861 -0.008409 -0.0005 1.3856 |
|
25. B(C 25,C 24) 1.4106 -0.002574 -0.0004 1.4102 |
|
26. B(C 26,C 25) 1.3601 -0.004574 -0.0004 1.3596 |
|
27. B(C 27,C 26) 1.4036 -0.000849 -0.0005 1.4030 |
|
28. B(C 27,C 0) 1.4504 -0.002976 -0.0008 1.4496 |
|
29. B(C 28,C 27) 1.3996 0.001108 0.0015 1.4011 |
|
30. B(C 29,C 28) 1.3864 -0.010871 -0.0006 1.3858 |
|
31. B(C 29,C 24) 1.4277 0.000020 0.0004 1.4281 |
|
32. B(C 30,C 29) 1.4338 0.004112 0.0012 1.4350 |
|
33. B(C 31,C 30) 1.4106 -0.005196 -0.0025 1.4081 |
|
34. B(C 32,C 31) 1.4035 -0.021301 0.0029 1.4064 |
|
35. B(C 32,C 5) 1.4093 0.001498 -0.0053 1.4039 |
|
36. B(C 33,C 32) 1.5124 -0.000748 0.0042 1.5166 |
|
37. B(C 33,C 28) 1.5043 -0.004381 0.0019 1.5062 |
|
38. B(C 33,C 2) 1.5275 -0.005981 -0.0019 1.5256 |
|
39. B(C 34,C 31) 1.4811 0.037808 0.0004 1.4816 |
|
40. B(C 35,C 34) 1.4239 -0.012366 0.0010 1.4249 |
|
41. B(C 35,C 10) 1.3850 -0.020050 0.0004 1.3854 |
|
42. B(C 35,C 6) 1.4185 0.006263 -0.0070 1.4116 |
|
43. B(C 36,C 34) 1.3909 -0.009026 -0.0007 1.3902 |
|
44. B(C 37,C 36) 1.4386 0.015771 0.0015 1.4401 |
|
45. B(C 37,C 11) 1.3827 -0.021407 -0.0004 1.3823 |
|
46. B(C 38,C 37) 1.4567 0.011359 0.0008 1.4576 |
|
47. B(C 38,C 14) 1.3943 -0.006657 -0.0004 1.3939 |
|
48. B(C 39,C 38) 1.4107 -0.005621 -0.0003 1.4105 |
|
49. B(C 39,C 17) 1.3965 -0.004541 -0.0003 1.3963 |
|
50. B(C 40,C 39) 1.4481 0.010582 0.0003 1.4485 |
|
51. B(C 40,C 20) 1.4078 -0.004614 -0.0010 1.4068 |
|
52. B(C 41,C 40) 1.4057 0.000990 0.0007 1.4064 |
|
53. B(C 41,C 36) 1.4364 0.006457 0.0002 1.4366 |
|
54. B(C 42,C 41) 1.4159 0.002633 -0.0003 1.4156 |
|
55. B(C 42,C 30) 1.4167 0.001653 0.0015 1.4182 |
|
56. B(C 42,C 22) 1.4243 0.000154 0.0000 1.4243 |
|
57. B(H 43,C 0) 1.0809 -0.000365 0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0788 -0.000570 -0.0001 1.0787 |
|
59. B(H 45,C 2) 1.1046 0.000328 0.0005 1.1051 |
|
60. B(H 46,C 3) 1.0907 -0.002453 -0.0001 1.0906 |
|
61. B(H 47,C 3) 1.0947 0.001217 0.0003 1.0950 |
|
62. B(H 48,C 4) 1.1001 0.008252 -0.0008 1.0993 |
|
63. B(H 49,C 4) 1.0908 -0.002784 0.0007 1.0915 |
|
64. B(H 50,C 7) 1.0909 -0.002859 0.0000 1.0909 |
|
65. B(H 51,C 7) 1.0973 0.006398 -0.0001 1.0973 |
|
66. B(H 52,C 8) 1.0902 -0.003187 0.0000 1.0902 |
|
67. B(H 53,C 8) 1.0952 0.001513 0.0001 1.0953 |
|
68. B(H 54,C 9) 1.0985 -0.001013 0.0001 1.0986 |
|
69. B(H 55,C 9) 1.0876 -0.001392 -0.0002 1.0873 |
|
70. B(H 56,C 12) 1.0960 -0.000119 -0.0001 1.0959 |
|
71. B(H 57,C 12) 1.0882 -0.001860 0.0001 1.0883 |
|
72. B(H 58,C 13) 1.0968 0.000486 0.0001 1.0969 |
|
73. B(H 59,C 13) 1.0926 -0.000591 -0.0001 1.0925 |
|
74. B(H 60,C 15) 1.0803 -0.000474 -0.0001 1.0803 |
|
75. B(H 61,C 16) 1.0808 -0.000240 -0.0000 1.0807 |
|
76. B(H 62,C 18) 1.0944 -0.000160 -0.0001 1.0944 |
|
77. B(H 63,C 18) 1.0941 0.000061 0.0000 1.0942 |
|
78. B(H 64,C 19) 1.0933 -0.000128 0.0001 1.0934 |
|
79. B(H 65,C 19) 1.0949 0.000214 -0.0001 1.0948 |
|
80. B(H 66,C 21) 1.0811 -0.000535 -0.0001 1.0810 |
|
81. B(H 67,C 23) 1.0800 -0.000444 -0.0001 1.0798 |
|
82. B(H 68,C 25) 1.0807 -0.000043 -0.0001 1.0806 |
|
83. B(H 69,C 26) 1.0814 -0.000100 0.0000 1.0814 |
|
84. B(H 70,C 33) 1.1039 0.002431 0.0001 1.1040 |
|
85. A(C 1,C 0,C 27) 120.38 0.000284 0.01 120.39 |
|
86. A(C 27,C 0,H 43) 118.03 0.000121 -0.03 118.00 |
|
87. A(C 1,C 0,H 43) 121.35 -0.000648 0.03 121.38 |
|
88. A(C 0,C 1,C 2) 118.87 0.001590 -0.04 118.83 |
|
89. A(C 0,C 1,H 44) 122.39 -0.000972 0.11 122.49 |
|
90. A(C 2,C 1,H 44) 118.59 -0.000812 0.01 118.61 |
|
91. A(C 33,C 2,H 45) 104.99 0.002345 -0.70 104.29 |
|
92. A(C 3,C 2,C 33) 112.05 0.000029 0.40 112.45 |
|
93. A(C 1,C 2,H 45) 108.32 0.000182 0.20 108.53 |
|
94. A(C 1,C 2,C 33) 106.50 -0.003624 0.35 106.85 |
|
95. A(C 1,C 2,C 3) 116.87 0.006083 -0.26 116.60 |
|
96. A(C 3,C 2,H 45) 107.44 -0.005213 -0.06 107.38 |
|
97. A(C 2,C 3,C 4) 108.27 0.003687 0.18 108.45 |
|
98. A(C 4,C 3,H 46) 112.19 -0.004693 0.33 112.51 |
|
99. A(C 2,C 3,H 47) 109.80 -0.000662 0.17 109.97 |
|
100. A(C 4,C 3,H 47) 107.94 0.001385 -0.35 107.59 |
|
101. A(C 2,C 3,H 46) 110.12 -0.000911 -0.29 109.84 |
|
102. A(H 46,C 3,H 47) 108.49 0.001247 -0.04 108.45 |
|
103. A(C 3,C 4,H 48) 110.46 -0.001303 0.55 111.01 |
|
104. A(C 3,C 4,H 49) 111.08 0.001967 -0.26 110.82 |
|
105. A(C 5,C 4,H 48) 114.85 0.013035 0.63 115.48 |
|
106. A(C 3,C 4,C 5) 103.64 -0.008643 -0.17 103.47 |
|
107. A(H 48,C 4,H 49) 110.47 0.000400 0.25 110.72 |
|
108. A(C 5,C 4,H 49) 106.10 -0.005961 -1.11 104.99 |
|
109. A(C 4,C 5,C 6) 122.96 -0.001537 -0.91 122.05 |
|
110. A(C 4,C 5,C 32) 117.19 -0.004381 1.64 118.83 |
|
111. A(C 6,C 5,C 32) 112.81 0.004553 -0.03 112.78 |
|
112. A(C 7,C 6,C 35) 114.81 -0.002827 0.91 115.72 |
|
113. A(C 5,C 6,C 35) 116.72 0.008317 0.65 117.36 |
|
114. A(C 5,C 6,C 7) 125.18 -0.006274 -0.32 124.86 |
|
115. A(C 6,C 7,H 51) 116.86 0.011659 0.16 117.02 |
|
116. A(C 8,C 7,H 50) 108.43 0.001458 -0.00 108.43 |
|
117. A(C 6,C 7,H 50) 109.90 -0.001673 -0.05 109.85 |
|
118. A(C 6,C 7,C 8) 98.91 -0.013643 -0.06 98.85 |
|
119. A(H 50,C 7,H 51) 108.99 -0.002105 -0.05 108.94 |
|
120. A(C 8,C 7,H 51) 113.20 0.003236 0.02 113.22 |
|
121. A(C 7,C 8,C 9) 112.04 0.006199 0.16 112.19 |
|
122. A(C 9,C 8,H 52) 109.05 -0.001109 -0.08 108.97 |
|
123. A(C 7,C 8,H 52) 110.82 -0.006312 -0.08 110.74 |
|
124. A(C 9,C 8,H 53) 109.62 -0.001131 0.01 109.63 |
|
125. A(H 52,C 8,H 53) 107.99 0.001629 -0.04 107.96 |
|
126. A(C 7,C 8,H 53) 107.23 0.000645 0.02 107.25 |
|
127. A(C 8,C 9,H 55) 110.66 0.004652 -0.10 110.56 |
|
128. A(C 10,C 9,H 55) 115.16 -0.000618 -0.14 115.01 |
|
129. A(C 8,C 9,C 10) 112.66 -0.000888 0.10 112.76 |
|
130. A(C 10,C 9,H 54) 103.73 0.001314 0.19 103.93 |
|
131. A(C 8,C 9,H 54) 105.88 -0.006164 -0.02 105.86 |
|
132. A(H 54,C 9,H 55) 107.98 0.000904 -0.02 107.96 |
|
133. A(C 11,C 10,C 35) 119.06 0.000774 0.15 119.21 |
|
134. A(C 9,C 10,C 35) 116.41 -0.010018 0.09 116.50 |
|
135. A(C 9,C 10,C 11) 123.69 0.009042 0.16 123.85 |
|
136. A(C 10,C 11,C 37) 119.74 -0.007017 -0.05 119.68 |
|
137. A(C 12,C 11,C 37) 120.78 -0.000982 -0.03 120.76 |
|
138. A(C 10,C 11,C 12) 118.47 0.007831 -0.29 118.18 |
|
139. A(H 56,C 12,H 57) 107.61 0.001009 0.08 107.70 |
|
140. A(C 13,C 12,H 57) 108.20 -0.001833 -0.13 108.07 |
|
141. A(C 11,C 12,C 13) 116.06 0.001264 0.07 116.13 |
|
142. A(C 11,C 12,H 57) 110.52 0.001123 0.03 110.55 |
|
143. A(C 13,C 12,H 56) 108.50 -0.000962 0.00 108.50 |
|
144. A(C 11,C 12,H 56) 105.62 -0.000565 -0.06 105.56 |
|
145. A(C 12,C 13,C 14) 115.37 -0.000763 0.07 115.44 |
|
146. A(H 58,C 13,H 59) 106.41 -0.000103 -0.01 106.40 |
|
147. A(C 12,C 13,H 59) 108.50 -0.000044 -0.04 108.46 |
|
148. A(C 14,C 13,H 59) 108.95 0.000605 0.12 109.07 |
|
149. A(C 14,C 13,H 58) 107.01 -0.000247 -0.14 106.87 |
|
150. A(C 12,C 13,H 58) 110.24 0.000600 -0.01 110.22 |
|
151. A(C 13,C 14,C 15) 117.47 0.000141 -0.02 117.45 |
|
152. A(C 15,C 14,C 38) 119.95 0.001185 0.01 119.96 |
|
153. A(C 13,C 14,C 38) 122.55 -0.001315 0.00 122.55 |
|
154. A(C 14,C 15,C 16) 120.60 -0.001459 -0.02 120.58 |
|
155. A(C 16,C 15,H 60) 120.07 0.000522 0.03 120.10 |
|
156. A(C 14,C 15,H 60) 119.33 0.000935 -0.02 119.31 |
|
157. A(C 15,C 16,H 61) 120.10 0.000682 0.03 120.13 |
|
158. A(C 17,C 16,H 61) 119.27 0.000425 -0.03 119.24 |
|
159. A(C 15,C 16,C 17) 120.62 -0.001109 0.00 120.63 |
|
160. A(C 18,C 17,C 39) 123.58 0.001244 0.06 123.64 |
|
161. A(C 16,C 17,C 39) 119.56 0.000883 -0.00 119.56 |
|
162. A(C 16,C 17,C 18) 116.85 -0.002129 -0.05 116.80 |
|
163. A(C 19,C 18,H 62) 109.46 0.000089 0.08 109.54 |
|
164. A(C 19,C 18,H 63) 109.53 -0.000330 -0.08 109.46 |
|
165. A(H 62,C 18,H 63) 106.26 0.000067 0.00 106.26 |
|
166. A(C 17,C 18,H 63) 107.71 -0.000158 -0.06 107.64 |
|
167. A(C 17,C 18,H 62) 107.27 0.000017 0.05 107.32 |
|
168. A(C 17,C 18,C 19) 116.15 0.000303 0.00 116.15 |
|
169. A(C 20,C 19,H 65) 107.30 0.000146 0.07 107.37 |
|
170. A(C 20,C 19,H 64) 107.83 -0.000021 -0.07 107.76 |
|
171. A(C 18,C 19,C 20) 116.00 -0.000006 -0.00 116.00 |
|
172. A(C 18,C 19,H 64) 109.45 -0.000319 -0.05 109.40 |
|
173. A(H 64,C 19,H 65) 106.22 -0.000084 -0.02 106.21 |
|
174. A(C 18,C 19,H 65) 109.59 0.000281 0.06 109.65 |
|
175. A(C 19,C 20,C 21) 116.94 -0.004390 -0.11 116.83 |
|
176. A(C 21,C 20,C 40) 120.02 0.002418 -0.03 119.99 |
|
177. A(C 19,C 20,C 40) 123.02 0.001975 0.15 123.16 |
|
178. A(C 20,C 21,C 22) 122.16 0.000381 -0.01 122.15 |
|
179. A(C 22,C 21,H 66) 118.17 -0.000248 0.02 118.19 |
|
180. A(C 20,C 21,H 66) 119.64 -0.000145 -0.01 119.63 |
|
181. A(C 21,C 22,C 23) 120.13 -0.005037 -0.15 119.98 |
|
182. A(C 23,C 22,C 42) 121.11 0.004524 0.06 121.17 |
|
183. A(C 21,C 22,C 42) 118.68 0.000480 0.08 118.77 |
|
184. A(C 22,C 23,C 24) 120.80 -0.000616 -0.09 120.71 |
|
185. A(C 24,C 23,H 67) 119.74 0.000314 0.04 119.77 |
|
186. A(C 22,C 23,H 67) 119.25 0.000196 0.02 119.27 |
|
187. A(C 23,C 24,C 29) 119.40 -0.000204 0.09 119.49 |
|
188. A(C 23,C 24,C 25) 121.20 -0.001276 -0.20 121.00 |
|
189. A(C 25,C 24,C 29) 119.24 0.001413 0.09 119.33 |
|
190. A(C 24,C 25,C 26) 120.78 -0.000830 -0.10 120.67 |
|
191. A(C 26,C 25,H 68) 120.63 0.000177 0.06 120.69 |
|
192. A(C 24,C 25,H 68) 118.46 0.000583 0.04 118.50 |
|
193. A(C 25,C 26,C 27) 120.35 -0.000480 0.01 120.36 |
|
194. A(C 27,C 26,H 69) 119.50 0.001365 0.02 119.52 |
|
195. A(C 25,C 26,H 69) 120.14 -0.000895 -0.03 120.10 |
|
196. A(C 26,C 27,C 28) 119.07 -0.000858 0.08 119.15 |
|
197. A(C 0,C 27,C 28) 117.86 -0.004511 0.12 117.99 |
|
198. A(C 0,C 27,C 26) 122.68 0.005222 -0.13 122.55 |
|
199. A(C 29,C 28,C 33) 122.01 -0.003657 0.10 122.11 |
|
200. A(C 27,C 28,C 33) 116.15 0.001839 0.04 116.19 |
|
201. A(C 27,C 28,C 29) 121.29 0.001479 -0.17 121.12 |
|
202. A(C 28,C 29,C 30) 120.85 -0.001384 -0.02 120.83 |
|
203. A(C 24,C 29,C 30) 120.42 0.002233 -0.01 120.42 |
|
204. A(C 24,C 29,C 28) 118.23 -0.001070 0.00 118.23 |
|
205. A(C 31,C 30,C 42) 119.88 -0.002032 -0.02 119.86 |
|
206. A(C 29,C 30,C 42) 118.63 -0.002388 -0.14 118.49 |
|
207. A(C 29,C 30,C 31) 121.11 0.004462 0.13 121.23 |
|
208. A(C 32,C 31,C 34) 121.92 0.007157 -0.04 121.88 |
|
209. A(C 30,C 31,C 34) 118.39 -0.000415 -0.05 118.34 |
|
210. A(C 30,C 31,C 32) 119.22 -0.006742 0.03 119.25 |
|
211. A(C 31,C 32,C 33) 122.91 0.006806 0.03 122.94 |
|
212. A(C 5,C 32,C 33) 117.22 0.004942 -0.21 117.01 |
|
213. A(C 5,C 32,C 31) 110.34 -0.016056 0.23 110.57 |
|
214. A(C 28,C 33,C 32) 112.92 -0.000195 -0.09 112.83 |
|
215. A(C 2,C 33,C 32) 111.74 -0.003229 -0.32 111.42 |
|
216. A(C 2,C 33,C 28) 105.20 -0.002092 0.06 105.26 |
|
217. A(C 32,C 33,H 70) 108.70 -0.000639 -0.04 108.66 |
|
218. A(C 28,C 33,H 70) 108.79 0.002517 -0.16 108.63 |
|
219. A(C 2,C 33,H 70) 109.39 0.003938 0.57 109.96 |
|
220. A(C 35,C 34,C 36) 117.82 -0.004193 -0.10 117.72 |
|
221. A(C 31,C 34,C 36) 120.54 -0.002889 0.10 120.64 |
|
222. A(C 31,C 34,C 35) 121.25 0.007182 0.07 121.32 |
|
223. A(C 10,C 35,C 34) 121.16 0.007127 0.20 121.36 |
|
224. A(C 6,C 35,C 34) 111.00 -0.020731 -0.18 110.82 |
|
225. A(C 6,C 35,C 10) 124.01 0.011930 0.15 124.16 |
|
226. A(C 37,C 36,C 41) 120.03 -0.002435 0.00 120.03 |
|
227. A(C 34,C 36,C 41) 119.75 -0.001703 -0.09 119.67 |
|
228. A(C 34,C 36,C 37) 120.19 0.004080 0.06 120.25 |
|
229. A(C 36,C 37,C 38) 118.78 -0.000621 -0.06 118.72 |
|
230. A(C 11,C 37,C 38) 121.01 0.002119 0.09 121.11 |
|
231. A(C 11,C 37,C 36) 119.61 -0.001648 0.01 119.62 |
|
232. A(C 37,C 38,C 39) 120.20 -0.000218 0.05 120.24 |
|
233. A(C 14,C 38,C 39) 119.24 0.000408 -0.01 119.23 |
|
234. A(C 14,C 38,C 37) 120.34 -0.000256 -0.03 120.32 |
|
235. A(C 38,C 39,C 40) 120.10 0.001247 0.02 120.12 |
|
236. A(C 17,C 39,C 40) 119.78 -0.001345 -0.02 119.76 |
|
237. A(C 17,C 39,C 38) 119.87 0.000074 0.01 119.88 |
|
238. A(C 39,C 40,C 41) 120.02 0.002665 -0.02 120.00 |
|
239. A(C 20,C 40,C 41) 119.68 -0.000433 0.03 119.70 |
|
240. A(C 20,C 40,C 39) 120.16 -0.002242 -0.00 120.16 |
|
241. A(C 40,C 41,C 42) 120.19 -0.003374 0.01 120.20 |
|
242. A(C 36,C 41,C 42) 119.32 0.003959 -0.05 119.27 |
|
243. A(C 36,C 41,C 40) 120.42 -0.000628 0.04 120.46 |
|
244. A(C 30,C 42,C 41) 121.64 0.003101 0.06 121.70 |
|
245. A(C 22,C 42,C 41) 119.14 0.000468 -0.10 119.04 |
|
246. A(C 22,C 42,C 30) 119.21 -0.003574 0.03 119.25 |
|
247. D(C 2,C 1,C 0,C 27) 2.01 0.000635 -0.24 1.77 |
|
248. D(H 44,C 1,C 0,C 27) -173.47 0.003578 -1.09 -174.56 |
|
249. D(H 44,C 1,C 0,H 43) 0.73 0.000711 -0.84 -0.11 |
|
250. D(C 2,C 1,C 0,H 43) 176.21 -0.002232 0.01 176.22 |
|
251. D(C 3,C 2,C 1,H 44) -17.20 0.002365 1.51 -15.68 |
|
252. D(C 33,C 2,C 1,C 0) 41.06 0.003749 0.05 41.11 |
|
253. D(C 33,C 2,C 1,H 44) -143.28 0.000906 0.87 -142.41 |
|
254. D(H 45,C 2,C 1,H 44) 104.25 -0.000128 1.42 105.67 |
|
255. D(H 45,C 2,C 1,C 0) -71.40 0.002715 0.59 -70.81 |
|
256. D(C 3,C 2,C 1,C 0) 167.15 0.005208 0.69 167.84 |
|
257. D(H 46,C 3,C 2,C 33) 174.21 -0.001803 -0.94 173.27 |
|
258. D(C 4,C 3,C 2,C 33) -62.80 -0.005789 -0.60 -63.40 |
|
259. D(C 4,C 3,C 2,C 1) 173.92 -0.005756 -1.23 172.70 |
|
260. D(H 47,C 3,C 2,C 33) 54.81 -0.002362 -0.83 53.98 |
|
261. D(H 46,C 3,C 2,C 1) 50.93 -0.001770 -1.57 49.36 |
|
262. D(H 47,C 3,C 2,H 45) 169.63 -0.002607 -1.49 168.14 |
|
263. D(C 4,C 3,C 2,H 45) 52.01 -0.006034 -1.26 50.75 |
|
264. D(H 47,C 3,C 2,C 1) -68.46 -0.002329 -1.46 -69.92 |
|
265. D(H 46,C 3,C 2,H 45) -70.98 -0.002048 -1.60 -72.58 |
|
266. D(H 48,C 4,C 3,C 2) -57.53 -0.001237 -2.12 -59.66 |
|
267. D(C 5,C 4,C 3,C 2) 65.98 0.008386 -1.22 64.76 |
|
268. D(H 48,C 4,C 3,H 47) -176.34 -0.003249 -2.23 -178.57 |
|
269. D(H 49,C 4,C 3,C 2) 179.52 -0.002200 -2.67 176.85 |
|
270. D(H 49,C 4,C 3,H 46) -58.75 -0.003830 -2.70 -61.45 |
|
271. D(H 49,C 4,C 3,H 47) 60.72 -0.004212 -2.78 57.94 |
|
272. D(C 5,C 4,C 3,H 46) -172.29 0.006757 -1.25 -173.54 |
|
273. D(C 5,C 4,C 3,H 47) -52.82 0.006374 -1.33 -54.15 |
|
274. D(H 48,C 4,C 3,H 46) 64.20 -0.002866 -2.16 62.04 |
|
275. D(C 6,C 5,C 4,H 48) -86.61 -0.002763 0.90 -85.70 |
|
276. D(C 6,C 5,C 4,H 49) 35.72 0.001663 0.81 36.53 |
|
277. D(C 6,C 5,C 4,C 3) 152.81 -0.002509 0.06 152.86 |
|
278. D(C 32,C 5,C 4,H 48) 61.88 -0.004246 2.37 64.24 |
|
279. D(C 32,C 5,C 4,H 49) -175.80 0.000179 2.28 -173.52 |
|
280. D(C 32,C 5,C 4,C 3) -58.71 -0.003992 1.52 -57.19 |
|
281. D(C 35,C 6,C 5,C 4) 87.74 -0.023916 2.40 90.15 |
|
282. D(C 35,C 6,C 5,C 32) -61.96 -0.020069 0.55 -61.41 |
|
283. D(C 7,C 6,C 5,C 4) -113.90 -0.026707 5.46 -108.44 |
|
284. D(C 7,C 6,C 5,C 32) 96.39 -0.022860 3.60 100.00 |
|
285. D(H 51,C 7,C 6,C 35) 60.92 -0.001583 1.11 62.04 |
|
286. D(H 50,C 7,C 6,C 5) 27.05 0.003926 -1.83 25.23 |
|
287. D(C 8,C 7,C 6,C 35) -60.83 -0.001906 1.05 -59.78 |
|
288. D(C 8,C 7,C 6,C 5) 140.45 -0.001306 -1.91 138.54 |
|
289. D(H 51,C 7,C 6,C 5) -97.79 -0.000983 -1.84 -99.63 |
|
290. D(H 50,C 7,C 6,C 35) -174.23 0.003326 1.13 -173.10 |
|
291. D(H 53,C 8,C 7,H 51) -175.35 -0.002790 -0.64 -175.99 |
|
292. D(H 53,C 8,C 7,H 50) 63.58 -0.003242 -0.59 63.00 |
|
293. D(H 52,C 8,C 7,H 51) 67.01 -0.001664 -0.57 66.44 |
|
294. D(H 52,C 8,C 7,C 6) -168.61 0.005231 -0.42 -169.02 |
|
295. D(H 52,C 8,C 7,H 50) -54.06 -0.002115 -0.51 -54.57 |
|
296. D(C 9,C 8,C 7,H 51) -55.04 -0.000071 -0.53 -55.56 |
|
297. D(H 53,C 8,C 7,C 6) -50.96 0.004105 -0.49 -51.45 |
|
298. D(C 9,C 8,C 7,H 50) -176.10 -0.000523 -0.47 -176.57 |
|
299. D(C 9,C 8,C 7,C 6) 69.35 0.006823 -0.37 68.98 |
|
300. D(H 55,C 9,C 8,H 53) -58.07 -0.002626 0.39 -57.68 |
|
301. D(H 55,C 9,C 8,C 7) -176.98 -0.006596 0.26 -176.72 |
|
302. D(H 55,C 9,C 8,H 52) 59.97 -0.001964 0.30 60.27 |
|
303. D(H 54,C 9,C 8,H 52) -56.79 -0.001913 0.38 -56.41 |
|
304. D(H 54,C 9,C 8,H 53) -174.82 -0.002576 0.47 -174.36 |
|
305. D(C 10,C 9,C 8,H 53) 72.46 -0.000181 0.20 72.66 |
|
306. D(H 54,C 9,C 8,C 7) 66.26 -0.006545 0.34 66.60 |
|
307. D(C 10,C 9,C 8,H 52) -169.51 0.000481 0.12 -169.39 |
|
308. D(C 10,C 9,C 8,C 7) -46.46 -0.004151 0.07 -46.39 |
|
309. D(C 11,C 10,C 9,C 8) 179.17 -0.008557 0.43 179.60 |
|
310. D(C 11,C 10,C 9,H 54) 65.14 -0.001656 0.31 65.45 |
|
311. D(C 35,C 10,C 9,H 55) 137.98 -0.001969 -1.16 136.83 |
|
312. D(C 35,C 10,C 9,C 8) 9.78 -0.007222 -1.01 8.77 |
|
313. D(C 11,C 10,C 9,H 55) -52.62 -0.003304 0.28 -52.34 |
|
314. D(C 35,C 10,C 9,H 54) -104.25 -0.000321 -1.13 -105.39 |
|
315. D(C 37,C 11,C 10,C 35) 4.60 0.000901 -2.33 2.28 |
|
316. D(C 37,C 11,C 10,C 9) -164.52 0.003307 -3.77 -168.30 |
|
317. D(C 12,C 11,C 10,C 35) -163.99 0.001930 -0.67 -164.67 |
|
318. D(C 12,C 11,C 10,C 9) 26.88 0.004337 -2.12 24.76 |
|
319. D(H 57,C 12,C 11,C 37) 146.55 -0.000172 -0.72 145.83 |
|
320. D(H 57,C 12,C 11,C 10) -44.98 -0.001910 -2.31 -47.29 |
|
321. D(H 56,C 12,C 11,C 37) -97.34 0.001258 -0.64 -97.98 |
|
322. D(H 56,C 12,C 11,C 10) 71.14 -0.000481 -2.24 68.90 |
|
323. D(C 13,C 12,C 11,C 37) 22.89 0.000395 -0.63 22.26 |
|
324. D(C 13,C 12,C 11,C 10) -168.64 -0.001343 -2.22 -170.86 |
|
325. D(H 59,C 13,C 12,H 56) -24.73 -0.000114 0.18 -24.55 |
|
326. D(H 58,C 13,C 12,H 57) -24.41 -0.000604 0.26 -24.16 |
|
327. D(H 58,C 13,C 12,H 56) -140.89 -0.000298 0.23 -140.66 |
|
328. D(H 58,C 13,C 12,C 11) 100.44 0.000323 0.25 100.69 |
|
329. D(H 59,C 13,C 12,C 11) -143.40 0.000506 0.20 -143.20 |
|
330. D(C 14,C 13,C 12,H 57) -145.73 -0.000196 0.39 -145.34 |
|
331. D(C 14,C 13,C 12,H 56) 97.79 0.000110 0.36 98.15 |
|
332. D(H 59,C 13,C 12,H 57) 91.74 -0.000420 0.21 91.96 |
|
333. D(C 14,C 13,C 12,C 11) -20.88 0.000730 0.38 -20.50 |
|
334. D(C 38,C 14,C 13,H 58) -113.53 -0.001500 0.06 -113.47 |
|
335. D(C 38,C 14,C 13,H 59) 131.80 -0.001551 0.08 131.88 |
|
336. D(C 15,C 14,C 13,H 58) 64.20 -0.001157 0.02 64.22 |
|
337. D(C 15,C 14,C 13,H 59) -50.47 -0.001208 0.04 -50.43 |
|
338. D(C 38,C 14,C 13,C 12) 9.52 -0.001426 -0.01 9.51 |
|
339. D(C 15,C 14,C 13,C 12) -172.75 -0.001083 -0.05 -172.80 |
|
340. D(H 60,C 15,C 14,C 38) 178.75 0.000127 0.01 178.76 |
|
341. D(H 60,C 15,C 14,C 13) 0.96 -0.000147 0.05 1.01 |
|
342. D(C 16,C 15,C 14,C 38) -2.16 -0.000002 -0.01 -2.17 |
|
343. D(C 16,C 15,C 14,C 13) -179.95 -0.000277 0.03 -179.92 |
|
344. D(H 61,C 16,C 15,C 14) -178.59 -0.000009 -0.10 -178.69 |
|
345. D(C 17,C 16,C 15,H 60) -178.42 -0.000026 0.03 -178.39 |
|
346. D(C 17,C 16,C 15,C 14) 2.50 0.000100 0.04 2.54 |
|
347. D(H 61,C 16,C 15,H 60) 0.49 -0.000135 -0.12 0.38 |
|
348. D(C 39,C 17,C 16,H 61) -178.36 -0.000017 0.05 -178.31 |
|
349. D(C 39,C 17,C 16,C 15) 0.55 -0.000122 -0.09 0.46 |
|
350. D(C 18,C 17,C 16,H 61) 2.37 0.000097 -0.00 2.36 |
|
351. D(C 18,C 17,C 16,C 15) -178.72 -0.000008 -0.15 -178.86 |
|
352. D(H 63,C 18,C 17,C 39) 130.88 0.000142 0.31 131.19 |
|
353. D(H 62,C 18,C 17,C 39) -115.10 0.000152 0.31 -114.79 |
|
354. D(H 62,C 18,C 17,C 16) 64.13 0.000028 0.37 64.51 |
|
355. D(H 63,C 18,C 17,C 16) -49.88 0.000019 0.37 -49.51 |
|
356. D(C 19,C 18,C 17,C 39) 7.67 0.000489 0.46 8.13 |
|
357. D(C 19,C 18,C 17,C 16) -173.10 0.000365 0.52 -172.58 |
|
358. D(H 65,C 19,C 18,H 63) 118.61 -0.000166 -1.12 117.49 |
|
359. D(H 65,C 19,C 18,C 17) -119.13 -0.000420 -1.26 -120.40 |
|
360. D(H 64,C 19,C 18,H 63) 2.50 -0.000043 -1.11 1.39 |
|
361. D(H 64,C 19,C 18,H 62) -113.63 0.000013 -1.12 -114.76 |
|
362. D(H 64,C 19,C 18,C 17) 124.76 -0.000297 -1.26 123.50 |
|
363. D(C 20,C 19,C 18,H 63) -119.74 0.000245 -0.98 -120.72 |
|
364. D(H 65,C 19,C 18,H 62) 2.48 -0.000110 -1.13 1.35 |
|
365. D(C 20,C 19,C 18,H 62) 124.12 0.000301 -0.99 123.14 |
|
366. D(C 20,C 19,C 18,C 17) 2.51 -0.000009 -1.12 1.39 |
|
367. D(C 40,C 20,C 19,H 65) 112.45 0.000198 1.34 113.79 |
|
368. D(C 40,C 20,C 19,H 64) -133.50 0.000163 1.33 -132.18 |
|
369. D(C 40,C 20,C 19,C 18) -10.41 -0.000278 1.20 -9.21 |
|
370. D(C 21,C 20,C 19,H 65) -65.83 0.000048 1.04 -64.79 |
|
371. D(C 21,C 20,C 19,H 64) 48.22 0.000012 1.03 49.24 |
|
372. D(C 21,C 20,C 19,C 18) 171.31 -0.000429 0.90 172.21 |
|
373. D(C 22,C 21,C 20,C 19) 174.40 -0.000663 0.18 174.57 |
|
374. D(H 66,C 21,C 20,C 40) 178.14 -0.000390 -0.25 177.89 |
|
375. D(H 66,C 21,C 20,C 19) -3.52 -0.000248 0.04 -3.48 |
|
376. D(C 22,C 21,C 20,C 40) -3.94 -0.000805 -0.12 -4.06 |
|
377. D(C 42,C 22,C 21,H 66) -180.00 0.000187 0.40 -179.60 |
|
378. D(C 42,C 22,C 21,C 20) 2.06 0.000595 0.27 2.32 |
|
379. D(C 23,C 22,C 21,H 66) 3.23 0.000688 0.41 3.64 |
|
380. D(C 23,C 22,C 21,C 20) -174.72 0.001095 0.28 -174.43 |
|
381. D(H 67,C 23,C 22,C 42) -179.21 0.000828 -0.34 -179.55 |
|
382. D(H 67,C 23,C 22,C 21) -2.51 0.000173 -0.37 -2.88 |
|
383. D(C 24,C 23,C 22,C 42) -4.55 -0.000471 -0.19 -4.73 |
|
384. D(C 24,C 23,C 22,C 21) 172.15 -0.001127 -0.21 171.94 |
|
385. D(C 29,C 24,C 23,H 67) -179.76 -0.000718 0.39 -179.37 |
|
386. D(C 29,C 24,C 23,C 22) 5.61 0.000594 0.24 5.85 |
|
387. D(C 25,C 24,C 23,H 67) 4.89 0.000185 0.57 5.46 |
|
388. D(C 25,C 24,C 23,C 22) -169.74 0.001497 0.42 -169.32 |
|
389. D(H 68,C 25,C 24,C 29) 175.72 -0.000335 -0.24 175.47 |
|
390. D(H 68,C 25,C 24,C 23) -8.92 -0.001311 -0.43 -9.35 |
|
391. D(C 26,C 25,C 24,C 29) -8.50 -0.001417 -0.23 -8.73 |
|
392. D(C 26,C 25,C 24,C 23) 166.86 -0.002393 -0.41 166.45 |
|
393. D(H 69,C 26,C 25,H 68) 1.86 0.000271 0.32 2.19 |
|
394. D(H 69,C 26,C 25,C 24) -173.83 0.001360 0.31 -173.52 |
|
395. D(C 27,C 26,C 25,H 68) -179.43 -0.000215 0.34 -179.09 |
|
396. D(C 27,C 26,C 25,C 24) 4.87 0.000875 0.33 5.20 |
|
397. D(C 28,C 27,C 26,H 69) -176.71 -0.000181 -0.07 -176.78 |
|
398. D(C 28,C 27,C 26,C 25) 4.58 0.000331 -0.10 4.48 |
|
399. D(C 0,C 27,C 26,H 69) 10.58 0.001548 -0.70 9.88 |
|
400. D(C 0,C 27,C 26,C 25) -168.13 0.002060 -0.72 -168.86 |
|
401. D(C 28,C 27,C 0,H 43) 165.57 0.000526 -0.06 165.51 |
|
402. D(C 28,C 27,C 0,C 1) -20.04 -0.002291 0.17 -19.87 |
|
403. D(C 26,C 27,C 0,H 43) -21.64 -0.000941 0.56 -21.08 |
|
404. D(C 26,C 27,C 0,C 1) 152.75 -0.003759 0.79 153.54 |
|
405. D(C 33,C 28,C 27,C 26) 177.82 0.001013 -0.30 177.52 |
|
406. D(C 33,C 28,C 27,C 0) -9.12 0.000066 0.27 -8.85 |
|
407. D(C 29,C 28,C 27,C 26) -10.59 -0.001839 -0.23 -10.83 |
|
408. D(C 29,C 28,C 27,C 0) 162.47 -0.002785 0.33 162.80 |
|
409. D(C 30,C 29,C 28,C 33) 6.05 0.000509 0.53 6.58 |
|
410. D(C 30,C 29,C 28,C 27) -165.05 0.003031 0.47 -164.57 |
|
411. D(C 24,C 29,C 28,C 33) 177.98 -0.001082 0.38 178.36 |
|
412. D(C 24,C 29,C 28,C 27) 6.89 0.001441 0.32 7.20 |
|
413. D(C 30,C 29,C 24,C 25) 174.54 -0.001701 -0.28 174.26 |
|
414. D(C 30,C 29,C 24,C 23) -0.90 -0.000691 -0.06 -0.96 |
|
415. D(C 28,C 29,C 24,C 25) 2.58 0.000184 -0.12 2.45 |
|
416. D(C 28,C 29,C 24,C 23) -172.87 0.001194 0.10 -172.77 |
|
417. D(C 42,C 30,C 29,C 28) 166.93 -0.001515 -0.34 166.59 |
|
418. D(C 42,C 30,C 29,C 24) -4.83 0.000384 -0.18 -5.01 |
|
419. D(C 31,C 30,C 29,C 28) -5.99 -0.001744 -0.12 -6.10 |
|
420. D(C 31,C 30,C 29,C 24) -177.74 0.000155 0.04 -177.70 |
|
421. D(C 34,C 31,C 30,C 42) -2.67 -0.000203 -0.32 -3.00 |
|
422. D(C 34,C 31,C 30,C 29) 170.15 0.000012 -0.58 169.57 |
|
423. D(C 32,C 31,C 30,C 42) -174.90 -0.000783 0.57 -174.33 |
|
424. D(C 32,C 31,C 30,C 29) -2.08 -0.000568 0.32 -1.76 |
|
425. D(C 33,C 32,C 31,C 34) -161.85 0.004027 -0.09 -161.94 |
|
426. D(C 33,C 32,C 31,C 30) 10.09 0.003966 -0.99 9.10 |
|
427. D(C 5,C 32,C 31,C 34) -16.66 -0.002203 0.01 -16.66 |
|
428. D(C 5,C 32,C 31,C 30) 155.28 -0.002264 -0.89 154.39 |
|
429. D(C 33,C 32,C 5,C 6) -164.12 0.000757 -0.59 -164.71 |
|
430. D(C 33,C 32,C 5,C 4) 44.29 0.003641 -1.42 42.87 |
|
431. D(C 31,C 32,C 5,C 6) 48.49 0.005298 -0.74 47.75 |
|
432. D(C 31,C 32,C 5,C 4) -103.10 0.008181 -1.57 -104.67 |
|
433. D(H 70,C 33,C 32,C 5) 86.66 0.005438 1.33 87.99 |
|
434. D(C 28,C 33,C 32,C 31) -9.53 -0.005108 1.31 -8.22 |
|
435. D(C 28,C 33,C 32,C 5) -152.52 0.008049 1.06 -151.46 |
|
436. D(C 2,C 33,C 32,C 5) -34.16 0.002987 0.86 -33.30 |
|
437. D(H 70,C 33,C 28,C 29) 122.11 0.002229 -1.26 120.85 |
|
438. D(H 70,C 33,C 28,C 27) -66.37 -0.000170 -1.26 -67.63 |
|
439. D(C 32,C 33,C 28,C 29) 1.34 0.001414 -1.05 0.29 |
|
440. D(C 32,C 33,C 28,C 27) 172.87 -0.000985 -1.05 171.81 |
|
441. D(C 2,C 33,C 28,C 29) -120.77 0.006914 -0.65 -121.42 |
|
442. D(C 2,C 33,C 28,C 27) 50.75 0.004515 -0.65 50.10 |
|
443. D(H 70,C 33,C 2,H 45) 167.00 -0.000613 0.60 167.60 |
|
444. D(H 70,C 33,C 2,C 3) -76.70 -0.005425 0.32 -76.38 |
|
445. D(H 70,C 33,C 2,C 1) 52.24 -0.000309 0.52 52.76 |
|
446. D(C 32,C 33,C 2,H 45) -72.59 -0.000852 0.73 -71.86 |
|
447. D(C 32,C 33,C 2,C 3) 43.72 -0.005664 0.45 44.17 |
|
448. D(C 2,C 33,C 32,C 31) 108.84 -0.010169 1.11 109.95 |
|
449. D(C 32,C 33,C 2,C 1) 172.66 -0.000548 0.65 173.31 |
|
450. D(C 28,C 33,C 2,H 45) 50.29 -0.004328 0.48 50.77 |
|
451. D(C 28,C 33,C 2,C 3) 166.59 -0.009140 0.20 166.79 |
|
452. D(H 70,C 33,C 32,C 31) -130.35 -0.007719 1.59 -128.76 |
|
453. D(C 28,C 33,C 2,C 1) -64.47 -0.004025 0.40 -64.07 |
|
454. D(C 36,C 34,C 31,C 32) 179.23 -0.000715 -0.34 178.89 |
|
455. D(C 36,C 34,C 31,C 30) 7.22 -0.000156 0.58 7.80 |
|
456. D(C 35,C 34,C 31,C 32) -8.14 -0.000089 0.19 -7.95 |
|
457. D(C 35,C 34,C 31,C 30) 179.85 0.000469 1.10 180.96 |
|
458. D(C 10,C 35,C 34,C 31) -159.66 0.001594 -0.64 -160.30 |
|
459. D(C 6,C 35,C 34,C 36) 171.94 0.000001 0.47 172.41 |
|
460. D(C 6,C 35,C 34,C 31) -0.89 -0.000671 -0.08 -0.97 |
|
461. D(C 34,C 35,C 10,C 11) -15.87 -0.004106 1.40 -14.46 |
|
462. D(C 34,C 35,C 10,C 9) 154.04 -0.004379 2.69 156.73 |
|
463. D(C 6,C 35,C 10,C 11) -171.80 0.005647 0.87 -170.94 |
|
464. D(C 6,C 35,C 10,C 9) -1.89 0.005374 2.15 0.26 |
|
465. D(C 34,C 35,C 6,C 7) -126.69 0.008589 -2.75 -129.43 |
|
466. D(C 34,C 35,C 6,C 5) 33.91 0.005015 -0.20 33.72 |
|
467. D(C 10,C 35,C 6,C 7) 31.36 0.004732 -2.16 29.21 |
|
468. D(C 10,C 35,C 34,C 36) 13.17 0.002266 -0.09 13.08 |
|
469. D(C 10,C 35,C 6,C 5) -168.04 0.001158 0.39 -167.64 |
|
470. D(C 41,C 36,C 34,C 35) 178.78 -0.000785 -1.09 177.69 |
|
471. D(C 41,C 36,C 34,C 31) -8.34 0.000640 -0.56 -8.90 |
|
472. D(C 37,C 36,C 34,C 35) 0.52 0.001440 -0.44 0.09 |
|
473. D(C 37,C 36,C 34,C 31) 173.41 0.002865 0.09 173.50 |
|
474. D(C 38,C 37,C 36,C 34) 177.39 -0.001857 -0.66 176.73 |
|
475. D(C 11,C 37,C 36,C 41) 170.38 -0.000543 0.21 170.59 |
|
476. D(C 11,C 37,C 36,C 34) -11.37 -0.002761 -0.44 -11.81 |
|
477. D(C 38,C 37,C 11,C 12) -11.87 -0.000645 0.44 -11.43 |
|
478. D(C 38,C 37,C 11,C 10) 179.80 -0.000588 2.06 181.85 |
|
479. D(C 36,C 37,C 11,C 12) 177.09 0.000536 0.23 177.31 |
|
480. D(C 38,C 37,C 36,C 41) -0.86 0.000361 -0.02 -0.88 |
|
481. D(C 36,C 37,C 11,C 10) 8.76 0.000592 1.84 10.60 |
|
482. D(C 39,C 38,C 37,C 36) -4.49 -0.000107 0.07 -4.42 |
|
483. D(C 39,C 38,C 37,C 11) -175.60 0.001157 -0.15 -175.75 |
|
484. D(C 14,C 38,C 37,C 36) 170.10 -0.000901 0.22 170.32 |
|
485. D(C 14,C 38,C 37,C 11) -1.02 0.000363 0.01 -1.01 |
|
486. D(C 39,C 38,C 14,C 15) -1.17 -0.000265 0.00 -1.17 |
|
487. D(C 39,C 38,C 14,C 13) 176.50 0.000061 -0.04 176.46 |
|
488. D(C 37,C 38,C 14,C 15) -175.81 0.000555 -0.15 -175.96 |
|
489. D(C 37,C 38,C 14,C 13) 1.87 0.000881 -0.20 1.67 |
|
490. D(C 40,C 39,C 38,C 14) -170.06 0.000657 -0.13 -170.18 |
|
491. D(C 17,C 39,C 38,C 37) 178.83 -0.000508 0.10 178.93 |
|
492. D(C 17,C 39,C 38,C 14) 4.18 0.000313 -0.05 4.13 |
|
493. D(C 40,C 39,C 17,C 18) -10.40 -0.000522 0.23 -10.17 |
|
494. D(C 40,C 39,C 17,C 16) 170.38 -0.000373 0.17 170.55 |
|
495. D(C 38,C 39,C 17,C 18) 175.34 -0.000328 0.15 175.48 |
|
496. D(C 40,C 39,C 38,C 37) 4.58 -0.000163 0.02 4.61 |
|
497. D(C 38,C 39,C 17,C 16) -3.88 -0.000180 0.09 -3.79 |
|
498. D(C 41,C 40,C 20,C 21) 2.35 -0.000066 -0.19 2.16 |
|
499. D(C 41,C 40,C 20,C 19) -175.88 -0.000109 -0.49 -176.38 |
|
500. D(C 39,C 40,C 20,C 21) -173.42 -0.000029 -0.23 -173.66 |
|
501. D(C 39,C 40,C 20,C 19) 8.35 -0.000072 -0.54 7.81 |
|
502. D(C 41,C 40,C 39,C 38) 0.75 0.000325 -0.17 0.57 |
|
503. D(C 41,C 40,C 39,C 17) -173.50 0.000588 -0.26 -173.76 |
|
504. D(C 20,C 40,C 39,C 38) 176.50 0.000155 -0.12 176.38 |
|
505. D(C 20,C 40,C 39,C 17) 2.26 0.000418 -0.21 2.05 |
|
506. D(C 42,C 41,C 40,C 39) 176.81 0.000639 0.40 177.22 |
|
507. D(C 42,C 41,C 40,C 20) 1.04 0.000886 0.36 1.40 |
|
508. D(C 36,C 41,C 40,C 39) -6.15 -0.000227 0.22 -5.93 |
|
509. D(C 36,C 41,C 40,C 20) 178.07 0.000020 0.17 178.25 |
|
510. D(C 42,C 41,C 36,C 37) -176.75 -0.001520 -0.31 -177.06 |
|
511. D(C 42,C 41,C 36,C 34) 4.99 0.000586 0.34 5.33 |
|
512. D(C 40,C 41,C 36,C 37) 6.19 -0.000447 -0.13 6.06 |
|
513. D(C 40,C 41,C 36,C 34) -172.07 0.001659 0.52 -171.54 |
|
514. D(C 30,C 42,C 41,C 36) -0.48 -0.000674 -0.11 -0.58 |
|
515. D(C 22,C 42,C 41,C 40) -2.85 -0.000954 -0.20 -3.06 |
|
516. D(C 22,C 42,C 41,C 36) -179.92 0.000035 -0.02 -179.95 |
|
517. D(C 41,C 42,C 30,C 31) -0.55 0.000974 0.12 -0.44 |
|
518. D(C 41,C 42,C 30,C 29) -173.56 0.000274 0.32 -173.23 |
|
519. D(C 22,C 42,C 30,C 31) 178.89 0.000286 0.03 178.92 |
|
520. D(C 22,C 42,C 30,C 29) 5.89 -0.000414 0.24 6.13 |
|
521. D(C 41,C 42,C 22,C 23) 178.10 -0.000554 -0.15 177.96 |
|
522. D(C 41,C 42,C 22,C 21) 1.36 0.000274 -0.10 1.26 |
|
523. D(C 30,C 42,C 22,C 23) -1.36 0.000101 -0.06 -1.41 |
|
524. D(C 30,C 42,C 41,C 40) 176.59 -0.001663 -0.29 176.31 |
|
525. D(C 30,C 42,C 22,C 21) -178.10 0.000929 -0.01 -178.11 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 27 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.931784 -2.375466 4.502699 |
|
C 5.848813 -1.431195 3.573279 |
|
C 7.110944 -0.797252 3.072269 |
|
C 6.993310 0.058481 1.826023 |
|
C 8.329124 0.749604 1.589715 |
|
C 9.270775 -0.396334 1.302309 |
|
C 10.479948 -0.228677 0.470023 |
|
C 10.643472 -0.769310 -0.893121 |
|
C 11.332815 0.433389 -1.543261 |
|
C 12.749782 0.642594 -1.009663 |
|
C 12.821237 0.560688 0.483903 |
|
C 14.020612 0.709597 1.228982 |
|
C 15.151661 1.496927 0.614343 |
|
C 16.486221 1.445740 1.354936 |
|
C 16.407460 1.046410 2.796827 |
|
C 17.569989 1.133226 3.549335 |
|
C 17.570867 0.781042 4.879187 |
|
C 16.424266 0.283563 5.478806 |
|
C 16.513709 -0.048537 6.940002 |
|
C 15.301843 -0.757605 7.545256 |
|
C 14.178721 -1.066712 6.597013 |
|
C 13.162312 -1.840852 7.076879 |
|
C 12.007173 -2.104764 6.326594 |
|
C 10.949458 -2.800983 6.900228 |
|
C 9.740359 -2.926013 6.234644 |
|
C 8.598241 -3.430174 6.890656 |
|
C 7.364208 -3.298887 6.334688 |
|
C 7.219625 -2.756367 5.048761 |
|
C 8.366387 -2.440511 4.308733 |
|
C 9.621489 -2.442550 4.896255 |
|
C 10.737002 -1.812989 4.249413 |
|
C 10.624850 -1.287271 2.948114 |
|
C 9.406442 -1.415250 2.258354 |
|
C 8.135539 -1.916319 2.915822 |
|
C 11.731015 -0.449365 2.430671 |
|
C 11.674640 0.130925 1.130869 |
|
C 12.916866 -0.321541 3.144478 |
|
C 14.036561 0.379302 2.571121 |
|
C 15.238371 0.556469 3.376365 |
|
C 15.261712 0.130537 4.720884 |
|
C 14.126740 -0.574909 5.279972 |
|
C 13.003758 -0.847020 4.478534 |
|
C 11.916832 -1.586841 5.002954 |
|
H 5.045805 -2.817264 4.936752 |
|
H 4.904379 -1.061513 3.205850 |
|
H 7.525068 -0.158368 3.873234 |
|
H 6.170910 0.765824 1.938987 |
|
H 6.789367 -0.573738 0.955559 |
|
H 8.601701 1.382443 2.446301 |
|
H 8.306973 1.334922 0.668680 |
|
H 9.665760 -0.899747 -1.359190 |
|
H 11.213827 -1.701193 -0.994659 |
|
H 11.375512 0.315645 -2.626233 |
|
H 10.722364 1.315891 -1.323511 |
|
H 13.330254 -0.225604 -1.350590 |
|
H 13.194861 1.534585 -1.443886 |
|
H 14.806892 2.536881 0.589830 |
|
H 15.323238 1.181102 -0.412895 |
|
H 17.164747 0.736753 0.864923 |
|
H 16.960319 2.427296 1.281781 |
|
H 18.475204 1.495507 3.084251 |
|
H 18.475395 0.871582 5.463694 |
|
H 16.695435 0.887947 7.476340 |
|
H 17.406635 -0.663719 7.086318 |
|
H 15.621729 -1.698440 8.001317 |
|
H 14.887194 -0.150344 8.356304 |
|
H 13.224220 -2.243766 8.078050 |
|
H 11.047736 -3.174043 7.908809 |
|
H 8.716858 -3.860605 7.874706 |
|
H 6.484748 -3.593561 6.890687 |
|
H 7.714624 -2.728785 2.298140 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.209447 -4.488981 8.508868 |
|
1 C 6.0000 0 12.011 11.052655 -2.704568 6.752518 |
|
2 C 6.0000 0 12.011 13.437737 -1.506587 5.805747 |
|
3 C 6.0000 0 12.011 13.215441 0.110514 3.450684 |
|
4 C 6.0000 0 12.011 15.739763 1.416546 3.004127 |
|
5 C 6.0000 0 12.011 17.519226 -0.748963 2.461008 |
|
6 C 6.0000 0 12.011 19.804231 -0.432136 0.888214 |
|
7 C 6.0000 0 12.011 20.113248 -1.453786 -1.687753 |
|
8 C 6.0000 0 12.011 21.415916 0.818987 -2.916341 |
|
9 C 6.0000 0 12.011 24.093597 1.214327 -1.907986 |
|
10 C 6.0000 0 12.011 24.228627 1.059547 0.914444 |
|
11 C 6.0000 0 12.011 26.495116 1.340944 2.322439 |
|
12 C 6.0000 0 12.011 28.632490 2.828782 1.160940 |
|
13 C 6.0000 0 12.011 31.154442 2.732053 2.560458 |
|
14 C 6.0000 0 12.011 31.005606 1.977429 5.285238 |
|
15 C 6.0000 0 12.011 33.202468 2.141487 6.707272 |
|
16 C 6.0000 0 12.011 33.204126 1.475955 9.220328 |
|
17 C 6.0000 0 12.011 31.037365 0.535857 10.353443 |
|
18 C 6.0000 0 12.011 31.206387 -0.091723 13.114702 |
|
19 C 6.0000 0 12.011 28.916293 -1.431666 14.258467 |
|
20 C 6.0000 0 12.011 26.793899 -2.015794 12.466548 |
|
21 C 6.0000 0 12.011 24.873166 -3.478706 13.373363 |
|
22 C 6.0000 0 12.011 22.690269 -3.977427 11.955531 |
|
23 C 6.0000 0 12.011 20.691477 -5.293091 13.039541 |
|
24 C 6.0000 0 12.011 18.406612 -5.529362 11.781770 |
|
25 C 6.0000 0 12.011 16.248320 -6.482090 13.021453 |
|
26 C 6.0000 0 12.011 13.916336 -6.233993 11.970825 |
|
27 C 6.0000 0 12.011 13.643114 -5.208780 9.540776 |
|
28 C 6.0000 0 12.011 15.810180 -4.611897 8.142326 |
|
29 C 6.0000 0 12.011 18.181980 -4.615750 9.252580 |
|
30 C 6.0000 0 12.011 20.289993 -3.426052 8.030226 |
|
31 C 6.0000 0 12.011 20.078056 -2.432590 5.571128 |
|
32 C 6.0000 0 12.011 17.775600 -2.674434 4.267671 |
|
33 C 6.0000 0 12.011 15.373940 -3.621318 5.510106 |
|
34 C 6.0000 0 12.011 22.168406 -0.849177 4.593303 |
|
35 C 6.0000 0 12.011 22.061872 0.247412 2.137034 |
|
36 C 6.0000 0 12.011 24.409339 -0.607624 5.942202 |
|
37 C 6.0000 0 12.011 26.525255 0.716777 4.858714 |
|
38 C 6.0000 0 12.011 28.796348 1.051575 6.380405 |
|
39 C 6.0000 0 12.011 28.840456 0.246679 8.921177 |
|
40 C 6.0000 0 12.011 26.695670 -1.086421 9.977701 |
|
41 C 6.0000 0 12.011 24.573541 -1.600636 8.463204 |
|
42 C 6.0000 0 12.011 22.519548 -2.998695 9.454213 |
|
43 H 1.0000 0 1.008 9.535189 -5.323857 9.329109 |
|
44 H 1.0000 0 1.008 9.267934 -2.005968 6.058179 |
|
45 H 1.0000 0 1.008 14.220318 -0.299273 7.319351 |
|
46 H 1.0000 0 1.008 11.661330 1.447198 3.664155 |
|
47 H 1.0000 0 1.008 12.830044 -1.084208 1.805744 |
|
48 H 1.0000 0 1.008 16.254858 2.612439 4.622839 |
|
49 H 1.0000 0 1.008 15.697904 2.522637 1.263623 |
|
50 H 1.0000 0 1.008 18.265640 -1.700275 -2.568497 |
|
51 H 1.0000 0 1.008 21.191062 -3.214789 -1.879634 |
|
52 H 1.0000 0 1.008 21.496603 0.596483 -4.962861 |
|
53 H 1.0000 0 1.008 20.262332 2.486673 -2.501073 |
|
54 H 1.0000 0 1.008 25.190530 -0.426330 -2.552246 |
|
55 H 1.0000 0 1.008 24.934674 2.899945 -2.728549 |
|
56 H 1.0000 0 1.008 27.980971 4.794010 1.114617 |
|
57 H 1.0000 0 1.008 28.956723 2.231960 -0.780258 |
|
58 H 1.0000 0 1.008 32.436672 1.392261 1.634467 |
|
59 H 1.0000 0 1.008 32.050359 4.586926 2.422214 |
|
60 H 1.0000 0 1.008 34.913075 2.826099 5.828391 |
|
61 H 1.0000 0 1.008 34.913436 1.647051 10.324886 |
|
62 H 1.0000 0 1.008 31.549799 1.677977 14.128234 |
|
63 H 1.0000 0 1.008 32.893774 -1.254246 13.391201 |
|
64 H 1.0000 0 1.008 29.520790 -3.209587 15.120297 |
|
65 H 1.0000 0 1.008 28.132719 -0.284108 15.791126 |
|
66 H 1.0000 0 1.008 24.990154 -4.240104 15.265302 |
|
67 H 1.0000 0 1.008 20.877196 -5.998072 14.945483 |
|
68 H 1.0000 0 1.008 16.472475 -7.295487 14.881037 |
|
69 H 1.0000 0 1.008 12.254398 -6.790845 13.021511 |
|
70 H 1.0000 0 1.008 14.578526 -5.156656 4.342854 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
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|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
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|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:31.071 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.50653596398898 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.3304407 -0.108330E+03 0.124E-01 0.41 0.0 T |
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2 -108.3283337 0.210698E-02 0.169E-01 0.41 1.0 T |
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3 -108.3277755 0.558225E-03 0.192E-01 0.42 1.0 T |
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4 -108.3304221 -0.264662E-02 0.286E-02 0.41 1.0 T |
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5 -108.3305251 -0.102912E-03 0.743E-03 0.41 1.6 T |
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6 -108.3305298 -0.472061E-05 0.268E-03 0.41 4.4 T |
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7 -108.3305300 -0.193834E-06 0.184E-03 0.41 6.4 T |
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8 -108.3305300 -0.589456E-07 0.750E-04 0.41 15.8 T |
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9 -108.3305301 -0.382117E-07 0.254E-04 0.41 46.6 T |
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*** convergence criteria satisfied after 9 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6524603 -17.7543 |
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... ... ... ... |
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94 2.0000 -0.3820316 -10.3956 |
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95 2.0000 -0.3793542 -10.3228 |
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96 2.0000 -0.3718152 -10.1176 |
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97 2.0000 -0.3653215 -9.9409 |
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98 2.0000 -0.3606970 -9.8151 |
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99 2.0000 -0.3371080 -9.1732 |
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100 1.9993 -0.3106474 -8.4531 (HOMO) |
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101 0.0007 -0.2956026 -8.0438 (LUMO) |
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102 -0.2668402 -7.2611 |
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103 -0.2429602 -6.6113 |
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104 -0.2313842 -6.2963 |
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105 -0.2271036 -6.1798 |
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... ... ... |
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200 0.7607294 20.7005 |
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------------------------------------------------------------- |
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HL-Gap 0.0150448 Eh 0.4094 eV |
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Fermi-level -0.3031250 Eh -8.2485 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.174 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.393%) |
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Dispersion ... 0 min, 0.002 sec ( 1.262%) |
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classical contributions ... 0 min, 0.000 sec ( 0.224%) |
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integral evaluation ... 0 min, 0.024 sec ( 13.631%) |
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iterations ... 0 min, 0.063 sec ( 36.201%) |
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molecular gradient ... 0 min, 0.081 sec ( 46.651%) |
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printout ... 0 min, 0.003 sec ( 1.612%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.416948164162 Eh :: |
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:: gradient norm 0.148417442327 Eh/a0 :: |
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:: HOMO-LUMO gap 0.409390708971 eV :: |
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::.................................................:: |
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:: SCC energy -108.330530062847 Eh :: |
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:: -> isotropic ES 0.006035323358 Eh :: |
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:: -> anisotropic ES 0.012082355683 Eh :: |
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:: -> anisotropic XC 0.047946013047 Eh :: |
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:: -> dispersion -0.113531239958 Eh :: |
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:: repulsion energy 1.913250647884 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.416948164162 Eh | |
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| GRADIENT NORM 0.148417442327 Eh/α | |
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| HOMO-LUMO GAP 0.409390708971 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:31.277 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.206 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.205 sec |
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* ratio c/w: 0.996 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.174 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.416948164160 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.416948164 Eh |
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Current gradient norm .... 0.148417442 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.025690467 |
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Lowest eigenvalues of augmented Hessian: |
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-1.187404778 -0.018479599 0.000075982 0.007910707 0.009819236 |
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Warning: RFO finds a terribly low value for the scaling factor |
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Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 2.237455863 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0516161137 RMS(Int)= 0.2728825855 |
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Iter 1: RMS(Cart)= 0.0012222210 RMS(Int)= 0.0004302075 |
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Iter 2: RMS(Cart)= 0.0000514512 RMS(Int)= 0.0000179065 |
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Iter 3: RMS(Cart)= 0.0000027096 RMS(Int)= 0.0000011469 |
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Iter 4: RMS(Cart)= 0.0000001318 RMS(Int)= 0.0000000570 |
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Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000034 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0055214932 0.0000050000 NO |
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RMS gradient 0.0049564920 0.0001000000 NO |
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MAX gradient 0.0379202363 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0942558933 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0056 Max(Angles) 1.45 |
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Max(Dihed) 5.40 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3275 -0.006263 -0.0005 1.3270 |
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2. B(C 2,C 1) 1.4986 -0.000663 -0.0007 1.4979 |
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3. B(C 3,C 2) 1.5163 -0.004664 -0.0001 1.5163 |
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4. B(C 4,C 3) 1.5225 -0.001461 -0.0008 1.5217 |
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5. B(C 5,C 4) 1.5108 0.003062 0.0005 1.5113 |
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6. B(C 6,C 5) 1.4775 0.009560 0.0011 1.4786 |
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7. B(C 7,C 6) 1.4755 -0.012910 0.0003 1.4758 |
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8. B(C 8,C 7) 1.5311 -0.006697 -0.0003 1.5308 |
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9. B(C 9,C 8) 1.5285 0.001280 0.0014 1.5299 |
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10. B(C 10,C 9) 1.4975 -0.008491 -0.0002 1.4973 |
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11. B(C 11,C 10) 1.4198 0.028964 0.0002 1.4200 |
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12. B(C 12,C 11) 1.5090 0.004254 0.0003 1.5093 |
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13. B(C 13,C 12) 1.5271 -0.000596 0.0002 1.5273 |
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14. B(C 14,C 13) 1.4982 -0.002181 -0.0002 1.4981 |
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15. B(C 15,C 14) 1.3875 0.004906 0.0002 1.3877 |
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16. B(C 16,C 15) 1.3757 -0.008682 -0.0002 1.3755 |
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17. B(C 17,C 16) 1.3863 0.003496 0.0002 1.3864 |
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18. B(C 18,C 17) 1.5011 -0.001275 -0.0000 1.5011 |
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19. B(C 19,C 18) 1.5290 -0.001872 -0.0000 1.5289 |
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20. B(C 20,C 19) 1.5020 -0.001528 0.0001 1.5022 |
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21. B(C 21,C 20) 1.3648 -0.002588 -0.0001 1.3647 |
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22. B(C 22,C 21) 1.4025 -0.009929 -0.0001 1.4023 |
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23. B(C 23,C 22) 1.3902 -0.000372 -0.0005 1.3897 |
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24. B(C 24,C 23) 1.3858 -0.008601 -0.0004 1.3855 |
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25. B(C 25,C 24) 1.4103 -0.002721 -0.0002 1.4101 |
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26. B(C 26,C 25) 1.3598 -0.004672 -0.0003 1.3595 |
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27. B(C 27,C 26) 1.4032 -0.001103 -0.0002 1.4029 |
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28. B(C 27,C 0) 1.4498 -0.003175 -0.0005 1.4493 |
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29. B(C 28,C 27) 1.4009 0.001796 0.0007 1.4016 |
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30. B(C 29,C 28) 1.3858 -0.011577 0.0002 1.3860 |
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31. B(C 29,C 24) 1.4280 0.000204 0.0002 1.4282 |
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32. B(C 30,C 29) 1.4350 0.004810 0.0005 1.4355 |
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33. B(C 31,C 30) 1.4080 -0.006888 -0.0012 1.4068 |
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34. B(C 32,C 31) 1.4059 -0.020459 0.0019 1.4078 |
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35. B(C 32,C 5) 1.4038 -0.000362 -0.0042 1.3996 |
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36. B(C 33,C 32) 1.5161 0.000279 0.0026 1.5187 |
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37. B(C 33,C 28) 1.5061 -0.004243 0.0015 1.5075 |
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38. B(C 33,C 2) 1.5253 -0.006367 -0.0012 1.5241 |
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39. B(C 34,C 31) 1.4810 0.037920 -0.0004 1.4807 |
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40. B(C 35,C 34) 1.4246 -0.011633 0.0006 1.4252 |
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41. B(C 35,C 10) 1.3849 -0.019962 0.0003 1.3852 |
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42. B(C 35,C 6) 1.4119 0.004886 -0.0056 1.4063 |
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43. B(C 36,C 34) 1.3900 -0.009416 -0.0002 1.3898 |
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44. B(C 37,C 36) 1.4400 0.016486 0.0006 1.4406 |
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45. B(C 37,C 11) 1.3823 -0.022064 0.0003 1.3826 |
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46. B(C 38,C 37) 1.4574 0.012038 0.0002 1.4576 |
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47. B(C 38,C 14) 1.3938 -0.006962 -0.0002 1.3936 |
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48. B(C 39,C 38) 1.4106 -0.005703 -0.0001 1.4105 |
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49. B(C 39,C 17) 1.3962 -0.004689 -0.0001 1.3961 |
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50. B(C 40,C 39) 1.4486 0.010720 0.0001 1.4487 |
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51. B(C 40,C 20) 1.4068 -0.005171 -0.0004 1.4064 |
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52. B(C 41,C 40) 1.4062 0.001431 0.0002 1.4064 |
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53. B(C 41,C 36) 1.4364 0.006609 0.0000 1.4365 |
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54. B(C 42,C 41) 1.4155 0.002194 0.0001 1.4156 |
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55. B(C 42,C 30) 1.4181 0.002176 0.0008 1.4189 |
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56. B(C 42,C 22) 1.4242 0.000158 0.0000 1.4242 |
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57. B(H 43,C 0) 1.0810 -0.000362 0.0000 1.0810 |
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58. B(H 44,C 1) 1.0787 -0.000609 -0.0001 1.0787 |
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59. B(H 45,C 2) 1.1051 0.000371 0.0004 1.1055 |
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60. B(H 46,C 3) 1.0906 -0.002520 -0.0000 1.0906 |
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61. B(H 47,C 3) 1.0950 0.001261 0.0002 1.0952 |
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62. B(H 48,C 4) 1.0993 0.008319 -0.0010 1.0984 |
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63. B(H 49,C 4) 1.0915 -0.002786 0.0007 1.0922 |
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64. B(H 50,C 7) 1.0909 -0.002916 0.0000 1.0909 |
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65. B(H 51,C 7) 1.0973 0.006444 -0.0002 1.0971 |
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66. B(H 52,C 8) 1.0902 -0.003259 0.0001 1.0903 |
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67. B(H 53,C 8) 1.0953 0.001566 0.0000 1.0953 |
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68. B(H 54,C 9) 1.0986 -0.001034 0.0001 1.0987 |
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69. B(H 55,C 9) 1.0873 -0.001559 -0.0000 1.0873 |
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70. B(H 56,C 12) 1.0959 -0.000143 -0.0001 1.0958 |
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71. B(H 57,C 12) 1.0883 -0.001960 0.0002 1.0885 |
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72. B(H 58,C 13) 1.0969 0.000508 0.0001 1.0970 |
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73. B(H 59,C 13) 1.0925 -0.000612 -0.0001 1.0925 |
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74. B(H 60,C 15) 1.0803 -0.000507 -0.0000 1.0802 |
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75. B(H 61,C 16) 1.0807 -0.000256 0.0000 1.0808 |
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76. B(H 62,C 18) 1.0944 -0.000187 -0.0000 1.0944 |
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77. B(H 63,C 18) 1.0942 0.000070 0.0000 1.0942 |
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78. B(H 64,C 19) 1.0934 -0.000147 0.0001 1.0935 |
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79. B(H 65,C 19) 1.0948 0.000227 -0.0001 1.0946 |
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80. B(H 66,C 21) 1.0810 -0.000565 -0.0000 1.0809 |
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81. B(H 67,C 23) 1.0798 -0.000459 -0.0001 1.0798 |
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82. B(H 68,C 25) 1.0806 -0.000035 -0.0001 1.0805 |
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83. B(H 69,C 26) 1.0814 -0.000086 0.0000 1.0814 |
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84. B(H 70,C 33) 1.1040 0.002521 -0.0000 1.1040 |
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85. A(C 1,C 0,C 27) 120.40 0.000368 0.00 120.41 |
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86. A(C 27,C 0,H 43) 118.00 0.000083 -0.02 117.97 |
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87. A(C 1,C 0,H 43) 121.37 -0.000689 0.04 121.41 |
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88. A(C 0,C 1,C 2) 118.84 0.001521 -0.01 118.83 |
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89. A(C 0,C 1,H 44) 122.48 -0.000845 0.07 122.55 |
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90. A(C 2,C 1,H 44) 118.59 -0.000831 -0.00 118.59 |
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91. A(C 33,C 2,H 45) 104.29 0.002174 -0.60 103.69 |
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92. A(C 3,C 2,C 33) 112.45 -0.000173 0.38 112.83 |
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93. A(C 1,C 2,H 45) 108.53 0.000195 0.19 108.72 |
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94. A(C 1,C 2,C 33) 106.84 -0.003344 0.32 107.15 |
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95. A(C 1,C 2,C 3) 116.63 0.005987 -0.27 116.36 |
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96. A(C 3,C 2,H 45) 107.37 -0.005103 -0.08 107.29 |
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97. A(C 2,C 3,C 4) 108.40 0.003713 0.16 108.56 |
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98. A(C 4,C 3,H 46) 112.54 -0.004590 0.28 112.82 |
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99. A(C 2,C 3,H 47) 110.00 -0.000737 0.20 110.20 |
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100. A(C 4,C 3,H 47) 107.59 0.001255 -0.29 107.29 |
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101. A(C 2,C 3,H 46) 109.84 -0.000831 -0.30 109.53 |
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102. A(H 46,C 3,H 47) 108.44 0.001227 -0.04 108.40 |
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103. A(C 3,C 4,H 48) 110.97 -0.001073 0.49 111.46 |
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104. A(C 3,C 4,H 49) 110.89 0.001744 -0.21 110.68 |
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105. A(C 5,C 4,H 48) 115.49 0.013212 0.56 116.04 |
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106. A(C 3,C 4,C 5) 103.42 -0.008645 -0.15 103.27 |
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107. A(H 48,C 4,H 49) 110.72 0.000754 0.14 110.87 |
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108. A(C 5,C 4,H 49) 105.00 -0.006682 -0.96 104.05 |
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109. A(C 4,C 5,C 6) 122.09 -0.001855 -0.85 121.24 |
|
110. A(C 4,C 5,C 32) 118.77 -0.003500 1.45 120.22 |
|
111. A(C 6,C 5,C 32) 112.76 0.003966 0.11 112.88 |
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112. A(C 7,C 6,C 35) 115.59 -0.002270 0.69 116.29 |
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113. A(C 5,C 6,C 35) 117.24 0.008400 0.52 117.77 |
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114. A(C 5,C 6,C 7) 124.72 -0.006714 -0.31 124.40 |
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115. A(C 6,C 7,H 51) 117.02 0.011763 0.08 117.10 |
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116. A(C 8,C 7,H 50) 108.42 0.001212 0.08 108.50 |
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117. A(C 6,C 7,H 50) 109.83 -0.001609 -0.04 109.79 |
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118. A(C 6,C 7,C 8) 98.88 -0.013986 0.03 98.91 |
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119. A(H 50,C 7,H 51) 108.95 -0.002135 -0.03 108.92 |
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120. A(C 8,C 7,H 51) 113.19 0.003640 -0.10 113.09 |
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121. A(C 7,C 8,C 9) 112.13 0.006478 0.12 112.24 |
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122. A(C 9,C 8,H 52) 108.98 -0.001117 -0.09 108.90 |
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123. A(C 7,C 8,H 52) 110.77 -0.006445 -0.03 110.74 |
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124. A(C 9,C 8,H 53) 109.65 -0.001193 0.01 109.67 |
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125. A(H 52,C 8,H 53) 107.95 0.001648 -0.05 107.89 |
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126. A(C 7,C 8,H 53) 107.26 0.000529 0.03 107.30 |
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127. A(C 8,C 9,H 55) 110.63 0.004593 -0.12 110.51 |
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128. A(C 10,C 9,H 55) 115.06 -0.000330 -0.22 114.85 |
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129. A(C 8,C 9,C 10) 112.64 -0.001221 0.13 112.77 |
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130. A(C 10,C 9,H 54) 103.95 0.001344 0.25 104.20 |
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131. A(C 8,C 9,H 54) 105.86 -0.006055 0.05 105.91 |
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132. A(H 54,C 9,H 55) 107.94 0.000898 -0.07 107.88 |
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133. A(C 11,C 10,C 35) 119.13 0.000518 0.07 119.19 |
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134. A(C 9,C 10,C 35) 116.32 -0.010376 0.08 116.40 |
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135. A(C 9,C 10,C 11) 123.92 0.009742 0.15 124.06 |
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136. A(C 10,C 11,C 37) 119.62 -0.006921 -0.11 119.51 |
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137. A(C 12,C 11,C 37) 120.77 -0.001348 0.01 120.78 |
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138. A(C 10,C 11,C 12) 118.30 0.007998 -0.26 118.04 |
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139. A(H 56,C 12,H 57) 107.69 0.001152 0.03 107.72 |
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140. A(C 13,C 12,H 57) 108.07 -0.002102 -0.09 107.98 |
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141. A(C 11,C 12,C 13) 116.10 0.001460 0.04 116.15 |
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142. A(C 11,C 12,H 57) 110.56 0.001232 -0.02 110.55 |
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143. A(C 13,C 12,H 56) 108.52 -0.001023 0.05 108.57 |
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144. A(C 11,C 12,H 56) 105.57 -0.000675 -0.02 105.56 |
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145. A(C 12,C 13,C 14) 115.45 -0.000768 0.06 115.51 |
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146. A(H 58,C 13,H 59) 106.40 -0.000102 -0.01 106.40 |
|
147. A(C 12,C 13,H 59) 108.46 -0.000063 -0.01 108.45 |
|
148. A(C 14,C 13,H 59) 109.07 0.000649 0.10 109.17 |
|
149. A(C 14,C 13,H 58) 106.87 -0.000272 -0.12 106.75 |
|
150. A(C 12,C 13,H 58) 110.22 0.000606 -0.03 110.18 |
|
151. A(C 13,C 14,C 15) 117.47 0.000118 0.00 117.47 |
|
152. A(C 15,C 14,C 38) 119.95 0.001261 0.00 119.95 |
|
153. A(C 13,C 14,C 38) 122.54 -0.001366 -0.01 122.54 |
|
154. A(C 14,C 15,C 16) 120.58 -0.001487 -0.01 120.57 |
|
155. A(C 16,C 15,H 60) 120.10 0.000562 0.03 120.12 |
|
156. A(C 14,C 15,H 60) 119.31 0.000923 -0.01 119.30 |
|
157. A(C 15,C 16,H 61) 120.13 0.000750 0.02 120.14 |
|
158. A(C 17,C 16,H 61) 119.23 0.000393 -0.03 119.21 |
|
159. A(C 15,C 16,C 17) 120.63 -0.001146 0.01 120.64 |
|
160. A(C 18,C 17,C 39) 123.63 0.001343 0.04 123.66 |
|
161. A(C 16,C 17,C 39) 119.55 0.000879 -0.00 119.55 |
|
162. A(C 16,C 17,C 18) 116.82 -0.002223 -0.03 116.79 |
|
163. A(C 19,C 18,H 62) 109.54 0.000139 0.07 109.61 |
|
164. A(C 19,C 18,H 63) 109.46 -0.000346 -0.07 109.39 |
|
165. A(H 62,C 18,H 63) 106.26 0.000063 0.00 106.27 |
|
166. A(C 17,C 18,H 63) 107.65 -0.000157 -0.05 107.59 |
|
167. A(C 17,C 18,H 62) 107.31 0.000057 0.04 107.36 |
|
168. A(C 17,C 18,C 19) 116.15 0.000237 0.01 116.15 |
|
169. A(C 20,C 19,H 65) 107.38 0.000185 0.07 107.44 |
|
170. A(C 20,C 19,H 64) 107.76 -0.000008 -0.08 107.68 |
|
171. A(C 18,C 19,C 20) 115.99 -0.000088 0.01 116.00 |
|
172. A(C 18,C 19,H 64) 109.41 -0.000319 -0.04 109.37 |
|
173. A(H 64,C 19,H 65) 106.21 -0.000107 -0.01 106.19 |
|
174. A(C 18,C 19,H 65) 109.65 0.000336 0.05 109.69 |
|
175. A(C 19,C 20,C 21) 116.85 -0.004612 -0.08 116.77 |
|
176. A(C 21,C 20,C 40) 120.00 0.002454 -0.03 119.96 |
|
177. A(C 19,C 20,C 40) 123.14 0.002161 0.12 123.26 |
|
178. A(C 20,C 21,C 22) 122.14 0.000336 -0.00 122.14 |
|
179. A(C 22,C 21,H 66) 118.20 -0.000198 0.01 118.21 |
|
180. A(C 20,C 21,H 66) 119.63 -0.000150 -0.01 119.62 |
|
181. A(C 21,C 22,C 23) 120.01 -0.005399 -0.10 119.92 |
|
182. A(C 23,C 22,C 42) 121.16 0.004778 0.03 121.18 |
|
183. A(C 21,C 22,C 42) 118.75 0.000587 0.07 118.82 |
|
184. A(C 22,C 23,C 24) 120.72 -0.000750 -0.05 120.67 |
|
185. A(C 24,C 23,H 67) 119.79 0.000406 0.04 119.83 |
|
186. A(C 22,C 23,H 67) 119.29 0.000238 0.03 119.32 |
|
187. A(C 23,C 24,C 29) 119.49 -0.000046 0.06 119.55 |
|
188. A(C 23,C 24,C 25) 121.02 -0.001649 -0.15 120.88 |
|
189. A(C 25,C 24,C 29) 119.31 0.001617 0.07 119.38 |
|
190. A(C 24,C 25,C 26) 120.68 -0.000942 -0.08 120.60 |
|
191. A(C 26,C 25,H 68) 120.69 0.000219 0.06 120.75 |
|
192. A(C 24,C 25,H 68) 118.50 0.000649 0.03 118.53 |
|
193. A(C 25,C 26,C 27) 120.37 -0.000496 0.01 120.37 |
|
194. A(C 27,C 26,H 69) 119.52 0.001468 0.00 119.53 |
|
195. A(C 25,C 26,H 69) 120.10 -0.000983 -0.01 120.09 |
|
196. A(C 26,C 27,C 28) 119.14 -0.000824 0.08 119.22 |
|
197. A(C 0,C 27,C 28) 117.97 -0.004543 0.12 118.08 |
|
198. A(C 0,C 27,C 26) 122.57 0.005231 -0.13 122.44 |
|
199. A(C 29,C 28,C 33) 122.10 -0.003444 0.06 122.16 |
|
200. A(C 27,C 28,C 33) 116.20 0.001675 0.09 116.29 |
|
201. A(C 27,C 28,C 29) 121.14 0.001406 -0.14 121.00 |
|
202. A(C 28,C 29,C 30) 120.82 -0.001421 -0.01 120.81 |
|
203. A(C 24,C 29,C 30) 120.42 0.002318 -0.01 120.41 |
|
204. A(C 24,C 29,C 28) 118.25 -0.001139 0.00 118.25 |
|
205. A(C 31,C 30,C 42) 119.86 -0.002020 -0.01 119.85 |
|
206. A(C 29,C 30,C 42) 118.50 -0.002850 -0.09 118.41 |
|
207. A(C 29,C 30,C 31) 121.23 0.004899 0.09 121.32 |
|
208. A(C 32,C 31,C 34) 121.83 0.006864 -0.06 121.77 |
|
209. A(C 30,C 31,C 34) 118.34 -0.000084 -0.08 118.26 |
|
210. A(C 30,C 31,C 32) 119.24 -0.006834 0.03 119.27 |
|
211. A(C 31,C 32,C 33) 122.94 0.006719 0.04 122.98 |
|
212. A(C 5,C 32,C 33) 117.01 0.004167 -0.05 116.96 |
|
213. A(C 5,C 32,C 31) 110.60 -0.015413 0.23 110.83 |
|
214. A(C 28,C 33,C 32) 112.81 -0.000555 -0.05 112.76 |
|
215. A(C 2,C 33,C 32) 111.41 -0.002870 -0.39 111.03 |
|
216. A(C 2,C 33,C 28) 105.28 -0.002207 0.08 105.35 |
|
217. A(C 32,C 33,H 70) 108.68 -0.000714 0.01 108.68 |
|
218. A(C 28,C 33,H 70) 108.65 0.002607 -0.13 108.52 |
|
219. A(C 2,C 33,H 70) 109.95 0.004018 0.50 110.45 |
|
220. A(C 35,C 34,C 36) 117.70 -0.004131 -0.11 117.59 |
|
221. A(C 31,C 34,C 36) 120.65 -0.003022 0.12 120.77 |
|
222. A(C 31,C 34,C 35) 121.31 0.007257 0.08 121.39 |
|
223. A(C 10,C 35,C 34) 121.32 0.007103 0.21 121.54 |
|
224. A(C 6,C 35,C 34) 110.90 -0.020693 -0.12 110.79 |
|
225. A(C 6,C 35,C 10) 124.12 0.012031 0.09 124.21 |
|
226. A(C 37,C 36,C 41) 120.05 -0.002675 0.01 120.07 |
|
227. A(C 34,C 36,C 41) 119.66 -0.001769 -0.08 119.59 |
|
228. A(C 34,C 36,C 37) 120.24 0.004359 0.03 120.27 |
|
229. A(C 36,C 37,C 38) 118.71 -0.000712 -0.04 118.67 |
|
230. A(C 11,C 37,C 38) 121.13 0.002341 0.08 121.21 |
|
231. A(C 11,C 37,C 36) 119.60 -0.001787 0.02 119.62 |
|
232. A(C 37,C 38,C 39) 120.24 -0.000104 0.03 120.27 |
|
233. A(C 14,C 38,C 39) 119.25 0.000315 0.01 119.26 |
|
234. A(C 14,C 38,C 37) 120.31 -0.000279 -0.02 120.29 |
|
235. A(C 38,C 39,C 40) 120.13 0.001274 0.01 120.14 |
|
236. A(C 17,C 39,C 40) 119.75 -0.001466 0.00 119.76 |
|
237. A(C 17,C 39,C 38) 119.87 0.000163 -0.00 119.87 |
|
238. A(C 39,C 40,C 41) 120.00 0.002644 -0.02 119.98 |
|
239. A(C 20,C 40,C 41) 119.70 -0.000402 0.02 119.72 |
|
240. A(C 20,C 40,C 39) 120.17 -0.002252 0.01 120.18 |
|
241. A(C 40,C 41,C 42) 120.21 -0.003498 0.03 120.24 |
|
242. A(C 36,C 41,C 42) 119.26 0.003867 -0.06 119.20 |
|
243. A(C 36,C 41,C 40) 120.45 -0.000417 0.02 120.48 |
|
244. A(C 30,C 42,C 41) 121.69 0.003037 0.06 121.75 |
|
245. A(C 22,C 42,C 41) 119.06 0.000449 -0.09 118.96 |
|
246. A(C 22,C 42,C 30) 119.25 -0.003493 0.03 119.28 |
|
247. D(C 2,C 1,C 0,C 27) 1.77 0.000653 -0.20 1.57 |
|
248. D(H 44,C 1,C 0,C 27) -174.56 0.003545 -1.04 -175.60 |
|
249. D(H 44,C 1,C 0,H 43) -0.12 0.000624 -0.82 -0.94 |
|
250. D(C 2,C 1,C 0,H 43) 176.21 -0.002269 0.01 176.22 |
|
251. D(C 3,C 2,C 1,H 44) -15.69 0.002599 1.37 -14.32 |
|
252. D(C 33,C 2,C 1,C 0) 41.11 0.003963 -0.02 41.09 |
|
253. D(C 33,C 2,C 1,H 44) -142.41 0.001179 0.79 -141.63 |
|
254. D(H 45,C 2,C 1,H 44) 105.66 0.000203 1.24 106.90 |
|
255. D(H 45,C 2,C 1,C 0) -70.81 0.002987 0.44 -70.38 |
|
256. D(C 3,C 2,C 1,C 0) 167.84 0.005382 0.57 168.41 |
|
257. D(H 46,C 3,C 2,C 33) 173.28 -0.002038 -0.83 172.45 |
|
258. D(C 4,C 3,C 2,C 33) -63.39 -0.005835 -0.57 -63.97 |
|
259. D(C 4,C 3,C 2,C 1) 172.71 -0.006011 -1.14 171.58 |
|
260. D(H 47,C 3,C 2,C 33) 53.99 -0.002578 -0.72 53.27 |
|
261. D(H 46,C 3,C 2,C 1) 49.38 -0.002214 -1.39 47.99 |
|
262. D(H 47,C 3,C 2,H 45) 168.13 -0.003077 -1.29 166.84 |
|
263. D(C 4,C 3,C 2,H 45) 50.75 -0.006334 -1.14 49.61 |
|
264. D(H 47,C 3,C 2,C 1) -69.91 -0.002754 -1.28 -71.19 |
|
265. D(H 46,C 3,C 2,H 45) -72.58 -0.002538 -1.40 -73.98 |
|
266. D(H 48,C 4,C 3,C 2) -59.64 -0.001726 -2.00 -61.64 |
|
267. D(C 5,C 4,C 3,C 2) 64.78 0.008168 -1.18 63.60 |
|
268. D(H 48,C 4,C 3,H 47) -178.56 -0.003575 -2.16 -180.72 |
|
269. D(H 49,C 4,C 3,C 2) 176.86 -0.003174 -2.41 174.45 |
|
270. D(H 49,C 4,C 3,H 46) -61.45 -0.004619 -2.50 -63.95 |
|
271. D(H 49,C 4,C 3,H 47) 57.94 -0.005023 -2.57 55.37 |
|
272. D(C 5,C 4,C 3,H 46) -173.53 0.006724 -1.27 -174.81 |
|
273. D(C 5,C 4,C 3,H 47) -54.14 0.006320 -1.34 -55.48 |
|
274. D(H 48,C 4,C 3,H 46) 62.05 -0.003171 -2.09 59.96 |
|
275. D(C 6,C 5,C 4,H 48) -85.66 -0.002373 0.86 -84.80 |
|
276. D(C 6,C 5,C 4,H 49) 36.59 0.001848 0.67 37.26 |
|
277. D(C 6,C 5,C 4,C 3) 152.92 -0.002488 0.07 152.99 |
|
278. D(C 32,C 5,C 4,H 48) 64.24 -0.004281 2.41 66.65 |
|
279. D(C 32,C 5,C 4,H 49) -173.51 -0.000060 2.22 -171.29 |
|
280. D(C 32,C 5,C 4,C 3) -57.18 -0.004396 1.62 -55.57 |
|
281. D(C 35,C 6,C 5,C 4) 90.15 -0.023871 2.48 92.64 |
|
282. D(C 35,C 6,C 5,C 32) -61.37 -0.020141 0.64 -60.73 |
|
283. D(C 7,C 6,C 5,C 4) -108.43 -0.026220 5.40 -103.03 |
|
284. D(C 7,C 6,C 5,C 32) 100.04 -0.022490 3.56 103.60 |
|
285. D(H 51,C 7,C 6,C 35) 62.06 -0.001725 0.88 62.94 |
|
286. D(H 50,C 7,C 6,C 5) 25.22 0.003798 -1.99 23.23 |
|
287. D(C 8,C 7,C 6,C 35) -59.75 -0.002334 0.95 -58.80 |
|
288. D(C 8,C 7,C 6,C 5) 138.57 -0.001814 -1.92 136.65 |
|
289. D(H 51,C 7,C 6,C 5) -99.63 -0.001205 -1.98 -101.61 |
|
290. D(H 50,C 7,C 6,C 35) -173.09 0.003278 0.87 -172.22 |
|
291. D(H 53,C 8,C 7,H 51) -175.99 -0.002932 -0.61 -176.60 |
|
292. D(H 53,C 8,C 7,H 50) 63.01 -0.003430 -0.56 62.44 |
|
293. D(H 52,C 8,C 7,H 51) 66.43 -0.001689 -0.55 65.89 |
|
294. D(H 52,C 8,C 7,C 6) -169.02 0.005306 -0.49 -169.50 |
|
295. D(H 52,C 8,C 7,H 50) -54.57 -0.002187 -0.50 -55.07 |
|
296. D(C 9,C 8,C 7,H 51) -55.55 -0.000176 -0.51 -56.06 |
|
297. D(H 53,C 8,C 7,C 6) -51.44 0.004063 -0.55 -51.99 |
|
298. D(C 9,C 8,C 7,H 50) -176.56 -0.000674 -0.46 -177.02 |
|
299. D(C 9,C 8,C 7,C 6) 69.00 0.006819 -0.45 68.55 |
|
300. D(H 55,C 9,C 8,H 53) -57.68 -0.002594 0.81 -56.87 |
|
301. D(H 55,C 9,C 8,C 7) -176.72 -0.006574 0.69 -176.03 |
|
302. D(H 55,C 9,C 8,H 52) 60.28 -0.001948 0.70 60.98 |
|
303. D(H 54,C 9,C 8,H 52) -56.41 -0.001924 0.82 -55.59 |
|
304. D(H 54,C 9,C 8,H 53) -174.37 -0.002571 0.93 -173.45 |
|
305. D(C 10,C 9,C 8,H 53) 72.67 -0.000102 0.53 73.20 |
|
306. D(H 54,C 9,C 8,C 7) 66.59 -0.006550 0.80 67.39 |
|
307. D(C 10,C 9,C 8,H 52) -169.37 0.000545 0.42 -168.94 |
|
308. D(C 10,C 9,C 8,C 7) -46.37 -0.004082 0.41 -45.96 |
|
309. D(C 11,C 10,C 9,C 8) 179.54 -0.008331 0.12 179.66 |
|
310. D(C 11,C 10,C 9,H 54) 65.41 -0.001409 -0.13 65.28 |
|
311. D(C 35,C 10,C 9,H 55) 136.83 -0.002282 -1.53 135.30 |
|
312. D(C 35,C 10,C 9,C 8) 8.77 -0.007392 -1.31 7.46 |
|
313. D(C 11,C 10,C 9,H 55) -52.40 -0.003221 -0.10 -52.50 |
|
314. D(C 35,C 10,C 9,H 54) -105.35 -0.000470 -1.57 -106.92 |
|
315. D(C 37,C 11,C 10,C 35) 2.29 0.000568 -2.16 0.13 |
|
316. D(C 37,C 11,C 10,C 9) -168.23 0.002438 -3.64 -171.87 |
|
317. D(C 12,C 11,C 10,C 35) -164.74 0.002039 -0.85 -165.59 |
|
318. D(C 12,C 11,C 10,C 9) 24.74 0.003909 -2.33 22.41 |
|
319. D(H 57,C 12,C 11,C 37) 145.83 -0.000171 -0.80 145.03 |
|
320. D(H 57,C 12,C 11,C 10) -47.29 -0.002390 -2.10 -49.39 |
|
321. D(H 56,C 12,C 11,C 37) -97.97 0.001421 -0.78 -98.76 |
|
322. D(H 56,C 12,C 11,C 10) 68.90 -0.000799 -2.08 66.83 |
|
323. D(C 13,C 12,C 11,C 37) 22.27 0.000519 -0.70 21.57 |
|
324. D(C 13,C 12,C 11,C 10) -170.85 -0.001701 -1.99 -172.85 |
|
325. D(H 59,C 13,C 12,H 56) -24.55 -0.000253 0.11 -24.44 |
|
326. D(H 58,C 13,C 12,H 57) -24.15 -0.000741 0.15 -24.00 |
|
327. D(H 58,C 13,C 12,H 56) -140.67 -0.000429 0.14 -140.53 |
|
328. D(H 58,C 13,C 12,C 11) 100.69 0.000251 0.09 100.78 |
|
329. D(H 59,C 13,C 12,C 11) -143.19 0.000427 0.06 -143.14 |
|
330. D(C 14,C 13,C 12,H 57) -145.33 -0.000302 0.29 -145.04 |
|
331. D(C 14,C 13,C 12,H 56) 98.15 0.000010 0.28 98.43 |
|
332. D(H 59,C 13,C 12,H 57) 91.96 -0.000565 0.12 92.08 |
|
333. D(C 14,C 13,C 12,C 11) -20.49 0.000690 0.23 -20.26 |
|
334. D(C 38,C 14,C 13,H 58) -113.47 -0.001611 0.39 -113.09 |
|
335. D(C 38,C 14,C 13,H 59) 131.88 -0.001669 0.40 132.29 |
|
336. D(C 15,C 14,C 13,H 58) 64.21 -0.001228 0.31 64.52 |
|
337. D(C 15,C 14,C 13,H 59) -50.43 -0.001287 0.32 -50.11 |
|
338. D(C 38,C 14,C 13,C 12) 9.50 -0.001549 0.29 9.79 |
|
339. D(C 15,C 14,C 13,C 12) -172.81 -0.001166 0.21 -172.60 |
|
340. D(H 60,C 15,C 14,C 38) 178.76 0.000134 0.05 178.81 |
|
341. D(H 60,C 15,C 14,C 13) 1.01 -0.000175 0.13 1.14 |
|
342. D(C 16,C 15,C 14,C 38) -2.17 0.000018 0.05 -2.11 |
|
343. D(C 16,C 15,C 14,C 13) -179.91 -0.000291 0.13 -179.78 |
|
344. D(H 61,C 16,C 15,C 14) -178.69 -0.000062 -0.09 -178.78 |
|
345. D(C 17,C 16,C 15,H 60) -178.39 -0.000019 0.04 -178.35 |
|
346. D(C 17,C 16,C 15,C 14) 2.54 0.000095 0.04 2.58 |
|
347. D(H 61,C 16,C 15,H 60) 0.38 -0.000176 -0.09 0.29 |
|
348. D(C 39,C 17,C 16,H 61) -178.31 0.000002 -0.01 -178.32 |
|
349. D(C 39,C 17,C 16,C 15) 0.47 -0.000150 -0.13 0.33 |
|
350. D(C 18,C 17,C 16,H 61) 2.36 0.000078 -0.03 2.33 |
|
351. D(C 18,C 17,C 16,C 15) -178.86 -0.000074 -0.16 -179.01 |
|
352. D(H 63,C 18,C 17,C 39) 131.19 0.000047 0.38 131.58 |
|
353. D(H 62,C 18,C 17,C 39) -114.79 0.000072 0.38 -114.41 |
|
354. D(H 62,C 18,C 17,C 16) 64.51 -0.000013 0.41 64.91 |
|
355. D(H 63,C 18,C 17,C 16) -49.51 -0.000037 0.41 -49.11 |
|
356. D(C 19,C 18,C 17,C 39) 8.12 0.000461 0.51 8.64 |
|
357. D(C 19,C 18,C 17,C 16) -172.58 0.000377 0.54 -172.05 |
|
358. D(H 65,C 19,C 18,H 63) 117.49 -0.000117 -1.35 116.14 |
|
359. D(H 65,C 19,C 18,C 17) -120.39 -0.000431 -1.48 -121.87 |
|
360. D(H 64,C 19,C 18,H 63) 1.39 0.000002 -1.34 0.04 |
|
361. D(H 64,C 19,C 18,H 62) -114.75 0.000045 -1.35 -116.10 |
|
362. D(H 64,C 19,C 18,C 17) 123.51 -0.000312 -1.47 122.04 |
|
363. D(C 20,C 19,C 18,H 63) -120.72 0.000331 -1.22 -121.94 |
|
364. D(H 65,C 19,C 18,H 62) 1.35 -0.000075 -1.36 -0.01 |
|
365. D(C 20,C 19,C 18,H 62) 123.14 0.000373 -1.22 121.92 |
|
366. D(C 20,C 19,C 18,C 17) 1.40 0.000017 -1.34 0.06 |
|
367. D(C 40,C 20,C 19,H 65) 113.79 0.000231 1.59 115.39 |
|
368. D(C 40,C 20,C 19,H 64) -132.17 0.000194 1.57 -130.60 |
|
369. D(C 40,C 20,C 19,C 18) -9.20 -0.000293 1.47 -7.73 |
|
370. D(C 21,C 20,C 19,H 65) -64.78 0.000062 1.28 -63.50 |
|
371. D(C 21,C 20,C 19,H 64) 49.25 0.000026 1.26 50.51 |
|
372. D(C 21,C 20,C 19,C 18) 172.23 -0.000461 1.16 173.39 |
|
373. D(C 22,C 21,C 20,C 19) 174.56 -0.000724 0.25 174.80 |
|
374. D(H 66,C 21,C 20,C 40) 177.90 -0.000478 -0.17 177.73 |
|
375. D(H 66,C 21,C 20,C 19) -3.48 -0.000316 0.14 -3.34 |
|
376. D(C 22,C 21,C 20,C 40) -4.07 -0.000886 -0.06 -4.13 |
|
377. D(C 42,C 22,C 21,H 66) -179.60 0.000246 0.36 -179.25 |
|
378. D(C 42,C 22,C 21,C 20) 2.34 0.000648 0.25 2.59 |
|
379. D(C 23,C 22,C 21,H 66) 3.66 0.000752 0.38 4.05 |
|
380. D(C 23,C 22,C 21,C 20) -174.40 0.001154 0.28 -174.12 |
|
381. D(H 67,C 23,C 22,C 42) -179.53 0.000731 -0.05 -179.58 |
|
382. D(H 67,C 23,C 22,C 21) -2.88 0.000062 -0.08 -2.96 |
|
383. D(C 24,C 23,C 22,C 42) -4.75 -0.000590 -0.18 -4.92 |
|
384. D(C 24,C 23,C 22,C 21) 171.91 -0.001259 -0.21 171.70 |
|
385. D(C 29,C 24,C 23,H 67) -179.37 -0.000681 0.13 -179.24 |
|
386. D(C 29,C 24,C 23,C 22) 5.87 0.000656 0.26 6.12 |
|
387. D(C 25,C 24,C 23,H 67) 5.47 0.000301 0.27 5.74 |
|
388. D(C 25,C 24,C 23,C 22) -169.29 0.001638 0.39 -168.90 |
|
389. D(H 68,C 25,C 24,C 29) 175.47 -0.000421 -0.25 175.23 |
|
390. D(H 68,C 25,C 24,C 23) -9.36 -0.001481 -0.38 -9.75 |
|
391. D(C 26,C 25,C 24,C 29) -8.74 -0.001547 -0.14 -8.87 |
|
392. D(C 26,C 25,C 24,C 23) 166.43 -0.002607 -0.27 166.15 |
|
393. D(H 69,C 26,C 25,H 68) 2.19 0.000314 0.33 2.52 |
|
394. D(H 69,C 26,C 25,C 24) -173.51 0.001448 0.23 -173.28 |
|
395. D(C 27,C 26,C 25,H 68) -179.10 -0.000236 0.35 -178.74 |
|
396. D(C 27,C 26,C 25,C 24) 5.20 0.000898 0.25 5.45 |
|
397. D(C 28,C 27,C 26,H 69) -176.78 -0.000214 -0.07 -176.86 |
|
398. D(C 28,C 27,C 26,C 25) 4.49 0.000364 -0.10 4.40 |
|
399. D(C 0,C 27,C 26,H 69) 9.89 0.001492 -0.73 9.16 |
|
400. D(C 0,C 27,C 26,C 25) -168.83 0.002070 -0.75 -169.59 |
|
401. D(C 28,C 27,C 0,H 43) 165.51 0.000561 -0.07 165.44 |
|
402. D(C 28,C 27,C 0,C 1) -19.87 -0.002307 0.14 -19.73 |
|
403. D(C 26,C 27,C 0,H 43) -21.09 -0.000900 0.58 -20.52 |
|
404. D(C 26,C 27,C 0,C 1) 153.53 -0.003768 0.79 154.31 |
|
405. D(C 33,C 28,C 27,C 26) 177.53 0.001107 -0.33 177.20 |
|
406. D(C 33,C 28,C 27,C 0) -8.84 0.000122 0.27 -8.57 |
|
407. D(C 29,C 28,C 27,C 26) -10.85 -0.001910 -0.17 -11.01 |
|
408. D(C 29,C 28,C 27,C 0) 162.78 -0.002895 0.44 163.22 |
|
409. D(C 30,C 29,C 28,C 33) 6.58 0.000400 0.57 7.15 |
|
410. D(C 30,C 29,C 28,C 27) -164.55 0.003134 0.39 -164.16 |
|
411. D(C 24,C 29,C 28,C 33) 178.35 -0.001312 0.45 178.80 |
|
412. D(C 24,C 29,C 28,C 27) 7.23 0.001422 0.27 7.50 |
|
413. D(C 30,C 29,C 24,C 25) 174.28 -0.001744 -0.26 174.02 |
|
414. D(C 30,C 29,C 24,C 23) -0.96 -0.000621 -0.09 -1.05 |
|
415. D(C 28,C 29,C 24,C 25) 2.47 0.000279 -0.13 2.34 |
|
416. D(C 28,C 29,C 24,C 23) -172.76 0.001402 0.03 -172.73 |
|
417. D(C 42,C 30,C 29,C 28) 166.58 -0.001799 -0.25 166.32 |
|
418. D(C 42,C 30,C 29,C 24) -5.02 0.000242 -0.13 -5.15 |
|
419. D(C 31,C 30,C 29,C 28) -6.10 -0.001887 0.00 -6.10 |
|
420. D(C 31,C 30,C 29,C 24) -177.70 0.000154 0.13 -177.57 |
|
421. D(C 34,C 31,C 30,C 42) -2.99 -0.000192 -0.24 -3.24 |
|
422. D(C 34,C 31,C 30,C 29) 169.59 -0.000154 -0.50 169.08 |
|
423. D(C 32,C 31,C 30,C 42) -174.32 -0.000417 0.47 -173.85 |
|
424. D(C 32,C 31,C 30,C 29) -1.74 -0.000379 0.21 -1.53 |
|
425. D(C 33,C 32,C 31,C 34) -161.92 0.004289 -0.27 -162.19 |
|
426. D(C 33,C 32,C 31,C 30) 9.10 0.003842 -0.99 8.10 |
|
427. D(C 5,C 32,C 31,C 34) -16.66 -0.002589 0.11 -16.55 |
|
428. D(C 5,C 32,C 31,C 30) 154.35 -0.003036 -0.61 153.74 |
|
429. D(C 33,C 32,C 5,C 6) -164.62 0.000311 -0.40 -165.03 |
|
430. D(C 33,C 32,C 5,C 4) 42.81 0.003488 -1.45 41.37 |
|
431. D(C 31,C 32,C 5,C 6) 47.84 0.005203 -0.78 47.06 |
|
432. D(C 31,C 32,C 5,C 4) -104.72 0.008380 -1.83 -106.55 |
|
433. D(H 70,C 33,C 32,C 5) 88.02 0.005808 1.13 89.15 |
|
434. D(C 28,C 33,C 32,C 31) -8.21 -0.005088 1.45 -6.76 |
|
435. D(C 28,C 33,C 32,C 5) -151.43 0.008246 0.95 -150.49 |
|
436. D(C 2,C 33,C 32,C 5) -33.27 0.003089 0.76 -32.52 |
|
437. D(H 70,C 33,C 28,C 29) 120.84 0.002191 -1.32 119.53 |
|
438. D(H 70,C 33,C 28,C 27) -67.62 -0.000411 -1.19 -68.81 |
|
439. D(C 32,C 33,C 28,C 29) 0.28 0.001653 -1.21 -0.93 |
|
440. D(C 32,C 33,C 28,C 27) 171.81 -0.000949 -1.08 170.73 |
|
441. D(C 2,C 33,C 28,C 29) -121.42 0.006969 -0.76 -122.18 |
|
442. D(C 2,C 33,C 28,C 27) 50.12 0.004368 -0.63 49.49 |
|
443. D(H 70,C 33,C 2,H 45) 167.60 -0.000574 0.66 168.26 |
|
444. D(H 70,C 33,C 2,C 3) -76.39 -0.005439 0.39 -76.00 |
|
445. D(H 70,C 33,C 2,C 1) 52.78 -0.000368 0.57 53.35 |
|
446. D(C 32,C 33,C 2,H 45) -71.85 -0.000655 0.75 -71.11 |
|
447. D(C 32,C 33,C 2,C 3) 44.16 -0.005520 0.49 44.64 |
|
448. D(C 2,C 33,C 32,C 31) 109.94 -0.010244 1.26 111.20 |
|
449. D(C 32,C 33,C 2,C 1) 173.33 -0.000449 0.66 173.99 |
|
450. D(C 28,C 33,C 2,H 45) 50.74 -0.004394 0.52 51.27 |
|
451. D(C 28,C 33,C 2,C 3) 166.75 -0.009258 0.26 167.01 |
|
452. D(H 70,C 33,C 32,C 31) -128.76 -0.007526 1.63 -127.13 |
|
453. D(C 28,C 33,C 2,C 1) -64.08 -0.004187 0.44 -63.64 |
|
454. D(C 36,C 34,C 31,C 32) 178.87 -0.001120 -0.28 178.59 |
|
455. D(C 36,C 34,C 31,C 30) 7.77 -0.000083 0.44 8.21 |
|
456. D(C 35,C 34,C 31,C 32) -7.96 -0.000362 0.35 -7.61 |
|
457. D(C 35,C 34,C 31,C 30) -179.05 0.000674 1.06 -177.99 |
|
458. D(C 10,C 35,C 34,C 31) -160.27 0.001330 -0.80 -161.07 |
|
459. D(C 6,C 35,C 34,C 36) 172.40 -0.000009 0.34 172.74 |
|
460. D(C 6,C 35,C 34,C 31) -0.98 -0.000788 -0.29 -1.26 |
|
461. D(C 34,C 35,C 10,C 11) -14.45 -0.003821 1.45 -13.00 |
|
462. D(C 34,C 35,C 10,C 9) 156.78 -0.003746 2.78 159.57 |
|
463. D(C 6,C 35,C 10,C 11) -170.93 0.005605 0.93 -170.00 |
|
464. D(C 6,C 35,C 10,C 9) 0.30 0.005680 2.26 2.56 |
|
465. D(C 34,C 35,C 6,C 7) -129.43 0.008349 -2.66 -132.09 |
|
466. D(C 34,C 35,C 6,C 5) 33.68 0.005146 -0.11 33.56 |
|
467. D(C 10,C 35,C 6,C 7) 29.17 0.004651 -2.10 27.06 |
|
468. D(C 10,C 35,C 34,C 36) 13.10 0.002110 -0.17 12.93 |
|
469. D(C 10,C 35,C 6,C 5) -167.72 0.001449 0.44 -167.28 |
|
470. D(C 41,C 36,C 34,C 35) 177.69 -0.000928 -1.07 176.61 |
|
471. D(C 41,C 36,C 34,C 31) -8.90 0.000562 -0.45 -9.34 |
|
472. D(C 37,C 36,C 34,C 35) 0.09 0.001488 -0.46 -0.37 |
|
473. D(C 37,C 36,C 34,C 31) 173.51 0.002978 0.16 173.67 |
|
474. D(C 38,C 37,C 36,C 34) 176.71 -0.002132 -0.62 176.09 |
|
475. D(C 11,C 37,C 36,C 41) 170.60 -0.000707 0.38 170.98 |
|
476. D(C 11,C 37,C 36,C 34) -11.82 -0.003110 -0.22 -12.04 |
|
477. D(C 38,C 37,C 11,C 12) -11.46 -0.000811 0.62 -10.84 |
|
478. D(C 38,C 37,C 11,C 10) -178.17 -0.000509 1.94 -176.23 |
|
479. D(C 36,C 37,C 11,C 12) 177.28 0.000469 0.22 177.50 |
|
480. D(C 38,C 37,C 36,C 41) -0.87 0.000270 -0.02 -0.89 |
|
481. D(C 36,C 37,C 11,C 10) 10.57 0.000771 1.54 12.12 |
|
482. D(C 39,C 38,C 37,C 36) -4.41 -0.000050 0.08 -4.34 |
|
483. D(C 39,C 38,C 37,C 11) -175.75 0.001314 -0.33 -176.07 |
|
484. D(C 14,C 38,C 37,C 36) 170.32 -0.000898 0.34 170.66 |
|
485. D(C 14,C 38,C 37,C 11) -1.01 0.000466 -0.06 -1.08 |
|
486. D(C 39,C 38,C 14,C 15) -1.17 -0.000275 -0.05 -1.22 |
|
487. D(C 39,C 38,C 14,C 13) 176.46 0.000090 -0.13 176.32 |
|
488. D(C 37,C 38,C 14,C 15) -175.96 0.000587 -0.31 -176.27 |
|
489. D(C 37,C 38,C 14,C 13) 1.67 0.000951 -0.40 1.27 |
|
490. D(C 40,C 39,C 38,C 14) -170.19 0.000713 -0.22 -170.41 |
|
491. D(C 17,C 39,C 38,C 37) 178.93 -0.000574 0.21 179.14 |
|
492. D(C 17,C 39,C 38,C 14) 4.14 0.000296 -0.05 4.09 |
|
493. D(C 40,C 39,C 17,C 18) -10.17 -0.000515 0.34 -9.83 |
|
494. D(C 40,C 39,C 17,C 16) 170.55 -0.000408 0.31 170.87 |
|
495. D(C 38,C 39,C 17,C 18) 175.48 -0.000255 0.16 175.64 |
|
496. D(C 40,C 39,C 38,C 37) 4.60 -0.000156 0.04 4.64 |
|
497. D(C 38,C 39,C 17,C 16) -3.80 -0.000148 0.14 -3.66 |
|
498. D(C 41,C 40,C 20,C 21) 2.14 -0.000040 -0.23 1.91 |
|
499. D(C 41,C 40,C 20,C 19) -176.39 -0.000117 -0.55 -176.94 |
|
500. D(C 39,C 40,C 20,C 21) -173.68 0.000008 -0.33 -174.01 |
|
501. D(C 39,C 40,C 20,C 19) 7.79 -0.000069 -0.66 7.13 |
|
502. D(C 41,C 40,C 39,C 38) 0.58 0.000274 -0.21 0.36 |
|
503. D(C 41,C 40,C 39,C 17) -173.76 0.000599 -0.39 -174.15 |
|
504. D(C 20,C 40,C 39,C 38) 176.39 0.000098 -0.11 176.28 |
|
505. D(C 20,C 40,C 39,C 17) 2.05 0.000423 -0.29 1.77 |
|
506. D(C 42,C 41,C 40,C 39) 177.24 0.000661 0.44 177.68 |
|
507. D(C 42,C 41,C 40,C 20) 1.41 0.000915 0.34 1.75 |
|
508. D(C 36,C 41,C 40,C 39) -5.92 -0.000234 0.27 -5.65 |
|
509. D(C 36,C 41,C 40,C 20) 178.25 0.000021 0.17 178.42 |
|
510. D(C 42,C 41,C 36,C 37) -177.08 -0.001501 -0.32 -177.40 |
|
511. D(C 42,C 41,C 36,C 34) 5.33 0.000739 0.28 5.61 |
|
512. D(C 40,C 41,C 36,C 37) 6.05 -0.000384 -0.16 5.89 |
|
513. D(C 40,C 41,C 36,C 34) -171.55 0.001855 0.45 -171.10 |
|
514. D(C 30,C 42,C 41,C 36) -0.60 -0.000735 -0.10 -0.70 |
|
515. D(C 22,C 42,C 41,C 40) -3.06 -0.001013 -0.14 -3.21 |
|
516. D(C 22,C 42,C 41,C 36) -179.94 0.000002 0.02 -179.92 |
|
517. D(C 41,C 42,C 30,C 31) -0.43 0.000987 0.10 -0.33 |
|
518. D(C 41,C 42,C 30,C 29) -173.21 0.000377 0.34 -172.87 |
|
519. D(C 22,C 42,C 30,C 31) 178.91 0.000274 -0.03 178.88 |
|
520. D(C 22,C 42,C 30,C 29) 6.13 -0.000336 0.21 6.35 |
|
521. D(C 41,C 42,C 22,C 23) 177.95 -0.000561 -0.18 177.77 |
|
522. D(C 41,C 42,C 22,C 21) 1.25 0.000299 -0.14 1.11 |
|
523. D(C 30,C 42,C 22,C 23) -1.42 0.000115 -0.06 -1.47 |
|
524. D(C 30,C 42,C 41,C 40) 176.28 -0.001750 -0.27 176.02 |
|
525. D(C 30,C 42,C 22,C 21) -178.11 0.000974 -0.02 -178.13 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 28 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.933151 -2.358876 4.518515 |
|
C 5.852366 -1.437040 3.567063 |
|
C 7.115701 -0.819905 3.050285 |
|
C 6.991432 0.015985 1.791068 |
|
C 8.317905 0.720422 1.545377 |
|
C 9.277815 -0.422208 1.306442 |
|
C 10.490348 -0.245428 0.478544 |
|
C 10.626418 -0.722452 -0.911668 |
|
C 11.302577 0.509077 -1.520165 |
|
C 12.727962 0.702733 -0.999166 |
|
C 12.825580 0.549201 0.486823 |
|
C 14.034049 0.671972 1.222379 |
|
C 15.166658 1.454867 0.604273 |
|
C 16.497524 1.417223 1.352816 |
|
C 16.414388 1.030972 2.797940 |
|
C 17.572012 1.135137 3.556130 |
|
C 17.568905 0.792955 4.888450 |
|
C 16.424157 0.287692 5.485529 |
|
C 16.510501 -0.035641 6.948888 |
|
C 15.308266 -0.764336 7.550072 |
|
C 14.183526 -1.071385 6.602889 |
|
C 13.165487 -1.841452 7.085969 |
|
C 12.010734 -2.107627 6.335974 |
|
C 10.950158 -2.793802 6.915694 |
|
C 9.740349 -2.916295 6.251369 |
|
C 8.595188 -3.401474 6.916098 |
|
C 7.361593 -3.261077 6.361800 |
|
C 7.220289 -2.734066 5.069216 |
|
C 8.368370 -2.441092 4.320876 |
|
C 9.624038 -2.446858 4.907624 |
|
C 10.743604 -1.831010 4.253635 |
|
C 10.635649 -1.316473 2.948888 |
|
C 9.414086 -1.437115 2.260304 |
|
C 8.140963 -1.939503 2.917650 |
|
C 11.743292 -0.482730 2.429957 |
|
C 11.683875 0.106825 1.133959 |
|
C 12.930146 -0.354647 3.141320 |
|
C 14.049548 0.346056 2.565904 |
|
C 15.247030 0.534805 3.375200 |
|
C 15.266979 0.119242 4.722962 |
|
C 14.133499 -0.588170 5.283081 |
|
C 13.013504 -0.868452 4.480093 |
|
C 11.923581 -1.601901 5.007424 |
|
H 5.046537 -2.787756 4.964104 |
|
H 4.909494 -1.081943 3.181842 |
|
H 7.539824 -0.168482 3.836389 |
|
H 6.156602 0.710039 1.894826 |
|
H 6.799858 -0.628406 0.926487 |
|
H 8.571463 1.398489 2.371404 |
|
H 8.300819 1.255994 0.593665 |
|
H 9.639026 -0.833322 -1.362144 |
|
H 11.195323 -1.647191 -1.069256 |
|
H 11.330735 0.436716 -2.607689 |
|
H 10.692061 1.379480 -1.256639 |
|
H 13.310946 -0.139615 -1.396330 |
|
H 13.157062 1.620716 -1.393447 |
|
H 14.818446 2.493052 0.563338 |
|
H 15.346220 1.125149 -0.417469 |
|
H 17.180975 0.705135 0.874115 |
|
H 16.968393 2.399546 1.270482 |
|
H 18.475954 1.502965 3.092960 |
|
H 18.469429 0.895442 5.477162 |
|
H 16.673635 0.905964 7.482180 |
|
H 17.412766 -0.635213 7.102539 |
|
H 15.639428 -1.709187 7.989770 |
|
H 14.892663 -0.173855 8.372749 |
|
H 13.226721 -2.240344 8.088744 |
|
H 11.046401 -3.158305 7.927493 |
|
H 8.712277 -3.825295 7.903122 |
|
H 6.480036 -3.536768 6.924185 |
|
H 7.732395 -2.766665 2.311341 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.212030 -4.457629 8.538755 |
|
1 C 6.0000 0 12.011 11.059368 -2.715612 6.740772 |
|
2 C 6.0000 0 12.011 13.446726 -1.549395 5.764204 |
|
3 C 6.0000 0 12.011 13.211892 0.030208 3.384627 |
|
4 C 6.0000 0 12.011 15.718563 1.361400 2.920339 |
|
5 C 6.0000 0 12.011 17.532530 -0.797857 2.468817 |
|
6 C 6.0000 0 12.011 19.823884 -0.463791 0.904317 |
|
7 C 6.0000 0 12.011 20.081021 -1.365236 -1.722804 |
|
8 C 6.0000 0 12.011 21.358775 0.962017 -2.872696 |
|
9 C 6.0000 0 12.011 24.052362 1.327974 -1.888150 |
|
10 C 6.0000 0 12.011 24.236833 1.037840 0.919961 |
|
11 C 6.0000 0 12.011 26.520509 1.269844 2.309962 |
|
12 C 6.0000 0 12.011 28.660830 2.749300 1.141911 |
|
13 C 6.0000 0 12.011 31.175801 2.678163 2.556452 |
|
14 C 6.0000 0 12.011 31.018698 1.948255 5.287340 |
|
15 C 6.0000 0 12.011 33.206289 2.145097 6.720112 |
|
16 C 6.0000 0 12.011 33.200419 1.498468 9.237831 |
|
17 C 6.0000 0 12.011 31.037159 0.543658 10.366147 |
|
18 C 6.0000 0 12.011 31.200326 -0.067352 13.131495 |
|
19 C 6.0000 0 12.011 28.928430 -1.444386 14.267569 |
|
20 C 6.0000 0 12.011 26.802980 -2.024624 12.477652 |
|
21 C 6.0000 0 12.011 24.879165 -3.479839 13.390540 |
|
22 C 6.0000 0 12.011 22.696997 -3.982838 11.973255 |
|
23 C 6.0000 0 12.011 20.692800 -5.279521 13.068767 |
|
24 C 6.0000 0 12.011 18.406593 -5.511000 11.813375 |
|
25 C 6.0000 0 12.011 16.242551 -6.427854 13.069530 |
|
26 C 6.0000 0 12.011 13.911395 -6.162543 12.022059 |
|
27 C 6.0000 0 12.011 13.644370 -5.166636 9.579429 |
|
28 C 6.0000 0 12.011 15.813927 -4.612995 8.165272 |
|
29 C 6.0000 0 12.011 18.186797 -4.623891 9.274065 |
|
30 C 6.0000 0 12.011 20.302469 -3.460108 8.038206 |
|
31 C 6.0000 0 12.011 20.098464 -2.487773 5.572591 |
|
32 C 6.0000 0 12.011 17.790044 -2.715754 4.271356 |
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33 C 6.0000 0 12.011 15.384190 -3.665130 5.513560 |
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34 C 6.0000 0 12.011 22.191606 -0.912228 4.591953 |
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35 C 6.0000 0 12.011 22.079324 0.201870 2.142871 |
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36 C 6.0000 0 12.011 24.434435 -0.670186 5.936235 |
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37 C 6.0000 0 12.011 26.549799 0.653951 4.848856 |
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38 C 6.0000 0 12.011 28.812712 1.010635 6.378203 |
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39 C 6.0000 0 12.011 28.850410 0.225334 8.925104 |
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40 C 6.0000 0 12.011 26.708443 -1.111481 9.983576 |
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41 C 6.0000 0 12.011 24.591958 -1.641137 8.466150 |
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42 C 6.0000 0 12.011 22.532302 -3.027155 9.462659 |
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43 H 1.0000 0 1.008 9.536573 -5.268095 9.380797 |
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44 H 1.0000 0 1.008 9.277599 -2.044576 6.012810 |
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45 H 1.0000 0 1.008 14.248203 -0.318385 7.249725 |
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46 H 1.0000 0 1.008 11.634293 1.341780 3.580702 |
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47 H 1.0000 0 1.008 12.849870 -1.187516 1.750806 |
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48 H 1.0000 0 1.008 16.197717 2.642761 4.481303 |
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49 H 1.0000 0 1.008 15.686274 2.373485 1.121864 |
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50 H 1.0000 0 1.008 18.215120 -1.574751 -2.574079 |
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51 H 1.0000 0 1.008 21.156094 -3.112740 -2.020601 |
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52 H 1.0000 0 1.008 21.411986 0.825274 -4.927818 |
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53 H 1.0000 0 1.008 20.205067 2.606839 -2.374703 |
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54 H 1.0000 0 1.008 25.154043 -0.263835 -2.638681 |
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55 H 1.0000 0 1.008 24.863244 3.062709 -2.633234 |
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56 H 1.0000 0 1.008 28.002804 4.711186 1.064554 |
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57 H 1.0000 0 1.008 29.000152 2.126224 -0.788902 |
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58 H 1.0000 0 1.008 32.467338 1.332512 1.651839 |
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59 H 1.0000 0 1.008 32.065616 4.534484 2.400862 |
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60 H 1.0000 0 1.008 34.914492 2.840192 5.844848 |
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61 H 1.0000 0 1.008 34.902162 1.692140 10.350336 |
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62 H 1.0000 0 1.008 31.508603 1.712025 14.139270 |
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63 H 1.0000 0 1.008 32.905359 -1.200379 13.421853 |
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64 H 1.0000 0 1.008 29.554236 -3.229895 15.098477 |
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65 H 1.0000 0 1.008 28.143055 -0.328538 15.822202 |
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66 H 1.0000 0 1.008 24.994879 -4.233636 15.285511 |
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67 H 1.0000 0 1.008 20.874673 -5.968332 14.980791 |
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68 H 1.0000 0 1.008 16.463818 -7.228759 14.934737 |
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69 H 1.0000 0 1.008 12.245493 -6.683523 13.084813 |
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70 H 1.0000 0 1.008 14.612108 -5.228239 4.367802 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:32.034 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.38538697972879 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.3375994 -0.108338E+03 0.119E-01 0.49 0.0 T |
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2 -108.3372353 0.364152E-03 0.916E-02 0.49 1.0 T |
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3 -108.3336921 0.354317E-02 0.220E-01 0.50 1.0 T |
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4 -108.3375732 -0.388106E-02 0.201E-02 0.49 1.0 T |
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5 -108.3376229 -0.497336E-04 0.566E-03 0.49 2.1 T |
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6 -108.3376258 -0.285455E-05 0.201E-03 0.49 5.9 T |
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7 -108.3376259 -0.156257E-06 0.117E-03 0.49 10.2 T |
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8 -108.3376260 -0.380308E-07 0.449E-04 0.49 26.4 T |
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9 -108.3376260 -0.125727E-07 0.156E-04 0.49 76.1 T |
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|
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*** convergence criteria satisfied after 9 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6524852 -17.7550 |
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... ... ... ... |
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94 2.0000 -0.3818518 -10.3907 |
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95 2.0000 -0.3793194 -10.3218 |
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96 2.0000 -0.3721834 -10.1276 |
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97 2.0000 -0.3654938 -9.9456 |
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98 2.0000 -0.3608094 -9.8181 |
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99 2.0000 -0.3379213 -9.1953 |
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100 1.9998 -0.3119097 -8.4875 (HOMO) |
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101 0.0002 -0.2939315 -7.9983 (LUMO) |
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102 -0.2653056 -7.2193 |
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103 -0.2428669 -6.6087 |
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104 -0.2311122 -6.2889 |
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105 -0.2270423 -6.1781 |
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... ... ... |
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200 0.7611041 20.7107 |
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------------------------------------------------------------- |
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HL-Gap 0.0179781 Eh 0.4892 eV |
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Fermi-level -0.3029206 Eh -8.2429 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.161 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.392%) |
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Dispersion ... 0 min, 0.002 sec ( 1.009%) |
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classical contributions ... 0 min, 0.000 sec ( 0.221%) |
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integral evaluation ... 0 min, 0.021 sec ( 13.173%) |
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iterations ... 0 min, 0.062 sec ( 38.360%) |
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molecular gradient ... 0 min, 0.074 sec ( 46.305%) |
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printout ... 0 min, 0.001 sec ( 0.530%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.422871145101 Eh :: |
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:: gradient norm 0.149731957697 Eh/a0 :: |
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:: HOMO-LUMO gap 0.489209533430 eV :: |
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::.................................................:: |
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:: SCC energy -108.337625983944 Eh :: |
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:: -> isotropic ES 0.006039907942 Eh :: |
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:: -> anisotropic ES 0.012092005681 Eh :: |
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:: -> anisotropic XC 0.047945166019 Eh :: |
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:: -> dispersion -0.113514432722 Eh :: |
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:: repulsion energy 1.914454640708 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.422871145101 Eh | |
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| GRADIENT NORM 0.149731957697 Eh/α | |
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| HOMO-LUMO GAP 0.489209533430 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:32.223 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.190 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.189 sec |
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* ratio c/w: 0.996 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.161 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.161 sec |
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* ratio c/w: 0.996 speedup |
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|
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|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.422871145100 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.422871145 Eh |
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Current gradient norm .... 0.149731958 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.025710734 |
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Lowest eigenvalues of augmented Hessian: |
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-1.190190593 -0.020801602 -0.000004682 0.007919964 0.009753915 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
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Computing the step .... done |
|
Length of the computed step .... 2.966584677 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0519168117 RMS(Int)= 0.0130897863 |
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Iter 1: RMS(Cart)= 0.0011796294 RMS(Int)= 0.0004183690 |
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Iter 2: RMS(Cart)= 0.0000491783 RMS(Int)= 0.0000178251 |
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Iter 3: RMS(Cart)= 0.0000025812 RMS(Int)= 0.0000011081 |
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Iter 4: RMS(Cart)= 0.0000001261 RMS(Int)= 0.0000000575 |
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Iter 5: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000033 |
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done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
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Energy change -0.0059229809 0.0000050000 NO |
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RMS gradient 0.0049825028 0.0001000000 NO |
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MAX gradient 0.0377142787 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0933098502 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0044 Max(Angles) 1.26 |
|
Max(Dihed) 5.35 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3272 -0.006250 -0.0003 1.3270 |
|
2. B(C 2,C 1) 1.4980 -0.000741 -0.0005 1.4975 |
|
3. B(C 3,C 2) 1.5165 -0.004873 0.0002 1.5167 |
|
4. B(C 4,C 3) 1.5219 -0.001515 -0.0003 1.5215 |
|
5. B(C 5,C 4) 1.5113 0.002953 0.0006 1.5120 |
|
6. B(C 6,C 5) 1.4788 0.012091 -0.0017 1.4771 |
|
7. B(C 7,C 6) 1.4761 -0.012755 0.0002 1.4763 |
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8. B(C 8,C 7) 1.5311 -0.006756 0.0001 1.5312 |
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9. B(C 9,C 8) 1.5299 0.001488 0.0013 1.5312 |
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10. B(C 10,C 9) 1.4971 -0.008328 -0.0002 1.4968 |
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11. B(C 11,C 10) 1.4200 0.029868 -0.0007 1.4194 |
|
12. B(C 12,C 11) 1.5092 0.004396 0.0001 1.5093 |
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13. B(C 13,C 12) 1.5274 -0.000556 0.0001 1.5275 |
|
14. B(C 14,C 13) 1.4982 -0.002250 -0.0001 1.4981 |
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15. B(C 15,C 14) 1.3877 0.005018 0.0000 1.3877 |
|
16. B(C 16,C 15) 1.3756 -0.008756 0.0000 1.3756 |
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17. B(C 17,C 16) 1.3864 0.003524 0.0001 1.3865 |
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18. B(C 18,C 17) 1.5011 -0.001291 -0.0000 1.5011 |
|
19. B(C 19,C 18) 1.5290 -0.001879 -0.0000 1.5290 |
|
20. B(C 20,C 19) 1.5022 -0.001533 0.0002 1.5023 |
|
21. B(C 21,C 20) 1.3648 -0.002547 -0.0001 1.3647 |
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22. B(C 22,C 21) 1.4024 -0.010041 0.0002 1.4026 |
|
23. B(C 23,C 22) 1.3899 -0.000493 -0.0003 1.3896 |
|
24. B(C 24,C 23) 1.3856 -0.008748 -0.0000 1.3856 |
|
25. B(C 25,C 24) 1.4102 -0.002815 0.0000 1.4102 |
|
26. B(C 26,C 25) 1.3597 -0.004641 -0.0002 1.3595 |
|
27. B(C 27,C 26) 1.4030 -0.001239 -0.0000 1.4030 |
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28. B(C 27,C 0) 1.4494 -0.003252 -0.0002 1.4492 |
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29. B(C 28,C 27) 1.4014 0.002181 0.0001 1.4015 |
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30. B(C 29,C 28) 1.3860 -0.011837 0.0007 1.3867 |
|
31. B(C 29,C 24) 1.4281 0.000293 0.0001 1.4282 |
|
32. B(C 30,C 29) 1.4354 0.005186 0.0001 1.4355 |
|
33. B(C 31,C 30) 1.4067 -0.007950 -0.0001 1.4066 |
|
34. B(C 32,C 31) 1.4075 -0.019802 0.0012 1.4086 |
|
35. B(C 32,C 5) 1.3995 -0.001940 -0.0032 1.3962 |
|
36. B(C 33,C 32) 1.5183 0.000847 0.0015 1.5198 |
|
37. B(C 33,C 28) 1.5074 -0.004116 0.0011 1.5085 |
|
38. B(C 33,C 2) 1.5239 -0.006551 -0.0008 1.5231 |
|
39. B(C 34,C 31) 1.4803 0.037714 -0.0008 1.4795 |
|
40. B(C 35,C 34) 1.4250 -0.010917 0.0004 1.4254 |
|
41. B(C 35,C 10) 1.3849 -0.019725 0.0002 1.3851 |
|
42. B(C 35,C 6) 1.4065 0.003715 -0.0044 1.4021 |
|
43. B(C 36,C 34) 1.3896 -0.009636 0.0002 1.3898 |
|
44. B(C 37,C 36) 1.4405 0.016758 -0.0001 1.4405 |
|
45. B(C 37,C 11) 1.3826 -0.022210 0.0007 1.3832 |
|
46. B(C 38,C 37) 1.4576 0.012367 -0.0003 1.4573 |
|
47. B(C 38,C 14) 1.3936 -0.007086 -0.0000 1.3936 |
|
48. B(C 39,C 38) 1.4105 -0.005703 -0.0000 1.4105 |
|
49. B(C 39,C 17) 1.3960 -0.004728 -0.0000 1.3960 |
|
50. B(C 40,C 39) 1.4488 0.010718 -0.0000 1.4488 |
|
51. B(C 40,C 20) 1.4064 -0.005469 -0.0001 1.4063 |
|
52. B(C 41,C 40) 1.4063 0.001654 -0.0000 1.4063 |
|
53. B(C 41,C 36) 1.4364 0.006683 -0.0001 1.4363 |
|
54. B(C 42,C 41) 1.4156 0.001941 0.0004 1.4160 |
|
55. B(C 42,C 30) 1.4188 0.002447 0.0004 1.4192 |
|
56. B(C 42,C 22) 1.4242 0.000179 0.0000 1.4243 |
|
57. B(H 43,C 0) 1.0810 -0.000355 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0787 -0.000628 -0.0000 1.0786 |
|
59. B(H 45,C 2) 1.1055 0.000414 0.0004 1.1059 |
|
60. B(H 46,C 3) 1.0906 -0.002525 0.0001 1.0907 |
|
61. B(H 47,C 3) 1.0952 0.001295 0.0001 1.0953 |
|
62. B(H 48,C 4) 1.0984 0.008220 -0.0010 1.0973 |
|
63. B(H 49,C 4) 1.0922 -0.002737 0.0007 1.0928 |
|
64. B(H 50,C 7) 1.0909 -0.002847 -0.0001 1.0909 |
|
65. B(H 51,C 7) 1.0971 0.006438 -0.0003 1.0968 |
|
66. B(H 52,C 8) 1.0903 -0.003241 0.0002 1.0904 |
|
67. B(H 53,C 8) 1.0953 0.001570 -0.0000 1.0953 |
|
68. B(H 54,C 9) 1.0987 -0.000995 0.0001 1.0988 |
|
69. B(H 55,C 9) 1.0873 -0.001643 0.0001 1.0875 |
|
70. B(H 56,C 12) 1.0958 -0.000157 -0.0001 1.0957 |
|
71. B(H 57,C 12) 1.0885 -0.001985 0.0003 1.0888 |
|
72. B(H 58,C 13) 1.0970 0.000508 0.0001 1.0970 |
|
73. B(H 59,C 13) 1.0925 -0.000609 -0.0000 1.0924 |
|
74. B(H 60,C 15) 1.0802 -0.000513 0.0000 1.0803 |
|
75. B(H 61,C 16) 1.0808 -0.000258 0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0944 -0.000202 0.0000 1.0944 |
|
77. B(H 63,C 18) 1.0942 0.000078 -0.0000 1.0941 |
|
78. B(H 64,C 19) 1.0935 -0.000162 0.0001 1.0936 |
|
79. B(H 65,C 19) 1.0946 0.000237 -0.0002 1.0945 |
|
80. B(H 66,C 21) 1.0809 -0.000577 -0.0000 1.0809 |
|
81. B(H 67,C 23) 1.0798 -0.000485 -0.0000 1.0797 |
|
82. B(H 68,C 25) 1.0805 -0.000044 -0.0001 1.0805 |
|
83. B(H 69,C 26) 1.0814 -0.000084 -0.0000 1.0814 |
|
84. B(H 70,C 33) 1.1040 0.002523 -0.0001 1.1038 |
|
85. A(C 1,C 0,C 27) 120.41 0.000374 -0.00 120.41 |
|
86. A(C 27,C 0,H 43) 117.97 0.000069 -0.02 117.95 |
|
87. A(C 1,C 0,H 43) 121.41 -0.000674 0.04 121.45 |
|
88. A(C 0,C 1,C 2) 118.82 0.001451 0.01 118.83 |
|
89. A(C 0,C 1,H 44) 122.54 -0.000717 0.04 122.58 |
|
90. A(C 2,C 1,H 44) 118.58 -0.000850 -0.01 118.57 |
|
91. A(C 33,C 2,H 45) 103.69 0.002002 -0.50 103.19 |
|
92. A(C 3,C 2,C 33) 112.82 -0.000279 0.33 113.15 |
|
93. A(C 1,C 2,H 45) 108.72 0.000251 0.17 108.90 |
|
94. A(C 1,C 2,C 33) 107.14 -0.003132 0.29 107.43 |
|
95. A(C 1,C 2,C 3) 116.39 0.005855 -0.26 116.13 |
|
96. A(C 3,C 2,H 45) 107.28 -0.005014 -0.08 107.20 |
|
97. A(C 2,C 3,C 4) 108.53 0.003737 0.13 108.65 |
|
98. A(C 4,C 3,H 46) 112.83 -0.004455 0.24 113.06 |
|
99. A(C 2,C 3,H 47) 110.21 -0.000786 0.21 110.43 |
|
100. A(C 4,C 3,H 47) 107.30 0.001117 -0.24 107.06 |
|
101. A(C 2,C 3,H 46) 109.54 -0.000789 -0.30 109.25 |
|
102. A(H 46,C 3,H 47) 108.40 0.001197 -0.03 108.37 |
|
103. A(C 3,C 4,H 48) 111.44 -0.000797 0.43 111.87 |
|
104. A(C 3,C 4,H 49) 110.73 0.001574 -0.18 110.55 |
|
105. A(C 5,C 4,H 48) 116.04 0.013312 0.49 116.53 |
|
106. A(C 3,C 4,C 5) 103.25 -0.008732 -0.13 103.12 |
|
107. A(H 48,C 4,H 49) 110.87 0.001000 0.07 110.94 |
|
108. A(C 5,C 4,H 49) 104.06 -0.007218 -0.82 103.23 |
|
109. A(C 4,C 5,C 6) 121.26 -0.002348 -0.77 120.49 |
|
110. A(C 4,C 5,C 32) 120.16 -0.002724 1.26 121.42 |
|
111. A(C 6,C 5,C 32) 112.86 0.003707 0.22 113.08 |
|
112. A(C 7,C 6,C 35) 116.21 -0.001868 0.51 116.71 |
|
113. A(C 5,C 6,C 35) 117.70 0.008458 0.44 118.14 |
|
114. A(C 5,C 6,C 7) 124.35 -0.006998 -0.32 124.03 |
|
115. A(C 6,C 7,H 51) 117.10 0.011812 0.01 117.11 |
|
116. A(C 8,C 7,H 50) 108.50 0.001068 0.11 108.62 |
|
117. A(C 6,C 7,H 50) 109.77 -0.001433 -0.05 109.72 |
|
118. A(C 6,C 7,C 8) 98.92 -0.014282 0.12 99.04 |
|
119. A(H 50,C 7,H 51) 108.93 -0.002198 -0.01 108.92 |
|
120. A(C 8,C 7,H 51) 113.07 0.003909 -0.17 112.91 |
|
121. A(C 7,C 8,C 9) 112.21 0.006648 0.09 112.30 |
|
122. A(C 9,C 8,H 52) 108.91 -0.001093 -0.09 108.81 |
|
123. A(C 7,C 8,H 52) 110.76 -0.006461 0.00 110.76 |
|
124. A(C 9,C 8,H 53) 109.68 -0.001273 0.01 109.69 |
|
125. A(H 52,C 8,H 53) 107.89 0.001624 -0.06 107.83 |
|
126. A(C 7,C 8,H 53) 107.30 0.000436 0.04 107.34 |
|
127. A(C 8,C 9,H 55) 110.55 0.004479 -0.12 110.43 |
|
128. A(C 10,C 9,H 55) 114.88 -0.000117 -0.25 114.64 |
|
129. A(C 8,C 9,C 10) 112.69 -0.001428 0.11 112.80 |
|
130. A(C 10,C 9,H 54) 104.22 0.001375 0.29 104.51 |
|
131. A(C 8,C 9,H 54) 105.91 -0.005894 0.09 106.01 |
|
132. A(H 54,C 9,H 55) 107.87 0.000862 -0.09 107.78 |
|
133. A(C 11,C 10,C 35) 119.15 0.000186 0.02 119.17 |
|
134. A(C 9,C 10,C 35) 116.28 -0.010544 0.05 116.33 |
|
135. A(C 9,C 10,C 11) 124.11 0.010308 0.14 124.25 |
|
136. A(C 10,C 11,C 37) 119.51 -0.006738 -0.13 119.38 |
|
137. A(C 12,C 11,C 37) 120.79 -0.001560 0.04 120.83 |
|
138. A(C 10,C 11,C 12) 118.12 0.007920 -0.23 117.89 |
|
139. A(H 56,C 12,H 57) 107.72 0.001243 -0.01 107.71 |
|
140. A(C 13,C 12,H 57) 107.99 -0.002266 -0.06 107.93 |
|
141. A(C 11,C 12,C 13) 116.13 0.001558 0.02 116.15 |
|
142. A(C 11,C 12,H 57) 110.55 0.001311 -0.04 110.51 |
|
143. A(C 13,C 12,H 56) 108.57 -0.001023 0.07 108.65 |
|
144. A(C 11,C 12,H 56) 105.56 -0.000771 0.02 105.58 |
|
145. A(C 12,C 13,C 14) 115.51 -0.000756 0.05 115.56 |
|
146. A(H 58,C 13,H 59) 106.40 -0.000100 -0.00 106.40 |
|
147. A(C 12,C 13,H 59) 108.45 -0.000077 0.01 108.45 |
|
148. A(C 14,C 13,H 59) 109.17 0.000676 0.09 109.27 |
|
149. A(C 14,C 13,H 58) 106.75 -0.000290 -0.10 106.64 |
|
150. A(C 12,C 13,H 58) 110.18 0.000597 -0.04 110.14 |
|
151. A(C 13,C 14,C 15) 117.48 0.000080 0.02 117.49 |
|
152. A(C 15,C 14,C 38) 119.95 0.001292 -0.01 119.94 |
|
153. A(C 13,C 14,C 38) 122.54 -0.001359 -0.01 122.52 |
|
154. A(C 14,C 15,C 16) 120.57 -0.001497 -0.01 120.56 |
|
155. A(C 16,C 15,H 60) 120.12 0.000603 0.02 120.14 |
|
156. A(C 14,C 15,H 60) 119.30 0.000893 -0.01 119.29 |
|
157. A(C 15,C 16,H 61) 120.14 0.000799 0.01 120.15 |
|
158. A(C 17,C 16,H 61) 119.21 0.000357 -0.02 119.19 |
|
159. A(C 15,C 16,C 17) 120.64 -0.001160 0.01 120.65 |
|
160. A(C 18,C 17,C 39) 123.65 0.001413 0.02 123.67 |
|
161. A(C 16,C 17,C 39) 119.55 0.000860 -0.00 119.54 |
|
162. A(C 16,C 17,C 18) 116.80 -0.002274 -0.01 116.78 |
|
163. A(C 19,C 18,H 62) 109.61 0.000185 0.07 109.68 |
|
164. A(C 19,C 18,H 63) 109.39 -0.000351 -0.07 109.32 |
|
165. A(H 62,C 18,H 63) 106.27 0.000057 0.00 106.27 |
|
166. A(C 17,C 18,H 63) 107.60 -0.000154 -0.04 107.55 |
|
167. A(C 17,C 18,H 62) 107.36 0.000080 0.04 107.39 |
|
168. A(C 17,C 18,C 19) 116.15 0.000178 0.00 116.15 |
|
169. A(C 20,C 19,H 65) 107.45 0.000212 0.07 107.52 |
|
170. A(C 20,C 19,H 64) 107.68 -0.000007 -0.09 107.59 |
|
171. A(C 18,C 19,C 20) 115.99 -0.000148 0.02 116.02 |
|
172. A(C 18,C 19,H 64) 109.38 -0.000309 -0.03 109.34 |
|
173. A(H 64,C 19,H 65) 106.19 -0.000126 -0.01 106.18 |
|
174. A(C 18,C 19,H 65) 109.69 0.000377 0.03 109.72 |
|
175. A(C 19,C 20,C 21) 116.79 -0.004718 -0.06 116.73 |
|
176. A(C 21,C 20,C 40) 119.97 0.002442 -0.04 119.93 |
|
177. A(C 19,C 20,C 40) 123.24 0.002279 0.10 123.34 |
|
178. A(C 20,C 21,C 22) 122.14 0.000287 0.01 122.15 |
|
179. A(C 22,C 21,H 66) 118.21 -0.000151 0.00 118.21 |
|
180. A(C 20,C 21,H 66) 119.62 -0.000146 -0.01 119.62 |
|
181. A(C 21,C 22,C 23) 119.93 -0.005628 -0.06 119.87 |
|
182. A(C 23,C 22,C 42) 121.18 0.004929 0.00 121.18 |
|
183. A(C 21,C 22,C 42) 118.81 0.000664 0.06 118.86 |
|
184. A(C 22,C 23,C 24) 120.66 -0.000864 -0.05 120.61 |
|
185. A(C 24,C 23,H 67) 119.82 0.000479 0.01 119.83 |
|
186. A(C 22,C 23,H 67) 119.31 0.000268 0.01 119.32 |
|
187. A(C 23,C 24,C 29) 119.55 0.000071 0.04 119.59 |
|
188. A(C 23,C 24,C 25) 120.89 -0.001897 -0.11 120.79 |
|
189. A(C 25,C 24,C 29) 119.37 0.001740 0.05 119.42 |
|
190. A(C 24,C 25,C 26) 120.60 -0.001021 -0.06 120.54 |
|
191. A(C 26,C 25,H 68) 120.74 0.000261 0.05 120.79 |
|
192. A(C 24,C 25,H 68) 118.52 0.000686 0.02 118.54 |
|
193. A(C 25,C 26,C 27) 120.38 -0.000492 0.01 120.39 |
|
194. A(C 27,C 26,H 69) 119.52 0.001519 -0.01 119.51 |
|
195. A(C 25,C 26,H 69) 120.08 -0.001039 0.00 120.09 |
|
196. A(C 26,C 27,C 28) 119.21 -0.000794 0.07 119.28 |
|
197. A(C 0,C 27,C 28) 118.07 -0.004520 0.11 118.18 |
|
198. A(C 0,C 27,C 26) 122.46 0.005193 -0.12 122.34 |
|
199. A(C 29,C 28,C 33) 122.15 -0.003301 0.02 122.17 |
|
200. A(C 27,C 28,C 33) 116.30 0.001604 0.11 116.41 |
|
201. A(C 27,C 28,C 29) 121.02 0.001322 -0.11 120.91 |
|
202. A(C 28,C 29,C 30) 120.79 -0.001500 -0.00 120.79 |
|
203. A(C 24,C 29,C 30) 120.41 0.002397 -0.01 120.40 |
|
204. A(C 24,C 29,C 28) 118.26 -0.001158 -0.00 118.26 |
|
205. A(C 31,C 30,C 42) 119.84 -0.001983 -0.01 119.82 |
|
206. A(C 29,C 30,C 42) 118.42 -0.003201 -0.05 118.36 |
|
207. A(C 29,C 30,C 31) 121.31 0.005198 0.04 121.35 |
|
208. A(C 32,C 31,C 34) 121.75 0.006590 -0.06 121.69 |
|
209. A(C 30,C 31,C 34) 118.28 0.000139 -0.09 118.19 |
|
210. A(C 30,C 31,C 32) 119.28 -0.006840 0.04 119.32 |
|
211. A(C 31,C 32,C 33) 122.98 0.006621 0.04 123.02 |
|
212. A(C 5,C 32,C 33) 116.96 0.003712 0.05 117.01 |
|
213. A(C 5,C 32,C 31) 110.84 -0.014943 0.22 111.06 |
|
214. A(C 28,C 33,C 32) 112.74 -0.000732 -0.02 112.73 |
|
215. A(C 2,C 33,C 32) 111.02 -0.002701 -0.41 110.61 |
|
216. A(C 2,C 33,C 28) 105.36 -0.002290 0.10 105.46 |
|
217. A(C 32,C 33,H 70) 108.69 -0.000783 0.02 108.72 |
|
218. A(C 28,C 33,H 70) 108.53 0.002634 -0.11 108.42 |
|
219. A(C 2,C 33,H 70) 110.44 0.004127 0.43 110.88 |
|
220. A(C 35,C 34,C 36) 117.58 -0.004095 -0.12 117.47 |
|
221. A(C 31,C 34,C 36) 120.77 -0.003101 0.12 120.89 |
|
222. A(C 31,C 34,C 35) 121.37 0.007299 0.07 121.45 |
|
223. A(C 10,C 35,C 34) 121.52 0.007158 0.21 121.73 |
|
224. A(C 6,C 35,C 34) 110.83 -0.020701 -0.06 110.76 |
|
225. A(C 6,C 35,C 10) 124.18 0.012084 0.04 124.22 |
|
226. A(C 37,C 36,C 41) 120.08 -0.002803 0.02 120.10 |
|
227. A(C 34,C 36,C 41) 119.58 -0.001788 -0.06 119.52 |
|
228. A(C 34,C 36,C 37) 120.27 0.004476 0.01 120.28 |
|
229. A(C 36,C 37,C 38) 118.66 -0.000783 -0.02 118.64 |
|
230. A(C 11,C 37,C 38) 121.21 0.002475 0.06 121.28 |
|
231. A(C 11,C 37,C 36) 119.61 -0.001850 0.03 119.64 |
|
232. A(C 37,C 38,C 39) 120.26 -0.000011 0.02 120.28 |
|
233. A(C 14,C 38,C 39) 119.26 0.000268 0.02 119.28 |
|
234. A(C 14,C 38,C 37) 120.28 -0.000324 -0.01 120.28 |
|
235. A(C 38,C 39,C 40) 120.15 0.001274 0.00 120.15 |
|
236. A(C 17,C 39,C 40) 119.75 -0.001526 0.03 119.78 |
|
237. A(C 17,C 39,C 38) 119.87 0.000221 -0.01 119.87 |
|
238. A(C 39,C 40,C 41) 119.98 0.002595 -0.01 119.96 |
|
239. A(C 20,C 40,C 41) 119.72 -0.000350 0.02 119.73 |
|
240. A(C 20,C 40,C 39) 120.18 -0.002255 0.00 120.19 |
|
241. A(C 40,C 41,C 42) 120.25 -0.003537 0.04 120.29 |
|
242. A(C 36,C 41,C 42) 119.20 0.003748 -0.07 119.13 |
|
243. A(C 36,C 41,C 40) 120.47 -0.000263 0.01 120.48 |
|
244. A(C 30,C 42,C 41) 121.74 0.002975 0.06 121.80 |
|
245. A(C 22,C 42,C 41) 118.97 0.000411 -0.09 118.88 |
|
246. A(C 22,C 42,C 30) 119.28 -0.003395 0.03 119.32 |
|
247. D(C 2,C 1,C 0,C 27) 1.57 0.000681 -0.20 1.36 |
|
248. D(H 44,C 1,C 0,C 27) -175.60 0.003472 -0.96 -176.56 |
|
249. D(H 44,C 1,C 0,H 43) -0.95 0.000513 -0.74 -1.68 |
|
250. D(C 2,C 1,C 0,H 43) 176.22 -0.002278 0.02 176.24 |
|
251. D(C 3,C 2,C 1,H 44) -14.32 0.002814 1.19 -13.13 |
|
252. D(C 33,C 2,C 1,C 0) 41.09 0.004078 -0.04 41.05 |
|
253. D(C 33,C 2,C 1,H 44) -141.63 0.001399 0.68 -140.95 |
|
254. D(H 45,C 2,C 1,H 44) 106.90 0.000494 1.04 107.94 |
|
255. D(H 45,C 2,C 1,C 0) -70.38 0.003173 0.32 -70.06 |
|
256. D(C 3,C 2,C 1,C 0) 168.40 0.005493 0.46 168.86 |
|
257. D(H 46,C 3,C 2,C 33) 172.45 -0.002245 -0.76 171.69 |
|
258. D(C 4,C 3,C 2,C 33) -63.96 -0.005841 -0.57 -64.54 |
|
259. D(C 4,C 3,C 2,C 1) 171.58 -0.006177 -1.07 170.52 |
|
260. D(H 47,C 3,C 2,C 33) 53.27 -0.002746 -0.67 52.60 |
|
261. D(H 46,C 3,C 2,C 1) 48.00 -0.002581 -1.25 46.75 |
|
262. D(H 47,C 3,C 2,H 45) 166.84 -0.003463 -1.15 165.68 |
|
263. D(C 4,C 3,C 2,H 45) 49.60 -0.006559 -1.06 48.55 |
|
264. D(H 47,C 3,C 2,C 1) -71.18 -0.003081 -1.16 -72.34 |
|
265. D(H 46,C 3,C 2,H 45) -73.98 -0.002963 -1.24 -75.22 |
|
266. D(H 48,C 4,C 3,C 2) -61.64 -0.002153 -1.84 -63.48 |
|
267. D(C 5,C 4,C 3,C 2) 63.60 0.007909 -1.09 62.51 |
|
268. D(H 48,C 4,C 3,H 47) 179.28 -0.003871 -2.03 177.25 |
|
269. D(H 49,C 4,C 3,C 2) 174.46 -0.004018 -2.14 172.32 |
|
270. D(H 49,C 4,C 3,H 46) -63.95 -0.005306 -2.27 -66.22 |
|
271. D(H 49,C 4,C 3,H 47) 55.37 -0.005736 -2.33 53.05 |
|
272. D(C 5,C 4,C 3,H 46) -174.81 0.006621 -1.22 -176.03 |
|
273. D(C 5,C 4,C 3,H 47) -55.48 0.006190 -1.28 -56.76 |
|
274. D(H 48,C 4,C 3,H 46) 59.95 -0.003441 -1.97 57.98 |
|
275. D(C 6,C 5,C 4,H 48) -84.78 -0.002065 0.74 -84.04 |
|
276. D(C 6,C 5,C 4,H 49) 37.30 0.001917 0.50 37.79 |
|
277. D(C 6,C 5,C 4,C 3) 153.01 -0.002527 0.01 153.02 |
|
278. D(C 32,C 5,C 4,H 48) 66.65 -0.004234 2.39 69.04 |
|
279. D(C 32,C 5,C 4,H 49) -171.27 -0.000253 2.15 -169.12 |
|
280. D(C 32,C 5,C 4,C 3) -55.56 -0.004696 1.66 -53.90 |
|
281. D(C 35,C 6,C 5,C 4) 92.63 -0.023812 2.58 95.21 |
|
282. D(C 35,C 6,C 5,C 32) -60.71 -0.020232 0.72 -59.98 |
|
283. D(C 7,C 6,C 5,C 4) -103.02 -0.025722 5.35 -97.67 |
|
284. D(C 7,C 6,C 5,C 32) 103.64 -0.022142 3.49 107.14 |
|
285. D(H 51,C 7,C 6,C 35) 62.96 -0.001919 0.72 63.68 |
|
286. D(H 50,C 7,C 6,C 5) 23.23 0.003586 -2.07 21.15 |
|
287. D(C 8,C 7,C 6,C 35) -58.77 -0.002666 0.84 -57.93 |
|
288. D(C 8,C 7,C 6,C 5) 136.67 -0.002263 -1.91 134.76 |
|
289. D(H 51,C 7,C 6,C 5) -101.60 -0.001517 -2.03 -103.63 |
|
290. D(H 50,C 7,C 6,C 35) -172.21 0.003184 0.68 -171.54 |
|
291. D(H 53,C 8,C 7,H 51) -176.60 -0.003067 -0.53 -177.13 |
|
292. D(H 53,C 8,C 7,H 50) 62.45 -0.003557 -0.50 61.96 |
|
293. D(H 52,C 8,C 7,H 51) 65.88 -0.001730 -0.49 65.39 |
|
294. D(H 52,C 8,C 7,C 6) -169.50 0.005283 -0.48 -169.99 |
|
295. D(H 52,C 8,C 7,H 50) -55.07 -0.002220 -0.45 -55.52 |
|
296. D(C 9,C 8,C 7,H 51) -56.06 -0.000349 -0.44 -56.50 |
|
297. D(H 53,C 8,C 7,C 6) -51.98 0.003946 -0.53 -52.51 |
|
298. D(C 9,C 8,C 7,H 50) -177.01 -0.000839 -0.40 -177.41 |
|
299. D(C 9,C 8,C 7,C 6) 68.56 0.006663 -0.43 68.12 |
|
300. D(H 55,C 9,C 8,H 53) -56.87 -0.002540 1.09 -55.78 |
|
301. D(H 55,C 9,C 8,C 7) -176.02 -0.006474 0.97 -175.05 |
|
302. D(H 55,C 9,C 8,H 52) 60.99 -0.001951 0.97 61.96 |
|
303. D(H 54,C 9,C 8,H 52) -55.60 -0.001927 1.08 -54.52 |
|
304. D(H 54,C 9,C 8,H 53) -173.46 -0.002516 1.20 -172.26 |
|
305. D(C 10,C 9,C 8,H 53) 73.21 -0.000042 0.74 73.96 |
|
306. D(H 54,C 9,C 8,C 7) 67.39 -0.006449 1.08 68.47 |
|
307. D(C 10,C 9,C 8,H 52) -168.93 0.000547 0.63 -168.30 |
|
308. D(C 10,C 9,C 8,C 7) -45.94 -0.003975 0.63 -45.31 |
|
309. D(C 11,C 10,C 9,C 8) 179.64 -0.008066 -0.06 179.57 |
|
310. D(C 11,C 10,C 9,H 54) 65.27 -0.001230 -0.39 64.88 |
|
311. D(C 35,C 10,C 9,H 55) 135.30 -0.002575 -1.76 133.54 |
|
312. D(C 35,C 10,C 9,C 8) 7.46 -0.007514 -1.48 5.98 |
|
313. D(C 11,C 10,C 9,H 55) -52.53 -0.003127 -0.34 -52.87 |
|
314. D(C 35,C 10,C 9,H 54) -106.90 -0.000678 -1.80 -108.71 |
|
315. D(C 37,C 11,C 10,C 35) 0.14 0.000270 -1.98 -1.84 |
|
316. D(C 37,C 11,C 10,C 9) -171.83 0.001586 -3.44 -175.27 |
|
317. D(C 12,C 11,C 10,C 35) -165.63 0.002131 -0.93 -166.55 |
|
318. D(C 12,C 11,C 10,C 9) 22.41 0.003448 -2.39 20.02 |
|
319. D(H 57,C 12,C 11,C 37) 145.03 -0.000170 -0.77 144.26 |
|
320. D(H 57,C 12,C 11,C 10) -49.39 -0.002799 -1.83 -51.23 |
|
321. D(H 56,C 12,C 11,C 37) -98.75 0.001514 -0.79 -99.54 |
|
322. D(H 56,C 12,C 11,C 10) 66.83 -0.001115 -1.85 64.98 |
|
323. D(C 13,C 12,C 11,C 37) 21.58 0.000602 -0.67 20.91 |
|
324. D(C 13,C 12,C 11,C 10) -172.85 -0.002028 -1.73 -174.58 |
|
325. D(H 59,C 13,C 12,H 56) -24.45 -0.000373 -0.01 -24.46 |
|
326. D(H 58,C 13,C 12,H 57) -24.00 -0.000832 0.01 -23.99 |
|
327. D(H 58,C 13,C 12,H 56) -140.53 -0.000538 0.01 -140.51 |
|
328. D(H 58,C 13,C 12,C 11) 100.78 0.000201 -0.08 100.70 |
|
329. D(H 59,C 13,C 12,C 11) -143.14 0.000366 -0.10 -143.24 |
|
330. D(C 14,C 13,C 12,H 57) -145.04 -0.000372 0.15 -144.89 |
|
331. D(C 14,C 13,C 12,H 56) 98.43 -0.000079 0.15 98.58 |
|
332. D(H 59,C 13,C 12,H 57) 92.08 -0.000667 -0.01 92.07 |
|
333. D(C 14,C 13,C 12,C 11) -20.26 0.000661 0.05 -20.20 |
|
334. D(C 38,C 14,C 13,H 58) -113.09 -0.001680 0.63 -112.46 |
|
335. D(C 38,C 14,C 13,H 59) 132.29 -0.001744 0.63 132.92 |
|
336. D(C 15,C 14,C 13,H 58) 64.52 -0.001272 0.54 65.05 |
|
337. D(C 15,C 14,C 13,H 59) -50.11 -0.001336 0.54 -49.57 |
|
338. D(C 38,C 14,C 13,C 12) 9.79 -0.001634 0.52 10.31 |
|
339. D(C 15,C 14,C 13,C 12) -172.61 -0.001225 0.43 -172.18 |
|
340. D(H 60,C 15,C 14,C 38) 178.81 0.000139 0.08 178.89 |
|
341. D(H 60,C 15,C 14,C 13) 1.14 -0.000192 0.17 1.31 |
|
342. D(C 16,C 15,C 14,C 38) -2.11 0.000032 0.09 -2.02 |
|
343. D(C 16,C 15,C 14,C 13) -179.78 -0.000299 0.18 -179.60 |
|
344. D(H 61,C 16,C 15,C 14) -178.78 -0.000104 -0.08 -178.86 |
|
345. D(C 17,C 16,C 15,H 60) -178.35 -0.000011 0.04 -178.30 |
|
346. D(C 17,C 16,C 15,C 14) 2.58 0.000094 0.03 2.62 |
|
347. D(H 61,C 16,C 15,H 60) 0.29 -0.000209 -0.07 0.22 |
|
348. D(C 39,C 17,C 16,H 61) -178.32 0.000018 -0.05 -178.37 |
|
349. D(C 39,C 17,C 16,C 15) 0.33 -0.000172 -0.16 0.17 |
|
350. D(C 18,C 17,C 16,H 61) 2.34 0.000062 -0.04 2.30 |
|
351. D(C 18,C 17,C 16,C 15) -179.01 -0.000128 -0.15 -179.16 |
|
352. D(H 63,C 18,C 17,C 39) 131.58 -0.000040 0.49 132.07 |
|
353. D(H 62,C 18,C 17,C 39) -114.40 -0.000010 0.49 -113.92 |
|
354. D(H 62,C 18,C 17,C 16) 64.91 -0.000062 0.48 65.39 |
|
355. D(H 63,C 18,C 17,C 16) -49.11 -0.000092 0.48 -48.63 |
|
356. D(C 19,C 18,C 17,C 39) 8.64 0.000419 0.61 9.25 |
|
357. D(C 19,C 18,C 17,C 16) -172.05 0.000367 0.60 -171.45 |
|
358. D(H 65,C 19,C 18,H 63) 116.14 -0.000060 -1.59 114.55 |
|
359. D(H 65,C 19,C 18,C 17) -121.86 -0.000416 -1.70 -123.56 |
|
360. D(H 64,C 19,C 18,H 63) 0.04 0.000054 -1.58 -1.54 |
|
361. D(H 64,C 19,C 18,H 62) -116.10 0.000081 -1.59 -117.69 |
|
362. D(H 64,C 19,C 18,C 17) 122.04 -0.000302 -1.69 120.35 |
|
363. D(C 20,C 19,C 18,H 63) -121.93 0.000415 -1.46 -123.39 |
|
364. D(H 65,C 19,C 18,H 62) -0.01 -0.000033 -1.60 -1.61 |
|
365. D(C 20,C 19,C 18,H 62) 121.92 0.000442 -1.46 120.45 |
|
366. D(C 20,C 19,C 18,C 17) 0.07 0.000059 -1.57 -1.50 |
|
367. D(C 40,C 20,C 19,H 65) 115.39 0.000254 1.82 117.21 |
|
368. D(C 40,C 20,C 19,H 64) -130.60 0.000209 1.81 -128.79 |
|
369. D(C 40,C 20,C 19,C 18) -7.72 -0.000305 1.71 -6.01 |
|
370. D(C 21,C 20,C 19,H 65) -63.50 0.000075 1.49 -62.01 |
|
371. D(C 21,C 20,C 19,H 64) 50.52 0.000030 1.47 51.99 |
|
372. D(C 21,C 20,C 19,C 18) 173.39 -0.000484 1.37 174.77 |
|
373. D(C 22,C 21,C 20,C 19) 174.80 -0.000765 0.32 175.11 |
|
374. D(H 66,C 21,C 20,C 40) 177.74 -0.000542 -0.12 177.62 |
|
375. D(H 66,C 21,C 20,C 19) -3.34 -0.000368 0.20 -3.13 |
|
376. D(C 22,C 21,C 20,C 40) -4.13 -0.000939 -0.01 -4.14 |
|
377. D(C 42,C 22,C 21,H 66) -179.25 0.000287 0.37 -178.87 |
|
378. D(C 42,C 22,C 21,C 20) 2.60 0.000679 0.26 2.86 |
|
379. D(C 23,C 22,C 21,H 66) 4.06 0.000808 0.38 4.43 |
|
380. D(C 23,C 22,C 21,C 20) -174.10 0.001200 0.27 -173.83 |
|
381. D(H 67,C 23,C 22,C 42) -179.58 0.000721 -0.33 -179.91 |
|
382. D(H 67,C 23,C 22,C 21) -2.96 0.000033 -0.34 -3.30 |
|
383. D(C 24,C 23,C 22,C 42) -4.93 -0.000701 -0.09 -5.01 |
|
384. D(C 24,C 23,C 22,C 21) 171.69 -0.001389 -0.09 171.60 |
|
385. D(C 29,C 24,C 23,H 67) -179.25 -0.000710 0.43 -178.82 |
|
386. D(C 29,C 24,C 23,C 22) 6.13 0.000732 0.19 6.32 |
|
387. D(C 25,C 24,C 23,H 67) 5.75 0.000346 0.50 6.25 |
|
388. D(C 25,C 24,C 23,C 22) -168.88 0.001787 0.26 -168.62 |
|
389. D(H 68,C 25,C 24,C 29) 175.23 -0.000503 -0.18 175.05 |
|
390. D(H 68,C 25,C 24,C 23) -9.75 -0.001639 -0.25 -10.01 |
|
391. D(C 26,C 25,C 24,C 29) -8.88 -0.001647 -0.09 -8.97 |
|
392. D(C 26,C 25,C 24,C 23) 166.14 -0.002783 -0.16 165.98 |
|
393. D(H 69,C 26,C 25,H 68) 2.52 0.000370 0.27 2.79 |
|
394. D(H 69,C 26,C 25,C 24) -173.28 0.001523 0.18 -173.10 |
|
395. D(C 27,C 26,C 25,H 68) -178.75 -0.000236 0.31 -178.44 |
|
396. D(C 27,C 26,C 25,C 24) 5.46 0.000917 0.22 5.67 |
|
397. D(C 28,C 27,C 26,H 69) -176.86 -0.000228 -0.08 -176.94 |
|
398. D(C 28,C 27,C 26,C 25) 4.40 0.000407 -0.12 4.29 |
|
399. D(C 0,C 27,C 26,H 69) 9.17 0.001434 -0.75 8.42 |
|
400. D(C 0,C 27,C 26,C 25) -169.57 0.002069 -0.78 -170.36 |
|
401. D(C 28,C 27,C 0,H 43) 165.44 0.000585 -0.08 165.36 |
|
402. D(C 28,C 27,C 0,C 1) -19.73 -0.002315 0.14 -19.59 |
|
403. D(C 26,C 27,C 0,H 43) -20.52 -0.000854 0.58 -19.94 |
|
404. D(C 26,C 27,C 0,C 1) 154.31 -0.003753 0.80 155.11 |
|
405. D(C 33,C 28,C 27,C 26) 177.20 0.001149 -0.34 176.86 |
|
406. D(C 33,C 28,C 27,C 0) -8.56 0.000137 0.28 -8.28 |
|
407. D(C 29,C 28,C 27,C 26) -11.02 -0.001980 -0.10 -11.12 |
|
408. D(C 29,C 28,C 27,C 0) 163.22 -0.002993 0.53 163.74 |
|
409. D(C 30,C 29,C 28,C 33) 7.15 0.000362 0.57 7.72 |
|
410. D(C 30,C 29,C 28,C 27) -164.14 0.003241 0.30 -163.84 |
|
411. D(C 24,C 29,C 28,C 33) 178.80 -0.001457 0.48 179.27 |
|
412. D(C 24,C 29,C 28,C 27) 7.51 0.001421 0.21 7.72 |
|
413. D(C 30,C 29,C 24,C 25) 174.02 -0.001800 -0.22 173.80 |
|
414. D(C 30,C 29,C 24,C 23) -1.06 -0.000579 -0.12 -1.18 |
|
415. D(C 28,C 29,C 24,C 25) 2.34 0.000348 -0.13 2.21 |
|
416. D(C 28,C 29,C 24,C 23) -172.74 0.001569 -0.03 -172.77 |
|
417. D(C 42,C 30,C 29,C 28) 166.32 -0.002044 -0.13 166.19 |
|
418. D(C 42,C 30,C 29,C 24) -5.15 0.000119 -0.04 -5.19 |
|
419. D(C 31,C 30,C 29,C 28) -6.10 -0.001995 0.13 -5.97 |
|
420. D(C 31,C 30,C 29,C 24) -177.57 0.000168 0.22 -177.35 |
|
421. D(C 34,C 31,C 30,C 42) -3.23 -0.000204 -0.18 -3.41 |
|
422. D(C 34,C 31,C 30,C 29) 169.08 -0.000335 -0.44 168.64 |
|
423. D(C 32,C 31,C 30,C 42) -173.84 -0.000108 0.34 -173.50 |
|
424. D(C 32,C 31,C 30,C 29) -1.53 -0.000238 0.08 -1.46 |
|
425. D(C 33,C 32,C 31,C 34) -162.18 0.004505 -0.42 -162.60 |
|
426. D(C 33,C 32,C 31,C 30) 8.10 0.003719 -0.96 7.14 |
|
427. D(C 5,C 32,C 31,C 34) -16.55 -0.002766 0.15 -16.40 |
|
428. D(C 5,C 32,C 31,C 30) 153.72 -0.003551 -0.39 153.33 |
|
429. D(C 33,C 32,C 5,C 6) -165.00 0.000026 -0.28 -165.28 |
|
430. D(C 33,C 32,C 5,C 4) 41.34 0.003477 -1.49 39.85 |
|
431. D(C 31,C 32,C 5,C 6) 47.10 0.005183 -0.80 46.30 |
|
432. D(C 31,C 32,C 5,C 4) -106.56 0.008634 -2.00 -108.57 |
|
433. D(H 70,C 33,C 32,C 5) 89.17 0.006062 0.99 90.16 |
|
434. D(C 28,C 33,C 32,C 31) -6.76 -0.005001 1.52 -5.25 |
|
435. D(C 28,C 33,C 32,C 5) -150.47 0.008372 0.86 -149.60 |
|
436. D(C 2,C 33,C 32,C 5) -32.51 0.003154 0.70 -31.80 |
|
437. D(H 70,C 33,C 28,C 29) 119.52 0.002153 -1.36 118.17 |
|
438. D(H 70,C 33,C 28,C 27) -68.80 -0.000596 -1.13 -69.93 |
|
439. D(C 32,C 33,C 28,C 29) -0.94 0.001802 -1.30 -2.24 |
|
440. D(C 32,C 33,C 28,C 27) 170.73 -0.000947 -1.08 169.66 |
|
441. D(C 2,C 33,C 28,C 29) -122.18 0.007044 -0.86 -123.03 |
|
442. D(C 2,C 33,C 28,C 27) 49.50 0.004295 -0.63 48.87 |
|
443. D(H 70,C 33,C 2,H 45) 168.26 -0.000515 0.69 168.95 |
|
444. D(H 70,C 33,C 2,C 3) -76.01 -0.005411 0.45 -75.55 |
|
445. D(H 70,C 33,C 2,C 1) 53.37 -0.000414 0.60 53.97 |
|
446. D(C 32,C 33,C 2,H 45) -71.10 -0.000531 0.74 -70.37 |
|
447. D(C 32,C 33,C 2,C 3) 44.63 -0.005428 0.50 45.13 |
|
448. D(C 2,C 33,C 32,C 31) 111.20 -0.010219 1.36 112.56 |
|
449. D(C 32,C 33,C 2,C 1) 174.01 -0.000430 0.65 174.65 |
|
450. D(C 28,C 33,C 2,H 45) 51.25 -0.004395 0.56 51.80 |
|
451. D(C 28,C 33,C 2,C 3) 166.98 -0.009292 0.32 167.30 |
|
452. D(H 70,C 33,C 32,C 31) -127.13 -0.007311 1.65 -125.49 |
|
453. D(C 28,C 33,C 2,C 1) -63.64 -0.004295 0.47 -63.17 |
|
454. D(C 36,C 34,C 31,C 32) 178.57 -0.001421 -0.18 178.39 |
|
455. D(C 36,C 34,C 31,C 30) 8.20 0.000020 0.33 8.54 |
|
456. D(C 35,C 34,C 31,C 32) -7.61 -0.000521 0.50 -7.11 |
|
457. D(C 35,C 34,C 31,C 30) -177.98 0.000920 1.02 -176.96 |
|
458. D(C 10,C 35,C 34,C 31) -161.06 0.001121 -0.92 -161.98 |
|
459. D(C 6,C 35,C 34,C 36) 172.73 0.000011 0.24 172.97 |
|
460. D(C 6,C 35,C 34,C 31) -1.27 -0.000892 -0.44 -1.71 |
|
461. D(C 34,C 35,C 10,C 11) -12.99 -0.003592 1.46 -11.53 |
|
462. D(C 34,C 35,C 10,C 9) 159.59 -0.003219 2.79 162.38 |
|
463. D(C 6,C 35,C 10,C 11) -170.01 0.005546 0.93 -169.08 |
|
464. D(C 6,C 35,C 10,C 9) 2.57 0.005919 2.26 4.83 |
|
465. D(C 34,C 35,C 6,C 7) -132.08 0.008031 -2.54 -134.62 |
|
466. D(C 34,C 35,C 6,C 5) 33.55 0.005294 -0.07 33.47 |
|
467. D(C 10,C 35,C 6,C 7) 27.06 0.004493 -2.00 25.06 |
|
468. D(C 10,C 35,C 34,C 36) 12.95 0.002024 -0.24 12.71 |
|
469. D(C 10,C 35,C 6,C 5) -167.31 0.001756 0.47 -166.85 |
|
470. D(C 41,C 36,C 34,C 35) 176.61 -0.001106 -1.02 175.59 |
|
471. D(C 41,C 36,C 34,C 31) -9.35 0.000448 -0.35 -9.70 |
|
472. D(C 37,C 36,C 34,C 35) -0.37 0.001478 -0.49 -0.86 |
|
473. D(C 37,C 36,C 34,C 31) 173.67 0.003033 0.19 173.86 |
|
474. D(C 38,C 37,C 36,C 34) 176.08 -0.002363 -0.55 175.53 |
|
475. D(C 11,C 37,C 36,C 41) 170.99 -0.000834 0.51 171.50 |
|
476. D(C 11,C 37,C 36,C 34) -12.05 -0.003399 -0.03 -12.07 |
|
477. D(C 38,C 37,C 11,C 12) -10.85 -0.000937 0.72 -10.14 |
|
478. D(C 38,C 37,C 11,C 10) -176.23 -0.000369 1.81 -174.42 |
|
479. D(C 36,C 37,C 11,C 12) 177.49 0.000409 0.19 177.68 |
|
480. D(C 38,C 37,C 36,C 41) -0.88 0.000202 -0.01 -0.90 |
|
481. D(C 36,C 37,C 11,C 10) 12.11 0.000977 1.28 13.39 |
|
482. D(C 39,C 38,C 37,C 36) -4.34 -0.000015 0.07 -4.27 |
|
483. D(C 39,C 38,C 37,C 11) -176.07 0.001409 -0.46 -176.53 |
|
484. D(C 14,C 38,C 37,C 36) 170.66 -0.000892 0.40 171.06 |
|
485. D(C 14,C 38,C 37,C 11) -1.07 0.000532 -0.13 -1.20 |
|
486. D(C 39,C 38,C 14,C 15) -1.22 -0.000283 -0.09 -1.31 |
|
487. D(C 39,C 38,C 14,C 13) 176.32 0.000105 -0.18 176.14 |
|
488. D(C 37,C 38,C 14,C 15) -176.27 0.000598 -0.41 -176.69 |
|
489. D(C 37,C 38,C 14,C 13) 1.27 0.000986 -0.51 0.77 |
|
490. D(C 40,C 39,C 38,C 14) -170.41 0.000751 -0.27 -170.69 |
|
491. D(C 17,C 39,C 38,C 37) 179.15 -0.000613 0.29 179.43 |
|
492. D(C 17,C 39,C 38,C 14) 4.09 0.000284 -0.03 4.06 |
|
493. D(C 40,C 39,C 17,C 18) -9.83 -0.000505 0.39 -9.45 |
|
494. D(C 40,C 39,C 17,C 16) 170.87 -0.000432 0.39 171.26 |
|
495. D(C 38,C 39,C 17,C 18) 175.64 -0.000194 0.15 175.79 |
|
496. D(C 40,C 39,C 38,C 37) 4.64 -0.000146 0.05 4.69 |
|
497. D(C 38,C 39,C 17,C 16) -3.66 -0.000121 0.16 -3.50 |
|
498. D(C 41,C 40,C 20,C 21) 1.91 -0.000020 -0.28 1.63 |
|
499. D(C 41,C 40,C 20,C 19) -176.95 -0.000129 -0.62 -177.57 |
|
500. D(C 39,C 40,C 20,C 21) -174.02 0.000036 -0.41 -174.43 |
|
501. D(C 39,C 40,C 20,C 19) 7.13 -0.000072 -0.76 6.37 |
|
502. D(C 41,C 40,C 39,C 38) 0.37 0.000236 -0.23 0.13 |
|
503. D(C 41,C 40,C 39,C 17) -174.15 0.000607 -0.47 -174.62 |
|
504. D(C 20,C 40,C 39,C 38) 176.28 0.000058 -0.10 176.18 |
|
505. D(C 20,C 40,C 39,C 17) 1.77 0.000429 -0.34 1.43 |
|
506. D(C 42,C 41,C 40,C 39) 177.69 0.000679 0.45 178.14 |
|
507. D(C 42,C 41,C 40,C 20) 1.75 0.000935 0.32 2.07 |
|
508. D(C 36,C 41,C 40,C 39) -5.65 -0.000243 0.30 -5.35 |
|
509. D(C 36,C 41,C 40,C 20) 178.42 0.000013 0.16 178.58 |
|
510. D(C 42,C 41,C 36,C 37) -177.41 -0.001477 -0.32 -177.73 |
|
511. D(C 42,C 41,C 36,C 34) 5.60 0.000879 0.21 5.81 |
|
512. D(C 40,C 41,C 36,C 37) 5.89 -0.000326 -0.17 5.72 |
|
513. D(C 40,C 41,C 36,C 34) -171.10 0.002031 0.36 -170.74 |
|
514. D(C 30,C 42,C 41,C 36) -0.70 -0.000778 -0.06 -0.77 |
|
515. D(C 22,C 42,C 41,C 40) -3.21 -0.001062 -0.06 -3.27 |
|
516. D(C 22,C 42,C 41,C 36) -179.92 -0.000023 0.09 -179.83 |
|
517. D(C 41,C 42,C 30,C 31) -0.34 0.000990 0.06 -0.28 |
|
518. D(C 41,C 42,C 30,C 29) -172.87 0.000475 0.31 -172.56 |
|
519. D(C 22,C 42,C 30,C 31) 178.88 0.000262 -0.10 178.78 |
|
520. D(C 22,C 42,C 30,C 29) 6.35 -0.000253 0.15 6.50 |
|
521. D(C 41,C 42,C 22,C 23) 177.76 -0.000567 -0.24 177.52 |
|
522. D(C 41,C 42,C 22,C 21) 1.10 0.000324 -0.22 0.89 |
|
523. D(C 30,C 42,C 22,C 23) -1.48 0.000119 -0.09 -1.56 |
|
524. D(C 30,C 42,C 41,C 40) 176.00 -0.001817 -0.22 175.79 |
|
525. D(C 30,C 42,C 22,C 21) -178.13 0.001011 -0.07 -178.20 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 29 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.933534 -2.343550 4.530563 |
|
C 5.854785 -1.445240 3.556799 |
|
C 7.119053 -0.843135 3.025997 |
|
C 6.989133 -0.030079 1.752003 |
|
C 8.306025 0.688714 1.497713 |
|
C 9.286083 -0.447082 1.309273 |
|
C 10.499588 -0.261800 0.487527 |
|
C 10.612148 -0.676339 -0.924967 |
|
C 11.273890 0.582222 -1.492976 |
|
C 12.706050 0.765376 -0.982776 |
|
C 12.828547 0.540505 0.491952 |
|
C 14.044905 0.638010 1.217219 |
|
C 15.178800 1.416066 0.595203 |
|
C 16.507259 1.387607 1.348784 |
|
C 16.420886 1.014765 2.797235 |
|
C 17.573746 1.136687 3.560100 |
|
C 17.567776 0.803903 4.894851 |
|
C 16.425837 0.289979 5.490155 |
|
C 16.509929 -0.025038 6.955488 |
|
C 15.319120 -0.775447 7.552757 |
|
C 14.190333 -1.077608 6.608559 |
|
C 13.169722 -1.841568 7.095909 |
|
C 12.013909 -2.108277 6.347224 |
|
C 10.949342 -2.782421 6.933334 |
|
C 9.738608 -2.902352 6.269956 |
|
C 8.589845 -3.368817 6.942078 |
|
C 7.357245 -3.221121 6.387605 |
|
C 7.220060 -2.710430 5.087951 |
|
C 8.369489 -2.439108 4.333568 |
|
C 9.625737 -2.447697 4.920841 |
|
C 10.749489 -1.846264 4.260579 |
|
C 10.645049 -1.341853 2.951937 |
|
C 9.421512 -1.456424 2.264240 |
|
C 8.147290 -1.961600 2.920052 |
|
C 11.754545 -0.513975 2.430897 |
|
C 11.692035 0.084542 1.138945 |
|
C 12.942887 -0.386120 3.139805 |
|
C 14.061694 0.313202 2.561781 |
|
C 15.255748 0.511987 3.373252 |
|
C 15.273406 0.106156 4.724036 |
|
C 14.141442 -0.602343 5.285921 |
|
C 13.023366 -0.888965 4.482795 |
|
C 11.929884 -1.615252 5.013709 |
|
H 5.046396 -2.760585 4.986235 |
|
H 4.913323 -1.106559 3.153823 |
|
H 7.549410 -0.176821 3.796590 |
|
H 6.141730 0.650302 1.844366 |
|
H 6.811366 -0.688245 0.894734 |
|
H 8.538015 1.409561 2.291866 |
|
H 8.295770 1.175470 0.519306 |
|
H 9.616712 -0.773559 -1.360496 |
|
H 11.182467 -1.589566 -1.133936 |
|
H 11.289760 0.552506 -2.582902 |
|
H 10.661629 1.438333 -1.189806 |
|
H 13.294875 -0.044758 -1.434757 |
|
H 13.116423 1.709433 -1.333379 |
|
H 14.829131 2.453047 0.540358 |
|
H 15.363057 1.074407 -0.422090 |
|
H 17.192107 0.670255 0.879907 |
|
H 16.978221 2.368974 1.256683 |
|
H 18.475865 1.510739 3.098338 |
|
H 18.464574 0.918928 5.486952 |
|
H 16.652780 0.921514 7.485839 |
|
H 17.422311 -0.607185 7.116165 |
|
H 15.662666 -1.725318 7.972012 |
|
H 14.904919 -0.204645 8.389694 |
|
H 13.230431 -2.236331 8.100336 |
|
H 11.044666 -3.142204 7.946856 |
|
H 8.704493 -3.784692 7.932699 |
|
H 6.473283 -3.478689 6.954780 |
|
H 7.752577 -2.803636 2.325358 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.212754 -4.428668 8.561523 |
|
1 C 6.0000 0 12.011 11.063940 -2.731109 6.721375 |
|
2 C 6.0000 0 12.011 13.453060 -1.593294 5.718305 |
|
3 C 6.0000 0 12.011 13.207547 -0.056841 3.310806 |
|
4 C 6.0000 0 12.011 15.696113 1.301480 2.830267 |
|
5 C 6.0000 0 12.011 17.548153 -0.844862 2.474167 |
|
6 C 6.0000 0 12.011 19.841346 -0.494730 0.921292 |
|
7 C 6.0000 0 12.011 20.054053 -1.278095 -1.747935 |
|
8 C 6.0000 0 12.011 21.304564 1.100239 -2.821316 |
|
9 C 6.0000 0 12.011 24.010954 1.446352 -1.857178 |
|
10 C 6.0000 0 12.011 24.242440 1.021406 0.929655 |
|
11 C 6.0000 0 12.011 26.541024 1.205664 2.300211 |
|
12 C 6.0000 0 12.011 28.683774 2.675977 1.124771 |
|
13 C 6.0000 0 12.011 31.194199 2.622198 2.548832 |
|
14 C 6.0000 0 12.011 31.030978 1.917627 5.286008 |
|
15 C 6.0000 0 12.011 33.209567 2.148026 6.727613 |
|
16 C 6.0000 0 12.011 33.198286 1.519156 9.249927 |
|
17 C 6.0000 0 12.011 31.040334 0.547980 10.374890 |
|
18 C 6.0000 0 12.011 31.199244 -0.047315 13.143968 |
|
19 C 6.0000 0 12.011 28.948942 -1.465382 14.272642 |
|
20 C 6.0000 0 12.011 26.815844 -2.036385 12.488368 |
|
21 C 6.0000 0 12.011 24.887168 -3.480060 13.409325 |
|
22 C 6.0000 0 12.011 22.702998 -3.984065 11.994515 |
|
23 C 6.0000 0 12.011 20.691258 -5.258014 13.102102 |
|
24 C 6.0000 0 12.011 18.403302 -5.484650 11.848500 |
|
25 C 6.0000 0 12.011 16.232454 -6.366141 13.118626 |
|
26 C 6.0000 0 12.011 13.903179 -6.087036 12.070823 |
|
27 C 6.0000 0 12.011 13.643937 -5.121971 9.614834 |
|
28 C 6.0000 0 12.011 15.816043 -4.609247 8.189256 |
|
29 C 6.0000 0 12.011 18.190006 -4.625476 9.299041 |
|
30 C 6.0000 0 12.011 20.313591 -3.488934 8.051328 |
|
31 C 6.0000 0 12.011 20.116228 -2.535734 5.578353 |
|
32 C 6.0000 0 12.011 17.804078 -2.752243 4.278793 |
|
33 C 6.0000 0 12.011 15.396148 -3.706888 5.518099 |
|
34 C 6.0000 0 12.011 22.212870 -0.971272 4.593729 |
|
35 C 6.0000 0 12.011 22.094744 0.159761 2.152294 |
|
36 C 6.0000 0 12.011 24.458512 -0.729662 5.933371 |
|
37 C 6.0000 0 12.011 26.572751 0.591866 4.841065 |
|
38 C 6.0000 0 12.011 28.829186 0.967515 6.374523 |
|
39 C 6.0000 0 12.011 28.862555 0.200607 8.927135 |
|
40 C 6.0000 0 12.011 26.723452 -1.138263 9.988943 |
|
41 C 6.0000 0 12.011 24.610595 -1.679900 8.471254 |
|
42 C 6.0000 0 12.011 22.544214 -3.052383 9.474537 |
|
43 H 1.0000 0 1.008 9.536306 -5.216750 9.422619 |
|
44 H 1.0000 0 1.008 9.284835 -2.091094 5.959861 |
|
45 H 1.0000 0 1.008 14.266318 -0.334143 7.174515 |
|
46 H 1.0000 0 1.008 11.606188 1.228892 3.485347 |
|
47 H 1.0000 0 1.008 12.871617 -1.300594 1.690801 |
|
48 H 1.0000 0 1.008 16.134511 2.663683 4.330998 |
|
49 H 1.0000 0 1.008 15.676734 2.221317 0.981345 |
|
50 H 1.0000 0 1.008 18.172952 -1.461815 -2.570966 |
|
51 H 1.0000 0 1.008 21.131799 -3.003845 -2.142829 |
|
52 H 1.0000 0 1.008 21.334554 1.044085 -4.880978 |
|
53 H 1.0000 0 1.008 20.147558 2.718055 -2.248407 |
|
54 H 1.0000 0 1.008 25.123673 -0.084580 -2.711297 |
|
55 H 1.0000 0 1.008 24.786447 3.230361 -2.519720 |
|
56 H 1.0000 0 1.008 28.022997 4.635588 1.021129 |
|
57 H 1.0000 0 1.008 29.031971 2.030334 -0.797634 |
|
58 H 1.0000 0 1.008 32.488375 1.266599 1.662783 |
|
59 H 1.0000 0 1.008 32.084187 4.476713 2.374787 |
|
60 H 1.0000 0 1.008 34.914325 2.854883 5.855010 |
|
61 H 1.0000 0 1.008 34.892988 1.736522 10.368836 |
|
62 H 1.0000 0 1.008 31.469193 1.741408 14.146186 |
|
63 H 1.0000 0 1.008 32.923396 -1.147414 13.447602 |
|
64 H 1.0000 0 1.008 29.598149 -3.260379 15.064919 |
|
65 H 1.0000 0 1.008 28.166216 -0.386723 15.854223 |
|
66 H 1.0000 0 1.008 25.001892 -4.226052 15.307416 |
|
67 H 1.0000 0 1.008 20.871394 -5.937905 15.017381 |
|
68 H 1.0000 0 1.008 16.449108 -7.152031 14.990628 |
|
69 H 1.0000 0 1.008 12.232732 -6.573770 13.142629 |
|
70 H 1.0000 0 1.008 14.650248 -5.298105 4.394290 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:32.958 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.59509740423237 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3447788 -0.108345E+03 0.117E-01 0.57 0.0 T |
|
2 -108.3446719 0.106927E-03 0.751E-02 0.56 1.0 T |
|
3 -108.3415362 0.313573E-02 0.196E-01 0.58 1.0 T |
|
4 -108.3447647 -0.322850E-02 0.148E-02 0.56 1.0 T |
|
5 -108.3447907 -0.260942E-04 0.447E-03 0.56 2.7 T |
|
6 -108.3447926 -0.185622E-05 0.147E-03 0.56 8.1 T |
|
7 -108.3447927 -0.734641E-07 0.848E-04 0.56 14.0 T |
|
8 -108.3447927 -0.238329E-07 0.327E-04 0.56 36.3 T |
|
|
|
*** convergence criteria satisfied after 8 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6525461 -17.7567 |
|
... ... ... ... |
|
94 2.0000 -0.3817405 -10.3877 |
|
95 2.0000 -0.3793050 -10.3214 |
|
96 2.0000 -0.3725271 -10.1370 |
|
97 2.0000 -0.3656253 -9.9492 |
|
98 2.0000 -0.3609465 -9.8219 |
|
99 2.0000 -0.3387171 -9.2170 |
|
100 2.0000 -0.3131008 -8.5199 (HOMO) |
|
101 0.0000 -0.2923607 -7.9555 (LUMO) |
|
102 -0.2635997 -7.1729 |
|
103 -0.2428066 -6.6071 |
|
104 -0.2309222 -6.2837 |
|
105 -0.2270372 -6.1780 |
|
... ... ... |
|
200 0.7610955 20.7105 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0207401 Eh 0.5644 eV |
|
Fermi-level -0.3027307 Eh -8.2377 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.153 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.409%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.135%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.237%) |
|
integral evaluation ... 0 min, 0.023 sec ( 14.872%) |
|
iterations ... 0 min, 0.053 sec ( 34.850%) |
|
molecular gradient ... 0 min, 0.074 sec ( 47.933%) |
|
printout ... 0 min, 0.001 sec ( 0.553%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.429041028347 Eh :: |
|
:: gradient norm 0.150032458377 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.564366877879 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.344792702370 Eh :: |
|
:: -> isotropic ES 0.006042267380 Eh :: |
|
:: -> anisotropic ES 0.012105304395 Eh :: |
|
:: -> anisotropic XC 0.047940501136 Eh :: |
|
:: -> dispersion -0.113509467632 Eh :: |
|
:: repulsion energy 1.915481921940 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.429041028347 Eh | |
|
| GRADIENT NORM 0.150032458377 Eh/α | |
|
| HOMO-LUMO GAP 0.564366877879 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:33.143 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.184 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.183 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.154 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.153 sec |
|
* ratio c/w: 0.994 speedup |
|
|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.429041028350 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.429041028 Eh |
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Current gradient norm .... 0.150032458 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.024956322 |
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Lowest eigenvalues of augmented Hessian: |
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-1.188432790 -0.022528557 -0.000012849 0.007934121 0.009680723 |
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Warning: RFO finds a terribly low value for the scaling factor |
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Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 3.611611317 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0519639414 RMS(Int)= 0.0130909477 |
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Iter 1: RMS(Cart)= 0.0011293311 RMS(Int)= 0.0004082233 |
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Iter 2: RMS(Cart)= 0.0000470649 RMS(Int)= 0.0000178284 |
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Iter 3: RMS(Cart)= 0.0000024747 RMS(Int)= 0.0000010940 |
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Iter 4: RMS(Cart)= 0.0000001239 RMS(Int)= 0.0000000595 |
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Iter 5: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000035 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0061698832 0.0000050000 NO |
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RMS gradient 0.0049749614 0.0001000000 NO |
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MAX gradient 0.0372793898 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0901081617 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0037 Max(Angles) 1.07 |
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Max(Dihed) 5.16 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3272 -0.006014 -0.0001 1.3271 |
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2. B(C 2,C 1) 1.4975 -0.000730 -0.0003 1.4972 |
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3. B(C 3,C 2) 1.5169 -0.004951 0.0003 1.5172 |
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4. B(C 4,C 3) 1.5217 -0.001423 -0.0000 1.5216 |
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5. B(C 5,C 4) 1.5120 0.002838 0.0008 1.5128 |
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6. B(C 6,C 5) 1.4772 0.013313 -0.0037 1.4735 |
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7. B(C 7,C 6) 1.4764 -0.012829 0.0011 1.4774 |
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8. B(C 8,C 7) 1.5312 -0.006644 0.0002 1.5314 |
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9. B(C 9,C 8) 1.5313 0.001686 0.0013 1.5326 |
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10. B(C 10,C 9) 1.4968 -0.008134 -0.0000 1.4968 |
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11. B(C 11,C 10) 1.4195 0.030080 -0.0012 1.4184 |
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12. B(C 12,C 11) 1.5093 0.004412 -0.0000 1.5093 |
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13. B(C 13,C 12) 1.5276 -0.000504 0.0001 1.5276 |
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14. B(C 14,C 13) 1.4982 -0.002234 -0.0000 1.4981 |
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15. B(C 15,C 14) 1.3878 0.005066 -0.0001 1.3877 |
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16. B(C 16,C 15) 1.3756 -0.008686 0.0002 1.3758 |
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17. B(C 17,C 16) 1.3866 0.003549 0.0000 1.3866 |
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18. B(C 18,C 17) 1.5012 -0.001285 -0.0000 1.5012 |
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19. B(C 19,C 18) 1.5290 -0.001845 -0.0000 1.5290 |
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20. B(C 20,C 19) 1.5023 -0.001488 0.0002 1.5025 |
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21. B(C 21,C 20) 1.3648 -0.002437 -0.0001 1.3647 |
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22. B(C 22,C 21) 1.4027 -0.009894 0.0004 1.4031 |
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23. B(C 23,C 22) 1.3897 -0.000438 -0.0003 1.3894 |
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24. B(C 24,C 23) 1.3858 -0.008576 0.0000 1.3858 |
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25. B(C 25,C 24) 1.4103 -0.002734 0.0001 1.4104 |
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26. B(C 26,C 25) 1.3596 -0.004443 -0.0002 1.3594 |
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27. B(C 27,C 26) 1.4031 -0.001289 0.0002 1.4033 |
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28. B(C 27,C 0) 1.4493 -0.003218 -0.0001 1.4492 |
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29. B(C 28,C 27) 1.4014 0.002380 -0.0003 1.4011 |
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30. B(C 29,C 28) 1.3868 -0.011713 0.0011 1.3878 |
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31. B(C 29,C 24) 1.4281 0.000320 -0.0000 1.4281 |
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32. B(C 30,C 29) 1.4354 0.005413 -0.0003 1.4352 |
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33. B(C 31,C 30) 1.4064 -0.008541 0.0006 1.4070 |
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34. B(C 32,C 31) 1.4082 -0.019282 0.0005 1.4088 |
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35. B(C 32,C 5) 1.3961 -0.003286 -0.0023 1.3938 |
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36. B(C 33,C 32) 1.5195 0.001081 0.0006 1.5202 |
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37. B(C 33,C 28) 1.5084 -0.004006 0.0008 1.5093 |
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38. B(C 33,C 2) 1.5230 -0.006597 -0.0005 1.5225 |
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39. B(C 34,C 31) 1.4791 0.037279 -0.0012 1.4779 |
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40. B(C 35,C 34) 1.4252 -0.010275 0.0000 1.4253 |
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41. B(C 35,C 10) 1.3850 -0.019487 0.0003 1.3852 |
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42. B(C 35,C 6) 1.4022 0.002645 -0.0033 1.3989 |
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43. B(C 36,C 34) 1.3896 -0.009735 0.0004 1.3901 |
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44. B(C 37,C 36) 1.4404 0.016743 -0.0006 1.4399 |
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45. B(C 37,C 11) 1.3833 -0.022042 0.0010 1.3843 |
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46. B(C 38,C 37) 1.4573 0.012433 -0.0006 1.4568 |
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47. B(C 38,C 14) 1.3936 -0.007082 0.0001 1.3937 |
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48. B(C 39,C 38) 1.4105 -0.005650 0.0000 1.4106 |
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49. B(C 39,C 17) 1.3960 -0.004705 0.0000 1.3961 |
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50. B(C 40,C 39) 1.4488 0.010639 -0.0001 1.4487 |
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51. B(C 40,C 20) 1.4063 -0.005602 0.0002 1.4065 |
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52. B(C 41,C 40) 1.4062 0.001747 -0.0002 1.4059 |
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53. B(C 41,C 36) 1.4363 0.006688 -0.0002 1.4361 |
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54. B(C 42,C 41) 1.4160 0.001857 0.0005 1.4165 |
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55. B(C 42,C 30) 1.4191 0.002637 0.0001 1.4192 |
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56. B(C 42,C 22) 1.4242 0.000194 0.0000 1.4242 |
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57. B(H 43,C 0) 1.0810 -0.000336 -0.0000 1.0810 |
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58. B(H 44,C 1) 1.0786 -0.000629 -0.0000 1.0786 |
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59. B(H 45,C 2) 1.1059 0.000463 0.0003 1.1062 |
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60. B(H 46,C 3) 1.0907 -0.002485 0.0001 1.0907 |
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61. B(H 47,C 3) 1.0953 0.001317 0.0000 1.0953 |
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62. B(H 48,C 4) 1.0973 0.008022 -0.0010 1.0963 |
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63. B(H 49,C 4) 1.0928 -0.002660 0.0006 1.0935 |
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64. B(H 50,C 7) 1.0909 -0.002800 -0.0000 1.0908 |
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65. B(H 51,C 7) 1.0968 0.006306 -0.0004 1.0964 |
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66. B(H 52,C 8) 1.0904 -0.003167 0.0002 1.0906 |
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67. B(H 53,C 8) 1.0953 0.001554 -0.0001 1.0952 |
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68. B(H 54,C 9) 1.0988 -0.000927 0.0000 1.0988 |
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69. B(H 55,C 9) 1.0875 -0.001665 0.0002 1.0877 |
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70. B(H 56,C 12) 1.0957 -0.000165 -0.0000 1.0957 |
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71. B(H 57,C 12) 1.0888 -0.001955 0.0003 1.0891 |
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72. B(H 58,C 13) 1.0970 0.000497 0.0001 1.0971 |
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73. B(H 59,C 13) 1.0924 -0.000593 -0.0000 1.0924 |
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74. B(H 60,C 15) 1.0803 -0.000502 0.0000 1.0803 |
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75. B(H 61,C 16) 1.0808 -0.000252 0.0000 1.0808 |
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76. B(H 62,C 18) 1.0944 -0.000212 0.0000 1.0944 |
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77. B(H 63,C 18) 1.0941 0.000086 -0.0000 1.0941 |
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78. B(H 64,C 19) 1.0936 -0.000175 0.0002 1.0938 |
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79. B(H 65,C 19) 1.0945 0.000243 -0.0002 1.0943 |
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80. B(H 66,C 21) 1.0809 -0.000573 0.0000 1.0809 |
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81. B(H 67,C 23) 1.0797 -0.000490 -0.0000 1.0797 |
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82. B(H 68,C 25) 1.0805 -0.000053 -0.0001 1.0804 |
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83. B(H 69,C 26) 1.0814 -0.000075 -0.0000 1.0814 |
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84. B(H 70,C 33) 1.1038 0.002461 -0.0001 1.1037 |
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85. A(C 1,C 0,C 27) 120.41 0.000326 -0.01 120.40 |
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86. A(C 27,C 0,H 43) 117.95 0.000078 -0.01 117.94 |
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87. A(C 1,C 0,H 43) 121.45 -0.000627 0.04 121.49 |
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88. A(C 0,C 1,C 2) 118.82 0.001381 0.01 118.83 |
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89. A(C 0,C 1,H 44) 122.58 -0.000599 0.02 122.60 |
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90. A(C 2,C 1,H 44) 118.57 -0.000863 -0.01 118.56 |
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91. A(C 33,C 2,H 45) 103.19 0.001836 -0.42 102.78 |
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92. A(C 3,C 2,C 33) 113.14 -0.000327 0.28 113.42 |
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93. A(C 1,C 2,H 45) 108.89 0.000336 0.15 109.05 |
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94. A(C 1,C 2,C 33) 107.42 -0.002968 0.27 107.69 |
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95. A(C 1,C 2,C 3) 116.16 0.005698 -0.25 115.92 |
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96. A(C 3,C 2,H 45) 107.19 -0.004932 -0.07 107.12 |
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97. A(C 2,C 3,C 4) 108.63 0.003755 0.10 108.73 |
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98. A(C 4,C 3,H 46) 113.07 -0.004313 0.20 113.27 |
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99. A(C 2,C 3,H 47) 110.44 -0.000816 0.21 110.65 |
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100. A(C 4,C 3,H 47) 107.07 0.000978 -0.19 106.88 |
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101. A(C 2,C 3,H 46) 109.26 -0.000762 -0.28 108.98 |
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102. A(H 46,C 3,H 47) 108.36 0.001162 -0.03 108.34 |
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103. A(C 3,C 4,H 48) 111.86 -0.000497 0.38 112.24 |
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104. A(C 3,C 4,H 49) 110.60 0.001439 -0.17 110.43 |
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105. A(C 5,C 4,H 48) 116.53 0.013370 0.43 116.95 |
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106. A(C 3,C 4,C 5) 103.12 -0.008882 -0.08 103.04 |
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107. A(H 48,C 4,H 49) 110.94 0.001167 0.02 110.95 |
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108. A(C 5,C 4,H 49) 103.24 -0.007611 -0.72 102.52 |
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109. A(C 4,C 5,C 6) 120.50 -0.002954 -0.68 119.82 |
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110. A(C 4,C 5,C 32) 121.38 -0.002013 1.07 122.45 |
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111. A(C 6,C 5,C 32) 113.05 0.003667 0.30 113.34 |
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112. A(C 7,C 6,C 35) 116.68 -0.001520 0.33 117.00 |
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113. A(C 5,C 6,C 35) 118.11 0.008568 0.37 118.48 |
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114. A(C 5,C 6,C 7) 124.03 -0.007312 -0.27 123.76 |
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115. A(C 6,C 7,H 51) 117.11 0.011811 -0.05 117.06 |
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116. A(C 8,C 7,H 50) 108.63 0.000992 0.15 108.79 |
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117. A(C 6,C 7,H 50) 109.72 -0.001302 -0.03 109.69 |
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118. A(C 6,C 7,C 8) 99.04 -0.014469 0.16 99.20 |
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119. A(H 50,C 7,H 51) 108.92 -0.002234 0.00 108.92 |
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120. A(C 8,C 7,H 51) 112.89 0.004091 -0.22 112.67 |
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121. A(C 7,C 8,C 9) 112.27 0.006771 0.07 112.34 |
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122. A(C 9,C 8,H 52) 108.82 -0.001103 -0.09 108.74 |
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123. A(C 7,C 8,H 52) 110.77 -0.006379 0.02 110.79 |
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124. A(C 9,C 8,H 53) 109.70 -0.001332 0.00 109.70 |
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125. A(H 52,C 8,H 53) 107.82 0.001587 -0.06 107.77 |
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126. A(C 7,C 8,H 53) 107.35 0.000320 0.05 107.40 |
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127. A(C 8,C 9,H 55) 110.45 0.004342 -0.14 110.30 |
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128. A(C 10,C 9,H 55) 114.66 0.000114 -0.28 114.38 |
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129. A(C 8,C 9,C 10) 112.76 -0.001668 0.11 112.87 |
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130. A(C 10,C 9,H 54) 104.52 0.001394 0.32 104.84 |
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131. A(C 8,C 9,H 54) 106.02 -0.005644 0.14 106.15 |
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132. A(H 54,C 9,H 55) 107.77 0.000803 -0.10 107.67 |
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133. A(C 11,C 10,C 35) 119.15 -0.000116 -0.02 119.13 |
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134. A(C 9,C 10,C 35) 116.27 -0.010673 0.05 116.32 |
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135. A(C 9,C 10,C 11) 124.28 0.010784 0.13 124.41 |
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136. A(C 10,C 11,C 37) 119.40 -0.006530 -0.12 119.27 |
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137. A(C 12,C 11,C 37) 120.83 -0.001635 0.05 120.88 |
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138. A(C 10,C 11,C 12) 117.94 0.007679 -0.19 117.75 |
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139. A(H 56,C 12,H 57) 107.71 0.001289 -0.03 107.68 |
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140. A(C 13,C 12,H 57) 107.93 -0.002336 -0.04 107.89 |
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141. A(C 11,C 12,C 13) 116.13 0.001569 -0.00 116.13 |
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142. A(C 11,C 12,H 57) 110.51 0.001365 -0.06 110.45 |
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143. A(C 13,C 12,H 56) 108.65 -0.000986 0.09 108.74 |
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144. A(C 11,C 12,H 56) 105.59 -0.000841 0.05 105.64 |
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145. A(C 12,C 13,C 14) 115.56 -0.000737 0.02 115.58 |
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146. A(H 58,C 13,H 59) 106.40 -0.000097 0.00 106.40 |
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147. A(C 12,C 13,H 59) 108.46 -0.000086 0.02 108.48 |
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148. A(C 14,C 13,H 59) 109.26 0.000693 0.08 109.35 |
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149. A(C 14,C 13,H 58) 106.65 -0.000302 -0.08 106.57 |
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150. A(C 12,C 13,H 58) 110.14 0.000579 -0.05 110.09 |
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151. A(C 13,C 14,C 15) 117.50 0.000038 0.03 117.53 |
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152. A(C 15,C 14,C 38) 119.94 0.001289 -0.01 119.93 |
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153. A(C 13,C 14,C 38) 122.52 -0.001312 -0.03 122.49 |
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154. A(C 14,C 15,C 16) 120.56 -0.001495 -0.01 120.56 |
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155. A(C 16,C 15,H 60) 120.14 0.000640 0.01 120.15 |
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156. A(C 14,C 15,H 60) 119.29 0.000853 -0.01 119.28 |
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157. A(C 15,C 16,H 61) 120.15 0.000833 -0.00 120.15 |
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158. A(C 17,C 16,H 61) 119.18 0.000320 -0.01 119.17 |
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159. A(C 15,C 16,C 17) 120.65 -0.001159 0.01 120.66 |
|
160. A(C 18,C 17,C 39) 123.66 0.001457 -0.00 123.66 |
|
161. A(C 16,C 17,C 39) 119.54 0.000838 -0.00 119.54 |
|
162. A(C 16,C 17,C 18) 116.79 -0.002296 0.00 116.79 |
|
163. A(C 19,C 18,H 62) 109.68 0.000228 0.07 109.75 |
|
164. A(C 19,C 18,H 63) 109.33 -0.000347 -0.06 109.26 |
|
165. A(H 62,C 18,H 63) 106.27 0.000048 0.00 106.27 |
|
166. A(C 17,C 18,H 63) 107.56 -0.000151 -0.03 107.53 |
|
167. A(C 17,C 18,H 62) 107.39 0.000090 0.03 107.42 |
|
168. A(C 17,C 18,C 19) 116.15 0.000127 -0.00 116.14 |
|
169. A(C 20,C 19,H 65) 107.53 0.000232 0.07 107.60 |
|
170. A(C 20,C 19,H 64) 107.59 -0.000016 -0.09 107.50 |
|
171. A(C 18,C 19,C 20) 116.00 -0.000186 0.03 116.03 |
|
172. A(C 18,C 19,H 64) 109.35 -0.000294 -0.03 109.32 |
|
173. A(H 64,C 19,H 65) 106.18 -0.000142 -0.01 106.18 |
|
174. A(C 18,C 19,H 65) 109.72 0.000406 0.02 109.75 |
|
175. A(C 19,C 20,C 21) 116.75 -0.004738 -0.03 116.71 |
|
176. A(C 21,C 20,C 40) 119.93 0.002391 -0.04 119.90 |
|
177. A(C 19,C 20,C 40) 123.32 0.002349 0.08 123.39 |
|
178. A(C 20,C 21,C 22) 122.14 0.000245 0.01 122.15 |
|
179. A(C 22,C 21,H 66) 118.22 -0.000108 -0.00 118.21 |
|
180. A(C 20,C 21,H 66) 119.62 -0.000146 -0.00 119.62 |
|
181. A(C 21,C 22,C 23) 119.89 -0.005701 -0.03 119.86 |
|
182. A(C 23,C 22,C 42) 121.17 0.004955 -0.02 121.16 |
|
183. A(C 21,C 22,C 42) 118.85 0.000710 0.05 118.90 |
|
184. A(C 22,C 23,C 24) 120.62 -0.000943 -0.02 120.60 |
|
185. A(C 24,C 23,H 67) 119.85 0.000541 0.02 119.87 |
|
186. A(C 22,C 23,H 67) 119.33 0.000291 0.03 119.36 |
|
187. A(C 23,C 24,C 29) 119.59 0.000114 0.03 119.61 |
|
188. A(C 23,C 24,C 25) 120.81 -0.001993 -0.08 120.73 |
|
189. A(C 25,C 24,C 29) 119.41 0.001787 0.04 119.46 |
|
190. A(C 24,C 25,C 26) 120.54 -0.001076 -0.05 120.49 |
|
191. A(C 26,C 25,H 68) 120.79 0.000296 0.04 120.83 |
|
192. A(C 24,C 25,H 68) 118.54 0.000706 0.01 118.56 |
|
193. A(C 25,C 26,C 27) 120.39 -0.000483 0.01 120.40 |
|
194. A(C 27,C 26,H 69) 119.51 0.001528 -0.02 119.49 |
|
195. A(C 25,C 26,H 69) 120.09 -0.001058 0.02 120.10 |
|
196. A(C 26,C 27,C 28) 119.27 -0.000765 0.06 119.33 |
|
197. A(C 0,C 27,C 28) 118.17 -0.004462 0.11 118.28 |
|
198. A(C 0,C 27,C 26) 122.36 0.005121 -0.13 122.23 |
|
199. A(C 29,C 28,C 33) 122.16 -0.003227 -0.02 122.14 |
|
200. A(C 27,C 28,C 33) 116.42 0.001588 0.13 116.55 |
|
201. A(C 27,C 28,C 29) 120.92 0.001264 -0.08 120.84 |
|
202. A(C 28,C 29,C 30) 120.78 -0.001586 0.01 120.79 |
|
203. A(C 24,C 29,C 30) 120.40 0.002463 -0.02 120.38 |
|
204. A(C 24,C 29,C 28) 118.27 -0.001154 -0.00 118.26 |
|
205. A(C 31,C 30,C 42) 119.82 -0.001963 -0.01 119.80 |
|
206. A(C 29,C 30,C 42) 118.38 -0.003392 -0.02 118.36 |
|
207. A(C 29,C 30,C 31) 121.34 0.005355 0.01 121.35 |
|
208. A(C 32,C 31,C 34) 121.68 0.006329 -0.05 121.63 |
|
209. A(C 30,C 31,C 34) 118.22 0.000292 -0.09 118.13 |
|
210. A(C 30,C 31,C 32) 119.32 -0.006781 0.04 119.37 |
|
211. A(C 31,C 32,C 33) 123.02 0.006556 0.04 123.05 |
|
212. A(C 5,C 32,C 33) 117.02 0.003469 0.14 117.15 |
|
213. A(C 5,C 32,C 31) 111.07 -0.014619 0.21 111.28 |
|
214. A(C 28,C 33,C 32) 112.72 -0.000784 0.01 112.72 |
|
215. A(C 2,C 33,C 32) 110.61 -0.002658 -0.41 110.20 |
|
216. A(C 2,C 33,C 28) 105.47 -0.002334 0.11 105.58 |
|
217. A(C 32,C 33,H 70) 108.72 -0.000851 0.04 108.76 |
|
218. A(C 28,C 33,H 70) 108.42 0.002615 -0.10 108.33 |
|
219. A(C 2,C 33,H 70) 110.87 0.004243 0.37 111.24 |
|
220. A(C 35,C 34,C 36) 117.47 -0.004089 -0.10 117.37 |
|
221. A(C 31,C 34,C 36) 120.88 -0.003119 0.11 120.99 |
|
222. A(C 31,C 34,C 35) 121.43 0.007308 0.06 121.49 |
|
223. A(C 10,C 35,C 34) 121.72 0.007250 0.21 121.93 |
|
224. A(C 6,C 35,C 34) 110.77 -0.020755 -0.02 110.75 |
|
225. A(C 6,C 35,C 10) 124.20 0.012133 0.01 124.22 |
|
226. A(C 37,C 36,C 41) 120.11 -0.002857 0.02 120.13 |
|
227. A(C 34,C 36,C 41) 119.52 -0.001765 -0.05 119.47 |
|
228. A(C 34,C 36,C 37) 120.28 0.004482 -0.01 120.27 |
|
229. A(C 36,C 37,C 38) 118.63 -0.000819 0.00 118.63 |
|
230. A(C 11,C 37,C 38) 121.27 0.002537 0.04 121.32 |
|
231. A(C 11,C 37,C 36) 119.64 -0.001871 0.04 119.68 |
|
232. A(C 37,C 38,C 39) 120.28 0.000057 0.01 120.29 |
|
233. A(C 14,C 38,C 39) 119.28 0.000259 0.02 119.31 |
|
234. A(C 14,C 38,C 37) 120.27 -0.000379 0.00 120.27 |
|
235. A(C 38,C 39,C 40) 120.15 0.001251 -0.00 120.15 |
|
236. A(C 17,C 39,C 40) 119.77 -0.001537 0.04 119.81 |
|
237. A(C 17,C 39,C 38) 119.87 0.000253 -0.01 119.85 |
|
238. A(C 39,C 40,C 41) 119.96 0.002537 -0.01 119.95 |
|
239. A(C 20,C 40,C 41) 119.73 -0.000286 0.02 119.75 |
|
240. A(C 20,C 40,C 39) 120.19 -0.002261 0.00 120.19 |
|
241. A(C 40,C 41,C 42) 120.29 -0.003499 0.05 120.34 |
|
242. A(C 36,C 41,C 42) 119.14 0.003606 -0.07 119.07 |
|
243. A(C 36,C 41,C 40) 120.48 -0.000163 0.01 120.49 |
|
244. A(C 30,C 42,C 41) 121.79 0.002916 0.06 121.85 |
|
245. A(C 22,C 42,C 41) 118.89 0.000349 -0.09 118.79 |
|
246. A(C 22,C 42,C 30) 119.32 -0.003276 0.03 119.34 |
|
247. D(C 2,C 1,C 0,C 27) 1.36 0.000707 -0.23 1.13 |
|
248. D(H 44,C 1,C 0,C 27) -176.56 0.003366 -0.89 -177.46 |
|
249. D(H 44,C 1,C 0,H 43) -1.68 0.000397 -0.65 -2.33 |
|
250. D(C 2,C 1,C 0,H 43) 176.24 -0.002262 0.02 176.26 |
|
251. D(C 3,C 2,C 1,H 44) -13.14 0.002994 1.02 -12.12 |
|
252. D(C 33,C 2,C 1,C 0) 41.05 0.004121 -0.05 41.00 |
|
253. D(C 33,C 2,C 1,H 44) -140.95 0.001572 0.59 -140.35 |
|
254. D(H 45,C 2,C 1,H 44) 107.94 0.000741 0.87 108.81 |
|
255. D(H 45,C 2,C 1,C 0) -70.06 0.003289 0.23 -69.83 |
|
256. D(C 3,C 2,C 1,C 0) 168.86 0.005542 0.38 169.24 |
|
257. D(H 46,C 3,C 2,C 33) 171.69 -0.002429 -0.70 171.00 |
|
258. D(C 4,C 3,C 2,C 33) -64.54 -0.005827 -0.57 -65.11 |
|
259. D(C 4,C 3,C 2,C 1) 170.52 -0.006273 -0.99 169.53 |
|
260. D(H 47,C 3,C 2,C 33) 52.60 -0.002888 -0.62 51.98 |
|
261. D(H 46,C 3,C 2,C 1) 46.76 -0.002875 -1.12 45.63 |
|
262. D(H 47,C 3,C 2,H 45) 165.68 -0.003788 -1.02 164.65 |
|
263. D(C 4,C 3,C 2,H 45) 48.54 -0.006727 -0.97 47.57 |
|
264. D(H 47,C 3,C 2,C 1) -72.34 -0.003334 -1.04 -73.39 |
|
265. D(H 46,C 3,C 2,H 45) -75.22 -0.003329 -1.10 -76.33 |
|
266. D(H 48,C 4,C 3,C 2) -63.48 -0.002533 -1.68 -65.16 |
|
267. D(C 5,C 4,C 3,C 2) 62.51 0.007628 -1.00 61.51 |
|
268. D(H 48,C 4,C 3,H 47) 177.25 -0.004143 -1.88 175.38 |
|
269. D(H 49,C 4,C 3,C 2) 172.32 -0.004753 -1.89 170.43 |
|
270. D(H 49,C 4,C 3,H 46) -66.22 -0.005899 -2.04 -68.26 |
|
271. D(H 49,C 4,C 3,H 47) 53.05 -0.006363 -2.09 50.96 |
|
272. D(C 5,C 4,C 3,H 46) -176.03 0.006482 -1.15 -177.18 |
|
273. D(C 5,C 4,C 3,H 47) -56.76 0.006018 -1.19 -57.95 |
|
274. D(H 48,C 4,C 3,H 46) 57.98 -0.003679 -1.83 56.15 |
|
275. D(C 6,C 5,C 4,H 48) -84.03 -0.001835 0.67 -83.36 |
|
276. D(C 6,C 5,C 4,H 49) 37.83 0.001903 0.40 38.22 |
|
277. D(C 6,C 5,C 4,C 3) 153.04 -0.002616 -0.01 153.03 |
|
278. D(C 32,C 5,C 4,H 48) 69.04 -0.004148 2.37 71.41 |
|
279. D(C 32,C 5,C 4,H 49) -169.10 -0.000410 2.10 -167.01 |
|
280. D(C 32,C 5,C 4,C 3) -53.89 -0.004929 1.69 -52.20 |
|
281. D(C 35,C 6,C 5,C 4) 95.18 -0.023735 2.59 97.78 |
|
282. D(C 35,C 6,C 5,C 32) -59.97 -0.020336 0.80 -59.18 |
|
283. D(C 7,C 6,C 5,C 4) -97.69 -0.025219 5.16 -92.53 |
|
284. D(C 7,C 6,C 5,C 32) 107.16 -0.021820 3.36 110.52 |
|
285. D(H 51,C 7,C 6,C 35) 63.68 -0.002097 0.51 64.19 |
|
286. D(H 50,C 7,C 6,C 5) 21.16 0.003312 -2.13 19.04 |
|
287. D(C 8,C 7,C 6,C 35) -57.92 -0.002942 0.69 -57.22 |
|
288. D(C 8,C 7,C 6,C 5) 134.79 -0.002682 -1.88 132.90 |
|
289. D(H 51,C 7,C 6,C 5) -103.62 -0.001836 -2.07 -105.68 |
|
290. D(H 50,C 7,C 6,C 35) -171.54 0.003051 0.45 -171.09 |
|
291. D(H 53,C 8,C 7,H 51) -177.12 -0.003161 -0.42 -177.54 |
|
292. D(H 53,C 8,C 7,H 50) 61.96 -0.003670 -0.39 61.57 |
|
293. D(H 52,C 8,C 7,H 51) 65.39 -0.001753 -0.38 65.01 |
|
294. D(H 52,C 8,C 7,C 6) -169.99 0.005259 -0.45 -170.44 |
|
295. D(H 52,C 8,C 7,H 50) -55.52 -0.002262 -0.36 -55.88 |
|
296. D(C 9,C 8,C 7,H 51) -56.49 -0.000500 -0.34 -56.83 |
|
297. D(H 53,C 8,C 7,C 6) -52.51 0.003851 -0.48 -52.99 |
|
298. D(C 9,C 8,C 7,H 50) -177.41 -0.001009 -0.31 -177.72 |
|
299. D(C 9,C 8,C 7,C 6) 68.12 0.006512 -0.40 67.72 |
|
300. D(H 55,C 9,C 8,H 53) -55.78 -0.002438 1.31 -54.47 |
|
301. D(H 55,C 9,C 8,C 7) -175.04 -0.006280 1.21 -173.84 |
|
302. D(H 55,C 9,C 8,H 52) 61.97 -0.001931 1.20 63.16 |
|
303. D(H 54,C 9,C 8,H 52) -54.52 -0.001921 1.32 -53.20 |
|
304. D(H 54,C 9,C 8,H 53) -172.26 -0.002428 1.43 -170.83 |
|
305. D(C 10,C 9,C 8,H 53) 73.96 0.000041 0.91 74.87 |
|
306. D(H 54,C 9,C 8,C 7) 68.47 -0.006270 1.33 69.80 |
|
307. D(C 10,C 9,C 8,H 52) -168.30 0.000548 0.80 -167.50 |
|
308. D(C 10,C 9,C 8,C 7) -45.31 -0.003800 0.81 -44.50 |
|
309. D(C 11,C 10,C 9,C 8) 179.57 -0.007726 -0.25 179.33 |
|
310. D(C 11,C 10,C 9,H 54) 64.88 -0.001050 -0.65 64.24 |
|
311. D(C 35,C 10,C 9,H 55) 133.54 -0.002831 -1.97 131.58 |
|
312. D(C 35,C 10,C 9,C 8) 6.00 -0.007550 -1.63 4.36 |
|
313. D(C 11,C 10,C 9,H 55) -52.88 -0.003006 -0.58 -53.46 |
|
314. D(C 35,C 10,C 9,H 54) -108.69 -0.000874 -2.03 -110.73 |
|
315. D(C 37,C 11,C 10,C 35) -1.85 -0.000018 -1.81 -3.66 |
|
316. D(C 37,C 11,C 10,C 9) -175.25 0.000764 -3.26 -178.51 |
|
317. D(C 12,C 11,C 10,C 35) -166.59 0.002192 -0.96 -167.55 |
|
318. D(C 12,C 11,C 10,C 9) 20.01 0.002974 -2.41 17.60 |
|
319. D(H 57,C 12,C 11,C 37) 144.26 -0.000161 -0.65 143.61 |
|
320. D(H 57,C 12,C 11,C 10) -51.23 -0.003155 -1.52 -52.75 |
|
321. D(H 56,C 12,C 11,C 37) -99.53 0.001566 -0.69 -100.23 |
|
322. D(H 56,C 12,C 11,C 10) 64.97 -0.001428 -1.56 63.41 |
|
323. D(C 13,C 12,C 11,C 37) 20.91 0.000657 -0.55 20.36 |
|
324. D(C 13,C 12,C 11,C 10) -174.58 -0.002337 -1.42 -176.00 |
|
325. D(H 59,C 13,C 12,H 56) -24.46 -0.000472 -0.18 -24.64 |
|
326. D(H 58,C 13,C 12,H 57) -23.98 -0.000885 -0.18 -24.17 |
|
327. D(H 58,C 13,C 12,H 56) -140.52 -0.000626 -0.17 -140.69 |
|
328. D(H 58,C 13,C 12,C 11) 100.70 0.000168 -0.30 100.40 |
|
329. D(H 59,C 13,C 12,C 11) -143.24 0.000322 -0.31 -143.55 |
|
330. D(C 14,C 13,C 12,H 57) -144.89 -0.000410 -0.06 -144.94 |
|
331. D(C 14,C 13,C 12,H 56) 98.58 -0.000151 -0.05 98.54 |
|
332. D(H 59,C 13,C 12,H 57) 92.08 -0.000731 -0.19 91.88 |
|
333. D(C 14,C 13,C 12,C 11) -20.21 0.000643 -0.17 -20.38 |
|
334. D(C 38,C 14,C 13,H 58) -112.46 -0.001718 0.85 -111.61 |
|
335. D(C 38,C 14,C 13,H 59) 132.92 -0.001786 0.85 133.76 |
|
336. D(C 15,C 14,C 13,H 58) 65.05 -0.001292 0.75 65.80 |
|
337. D(C 15,C 14,C 13,H 59) -49.57 -0.001360 0.75 -48.82 |
|
338. D(C 38,C 14,C 13,C 12) 10.31 -0.001689 0.74 11.05 |
|
339. D(C 15,C 14,C 13,C 12) -172.18 -0.001264 0.64 -171.53 |
|
340. D(H 60,C 15,C 14,C 38) 178.89 0.000144 0.10 178.99 |
|
341. D(H 60,C 15,C 14,C 13) 1.31 -0.000203 0.19 1.51 |
|
342. D(C 16,C 15,C 14,C 38) -2.02 0.000042 0.11 -1.91 |
|
343. D(C 16,C 15,C 14,C 13) -179.60 -0.000306 0.21 -179.39 |
|
344. D(H 61,C 16,C 15,C 14) -178.86 -0.000135 -0.07 -178.92 |
|
345. D(C 17,C 16,C 15,H 60) -178.30 -0.000006 0.05 -178.26 |
|
346. D(C 17,C 16,C 15,C 14) 2.62 0.000096 0.03 2.65 |
|
347. D(H 61,C 16,C 15,H 60) 0.22 -0.000237 -0.05 0.17 |
|
348. D(C 39,C 17,C 16,H 61) -178.37 0.000031 -0.08 -178.44 |
|
349. D(C 39,C 17,C 16,C 15) 0.18 -0.000189 -0.17 0.00 |
|
350. D(C 18,C 17,C 16,H 61) 2.30 0.000049 -0.04 2.26 |
|
351. D(C 18,C 17,C 16,C 15) -179.16 -0.000172 -0.14 -179.30 |
|
352. D(H 63,C 18,C 17,C 39) 132.07 -0.000122 0.60 132.67 |
|
353. D(H 62,C 18,C 17,C 39) -113.91 -0.000096 0.60 -113.31 |
|
354. D(H 62,C 18,C 17,C 16) 65.39 -0.000120 0.57 65.96 |
|
355. D(H 63,C 18,C 17,C 16) -48.63 -0.000147 0.56 -48.06 |
|
356. D(C 19,C 18,C 17,C 39) 9.25 0.000364 0.72 9.96 |
|
357. D(C 19,C 18,C 17,C 16) -171.45 0.000340 0.68 -170.77 |
|
358. D(H 65,C 19,C 18,H 63) 114.55 0.000003 -1.82 112.73 |
|
359. D(H 65,C 19,C 18,C 17) -123.56 -0.000382 -1.92 -125.47 |
|
360. D(H 64,C 19,C 18,H 63) -1.54 0.000113 -1.81 -3.34 |
|
361. D(H 64,C 19,C 18,H 62) -117.69 0.000124 -1.81 -119.50 |
|
362. D(H 64,C 19,C 18,C 17) 120.36 -0.000272 -1.91 118.45 |
|
363. D(C 20,C 19,C 18,H 63) -123.39 0.000501 -1.68 -125.07 |
|
364. D(H 65,C 19,C 18,H 62) -1.60 0.000015 -1.82 -3.43 |
|
365. D(C 20,C 19,C 18,H 62) 120.46 0.000512 -1.69 118.77 |
|
366. D(C 20,C 19,C 18,C 17) -1.50 0.000116 -1.78 -3.28 |
|
367. D(C 40,C 20,C 19,H 65) 117.21 0.000270 2.03 119.24 |
|
368. D(C 40,C 20,C 19,H 64) -128.79 0.000210 2.01 -126.77 |
|
369. D(C 40,C 20,C 19,C 18) -6.00 -0.000316 1.92 -4.08 |
|
370. D(C 21,C 20,C 19,H 65) -62.01 0.000085 1.66 -60.35 |
|
371. D(C 21,C 20,C 19,H 64) 51.99 0.000026 1.65 53.64 |
|
372. D(C 21,C 20,C 19,C 18) 174.77 -0.000501 1.56 176.33 |
|
373. D(C 22,C 21,C 20,C 19) 175.11 -0.000795 0.39 175.50 |
|
374. D(H 66,C 21,C 20,C 40) 177.62 -0.000593 -0.07 177.55 |
|
375. D(H 66,C 21,C 20,C 19) -3.13 -0.000413 0.28 -2.85 |
|
376. D(C 22,C 21,C 20,C 40) -4.14 -0.000975 0.04 -4.10 |
|
377. D(C 42,C 22,C 21,H 66) -178.87 0.000334 0.36 -178.52 |
|
378. D(C 42,C 22,C 21,C 20) 2.87 0.000711 0.24 3.11 |
|
379. D(C 23,C 22,C 21,H 66) 4.44 0.000860 0.37 4.82 |
|
380. D(C 23,C 22,C 21,C 20) -173.82 0.001237 0.26 -173.56 |
|
381. D(H 67,C 23,C 22,C 42) -179.90 0.000628 0.02 -179.88 |
|
382. D(H 67,C 23,C 22,C 21) -3.30 -0.000066 0.01 -3.29 |
|
383. D(C 24,C 23,C 22,C 42) -5.02 -0.000774 -0.06 -5.08 |
|
384. D(C 24,C 23,C 22,C 21) 171.58 -0.001467 -0.07 171.51 |
|
385. D(C 29,C 24,C 23,H 67) -178.82 -0.000631 0.13 -178.69 |
|
386. D(C 29,C 24,C 23,C 22) 6.33 0.000790 0.20 6.53 |
|
387. D(C 25,C 24,C 23,H 67) 6.26 0.000477 0.17 6.43 |
|
388. D(C 25,C 24,C 23,C 22) -168.60 0.001899 0.25 -168.35 |
|
389. D(H 68,C 25,C 24,C 29) 175.05 -0.000572 -0.15 174.90 |
|
390. D(H 68,C 25,C 24,C 23) -10.02 -0.001762 -0.20 -10.21 |
|
391. D(C 26,C 25,C 24,C 29) -8.97 -0.001745 0.01 -8.96 |
|
392. D(C 26,C 25,C 24,C 23) 165.96 -0.002935 -0.04 165.93 |
|
393. D(H 69,C 26,C 25,H 68) 2.79 0.000416 0.26 3.05 |
|
394. D(H 69,C 26,C 25,C 24) -173.10 0.001602 0.10 -173.00 |
|
395. D(C 27,C 26,C 25,H 68) -178.44 -0.000238 0.31 -178.13 |
|
396. D(C 27,C 26,C 25,C 24) 5.67 0.000948 0.15 5.83 |
|
397. D(C 28,C 27,C 26,H 69) -176.94 -0.000229 -0.09 -177.02 |
|
398. D(C 28,C 27,C 26,C 25) 4.29 0.000453 -0.14 4.15 |
|
399. D(C 0,C 27,C 26,H 69) 8.42 0.001371 -0.75 7.67 |
|
400. D(C 0,C 27,C 26,C 25) -170.35 0.002053 -0.80 -171.16 |
|
401. D(C 28,C 27,C 0,H 43) 165.36 0.000596 -0.10 165.26 |
|
402. D(C 28,C 27,C 0,C 1) -19.58 -0.002307 0.15 -19.44 |
|
403. D(C 26,C 27,C 0,H 43) -19.94 -0.000805 0.55 -19.39 |
|
404. D(C 26,C 27,C 0,C 1) 155.11 -0.003709 0.79 155.91 |
|
405. D(C 33,C 28,C 27,C 26) 176.86 0.001150 -0.33 176.53 |
|
406. D(C 33,C 28,C 27,C 0) -8.27 0.000124 0.29 -7.98 |
|
407. D(C 29,C 28,C 27,C 26) -11.13 -0.002054 -0.02 -11.15 |
|
408. D(C 29,C 28,C 27,C 0) 163.74 -0.003081 0.59 164.33 |
|
409. D(C 30,C 29,C 28,C 33) 7.72 0.000369 0.56 8.28 |
|
410. D(C 30,C 29,C 28,C 27) -163.83 0.003344 0.23 -163.60 |
|
411. D(C 24,C 29,C 28,C 33) 179.27 -0.001546 0.51 179.78 |
|
412. D(C 24,C 29,C 28,C 27) 7.72 0.001429 0.18 7.91 |
|
413. D(C 30,C 29,C 24,C 25) 173.81 -0.001843 -0.22 173.58 |
|
414. D(C 30,C 29,C 24,C 23) -1.19 -0.000558 -0.17 -1.36 |
|
415. D(C 28,C 29,C 24,C 25) 2.22 0.000417 -0.17 2.05 |
|
416. D(C 28,C 29,C 24,C 23) -172.78 0.001702 -0.12 -172.89 |
|
417. D(C 42,C 30,C 29,C 28) 166.18 -0.002235 -0.05 166.13 |
|
418. D(C 42,C 30,C 29,C 24) -5.20 0.000035 0.00 -5.20 |
|
419. D(C 31,C 30,C 29,C 28) -5.97 -0.002065 0.23 -5.74 |
|
420. D(C 31,C 30,C 29,C 24) -177.35 0.000205 0.28 -177.07 |
|
421. D(C 34,C 31,C 30,C 42) -3.40 -0.000240 -0.11 -3.52 |
|
422. D(C 34,C 31,C 30,C 29) 168.64 -0.000512 -0.39 168.25 |
|
423. D(C 32,C 31,C 30,C 42) -173.50 0.000122 0.23 -173.27 |
|
424. D(C 32,C 31,C 30,C 29) -1.46 -0.000150 -0.05 -1.51 |
|
425. D(C 33,C 32,C 31,C 34) -162.61 0.004674 -0.54 -163.16 |
|
426. D(C 33,C 32,C 31,C 30) 7.13 0.003620 -0.90 6.23 |
|
427. D(C 5,C 32,C 31,C 34) -16.42 -0.002809 0.18 -16.24 |
|
428. D(C 5,C 32,C 31,C 30) 153.32 -0.003863 -0.18 153.14 |
|
429. D(C 33,C 32,C 5,C 6) -165.27 -0.000137 -0.20 -165.47 |
|
430. D(C 33,C 32,C 5,C 4) 39.82 0.003540 -1.52 38.30 |
|
431. D(C 31,C 32,C 5,C 6) 46.32 0.005200 -0.82 45.49 |
|
432. D(C 31,C 32,C 5,C 4) -108.59 0.008878 -2.14 -110.74 |
|
433. D(H 70,C 33,C 32,C 5) 90.17 0.006232 0.86 91.03 |
|
434. D(C 28,C 33,C 32,C 31) -5.24 -0.004883 1.55 -3.70 |
|
435. D(C 28,C 33,C 32,C 5) -149.59 0.008440 0.76 -148.83 |
|
436. D(C 2,C 33,C 32,C 5) -31.79 0.003203 0.64 -31.15 |
|
437. D(H 70,C 33,C 28,C 29) 118.17 0.002110 -1.37 116.79 |
|
438. D(H 70,C 33,C 28,C 27) -69.93 -0.000742 -1.08 -71.01 |
|
439. D(C 32,C 33,C 28,C 29) -2.24 0.001893 -1.36 -3.60 |
|
440. D(C 32,C 33,C 28,C 27) 169.66 -0.000959 -1.06 168.60 |
|
441. D(C 2,C 33,C 28,C 29) -123.03 0.007121 -0.94 -123.96 |
|
442. D(C 2,C 33,C 28,C 27) 48.87 0.004269 -0.64 48.23 |
|
443. D(H 70,C 33,C 2,H 45) 168.95 -0.000440 0.71 169.66 |
|
444. D(H 70,C 33,C 2,C 3) -75.56 -0.005348 0.50 -75.06 |
|
445. D(H 70,C 33,C 2,C 1) 53.98 -0.000452 0.61 54.60 |
|
446. D(C 32,C 33,C 2,H 45) -70.36 -0.000467 0.72 -69.64 |
|
447. D(C 32,C 33,C 2,C 3) 45.13 -0.005375 0.51 45.64 |
|
448. D(C 2,C 33,C 32,C 31) 112.56 -0.010120 1.42 113.98 |
|
449. D(C 32,C 33,C 2,C 1) 174.67 -0.000479 0.63 175.30 |
|
450. D(C 28,C 33,C 2,H 45) 51.79 -0.004355 0.58 52.37 |
|
451. D(C 28,C 33,C 2,C 3) 167.28 -0.009263 0.37 167.65 |
|
452. D(H 70,C 33,C 32,C 31) -125.48 -0.007091 1.64 -123.84 |
|
453. D(C 28,C 33,C 2,C 1) -63.18 -0.004367 0.48 -62.69 |
|
454. D(C 36,C 34,C 31,C 32) 178.39 -0.001597 -0.12 178.27 |
|
455. D(C 36,C 34,C 31,C 30) 8.54 0.000156 0.21 8.75 |
|
456. D(C 35,C 34,C 31,C 32) -7.11 -0.000564 0.61 -6.50 |
|
457. D(C 35,C 34,C 31,C 30) -176.96 0.001189 0.94 -176.02 |
|
458. D(C 10,C 35,C 34,C 31) -161.97 0.000955 -1.04 -163.02 |
|
459. D(C 6,C 35,C 34,C 36) 172.97 0.000044 0.16 173.13 |
|
460. D(C 6,C 35,C 34,C 31) -1.71 -0.000980 -0.55 -2.26 |
|
461. D(C 34,C 35,C 10,C 11) -11.52 -0.003383 1.48 -10.03 |
|
462. D(C 34,C 35,C 10,C 9) 162.41 -0.002759 2.81 165.21 |
|
463. D(C 6,C 35,C 10,C 11) -169.07 0.005504 0.92 -168.15 |
|
464. D(C 6,C 35,C 10,C 9) 4.86 0.006128 2.24 7.09 |
|
465. D(C 34,C 35,C 6,C 7) -134.61 0.007721 -2.41 -137.02 |
|
466. D(C 34,C 35,C 6,C 5) 33.46 0.005468 -0.04 33.42 |
|
467. D(C 10,C 35,C 6,C 7) 25.06 0.004329 -1.85 23.20 |
|
468. D(C 10,C 35,C 34,C 36) 12.71 0.001978 -0.33 12.38 |
|
469. D(C 10,C 35,C 6,C 5) -166.87 0.002076 0.51 -166.35 |
|
470. D(C 41,C 36,C 34,C 35) 175.59 -0.001300 -0.94 174.65 |
|
471. D(C 41,C 36,C 34,C 31) -9.69 0.000303 -0.23 -9.93 |
|
472. D(C 37,C 36,C 34,C 35) -0.85 0.001416 -0.48 -1.34 |
|
473. D(C 37,C 36,C 34,C 31) 173.86 0.003019 0.22 174.08 |
|
474. D(C 38,C 37,C 36,C 34) 175.53 -0.002538 -0.47 175.06 |
|
475. D(C 11,C 37,C 36,C 41) 171.50 -0.000929 0.61 172.11 |
|
476. D(C 11,C 37,C 36,C 34) -12.07 -0.003620 0.15 -11.92 |
|
477. D(C 38,C 37,C 11,C 12) -10.14 -0.001032 0.75 -9.40 |
|
478. D(C 38,C 37,C 11,C 10) -174.43 -0.000173 1.65 -172.79 |
|
479. D(C 36,C 37,C 11,C 12) 177.67 0.000353 0.11 177.78 |
|
480. D(C 38,C 37,C 36,C 41) -0.89 0.000153 -0.01 -0.90 |
|
481. D(C 36,C 37,C 11,C 10) 13.38 0.001211 1.01 14.39 |
|
482. D(C 39,C 38,C 37,C 36) -4.27 -0.000001 0.07 -4.19 |
|
483. D(C 39,C 38,C 37,C 11) -176.53 0.001454 -0.56 -177.09 |
|
484. D(C 14,C 38,C 37,C 36) 171.06 -0.000886 0.44 171.51 |
|
485. D(C 14,C 38,C 37,C 11) -1.20 0.000568 -0.19 -1.39 |
|
486. D(C 39,C 38,C 14,C 15) -1.31 -0.000290 -0.12 -1.43 |
|
487. D(C 39,C 38,C 14,C 13) 176.14 0.000114 -0.22 175.93 |
|
488. D(C 37,C 38,C 14,C 15) -176.69 0.000596 -0.48 -177.17 |
|
489. D(C 37,C 38,C 14,C 13) 0.77 0.001000 -0.58 0.19 |
|
490. D(C 40,C 39,C 38,C 14) -170.69 0.000773 -0.31 -171.00 |
|
491. D(C 17,C 39,C 38,C 37) 179.44 -0.000631 0.34 179.78 |
|
492. D(C 17,C 39,C 38,C 14) 4.06 0.000275 -0.02 4.04 |
|
493. D(C 40,C 39,C 17,C 18) -9.45 -0.000494 0.42 -9.03 |
|
494. D(C 40,C 39,C 17,C 16) 171.27 -0.000448 0.45 171.72 |
|
495. D(C 38,C 39,C 17,C 18) 175.78 -0.000144 0.13 175.91 |
|
496. D(C 40,C 39,C 38,C 37) 4.68 -0.000133 0.05 4.74 |
|
497. D(C 38,C 39,C 17,C 16) -3.50 -0.000099 0.17 -3.34 |
|
498. D(C 41,C 40,C 20,C 21) 1.62 -0.000010 -0.31 1.31 |
|
499. D(C 41,C 40,C 20,C 19) -177.58 -0.000147 -0.68 -178.26 |
|
500. D(C 39,C 40,C 20,C 21) -174.44 0.000056 -0.46 -174.90 |
|
501. D(C 39,C 40,C 20,C 19) 6.36 -0.000081 -0.83 5.53 |
|
502. D(C 41,C 40,C 39,C 38) 0.13 0.000213 -0.25 -0.12 |
|
503. D(C 41,C 40,C 39,C 17) -174.62 0.000617 -0.54 -175.16 |
|
504. D(C 20,C 40,C 39,C 38) 176.19 0.000035 -0.10 176.08 |
|
505. D(C 20,C 40,C 39,C 17) 1.43 0.000439 -0.39 1.04 |
|
506. D(C 42,C 41,C 40,C 39) 178.14 0.000686 0.45 178.60 |
|
507. D(C 42,C 41,C 40,C 20) 2.07 0.000943 0.30 2.38 |
|
508. D(C 36,C 41,C 40,C 39) -5.35 -0.000261 0.32 -5.03 |
|
509. D(C 36,C 41,C 40,C 20) 178.58 -0.000004 0.17 178.75 |
|
510. D(C 42,C 41,C 36,C 37) -177.74 -0.001448 -0.32 -178.06 |
|
511. D(C 42,C 41,C 36,C 34) 5.81 0.000998 0.14 5.95 |
|
512. D(C 40,C 41,C 36,C 37) 5.71 -0.000268 -0.19 5.52 |
|
513. D(C 40,C 41,C 36,C 34) -170.74 0.002178 0.27 -170.47 |
|
514. D(C 30,C 42,C 41,C 36) -0.77 -0.000794 -0.05 -0.82 |
|
515. D(C 22,C 42,C 41,C 40) -3.28 -0.001084 -0.01 -3.29 |
|
516. D(C 22,C 42,C 41,C 36) -179.83 -0.000023 0.11 -179.72 |
|
517. D(C 41,C 42,C 30,C 31) -0.28 0.000981 0.04 -0.24 |
|
518. D(C 41,C 42,C 30,C 29) -172.55 0.000554 0.31 -172.25 |
|
519. D(C 22,C 42,C 30,C 31) 178.77 0.000241 -0.12 178.65 |
|
520. D(C 22,C 42,C 30,C 29) 6.50 -0.000187 0.15 6.65 |
|
521. D(C 41,C 42,C 22,C 23) 177.51 -0.000577 -0.27 177.25 |
|
522. D(C 41,C 42,C 22,C 21) 0.88 0.000325 -0.25 0.63 |
|
523. D(C 30,C 42,C 22,C 23) -1.56 0.000116 -0.11 -1.68 |
|
524. D(C 30,C 42,C 41,C 40) 175.78 -0.001855 -0.17 175.61 |
|
525. D(C 30,C 42,C 22,C 21) -178.20 0.001018 -0.10 -178.30 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 30 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.933252 -2.328741 4.540282 |
|
C 5.856296 -1.455037 3.544160 |
|
C 7.121240 -0.866557 3.000671 |
|
C 6.986407 -0.079002 1.710707 |
|
C 8.293559 0.654515 1.447840 |
|
C 9.294907 -0.471046 1.310440 |
|
C 10.507677 -0.277950 0.495986 |
|
C 10.601469 -0.632513 -0.935282 |
|
C 11.247176 0.651649 -1.463562 |
|
C 12.684321 0.829633 -0.961499 |
|
C 12.830318 0.534380 0.498565 |
|
C 14.053376 0.608023 1.213325 |
|
C 15.188133 1.381848 0.587779 |
|
C 16.515519 1.357789 1.343578 |
|
C 16.426860 0.998241 2.795270 |
|
C 17.575092 1.137795 3.561957 |
|
C 17.567130 0.813634 4.899023 |
|
C 16.428706 0.290472 5.493082 |
|
C 16.511067 -0.016906 6.960178 |
|
C 15.333413 -0.791103 7.553174 |
|
C 14.198558 -1.085652 6.613577 |
|
C 13.174751 -1.842136 7.105783 |
|
C 12.016937 -2.107992 6.359070 |
|
C 10.947894 -2.768979 6.951560 |
|
C 9.735951 -2.885309 6.289333 |
|
C 8.583245 -3.332353 6.968273 |
|
C 7.351998 -3.178758 6.412479 |
|
C 7.219306 -2.685308 5.105466 |
|
C 8.369989 -2.434700 4.346613 |
|
C 9.626820 -2.445579 4.935073 |
|
C 10.754726 -1.859133 4.269158 |
|
C 10.653069 -1.363702 2.956424 |
|
C 9.428432 -1.473382 2.269480 |
|
C 8.154123 -1.982264 2.923123 |
|
C 11.764726 -0.543058 2.432700 |
|
C 11.699191 0.063752 1.144836 |
|
C 12.954780 -0.415668 3.139375 |
|
C 14.072814 0.281355 2.558511 |
|
C 15.264256 0.488648 3.370742 |
|
C 15.280508 0.091688 4.724249 |
|
C 14.150037 -0.617281 5.288280 |
|
C 13.032957 -0.908456 4.486070 |
|
C 11.935710 -1.627197 5.020903 |
|
H 5.045738 -2.734828 5.004980 |
|
H 4.916127 -1.134173 3.123958 |
|
H 7.554859 -0.183649 3.755146 |
|
H 6.126644 0.587516 1.790045 |
|
H 6.823226 -0.752285 0.862273 |
|
H 8.502598 1.415267 2.209032 |
|
H 8.291226 1.093603 0.446423 |
|
H 9.599944 -0.722214 -1.358155 |
|
H 11.176741 -1.530418 -1.190167 |
|
H 11.253080 0.661905 -2.554112 |
|
H 10.630974 1.491349 -1.124816 |
|
H 13.282415 0.058072 -1.465854 |
|
H 13.072876 1.799168 -1.264918 |
|
H 14.838679 2.418282 0.523011 |
|
H 15.374067 1.031499 -0.426581 |
|
H 17.198306 0.633126 0.882883 |
|
H 16.989857 2.336506 1.241539 |
|
H 18.474992 1.518504 3.101248 |
|
H 18.460432 0.941351 5.493834 |
|
H 16.631874 0.934187 7.487929 |
|
H 17.434161 -0.579887 7.127675 |
|
H 15.690306 -1.746750 7.947867 |
|
H 14.922788 -0.243050 8.406687 |
|
H 13.235040 -2.232939 8.111789 |
|
H 11.040480 -3.119622 7.968507 |
|
H 8.695015 -3.739730 7.962690 |
|
H 6.465513 -3.418872 6.983331 |
|
H 7.774039 -2.839091 2.340404 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.212221 -4.400682 8.579890 |
|
1 C 6.0000 0 12.011 11.066795 -2.749622 6.697491 |
|
2 C 6.0000 0 12.011 13.457192 -1.637556 5.670447 |
|
3 C 6.0000 0 12.011 13.202395 -0.149292 3.232768 |
|
4 C 6.0000 0 12.011 15.672556 1.236853 2.736022 |
|
5 C 6.0000 0 12.011 17.564829 -0.890148 2.476373 |
|
6 C 6.0000 0 12.011 19.856633 -0.525250 0.937277 |
|
7 C 6.0000 0 12.011 20.033873 -1.195276 -1.767427 |
|
8 C 6.0000 0 12.011 21.254083 1.231439 -2.765731 |
|
9 C 6.0000 0 12.011 23.969892 1.567779 -1.816970 |
|
10 C 6.0000 0 12.011 24.245788 1.009832 0.942152 |
|
11 C 6.0000 0 12.011 26.557032 1.148998 2.292852 |
|
12 C 6.0000 0 12.011 28.701412 2.611314 1.110741 |
|
13 C 6.0000 0 12.011 31.209807 2.565849 2.538995 |
|
14 C 6.0000 0 12.011 31.042267 1.886401 5.282294 |
|
15 C 6.0000 0 12.011 33.212110 2.150122 6.731123 |
|
16 C 6.0000 0 12.011 33.197064 1.537546 9.257811 |
|
17 C 6.0000 0 12.011 31.045755 0.548912 10.380420 |
|
18 C 6.0000 0 12.011 31.201394 -0.031947 13.152831 |
|
19 C 6.0000 0 12.011 28.975951 -1.494967 14.273430 |
|
20 C 6.0000 0 12.011 26.831386 -2.051584 12.497850 |
|
21 C 6.0000 0 12.011 24.896671 -3.481132 13.427983 |
|
22 C 6.0000 0 12.011 22.708720 -3.983528 12.016900 |
|
23 C 6.0000 0 12.011 20.688522 -5.232612 13.136545 |
|
24 C 6.0000 0 12.011 18.398281 -5.452445 11.885118 |
|
25 C 6.0000 0 12.011 16.219983 -6.297234 13.168128 |
|
26 C 6.0000 0 12.011 13.893263 -6.006983 12.117829 |
|
27 C 6.0000 0 12.011 13.642511 -5.074497 9.647932 |
|
28 C 6.0000 0 12.011 15.816987 -4.600917 8.213908 |
|
29 C 6.0000 0 12.011 18.192052 -4.621475 9.325936 |
|
30 C 6.0000 0 12.011 20.323487 -3.513252 8.067539 |
|
31 C 6.0000 0 12.011 20.131383 -2.577023 5.586831 |
|
32 C 6.0000 0 12.011 17.817155 -2.784288 4.288696 |
|
33 C 6.0000 0 12.011 15.409059 -3.745936 5.523901 |
|
34 C 6.0000 0 12.011 22.232110 -1.026230 4.597137 |
|
35 C 6.0000 0 12.011 22.108266 0.120473 2.163426 |
|
36 C 6.0000 0 12.011 24.480987 -0.785499 5.932559 |
|
37 C 6.0000 0 12.011 26.593764 0.531684 4.834885 |
|
38 C 6.0000 0 12.011 28.845263 0.923411 6.369780 |
|
39 C 6.0000 0 12.011 28.875976 0.173266 8.927537 |
|
40 C 6.0000 0 12.011 26.739695 -1.166493 9.993401 |
|
41 C 6.0000 0 12.011 24.628719 -1.716734 8.477444 |
|
42 C 6.0000 0 12.011 22.555223 -3.074957 9.488131 |
|
43 H 1.0000 0 1.008 9.535064 -5.168075 9.458042 |
|
44 H 1.0000 0 1.008 9.290133 -2.143276 5.903424 |
|
45 H 1.0000 0 1.008 14.276614 -0.347047 7.096198 |
|
46 H 1.0000 0 1.008 11.577679 1.110244 3.382695 |
|
47 H 1.0000 0 1.008 12.894029 -1.421612 1.629461 |
|
48 H 1.0000 0 1.008 16.067581 2.674467 4.174465 |
|
49 H 1.0000 0 1.008 15.668146 2.066611 0.843617 |
|
50 H 1.0000 0 1.008 18.141265 -1.364786 -2.566541 |
|
51 H 1.0000 0 1.008 21.120979 -2.892071 -2.249089 |
|
52 H 1.0000 0 1.008 21.265239 1.250819 -4.826571 |
|
53 H 1.0000 0 1.008 20.089630 2.818241 -2.125594 |
|
54 H 1.0000 0 1.008 25.100127 0.109741 -2.770062 |
|
55 H 1.0000 0 1.008 24.704155 3.399935 -2.390348 |
|
56 H 1.0000 0 1.008 28.041039 4.569891 0.988348 |
|
57 H 1.0000 0 1.008 29.052776 1.949250 -0.806120 |
|
58 H 1.0000 0 1.008 32.500088 1.196435 1.668407 |
|
59 H 1.0000 0 1.008 32.106176 4.415357 2.346168 |
|
60 H 1.0000 0 1.008 34.912676 2.869557 5.860509 |
|
61 H 1.0000 0 1.008 34.885160 1.778896 10.381841 |
|
62 H 1.0000 0 1.008 31.429686 1.765358 14.150134 |
|
63 H 1.0000 0 1.008 32.945790 -1.095827 13.469353 |
|
64 H 1.0000 0 1.008 29.650382 -3.300880 15.019291 |
|
65 H 1.0000 0 1.008 28.199983 -0.459298 15.886336 |
|
66 H 1.0000 0 1.008 25.010601 -4.219643 15.329060 |
|
67 H 1.0000 0 1.008 20.863483 -5.895231 15.058296 |
|
68 H 1.0000 0 1.008 16.431197 -7.067065 15.047304 |
|
69 H 1.0000 0 1.008 12.218049 -6.460732 13.196583 |
|
70 H 1.0000 0 1.008 14.690805 -5.365105 4.422722 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:33.898 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.39708728506796 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3519136 -0.108352E+03 0.116E-01 0.64 0.0 T |
|
2 -108.3519055 0.819255E-05 0.685E-02 0.63 1.0 T |
|
3 -108.3510602 0.845233E-03 0.102E-01 0.64 1.0 T |
|
4 -108.3518963 -0.836069E-03 0.141E-02 0.63 1.0 T |
|
5 -108.3519189 -0.225752E-04 0.405E-03 0.63 2.9 T |
|
6 -108.3519205 -0.161418E-05 0.111E-03 0.63 10.6 T |
|
7 -108.3519205 -0.256160E-07 0.688E-04 0.63 17.2 T |
|
8 -108.3519205 -0.195450E-07 0.257E-04 0.63 46.2 T |
|
|
|
*** convergence criteria satisfied after 8 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6525876 -17.7578 |
|
... ... ... ... |
|
94 2.0000 -0.3817153 -10.3870 |
|
95 2.0000 -0.3793081 -10.3215 |
|
96 2.0000 -0.3728574 -10.1460 |
|
97 2.0000 -0.3657323 -9.9521 |
|
98 2.0000 -0.3611136 -9.8264 |
|
99 2.0000 -0.3395036 -9.2384 |
|
100 2.0000 -0.3142469 -8.5511 (HOMO) |
|
101 0.0000 -0.2909373 -7.9168 (LUMO) |
|
102 -0.2617888 -7.1236 |
|
103 -0.2427821 -6.6064 |
|
104 -0.2308069 -6.2806 |
|
105 -0.2270815 -6.1792 |
|
... ... ... |
|
200 0.7608777 20.7045 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0233097 Eh 0.6343 eV |
|
Fermi-level -0.3025921 Eh -8.2339 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.177 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.352%) |
|
Dispersion ... 0 min, 0.001 sec ( 0.842%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.200%) |
|
integral evaluation ... 0 min, 0.021 sec ( 11.636%) |
|
iterations ... 0 min, 0.072 sec ( 40.593%) |
|
molecular gradient ... 0 min, 0.081 sec ( 45.716%) |
|
printout ... 0 min, 0.001 sec ( 0.650%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.435330253598 Eh :: |
|
:: gradient norm 0.149337319002 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.634288775435 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.351920526814 Eh :: |
|
:: -> isotropic ES 0.006037269192 Eh :: |
|
:: -> anisotropic ES 0.012122935920 Eh :: |
|
:: -> anisotropic XC 0.047933194591 Eh :: |
|
:: -> dispersion -0.113512521401 Eh :: |
|
:: repulsion energy 1.916349269559 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.435330253598 Eh | |
|
| GRADIENT NORM 0.149337319002 Eh/α | |
|
| HOMO-LUMO GAP 0.634288775435 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:34.118 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.221 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.218 sec |
|
* ratio c/w: 0.988 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.178 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.175 sec |
|
* ratio c/w: 0.987 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.435330253600 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.435330254 Eh |
|
Current gradient norm .... 0.149337319 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.024036103 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.188483959 -0.023694298 0.000015029 0.007951753 0.009601622 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 4.128272083 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0514428670 RMS(Int)= 0.5469937217 |
|
Iter 1: RMS(Cart)= 0.0010572631 RMS(Int)= 0.0003904034 |
|
Iter 2: RMS(Cart)= 0.0000436779 RMS(Int)= 0.0000172972 |
|
Iter 3: RMS(Cart)= 0.0000022724 RMS(Int)= 0.0000010360 |
|
Iter 4: RMS(Cart)= 0.0000001154 RMS(Int)= 0.0000000579 |
|
Iter 5: RMS(Cart)= 0.0000000065 RMS(Int)= 0.0000000033 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0062892253 0.0000050000 NO |
|
RMS gradient 0.0049375143 0.0001000000 NO |
|
MAX gradient 0.0366712857 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0860699565 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0052 Max(Angles) 0.89 |
|
Max(Dihed) 4.93 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3272 -0.005661 0.0000 1.3272 |
|
2. B(C 2,C 1) 1.4973 -0.000681 -0.0002 1.4970 |
|
3. B(C 3,C 2) 1.5174 -0.004960 0.0004 1.5178 |
|
4. B(C 4,C 3) 1.5218 -0.001206 0.0001 1.5219 |
|
5. B(C 5,C 4) 1.5128 0.002736 0.0009 1.5137 |
|
6. B(C 6,C 5) 1.4736 0.013670 -0.0052 1.4684 |
|
7. B(C 7,C 6) 1.4775 -0.012441 0.0012 1.4787 |
|
8. B(C 8,C 7) 1.5314 -0.006405 0.0003 1.5317 |
|
9. B(C 9,C 8) 1.5327 0.001912 0.0012 1.5339 |
|
10. B(C 10,C 9) 1.4968 -0.007782 0.0000 1.4968 |
|
11. B(C 11,C 10) 1.4185 0.029817 -0.0015 1.4171 |
|
12. B(C 12,C 11) 1.5092 0.004348 -0.0002 1.5091 |
|
13. B(C 13,C 12) 1.5277 -0.000450 -0.0000 1.5277 |
|
14. B(C 14,C 13) 1.4982 -0.002173 -0.0000 1.4982 |
|
15. B(C 15,C 14) 1.3877 0.005063 -0.0002 1.3875 |
|
16. B(C 16,C 15) 1.3758 -0.008520 0.0003 1.3761 |
|
17. B(C 17,C 16) 1.3866 0.003570 -0.0000 1.3865 |
|
18. B(C 18,C 17) 1.5012 -0.001260 -0.0000 1.5012 |
|
19. B(C 19,C 18) 1.5290 -0.001778 -0.0000 1.5290 |
|
20. B(C 20,C 19) 1.5025 -0.001417 0.0002 1.5027 |
|
21. B(C 21,C 20) 1.3648 -0.002288 -0.0001 1.3647 |
|
22. B(C 22,C 21) 1.4031 -0.009631 0.0005 1.4036 |
|
23. B(C 23,C 22) 1.3895 -0.000399 -0.0003 1.3893 |
|
24. B(C 24,C 23) 1.3860 -0.008360 0.0002 1.3862 |
|
25. B(C 25,C 24) 1.4105 -0.002616 0.0002 1.4107 |
|
26. B(C 26,C 25) 1.3596 -0.004191 -0.0001 1.3595 |
|
27. B(C 27,C 26) 1.4033 -0.001287 0.0003 1.4036 |
|
28. B(C 27,C 0) 1.4493 -0.003132 0.0000 1.4493 |
|
29. B(C 28,C 27) 1.4010 0.002415 -0.0006 1.4004 |
|
30. B(C 29,C 28) 1.3878 -0.011408 0.0012 1.3891 |
|
31. B(C 29,C 24) 1.4280 0.000288 -0.0001 1.4280 |
|
32. B(C 30,C 29) 1.4351 0.005473 -0.0005 1.4346 |
|
33. B(C 31,C 30) 1.4068 -0.008787 0.0011 1.4079 |
|
34. B(C 32,C 31) 1.4084 -0.018845 0.0001 1.4085 |
|
35. B(C 32,C 5) 1.3937 -0.004387 -0.0015 1.3922 |
|
36. B(C 33,C 32) 1.5199 0.001058 0.0000 1.5199 |
|
37. B(C 33,C 28) 1.5092 -0.003918 0.0006 1.5098 |
|
38. B(C 33,C 2) 1.5224 -0.006558 -0.0003 1.5221 |
|
39. B(C 34,C 31) 1.4777 0.036671 -0.0014 1.4762 |
|
40. B(C 35,C 34) 1.4252 -0.009686 -0.0002 1.4250 |
|
41. B(C 35,C 10) 1.3851 -0.019198 0.0003 1.3854 |
|
42. B(C 35,C 6) 1.3991 0.001794 -0.0023 1.3968 |
|
43. B(C 36,C 34) 1.3899 -0.009755 0.0007 1.3906 |
|
44. B(C 37,C 36) 1.4399 0.016505 -0.0009 1.4390 |
|
45. B(C 37,C 11) 1.3844 -0.021635 0.0011 1.3855 |
|
46. B(C 38,C 37) 1.4568 0.012305 -0.0007 1.4560 |
|
47. B(C 38,C 14) 1.3937 -0.006991 0.0002 1.3940 |
|
48. B(C 39,C 38) 1.4106 -0.005564 0.0000 1.4106 |
|
49. B(C 39,C 17) 1.3961 -0.004635 0.0001 1.3962 |
|
50. B(C 40,C 39) 1.4487 0.010494 -0.0002 1.4485 |
|
51. B(C 40,C 20) 1.4065 -0.005618 0.0004 1.4068 |
|
52. B(C 41,C 40) 1.4058 0.001727 -0.0004 1.4054 |
|
53. B(C 41,C 36) 1.4362 0.006649 -0.0002 1.4359 |
|
54. B(C 42,C 41) 1.4165 0.001838 0.0006 1.4172 |
|
55. B(C 42,C 30) 1.4190 0.002687 -0.0002 1.4188 |
|
56. B(C 42,C 22) 1.4242 0.000205 0.0000 1.4243 |
|
57. B(H 43,C 0) 1.0810 -0.000317 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0786 -0.000617 0.0000 1.0786 |
|
59. B(H 45,C 2) 1.1062 0.000507 0.0002 1.1064 |
|
60. B(H 46,C 3) 1.0907 -0.002417 0.0001 1.0908 |
|
61. B(H 47,C 3) 1.0953 0.001322 -0.0000 1.0953 |
|
62. B(H 48,C 4) 1.0963 0.007764 -0.0010 1.0953 |
|
63. B(H 49,C 4) 1.0935 -0.002562 0.0005 1.0940 |
|
64. B(H 50,C 7) 1.0908 -0.002694 -0.0001 1.0908 |
|
65. B(H 51,C 7) 1.0964 0.006139 -0.0004 1.0960 |
|
66. B(H 52,C 8) 1.0906 -0.003064 0.0002 1.0908 |
|
67. B(H 53,C 8) 1.0952 0.001517 -0.0001 1.0951 |
|
68. B(H 54,C 9) 1.0988 -0.000840 -0.0000 1.0988 |
|
69. B(H 55,C 9) 1.0877 -0.001659 0.0003 1.0879 |
|
70. B(H 56,C 12) 1.0957 -0.000170 -0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0891 -0.001898 0.0003 1.0895 |
|
72. B(H 58,C 13) 1.0971 0.000479 0.0001 1.0971 |
|
73. B(H 59,C 13) 1.0924 -0.000569 -0.0000 1.0924 |
|
74. B(H 60,C 15) 1.0803 -0.000481 0.0000 1.0803 |
|
75. B(H 61,C 16) 1.0808 -0.000240 0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0944 -0.000218 0.0000 1.0944 |
|
77. B(H 63,C 18) 1.0941 0.000094 -0.0000 1.0941 |
|
78. B(H 64,C 19) 1.0938 -0.000186 0.0002 1.0940 |
|
79. B(H 65,C 19) 1.0943 0.000246 -0.0002 1.0941 |
|
80. B(H 66,C 21) 1.0809 -0.000559 0.0000 1.0810 |
|
81. B(H 67,C 23) 1.0797 -0.000493 0.0000 1.0797 |
|
82. B(H 68,C 25) 1.0804 -0.000064 -0.0000 1.0804 |
|
83. B(H 69,C 26) 1.0814 -0.000068 -0.0000 1.0814 |
|
84. B(H 70,C 33) 1.1037 0.002369 -0.0001 1.1036 |
|
85. A(C 1,C 0,C 27) 120.40 0.000249 -0.01 120.39 |
|
86. A(C 27,C 0,H 43) 117.94 0.000101 -0.01 117.92 |
|
87. A(C 1,C 0,H 43) 121.49 -0.000560 0.04 121.53 |
|
88. A(C 0,C 1,C 2) 118.83 0.001308 0.01 118.84 |
|
89. A(C 0,C 1,H 44) 122.60 -0.000494 0.00 122.60 |
|
90. A(C 2,C 1,H 44) 118.56 -0.000866 -0.01 118.55 |
|
91. A(C 33,C 2,H 45) 102.78 0.001678 -0.34 102.44 |
|
92. A(C 3,C 2,C 33) 113.41 -0.000325 0.22 113.63 |
|
93. A(C 1,C 2,H 45) 109.04 0.000437 0.13 109.17 |
|
94. A(C 1,C 2,C 33) 107.68 -0.002836 0.25 107.93 |
|
95. A(C 1,C 2,C 3) 115.95 0.005513 -0.22 115.72 |
|
96. A(C 3,C 2,H 45) 107.11 -0.004854 -0.06 107.05 |
|
97. A(C 2,C 3,C 4) 108.71 0.003749 0.08 108.78 |
|
98. A(C 4,C 3,H 46) 113.27 -0.004154 0.16 113.43 |
|
99. A(C 2,C 3,H 47) 110.65 -0.000825 0.20 110.85 |
|
100. A(C 4,C 3,H 47) 106.88 0.000848 -0.15 106.73 |
|
101. A(C 2,C 3,H 46) 108.99 -0.000750 -0.25 108.73 |
|
102. A(H 46,C 3,H 47) 108.33 0.001123 -0.02 108.31 |
|
103. A(C 3,C 4,H 48) 112.23 -0.000205 0.33 112.56 |
|
104. A(C 3,C 4,H 49) 110.48 0.001336 -0.16 110.33 |
|
105. A(C 5,C 4,H 48) 116.95 0.013392 0.36 117.31 |
|
106. A(C 3,C 4,C 5) 103.04 -0.009046 -0.03 103.01 |
|
107. A(H 48,C 4,H 49) 110.96 0.001285 -0.02 110.93 |
|
108. A(C 5,C 4,H 49) 102.53 -0.007917 -0.62 101.91 |
|
109. A(C 4,C 5,C 6) 119.83 -0.003598 -0.58 119.25 |
|
110. A(C 4,C 5,C 32) 122.41 -0.001410 0.89 123.30 |
|
111. A(C 6,C 5,C 32) 113.31 0.003794 0.34 113.65 |
|
112. A(C 7,C 6,C 35) 116.99 -0.001289 0.16 117.15 |
|
113. A(C 5,C 6,C 35) 118.46 0.008653 0.31 118.78 |
|
114. A(C 5,C 6,C 7) 123.79 -0.007519 -0.22 123.57 |
|
115. A(C 6,C 7,H 51) 117.07 0.011776 -0.10 116.96 |
|
116. A(C 8,C 7,H 50) 108.81 0.000979 0.18 108.98 |
|
117. A(C 6,C 7,H 50) 109.69 -0.001157 -0.01 109.68 |
|
118. A(C 6,C 7,C 8) 99.19 -0.014588 0.20 99.39 |
|
119. A(H 50,C 7,H 51) 108.92 -0.002268 0.01 108.93 |
|
120. A(C 8,C 7,H 51) 112.66 0.004181 -0.25 112.42 |
|
121. A(C 7,C 8,C 9) 112.32 0.006854 0.06 112.38 |
|
122. A(C 9,C 8,H 52) 108.75 -0.001121 -0.08 108.67 |
|
123. A(C 7,C 8,H 52) 110.80 -0.006244 0.02 110.83 |
|
124. A(C 9,C 8,H 53) 109.71 -0.001383 -0.01 109.70 |
|
125. A(H 52,C 8,H 53) 107.76 0.001541 -0.05 107.71 |
|
126. A(C 7,C 8,H 53) 107.40 0.000202 0.05 107.45 |
|
127. A(C 8,C 9,H 55) 110.31 0.004163 -0.15 110.15 |
|
128. A(C 10,C 9,H 55) 114.40 0.000327 -0.29 114.11 |
|
129. A(C 8,C 9,C 10) 112.84 -0.001858 0.10 112.93 |
|
130. A(C 10,C 9,H 54) 104.84 0.001405 0.34 105.18 |
|
131. A(C 8,C 9,H 54) 106.17 -0.005354 0.17 106.34 |
|
132. A(H 54,C 9,H 55) 107.66 0.000730 -0.11 107.55 |
|
133. A(C 11,C 10,C 35) 119.12 -0.000418 -0.05 119.07 |
|
134. A(C 9,C 10,C 35) 116.26 -0.010743 0.03 116.30 |
|
135. A(C 9,C 10,C 11) 124.43 0.011184 0.12 124.55 |
|
136. A(C 10,C 11,C 37) 119.30 -0.006295 -0.11 119.19 |
|
137. A(C 12,C 11,C 37) 120.87 -0.001623 0.04 120.91 |
|
138. A(C 10,C 11,C 12) 117.78 0.007324 -0.16 117.62 |
|
139. A(H 56,C 12,H 57) 107.68 0.001303 -0.05 107.63 |
|
140. A(C 13,C 12,H 57) 107.90 -0.002334 -0.02 107.88 |
|
141. A(C 11,C 12,C 13) 116.11 0.001524 -0.03 116.09 |
|
142. A(C 11,C 12,H 57) 110.45 0.001392 -0.07 110.39 |
|
143. A(C 13,C 12,H 56) 108.74 -0.000934 0.09 108.83 |
|
144. A(C 11,C 12,H 56) 105.65 -0.000885 0.07 105.72 |
|
145. A(C 12,C 13,C 14) 115.58 -0.000715 -0.00 115.57 |
|
146. A(H 58,C 13,H 59) 106.40 -0.000096 0.01 106.41 |
|
147. A(C 12,C 13,H 59) 108.48 -0.000085 0.03 108.51 |
|
148. A(C 14,C 13,H 59) 109.34 0.000696 0.07 109.42 |
|
149. A(C 14,C 13,H 58) 106.57 -0.000309 -0.06 106.51 |
|
150. A(C 12,C 13,H 58) 110.09 0.000556 -0.05 110.04 |
|
151. A(C 13,C 14,C 15) 117.53 -0.000013 0.05 117.58 |
|
152. A(C 15,C 14,C 38) 119.92 0.001262 -0.01 119.91 |
|
153. A(C 13,C 14,C 38) 122.49 -0.001233 -0.04 122.45 |
|
154. A(C 14,C 15,C 16) 120.56 -0.001483 -0.01 120.55 |
|
155. A(C 16,C 15,H 60) 120.15 0.000672 0.01 120.16 |
|
156. A(C 14,C 15,H 60) 119.28 0.000810 -0.00 119.28 |
|
157. A(C 15,C 16,H 61) 120.15 0.000855 -0.01 120.14 |
|
158. A(C 17,C 16,H 61) 119.17 0.000286 -0.01 119.16 |
|
159. A(C 15,C 16,C 17) 120.66 -0.001147 0.01 120.68 |
|
160. A(C 18,C 17,C 39) 123.65 0.001482 -0.02 123.63 |
|
161. A(C 16,C 17,C 39) 119.54 0.000812 0.00 119.54 |
|
162. A(C 16,C 17,C 18) 116.80 -0.002294 0.02 116.82 |
|
163. A(C 19,C 18,H 62) 109.76 0.000271 0.07 109.83 |
|
164. A(C 19,C 18,H 63) 109.26 -0.000336 -0.06 109.20 |
|
165. A(H 62,C 18,H 63) 106.27 0.000036 0.00 106.28 |
|
166. A(C 17,C 18,H 63) 107.53 -0.000148 -0.02 107.51 |
|
167. A(C 17,C 18,H 62) 107.42 0.000090 0.03 107.45 |
|
168. A(C 17,C 18,C 19) 116.13 0.000083 -0.02 116.11 |
|
169. A(C 20,C 19,H 65) 107.61 0.000246 0.08 107.69 |
|
170. A(C 20,C 19,H 64) 107.51 -0.000033 -0.09 107.42 |
|
171. A(C 18,C 19,C 20) 116.01 -0.000213 0.02 116.03 |
|
172. A(C 18,C 19,H 64) 109.33 -0.000273 -0.03 109.30 |
|
173. A(H 64,C 19,H 65) 106.17 -0.000159 -0.00 106.17 |
|
174. A(C 18,C 19,H 65) 109.75 0.000429 0.02 109.77 |
|
175. A(C 19,C 20,C 21) 116.73 -0.004703 -0.02 116.71 |
|
176. A(C 21,C 20,C 40) 119.90 0.002314 -0.03 119.87 |
|
177. A(C 19,C 20,C 40) 123.37 0.002390 0.05 123.42 |
|
178. A(C 20,C 21,C 22) 122.15 0.000204 0.01 122.16 |
|
179. A(C 22,C 21,H 66) 118.22 -0.000071 -0.01 118.21 |
|
180. A(C 20,C 21,H 66) 119.62 -0.000142 -0.00 119.61 |
|
181. A(C 21,C 22,C 23) 119.87 -0.005697 -0.01 119.86 |
|
182. A(C 23,C 22,C 42) 121.15 0.004922 -0.03 121.12 |
|
183. A(C 21,C 22,C 42) 118.89 0.000738 0.04 118.93 |
|
184. A(C 22,C 23,C 24) 120.59 -0.001012 -0.02 120.58 |
|
185. A(C 24,C 23,H 67) 119.85 0.000588 -0.01 119.84 |
|
186. A(C 22,C 23,H 67) 119.35 0.000306 0.00 119.35 |
|
187. A(C 23,C 24,C 29) 119.61 0.000142 0.02 119.63 |
|
188. A(C 23,C 24,C 25) 120.75 -0.002029 -0.05 120.69 |
|
189. A(C 25,C 24,C 29) 119.45 0.001791 0.03 119.48 |
|
190. A(C 24,C 25,C 26) 120.50 -0.001108 -0.03 120.47 |
|
191. A(C 26,C 25,H 68) 120.83 0.000329 0.04 120.87 |
|
192. A(C 24,C 25,H 68) 118.55 0.000708 0.01 118.56 |
|
193. A(C 25,C 26,C 27) 120.40 -0.000474 0.01 120.41 |
|
194. A(C 27,C 26,H 69) 119.49 0.001511 -0.03 119.46 |
|
195. A(C 25,C 26,H 69) 120.10 -0.001050 0.02 120.12 |
|
196. A(C 26,C 27,C 28) 119.32 -0.000738 0.06 119.38 |
|
197. A(C 0,C 27,C 28) 118.27 -0.004372 0.11 118.38 |
|
198. A(C 0,C 27,C 26) 122.25 0.005019 -0.12 122.13 |
|
199. A(C 29,C 28,C 33) 122.13 -0.003190 -0.05 122.08 |
|
200. A(C 27,C 28,C 33) 116.55 0.001605 0.15 116.70 |
|
201. A(C 27,C 28,C 29) 120.85 0.001217 -0.06 120.78 |
|
202. A(C 28,C 29,C 30) 120.78 -0.001663 0.02 120.80 |
|
203. A(C 24,C 29,C 30) 120.39 0.002504 -0.02 120.37 |
|
204. A(C 24,C 29,C 28) 118.28 -0.001131 -0.00 118.27 |
|
205. A(C 31,C 30,C 42) 119.80 -0.001938 -0.01 119.79 |
|
206. A(C 29,C 30,C 42) 118.36 -0.003493 0.00 118.36 |
|
207. A(C 29,C 30,C 31) 121.34 0.005418 -0.02 121.32 |
|
208. A(C 32,C 31,C 34) 121.64 0.006107 -0.04 121.59 |
|
209. A(C 30,C 31,C 34) 118.16 0.000388 -0.08 118.08 |
|
210. A(C 30,C 31,C 32) 119.38 -0.006696 0.05 119.42 |
|
211. A(C 31,C 32,C 33) 123.05 0.006503 0.03 123.08 |
|
212. A(C 5,C 32,C 33) 117.16 0.003395 0.20 117.35 |
|
213. A(C 5,C 32,C 31) 111.28 -0.014403 0.20 111.48 |
|
214. A(C 28,C 33,C 32) 112.71 -0.000753 0.02 112.73 |
|
215. A(C 2,C 33,C 32) 110.20 -0.002694 -0.39 109.81 |
|
216. A(C 2,C 33,C 28) 105.59 -0.002352 0.12 105.71 |
|
217. A(C 32,C 33,H 70) 108.76 -0.000905 0.04 108.80 |
|
218. A(C 28,C 33,H 70) 108.33 0.002564 -0.09 108.24 |
|
219. A(C 2,C 33,H 70) 111.23 0.004349 0.31 111.55 |
|
220. A(C 35,C 34,C 36) 117.37 -0.004094 -0.09 117.28 |
|
221. A(C 31,C 34,C 36) 120.99 -0.003110 0.10 121.09 |
|
222. A(C 31,C 34,C 35) 121.48 0.007298 0.04 121.52 |
|
223. A(C 10,C 35,C 34) 121.92 0.007364 0.20 122.12 |
|
224. A(C 6,C 35,C 34) 110.75 -0.020811 0.01 110.76 |
|
225. A(C 6,C 35,C 10) 124.20 0.012160 -0.02 124.18 |
|
226. A(C 37,C 36,C 41) 120.14 -0.002859 0.02 120.16 |
|
227. A(C 34,C 36,C 41) 119.47 -0.001716 -0.03 119.43 |
|
228. A(C 34,C 36,C 37) 120.27 0.004411 -0.02 120.25 |
|
229. A(C 36,C 37,C 38) 118.62 -0.000830 0.02 118.64 |
|
230. A(C 11,C 37,C 38) 121.31 0.002545 0.02 121.33 |
|
231. A(C 11,C 37,C 36) 119.69 -0.001856 0.05 119.74 |
|
232. A(C 37,C 38,C 39) 120.29 0.000107 -0.00 120.29 |
|
233. A(C 14,C 38,C 39) 119.31 0.000274 0.02 119.33 |
|
234. A(C 14,C 38,C 37) 120.27 -0.000438 0.01 120.28 |
|
235. A(C 38,C 39,C 40) 120.15 0.001213 -0.01 120.14 |
|
236. A(C 17,C 39,C 40) 119.81 -0.001513 0.05 119.85 |
|
237. A(C 17,C 39,C 38) 119.86 0.000267 -0.02 119.84 |
|
238. A(C 39,C 40,C 41) 119.95 0.002474 -0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.75 -0.000217 0.01 119.76 |
|
240. A(C 20,C 40,C 39) 120.19 -0.002267 -0.00 120.19 |
|
241. A(C 40,C 41,C 42) 120.34 -0.003414 0.05 120.39 |
|
242. A(C 36,C 41,C 42) 119.08 0.003458 -0.06 119.02 |
|
243. A(C 36,C 41,C 40) 120.48 -0.000102 0.00 120.48 |
|
244. A(C 30,C 42,C 41) 121.84 0.002864 0.05 121.89 |
|
245. A(C 22,C 42,C 41) 118.81 0.000281 -0.08 118.73 |
|
246. A(C 22,C 42,C 30) 119.34 -0.003157 0.02 119.37 |
|
247. D(C 2,C 1,C 0,C 27) 1.13 0.000725 -0.25 0.88 |
|
248. D(H 44,C 1,C 0,C 27) -177.46 0.003238 -0.82 -178.28 |
|
249. D(H 44,C 1,C 0,H 43) -2.33 0.000282 -0.56 -2.89 |
|
250. D(C 2,C 1,C 0,H 43) 176.26 -0.002231 0.02 176.27 |
|
251. D(C 3,C 2,C 1,H 44) -12.12 0.003148 0.85 -11.27 |
|
252. D(C 33,C 2,C 1,C 0) 41.00 0.004116 -0.04 40.96 |
|
253. D(C 33,C 2,C 1,H 44) -140.35 0.001709 0.51 -139.85 |
|
254. D(H 45,C 2,C 1,H 44) 108.82 0.000949 0.71 109.53 |
|
255. D(H 45,C 2,C 1,C 0) -69.83 0.003356 0.16 -69.67 |
|
256. D(C 3,C 2,C 1,C 0) 169.23 0.005555 0.30 169.53 |
|
257. D(H 46,C 3,C 2,C 33) 170.99 -0.002591 -0.64 170.36 |
|
258. D(C 4,C 3,C 2,C 33) -65.11 -0.005797 -0.55 -65.67 |
|
259. D(C 4,C 3,C 2,C 1) 169.53 -0.006319 -0.91 168.62 |
|
260. D(H 47,C 3,C 2,C 33) 51.97 -0.003005 -0.57 51.40 |
|
261. D(H 46,C 3,C 2,C 1) 45.64 -0.003113 -1.00 44.64 |
|
262. D(H 47,C 3,C 2,H 45) 164.65 -0.004052 -0.91 163.74 |
|
263. D(C 4,C 3,C 2,H 45) 47.56 -0.006844 -0.89 46.68 |
|
264. D(H 47,C 3,C 2,C 1) -73.38 -0.003527 -0.93 -74.32 |
|
265. D(H 46,C 3,C 2,H 45) -76.33 -0.003638 -0.97 -77.30 |
|
266. D(H 48,C 4,C 3,C 2) -65.16 -0.002859 -1.52 -66.67 |
|
267. D(C 5,C 4,C 3,C 2) 61.51 0.007354 -0.90 60.61 |
|
268. D(H 48,C 4,C 3,H 47) 175.38 -0.004380 -1.71 173.67 |
|
269. D(H 49,C 4,C 3,C 2) 170.43 -0.005391 -1.64 168.79 |
|
270. D(H 49,C 4,C 3,H 46) -68.26 -0.006418 -1.80 -70.07 |
|
271. D(H 49,C 4,C 3,H 47) 50.97 -0.006911 -1.84 49.13 |
|
272. D(C 5,C 4,C 3,H 46) -177.19 0.006326 -1.06 -178.25 |
|
273. D(C 5,C 4,C 3,H 47) -57.95 0.005833 -1.10 -59.05 |
|
274. D(H 48,C 4,C 3,H 46) 56.15 -0.003887 -1.68 54.47 |
|
275. D(C 6,C 5,C 4,H 48) -83.35 -0.001648 0.60 -82.75 |
|
276. D(C 6,C 5,C 4,H 49) 38.25 0.001847 0.30 38.55 |
|
277. D(C 6,C 5,C 4,C 3) 153.05 -0.002720 -0.02 153.03 |
|
278. D(C 32,C 5,C 4,H 48) 71.41 -0.004021 2.31 73.72 |
|
279. D(C 32,C 5,C 4,H 49) -166.99 -0.000526 2.01 -164.98 |
|
280. D(C 32,C 5,C 4,C 3) -52.19 -0.005093 1.69 -50.50 |
|
281. D(C 35,C 6,C 5,C 4) 97.75 -0.023627 2.58 100.32 |
|
282. D(C 35,C 6,C 5,C 32) -59.18 -0.020405 0.85 -58.33 |
|
283. D(C 7,C 6,C 5,C 4) -92.53 -0.024709 4.93 -87.60 |
|
284. D(C 7,C 6,C 5,C 32) 110.54 -0.021487 3.20 113.74 |
|
285. D(H 51,C 7,C 6,C 35) 64.19 -0.002274 0.32 64.50 |
|
286. D(H 50,C 7,C 6,C 5) 19.05 0.003015 -2.14 16.92 |
|
287. D(C 8,C 7,C 6,C 35) -57.21 -0.003147 0.54 -56.67 |
|
288. D(C 8,C 7,C 6,C 5) 132.93 -0.003037 -1.84 131.09 |
|
289. D(H 51,C 7,C 6,C 5) -105.67 -0.002164 -2.06 -107.73 |
|
290. D(H 50,C 7,C 6,C 35) -171.09 0.002905 0.24 -170.84 |
|
291. D(H 53,C 8,C 7,H 51) -177.53 -0.003232 -0.29 -177.83 |
|
292. D(H 53,C 8,C 7,H 50) 61.57 -0.003749 -0.27 61.30 |
|
293. D(H 52,C 8,C 7,H 51) 65.01 -0.001768 -0.27 64.74 |
|
294. D(H 52,C 8,C 7,C 6) -170.44 0.005211 -0.39 -170.84 |
|
295. D(H 52,C 8,C 7,H 50) -55.88 -0.002285 -0.25 -56.13 |
|
296. D(C 9,C 8,C 7,H 51) -56.83 -0.000644 -0.23 -57.06 |
|
297. D(H 53,C 8,C 7,C 6) -52.99 0.003747 -0.41 -53.40 |
|
298. D(C 9,C 8,C 7,H 50) -177.72 -0.001161 -0.21 -177.93 |
|
299. D(C 9,C 8,C 7,C 6) 67.71 0.006335 -0.35 67.36 |
|
300. D(H 55,C 9,C 8,H 53) -54.46 -0.002326 1.49 -52.98 |
|
301. D(H 55,C 9,C 8,C 7) -173.82 -0.006050 1.39 -172.44 |
|
302. D(H 55,C 9,C 8,H 52) 63.17 -0.001909 1.37 64.55 |
|
303. D(H 54,C 9,C 8,H 52) -53.20 -0.001901 1.49 -51.71 |
|
304. D(H 54,C 9,C 8,H 53) -170.83 -0.002318 1.60 -169.23 |
|
305. D(C 10,C 9,C 8,H 53) 74.87 0.000118 1.05 75.92 |
|
306. D(H 54,C 9,C 8,C 7) 69.80 -0.006042 1.50 71.31 |
|
307. D(C 10,C 9,C 8,H 52) -167.50 0.000535 0.93 -166.56 |
|
308. D(C 10,C 9,C 8,C 7) -44.49 -0.003606 0.95 -43.54 |
|
309. D(C 11,C 10,C 9,C 8) 179.35 -0.007352 -0.39 178.95 |
|
310. D(C 11,C 10,C 9,H 54) 64.25 -0.000896 -0.84 63.41 |
|
311. D(C 35,C 10,C 9,H 55) 131.58 -0.003075 -2.11 129.46 |
|
312. D(C 35,C 10,C 9,C 8) 4.38 -0.007547 -1.73 2.64 |
|
313. D(C 11,C 10,C 9,H 55) -53.45 -0.002880 -0.77 -54.22 |
|
314. D(C 35,C 10,C 9,H 54) -110.72 -0.001091 -2.18 -112.90 |
|
315. D(C 37,C 11,C 10,C 35) -3.67 -0.000289 -1.62 -5.29 |
|
316. D(C 37,C 11,C 10,C 9) -178.50 -0.000031 -3.03 -181.53 |
|
317. D(C 12,C 11,C 10,C 35) -167.56 0.002227 -0.94 -168.51 |
|
318. D(C 12,C 11,C 10,C 9) 17.60 0.002485 -2.35 15.25 |
|
319. D(H 57,C 12,C 11,C 37) 143.60 -0.000144 -0.48 143.13 |
|
320. D(H 57,C 12,C 11,C 10) -52.76 -0.003456 -1.19 -53.95 |
|
321. D(H 56,C 12,C 11,C 37) -100.23 0.001589 -0.52 -100.75 |
|
322. D(H 56,C 12,C 11,C 10) 63.41 -0.001723 -1.23 62.17 |
|
323. D(C 13,C 12,C 11,C 37) 20.36 0.000688 -0.37 19.99 |
|
324. D(C 13,C 12,C 11,C 10) -176.00 -0.002624 -1.08 -177.09 |
|
325. D(H 59,C 13,C 12,H 56) -24.64 -0.000547 -0.39 -25.03 |
|
326. D(H 58,C 13,C 12,H 57) -24.17 -0.000907 -0.41 -24.58 |
|
327. D(H 58,C 13,C 12,H 56) -140.69 -0.000690 -0.40 -141.09 |
|
328. D(H 58,C 13,C 12,C 11) 100.39 0.000150 -0.54 99.86 |
|
329. D(H 59,C 13,C 12,C 11) -143.55 0.000293 -0.54 -144.09 |
|
330. D(C 14,C 13,C 12,H 57) -144.95 -0.000424 -0.29 -145.24 |
|
331. D(C 14,C 13,C 12,H 56) 98.53 -0.000206 -0.28 98.25 |
|
332. D(H 59,C 13,C 12,H 57) 91.88 -0.000764 -0.41 91.47 |
|
333. D(C 14,C 13,C 12,C 11) -20.38 0.000634 -0.42 -20.80 |
|
334. D(C 38,C 14,C 13,H 58) -111.62 -0.001736 1.05 -110.57 |
|
335. D(C 38,C 14,C 13,H 59) 133.76 -0.001802 1.03 134.79 |
|
336. D(C 15,C 14,C 13,H 58) 65.80 -0.001298 0.95 66.75 |
|
337. D(C 15,C 14,C 13,H 59) -48.82 -0.001364 0.93 -47.89 |
|
338. D(C 38,C 14,C 13,C 12) 11.04 -0.001724 0.94 11.98 |
|
339. D(C 15,C 14,C 13,C 12) -171.54 -0.001286 0.84 -170.70 |
|
340. D(H 60,C 15,C 14,C 38) 178.99 0.000149 0.11 179.10 |
|
341. D(H 60,C 15,C 14,C 13) 1.50 -0.000211 0.21 1.72 |
|
342. D(C 16,C 15,C 14,C 38) -1.91 0.000046 0.13 -1.78 |
|
343. D(C 16,C 15,C 14,C 13) -179.39 -0.000314 0.23 -179.17 |
|
344. D(H 61,C 16,C 15,C 14) -178.92 -0.000158 -0.05 -178.97 |
|
345. D(C 17,C 16,C 15,H 60) -178.26 -0.000005 0.05 -178.21 |
|
346. D(C 17,C 16,C 15,C 14) 2.65 0.000097 0.04 2.68 |
|
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000260 -0.04 0.14 |
|
348. D(C 39,C 17,C 16,H 61) -178.44 0.000042 -0.09 -178.54 |
|
349. D(C 39,C 17,C 16,C 15) 0.00 -0.000201 -0.18 -0.18 |
|
350. D(C 18,C 17,C 16,H 61) 2.26 0.000038 -0.03 2.23 |
|
351. D(C 18,C 17,C 16,C 15) -179.29 -0.000205 -0.12 -179.41 |
|
352. D(H 63,C 18,C 17,C 39) 132.67 -0.000200 0.73 133.40 |
|
353. D(H 62,C 18,C 17,C 39) -113.30 -0.000186 0.74 -112.56 |
|
354. D(H 62,C 18,C 17,C 16) 65.96 -0.000188 0.68 66.64 |
|
355. D(H 63,C 18,C 17,C 16) -48.06 -0.000202 0.67 -47.40 |
|
356. D(C 19,C 18,C 17,C 39) 9.96 0.000299 0.84 10.81 |
|
357. D(C 19,C 18,C 17,C 16) -170.77 0.000297 0.78 -169.99 |
|
358. D(H 65,C 19,C 18,H 63) 112.74 0.000073 -2.03 110.70 |
|
359. D(H 65,C 19,C 18,C 17) -125.47 -0.000331 -2.13 -127.59 |
|
360. D(H 64,C 19,C 18,H 63) -3.34 0.000178 -2.03 -5.37 |
|
361. D(H 64,C 19,C 18,H 62) -119.50 0.000173 -2.03 -121.54 |
|
362. D(H 64,C 19,C 18,C 17) 118.45 -0.000226 -2.12 116.34 |
|
363. D(C 20,C 19,C 18,H 63) -125.07 0.000589 -1.90 -126.97 |
|
364. D(H 65,C 19,C 18,H 62) -3.43 0.000068 -2.04 -5.47 |
|
365. D(C 20,C 19,C 18,H 62) 118.77 0.000584 -1.91 116.86 |
|
366. D(C 20,C 19,C 18,C 17) -3.27 0.000185 -1.99 -5.26 |
|
367. D(C 40,C 20,C 19,H 65) 119.24 0.000280 2.21 121.45 |
|
368. D(C 40,C 20,C 19,H 64) -126.77 0.000199 2.20 -124.57 |
|
369. D(C 40,C 20,C 19,C 18) -4.08 -0.000330 2.11 -1.97 |
|
370. D(C 21,C 20,C 19,H 65) -60.34 0.000094 1.82 -58.52 |
|
371. D(C 21,C 20,C 19,H 64) 53.65 0.000014 1.81 55.46 |
|
372. D(C 21,C 20,C 19,C 18) 176.34 -0.000515 1.72 178.06 |
|
373. D(C 22,C 21,C 20,C 19) 175.50 -0.000810 0.44 175.94 |
|
374. D(H 66,C 21,C 20,C 40) 177.55 -0.000630 -0.04 177.51 |
|
375. D(H 66,C 21,C 20,C 19) -2.85 -0.000450 0.33 -2.52 |
|
376. D(C 22,C 21,C 20,C 40) -4.10 -0.000990 0.07 -4.03 |
|
377. D(C 42,C 22,C 21,H 66) -178.52 0.000368 0.38 -178.14 |
|
378. D(C 42,C 22,C 21,C 20) 3.11 0.000725 0.27 3.38 |
|
379. D(C 23,C 22,C 21,H 66) 4.82 0.000909 0.36 5.18 |
|
380. D(C 23,C 22,C 21,C 20) -173.55 0.001266 0.25 -173.30 |
|
381. D(H 67,C 23,C 22,C 42) -179.88 0.000635 -0.31 -180.19 |
|
382. D(H 67,C 23,C 22,C 21) -3.30 -0.000072 -0.29 -3.59 |
|
383. D(C 24,C 23,C 22,C 42) -5.08 -0.000837 0.02 -5.06 |
|
384. D(C 24,C 23,C 22,C 21) 171.51 -0.001544 0.04 171.55 |
|
385. D(C 29,C 24,C 23,H 67) -178.69 -0.000637 0.48 -178.21 |
|
386. D(C 29,C 24,C 23,C 22) 6.53 0.000857 0.16 6.69 |
|
387. D(C 25,C 24,C 23,H 67) 6.43 0.000523 0.46 6.90 |
|
388. D(C 25,C 24,C 23,C 22) -168.35 0.002017 0.14 -168.21 |
|
389. D(H 68,C 25,C 24,C 29) 174.90 -0.000628 -0.11 174.80 |
|
390. D(H 68,C 25,C 24,C 23) -10.21 -0.001870 -0.09 -10.30 |
|
391. D(C 26,C 25,C 24,C 29) -8.96 -0.001807 0.04 -8.93 |
|
392. D(C 26,C 25,C 24,C 23) 165.92 -0.003048 0.05 165.97 |
|
393. D(H 69,C 26,C 25,H 68) 3.05 0.000466 0.22 3.27 |
|
394. D(H 69,C 26,C 25,C 24) -172.99 0.001659 0.07 -172.92 |
|
395. D(C 27,C 26,C 25,H 68) -178.13 -0.000219 0.29 -177.84 |
|
396. D(C 27,C 26,C 25,C 24) 5.83 0.000974 0.14 5.97 |
|
397. D(C 28,C 27,C 26,H 69) -177.02 -0.000218 -0.10 -177.12 |
|
398. D(C 28,C 27,C 26,C 25) 4.15 0.000492 -0.16 3.98 |
|
399. D(C 0,C 27,C 26,H 69) 7.67 0.001313 -0.74 6.93 |
|
400. D(C 0,C 27,C 26,C 25) -171.15 0.002024 -0.81 -171.96 |
|
401. D(C 28,C 27,C 0,H 43) 165.26 0.000598 -0.11 165.16 |
|
402. D(C 28,C 27,C 0,C 1) -19.44 -0.002286 0.15 -19.29 |
|
403. D(C 26,C 27,C 0,H 43) -19.39 -0.000760 0.53 -18.86 |
|
404. D(C 26,C 27,C 0,C 1) 155.91 -0.003645 0.79 156.70 |
|
405. D(C 33,C 28,C 27,C 26) 176.54 0.001128 -0.30 176.24 |
|
406. D(C 33,C 28,C 27,C 0) -7.97 0.000093 0.30 -7.67 |
|
407. D(C 29,C 28,C 27,C 26) -11.16 -0.002119 0.03 -11.13 |
|
408. D(C 29,C 28,C 27,C 0) 164.33 -0.003154 0.64 164.97 |
|
409. D(C 30,C 29,C 28,C 33) 8.28 0.000414 0.53 8.81 |
|
410. D(C 30,C 29,C 28,C 27) -163.59 0.003446 0.17 -163.43 |
|
411. D(C 24,C 29,C 28,C 33) 179.78 -0.001578 0.50 180.28 |
|
412. D(C 24,C 29,C 28,C 27) 7.91 0.001454 0.14 8.05 |
|
413. D(C 30,C 29,C 24,C 25) 173.58 -0.001898 -0.20 173.38 |
|
414. D(C 30,C 29,C 24,C 23) -1.36 -0.000557 -0.20 -1.56 |
|
415. D(C 28,C 29,C 24,C 25) 2.04 0.000452 -0.17 1.87 |
|
416. D(C 28,C 29,C 24,C 23) -172.90 0.001793 -0.17 -173.07 |
|
417. D(C 42,C 30,C 29,C 28) 166.12 -0.002391 0.05 166.17 |
|
418. D(C 42,C 30,C 29,C 24) -5.20 -0.000039 0.08 -5.12 |
|
419. D(C 31,C 30,C 29,C 28) -5.75 -0.002106 0.32 -5.43 |
|
420. D(C 31,C 30,C 29,C 24) -177.07 0.000246 0.35 -176.72 |
|
421. D(C 34,C 31,C 30,C 42) -3.51 -0.000286 -0.06 -3.57 |
|
422. D(C 34,C 31,C 30,C 29) 168.24 -0.000687 -0.33 167.91 |
|
423. D(C 32,C 31,C 30,C 42) -173.27 0.000296 0.12 -173.15 |
|
424. D(C 32,C 31,C 30,C 29) -1.51 -0.000105 -0.15 -1.67 |
|
425. D(C 33,C 32,C 31,C 34) -163.17 0.004810 -0.64 -163.81 |
|
426. D(C 33,C 32,C 31,C 30) 6.22 0.003541 -0.84 5.39 |
|
427. D(C 5,C 32,C 31,C 34) -16.26 -0.002747 0.19 -16.07 |
|
428. D(C 5,C 32,C 31,C 30) 153.13 -0.004016 -0.00 153.13 |
|
429. D(C 33,C 32,C 5,C 6) -165.47 -0.000219 -0.13 -165.59 |
|
430. D(C 33,C 32,C 5,C 4) 38.29 0.003623 -1.53 36.76 |
|
431. D(C 31,C 32,C 5,C 6) 45.49 0.005242 -0.83 44.66 |
|
432. D(C 31,C 32,C 5,C 4) -110.76 0.009084 -2.23 -112.99 |
|
433. D(H 70,C 33,C 32,C 5) 91.04 0.006336 0.73 91.77 |
|
434. D(C 28,C 33,C 32,C 31) -3.70 -0.004742 1.54 -2.16 |
|
435. D(C 28,C 33,C 32,C 5) -148.82 0.008464 0.66 -148.15 |
|
436. D(C 2,C 33,C 32,C 5) -31.14 0.003238 0.58 -30.57 |
|
437. D(H 70,C 33,C 28,C 29) 116.79 0.002067 -1.37 115.43 |
|
438. D(H 70,C 33,C 28,C 27) -71.01 -0.000851 -1.03 -72.04 |
|
439. D(C 32,C 33,C 28,C 29) -3.60 0.001933 -1.37 -4.97 |
|
440. D(C 32,C 33,C 28,C 27) 168.60 -0.000986 -1.03 167.57 |
|
441. D(C 2,C 33,C 28,C 29) -123.96 0.007184 -0.98 -124.94 |
|
442. D(C 2,C 33,C 28,C 27) 48.24 0.004266 -0.65 47.59 |
|
443. D(H 70,C 33,C 2,H 45) 169.66 -0.000360 0.71 170.37 |
|
444. D(H 70,C 33,C 2,C 3) -75.07 -0.005257 0.53 -74.54 |
|
445. D(H 70,C 33,C 2,C 1) 54.61 -0.000487 0.62 55.23 |
|
446. D(C 32,C 33,C 2,H 45) -69.64 -0.000440 0.70 -68.94 |
|
447. D(C 32,C 33,C 2,C 3) 45.64 -0.005337 0.51 46.15 |
|
448. D(C 2,C 33,C 32,C 31) 113.98 -0.009968 1.45 115.43 |
|
449. D(C 32,C 33,C 2,C 1) 175.31 -0.000567 0.60 175.92 |
|
450. D(C 28,C 33,C 2,H 45) 52.35 -0.004282 0.59 52.94 |
|
451. D(C 28,C 33,C 2,C 3) 167.63 -0.009179 0.41 168.04 |
|
452. D(H 70,C 33,C 32,C 31) -123.84 -0.006870 1.61 -122.23 |
|
453. D(C 28,C 33,C 2,C 1) -62.70 -0.004409 0.50 -62.20 |
|
454. D(C 36,C 34,C 31,C 32) 178.27 -0.001696 -0.04 178.22 |
|
455. D(C 36,C 34,C 31,C 30) 8.76 0.000293 0.13 8.88 |
|
456. D(C 35,C 34,C 31,C 32) -6.50 -0.000529 0.69 -5.82 |
|
457. D(C 35,C 34,C 31,C 30) -176.02 0.001461 0.86 -175.16 |
|
458. D(C 10,C 35,C 34,C 31) -163.02 0.000811 -1.12 -164.14 |
|
459. D(C 6,C 35,C 34,C 36) 173.13 0.000089 0.09 173.21 |
|
460. D(C 6,C 35,C 34,C 31) -2.27 -0.001059 -0.62 -2.89 |
|
461. D(C 34,C 35,C 10,C 11) -10.02 -0.003180 1.48 -8.55 |
|
462. D(C 34,C 35,C 10,C 9) 165.23 -0.002340 2.76 167.99 |
|
463. D(C 6,C 35,C 10,C 11) -168.14 0.005456 0.88 -167.25 |
|
464. D(C 6,C 35,C 10,C 9) 7.11 0.006296 2.16 9.28 |
|
465. D(C 34,C 35,C 6,C 7) -137.01 0.007384 -2.23 -139.24 |
|
466. D(C 34,C 35,C 6,C 5) 33.41 0.005639 -0.03 33.39 |
|
467. D(C 10,C 35,C 6,C 7) 23.22 0.004138 -1.66 21.56 |
|
468. D(C 10,C 35,C 34,C 36) 12.37 0.001958 -0.41 11.96 |
|
469. D(C 10,C 35,C 6,C 5) -166.36 0.002393 0.54 -165.82 |
|
470. D(C 41,C 36,C 34,C 35) 174.65 -0.001496 -0.84 173.81 |
|
471. D(C 41,C 36,C 34,C 31) -9.93 0.000153 -0.14 -10.07 |
|
472. D(C 37,C 36,C 34,C 35) -1.34 0.001317 -0.47 -1.81 |
|
473. D(C 37,C 36,C 34,C 31) 174.08 0.002966 0.24 174.31 |
|
474. D(C 38,C 37,C 36,C 34) 175.07 -0.002663 -0.38 174.68 |
|
475. D(C 11,C 37,C 36,C 41) 172.11 -0.000992 0.68 172.80 |
|
476. D(C 11,C 37,C 36,C 34) -11.92 -0.003776 0.30 -11.61 |
|
477. D(C 38,C 37,C 11,C 12) -9.40 -0.001096 0.73 -8.67 |
|
478. D(C 38,C 37,C 11,C 10) -172.79 0.000064 1.47 -171.32 |
|
479. D(C 36,C 37,C 11,C 12) 177.78 0.000300 0.02 177.80 |
|
480. D(C 38,C 37,C 36,C 41) -0.90 0.000121 -0.00 -0.90 |
|
481. D(C 36,C 37,C 11,C 10) 14.39 0.001460 0.76 15.15 |
|
482. D(C 39,C 38,C 37,C 36) -4.19 0.000000 0.07 -4.12 |
|
483. D(C 39,C 38,C 37,C 11) -177.09 0.001456 -0.63 -177.72 |
|
484. D(C 14,C 38,C 37,C 36) 171.51 -0.000876 0.46 171.97 |
|
485. D(C 14,C 38,C 37,C 11) -1.39 0.000580 -0.24 -1.63 |
|
486. D(C 39,C 38,C 14,C 15) -1.43 -0.000290 -0.14 -1.57 |
|
487. D(C 39,C 38,C 14,C 13) 175.93 0.000124 -0.25 175.68 |
|
488. D(C 37,C 38,C 14,C 15) -177.17 0.000584 -0.52 -177.70 |
|
489. D(C 37,C 38,C 14,C 13) 0.19 0.000999 -0.63 -0.44 |
|
490. D(C 40,C 39,C 38,C 14) -171.00 0.000778 -0.32 -171.33 |
|
491. D(C 17,C 39,C 38,C 37) 179.78 -0.000634 0.38 180.16 |
|
492. D(C 17,C 39,C 38,C 14) 4.04 0.000264 -0.00 4.04 |
|
493. D(C 40,C 39,C 17,C 18) -9.03 -0.000479 0.42 -8.62 |
|
494. D(C 40,C 39,C 17,C 16) 171.72 -0.000455 0.48 172.20 |
|
495. D(C 38,C 39,C 17,C 18) 175.91 -0.000102 0.10 176.01 |
|
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000120 0.06 4.80 |
|
497. D(C 38,C 39,C 17,C 16) -3.34 -0.000079 0.16 -3.17 |
|
498. D(C 41,C 40,C 20,C 21) 1.31 -0.000002 -0.35 0.96 |
|
499. D(C 41,C 40,C 20,C 19) -178.27 -0.000166 -0.74 -179.01 |
|
500. D(C 39,C 40,C 20,C 21) -174.91 0.000071 -0.50 -175.41 |
|
501. D(C 39,C 40,C 20,C 19) 5.52 -0.000092 -0.90 4.63 |
|
502. D(C 41,C 40,C 39,C 38) -0.12 0.000201 -0.26 -0.38 |
|
503. D(C 41,C 40,C 39,C 17) -175.16 0.000626 -0.58 -175.75 |
|
504. D(C 20,C 40,C 39,C 38) 176.09 0.000024 -0.11 175.98 |
|
505. D(C 20,C 40,C 39,C 17) 1.04 0.000449 -0.43 0.61 |
|
506. D(C 42,C 41,C 40,C 39) 178.60 0.000688 0.44 179.04 |
|
507. D(C 42,C 41,C 40,C 20) 2.38 0.000943 0.29 2.67 |
|
508. D(C 36,C 41,C 40,C 39) -5.03 -0.000280 0.33 -4.69 |
|
509. D(C 36,C 41,C 40,C 20) 178.75 -0.000026 0.18 178.93 |
|
510. D(C 42,C 41,C 36,C 37) -178.06 -0.001419 -0.31 -178.36 |
|
511. D(C 42,C 41,C 36,C 34) 5.95 0.001095 0.07 6.01 |
|
512. D(C 40,C 41,C 36,C 37) 5.52 -0.000217 -0.20 5.32 |
|
513. D(C 40,C 41,C 36,C 34) -170.48 0.002296 0.17 -170.30 |
|
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000798 -0.01 -0.83 |
|
515. D(C 22,C 42,C 41,C 40) -3.29 -0.001100 0.05 -3.24 |
|
516. D(C 22,C 42,C 41,C 36) -179.72 -0.000021 0.16 -179.56 |
|
517. D(C 41,C 42,C 30,C 31) -0.25 0.000968 0.01 -0.24 |
|
518. D(C 41,C 42,C 30,C 29) -172.25 0.000629 0.27 -171.97 |
|
519. D(C 22,C 42,C 30,C 31) 178.64 0.000225 -0.16 178.49 |
|
520. D(C 22,C 42,C 30,C 29) 6.64 -0.000115 0.10 6.75 |
|
521. D(C 41,C 42,C 22,C 23) 177.24 -0.000587 -0.31 176.93 |
|
522. D(C 41,C 42,C 22,C 21) 0.62 0.000331 -0.32 0.30 |
|
523. D(C 30,C 42,C 22,C 23) -1.68 0.000103 -0.15 -1.83 |
|
524. D(C 30,C 42,C 41,C 40) 175.61 -0.001876 -0.12 175.49 |
|
525. D(C 30,C 42,C 22,C 21) -178.30 0.001021 -0.16 -178.46 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 31 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.932169 -2.314942 4.547565 |
|
C 5.856706 -1.466605 3.529445 |
|
C 7.122025 -0.890011 2.974720 |
|
C 6.983126 -0.130094 1.668082 |
|
C 8.280262 0.618504 1.396782 |
|
C 9.303757 -0.493337 1.310213 |
|
C 10.514682 -0.293221 0.503974 |
|
C 10.594154 -0.591518 -0.942240 |
|
C 11.222547 0.716311 -1.432579 |
|
C 12.663077 0.893638 -0.936062 |
|
C 12.831038 0.530843 0.506378 |
|
C 14.059786 0.582395 1.210655 |
|
C 15.194980 1.352880 0.582202 |
|
C 16.522675 1.328021 1.337422 |
|
C 16.432648 0.981561 2.792236 |
|
C 17.576576 1.137859 3.561850 |
|
C 17.567350 0.821633 4.901118 |
|
C 16.432831 0.289382 5.494492 |
|
C 16.513737 -0.010893 6.963187 |
|
C 15.350801 -0.810533 7.551359 |
|
C 14.207998 -1.094737 6.617969 |
|
C 13.180390 -1.842378 7.115571 |
|
C 12.019483 -2.105471 6.371624 |
|
C 10.945333 -2.751946 6.970523 |
|
C 9.732129 -2.864600 6.309310 |
|
C 8.575396 -3.292821 6.994054 |
|
C 7.345782 -3.134873 6.435873 |
|
C 7.217864 -2.659279 5.121419 |
|
C 8.369824 -2.427987 4.359615 |
|
C 9.627120 -2.440201 4.950004 |
|
C 10.759103 -1.868773 4.279145 |
|
C 10.659704 -1.381406 2.962224 |
|
C 9.434765 -1.487488 2.275733 |
|
C 8.161171 -2.001038 2.926660 |
|
C 11.773750 -0.569017 2.435359 |
|
C 11.705355 0.045035 1.151448 |
|
C 12.965690 -0.442369 3.139985 |
|
C 14.082945 0.251478 2.556057 |
|
C 15.272650 0.465590 3.367844 |
|
C 15.288271 0.076569 4.723756 |
|
C 14.159132 -0.632138 5.290278 |
|
C 13.042105 -0.926065 4.489877 |
|
C 11.940892 -1.636779 5.028981 |
|
H 5.044427 -2.711167 5.020210 |
|
H 4.917729 -1.164729 3.092791 |
|
H 7.556050 -0.189285 3.712755 |
|
H 6.111224 0.522234 1.732935 |
|
H 6.835431 -0.819494 0.829839 |
|
H 8.465160 1.415951 2.124496 |
|
H 8.286746 1.011786 0.375948 |
|
H 9.588412 -0.679049 -1.355243 |
|
H 11.177373 -1.471489 -1.236907 |
|
H 11.220424 0.763070 -2.522367 |
|
H 10.600684 1.538381 -1.062661 |
|
H 13.272729 0.165503 -1.488800 |
|
H 13.027551 1.886730 -1.190144 |
|
H 14.847371 2.389571 0.512212 |
|
H 15.379659 0.997633 -0.431012 |
|
H 17.199781 0.593884 0.883256 |
|
H 17.003789 2.302283 1.225292 |
|
H 18.474069 1.525056 3.101775 |
|
H 18.457478 0.961633 5.497956 |
|
H 16.610872 0.944234 7.488631 |
|
H 17.447869 -0.553156 7.137510 |
|
H 15.721659 -1.772430 7.917484 |
|
H 14.946073 -0.288163 8.423356 |
|
H 13.240453 -2.229601 8.122995 |
|
H 11.036717 -3.098365 7.989026 |
|
H 8.683888 -3.690824 7.992575 |
|
H 6.456695 -3.358446 7.009349 |
|
H 7.796597 -2.872437 2.356034 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.210175 -4.374607 8.593653 |
|
1 C 6.0000 0 12.011 11.067570 -2.771482 6.669685 |
|
2 C 6.0000 0 12.011 13.458677 -1.681877 5.621407 |
|
3 C 6.0000 0 12.011 13.196195 -0.245842 3.152218 |
|
4 C 6.0000 0 12.011 15.647427 1.168803 2.639535 |
|
5 C 6.0000 0 12.011 17.581553 -0.932272 2.475943 |
|
6 C 6.0000 0 12.011 19.869870 -0.554108 0.952372 |
|
7 C 6.0000 0 12.011 20.020050 -1.117807 -1.780575 |
|
8 C 6.0000 0 12.011 21.207540 1.353631 -2.707182 |
|
9 C 6.0000 0 12.011 23.929747 1.688731 -1.768900 |
|
10 C 6.0000 0 12.011 24.247148 1.003149 0.956915 |
|
11 C 6.0000 0 12.011 26.569146 1.100568 2.287806 |
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12 C 6.0000 0 12.011 28.714351 2.556573 1.100202 |
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13 C 6.0000 0 12.011 31.223331 2.509596 2.527361 |
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14 C 6.0000 0 12.011 31.053204 1.854882 5.276562 |
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15 C 6.0000 0 12.011 33.214914 2.150242 6.730921 |
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16 C 6.0000 0 12.011 33.197481 1.552662 9.261771 |
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17 C 6.0000 0 12.011 31.053550 0.546853 10.383085 |
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18 C 6.0000 0 12.011 31.206440 -0.020585 13.158517 |
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19 C 6.0000 0 12.011 29.008809 -1.531685 14.270000 |
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20 C 6.0000 0 12.011 26.849226 -2.068754 12.506150 |
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21 C 6.0000 0 12.011 24.907328 -3.481589 13.446480 |
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22 C 6.0000 0 12.011 22.713530 -3.978763 12.040624 |
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23 C 6.0000 0 12.011 20.683681 -5.200425 13.172379 |
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24 C 6.0000 0 12.011 18.391059 -5.413310 11.922867 |
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25 C 6.0000 0 12.011 16.205150 -6.222530 13.216846 |
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26 C 6.0000 0 12.011 13.881516 -5.924052 12.162037 |
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27 C 6.0000 0 12.011 13.639785 -5.025310 9.678080 |
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28 C 6.0000 0 12.011 15.816675 -4.588230 8.238479 |
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29 C 6.0000 0 12.011 18.192621 -4.611312 9.354152 |
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30 C 6.0000 0 12.011 20.331758 -3.531470 8.086413 |
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31 C 6.0000 0 12.011 20.143921 -2.610480 5.597791 |
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32 C 6.0000 0 12.011 17.829121 -2.810945 4.300513 |
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33 C 6.0000 0 12.011 15.422378 -3.781413 5.530587 |
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34 C 6.0000 0 12.011 22.249164 -1.075287 4.602162 |
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35 C 6.0000 0 12.011 22.119916 0.085104 2.175921 |
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36 C 6.0000 0 12.011 24.501604 -0.835955 5.933711 |
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37 C 6.0000 0 12.011 26.612910 0.475225 4.830247 |
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38 C 6.0000 0 12.011 28.861126 0.879837 6.364303 |
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39 C 6.0000 0 12.011 28.890646 0.144693 8.926605 |
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40 C 6.0000 0 12.011 26.756881 -1.194568 9.997177 |
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41 C 6.0000 0 12.011 24.646006 -1.750009 8.484639 |
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42 C 6.0000 0 12.011 22.565015 -3.093065 9.503397 |
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43 H 1.0000 0 1.008 9.532585 -5.123364 9.486822 |
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44 H 1.0000 0 1.008 9.293162 -2.201018 5.844529 |
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45 H 1.0000 0 1.008 14.278865 -0.357697 7.016091 |
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46 H 1.0000 0 1.008 11.548540 0.986878 3.274773 |
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47 H 1.0000 0 1.008 12.917093 -1.548619 1.568169 |
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48 H 1.0000 0 1.008 15.996833 2.675760 4.014716 |
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49 H 1.0000 0 1.008 15.659681 1.911998 0.710439 |
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50 H 1.0000 0 1.008 18.119473 -1.283217 -2.561038 |
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51 H 1.0000 0 1.008 21.122175 -2.780711 -2.337416 |
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52 H 1.0000 0 1.008 21.203528 1.441993 -4.766583 |
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53 H 1.0000 0 1.008 20.032389 2.907118 -2.008138 |
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54 H 1.0000 0 1.008 25.081823 0.312755 -2.813423 |
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55 H 1.0000 0 1.008 24.618503 3.565403 -2.249046 |
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56 H 1.0000 0 1.008 28.057465 4.515636 0.967940 |
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57 H 1.0000 0 1.008 29.063344 1.885253 -0.814494 |
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58 H 1.0000 0 1.008 32.502876 1.122277 1.669112 |
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59 H 1.0000 0 1.008 32.132505 4.350684 2.315467 |
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60 H 1.0000 0 1.008 34.910931 2.881938 5.861505 |
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61 H 1.0000 0 1.008 34.879579 1.817223 10.389630 |
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62 H 1.0000 0 1.008 31.389999 1.784343 14.151462 |
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63 H 1.0000 0 1.008 32.971694 -1.045312 13.487939 |
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64 H 1.0000 0 1.008 29.709630 -3.349406 14.961877 |
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65 H 1.0000 0 1.008 28.243984 -0.544550 15.917836 |
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66 H 1.0000 0 1.008 25.020831 -4.213336 15.350236 |
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67 H 1.0000 0 1.008 20.856373 -5.855061 15.097072 |
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68 H 1.0000 0 1.008 16.410170 -6.974646 15.103778 |
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69 H 1.0000 0 1.008 12.201385 -6.346543 13.245750 |
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70 H 1.0000 0 1.008 14.733434 -5.428119 4.452258 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:34.841 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.42696918929339 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.3589099 -0.108359E+03 0.114E-01 0.70 0.0 T |
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2 -108.3589129 -0.306176E-05 0.670E-02 0.70 1.0 T |
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3 -108.3588763 0.366283E-04 0.220E-02 0.70 1.0 T |
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4 -108.3589133 -0.370064E-04 0.565E-03 0.70 2.1 T |
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5 -108.3589129 0.409876E-06 0.521E-03 0.70 2.3 T |
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6 -108.3589155 -0.261290E-05 0.108E-03 0.70 11.0 T |
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7 -108.3589155 -0.400771E-07 0.630E-04 0.70 18.8 T |
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8 -108.3589156 -0.204126E-07 0.225E-04 0.70 52.7 T |
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*** convergence criteria satisfied after 8 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6526202 -17.7587 |
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... ... ... ... |
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94 2.0000 -0.3817610 -10.3882 |
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95 2.0000 -0.3793256 -10.3220 |
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96 2.0000 -0.3731575 -10.1541 |
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97 2.0000 -0.3658135 -9.9543 |
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98 2.0000 -0.3612991 -9.8314 |
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99 2.0000 -0.3402636 -9.2590 |
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100 2.0000 -0.3153585 -8.5813 (HOMO) |
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101 0.0000 -0.2896654 -7.8822 (LUMO) |
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102 -0.2599114 -7.0726 |
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103 -0.2427863 -6.6066 |
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104 -0.2307416 -6.2788 |
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105 -0.2271573 -6.1813 |
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... ... ... |
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200 0.7604848 20.6938 |
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------------------------------------------------------------- |
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HL-Gap 0.0256931 Eh 0.6991 eV |
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Fermi-level -0.3025120 Eh -8.2318 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.151 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.426%) |
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Dispersion ... 0 min, 0.002 sec ( 1.099%) |
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classical contributions ... 0 min, 0.000 sec ( 0.243%) |
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integral evaluation ... 0 min, 0.021 sec ( 13.689%) |
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iterations ... 0 min, 0.052 sec ( 34.304%) |
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molecular gradient ... 0 min, 0.075 sec ( 49.645%) |
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printout ... 0 min, 0.001 sec ( 0.585%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.441616742282 Eh :: |
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:: gradient norm 0.147865827842 Eh/a0 :: |
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:: HOMO-LUMO gap 0.699145189234 eV :: |
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::.................................................:: |
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:: SCC energy -108.358915557106 Eh :: |
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:: -> isotropic ES 0.006027053077 Eh :: |
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:: -> anisotropic ES 0.012139585567 Eh :: |
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:: -> anisotropic XC 0.047923649057 Eh :: |
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:: -> dispersion -0.113521158867 Eh :: |
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:: repulsion energy 1.917084885315 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.441616742282 Eh | |
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| GRADIENT NORM 0.147865827842 Eh/α | |
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| HOMO-LUMO GAP 0.699145189234 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:35.021 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.180 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.180 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.151 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.151 sec |
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* ratio c/w: 0.996 speedup |
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.441616742280 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.441616742 Eh |
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Current gradient norm .... 0.147865828 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.022860171 |
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Lowest eigenvalues of augmented Hessian: |
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-1.192232104 -0.024400358 0.000056980 0.007978481 0.009518143 |
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Warning: RFO finds a terribly low value for the scaling factor |
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Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 4.560177160 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0505573749 RMS(Int)= 0.0130907591 |
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Iter 1: RMS(Cart)= 0.0009823528 RMS(Int)= 0.0003712240 |
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Iter 2: RMS(Cart)= 0.0000399909 RMS(Int)= 0.0000165286 |
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Iter 3: RMS(Cart)= 0.0000020466 RMS(Int)= 0.0000009607 |
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Iter 4: RMS(Cart)= 0.0000001045 RMS(Int)= 0.0000000545 |
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Iter 5: RMS(Cart)= 0.0000000058 RMS(Int)= 0.0000000031 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0062864887 0.0000050000 NO |
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RMS gradient 0.0048777638 0.0001000000 NO |
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MAX gradient 0.0359320505 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0810241369 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0061 Max(Angles) 0.71 |
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Max(Dihed) 4.64 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3274 -0.005236 0.0001 1.3275 |
|
2. B(C 2,C 1) 1.4971 -0.000595 -0.0001 1.4969 |
|
3. B(C 3,C 2) 1.5179 -0.004883 0.0004 1.5183 |
|
4. B(C 4,C 3) 1.5220 -0.000912 0.0003 1.5223 |
|
5. B(C 5,C 4) 1.5137 0.002648 0.0010 1.5147 |
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6. B(C 6,C 5) 1.4685 0.013326 -0.0061 1.4624 |
|
7. B(C 7,C 6) 1.4788 -0.012033 0.0015 1.4803 |
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8. B(C 8,C 7) 1.5316 -0.006108 0.0004 1.5320 |
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9. B(C 9,C 8) 1.5340 0.002129 0.0012 1.5351 |
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10. B(C 10,C 9) 1.4968 -0.007404 0.0001 1.4969 |
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11. B(C 11,C 10) 1.4172 0.029217 -0.0016 1.4156 |
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12. B(C 12,C 11) 1.5091 0.004226 -0.0002 1.5088 |
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13. B(C 13,C 12) 1.5277 -0.000389 -0.0001 1.5276 |
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14. B(C 14,C 13) 1.4982 -0.002074 -0.0000 1.4982 |
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15. B(C 15,C 14) 1.3876 0.005029 -0.0002 1.3873 |
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16. B(C 16,C 15) 1.3761 -0.008289 0.0004 1.3765 |
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17. B(C 17,C 16) 1.3865 0.003585 -0.0001 1.3865 |
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18. B(C 18,C 17) 1.5013 -0.001221 0.0000 1.5013 |
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19. B(C 19,C 18) 1.5290 -0.001686 -0.0001 1.5289 |
|
20. B(C 20,C 19) 1.5027 -0.001328 0.0002 1.5029 |
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21. B(C 21,C 20) 1.3648 -0.002114 -0.0001 1.3646 |
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22. B(C 22,C 21) 1.4037 -0.009267 0.0006 1.4043 |
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23. B(C 23,C 22) 1.3894 -0.000294 -0.0003 1.3891 |
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24. B(C 24,C 23) 1.3863 -0.008032 0.0003 1.3865 |
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25. B(C 25,C 24) 1.4108 -0.002441 0.0002 1.4110 |
|
26. B(C 26,C 25) 1.3596 -0.003896 -0.0001 1.3595 |
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27. B(C 27,C 26) 1.4037 -0.001242 0.0003 1.4040 |
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28. B(C 27,C 0) 1.4494 -0.003003 0.0001 1.4495 |
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29. B(C 28,C 27) 1.4003 0.002348 -0.0008 1.3995 |
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30. B(C 29,C 28) 1.3891 -0.010947 0.0014 1.3904 |
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31. B(C 29,C 24) 1.4279 0.000223 -0.0001 1.4278 |
|
32. B(C 30,C 29) 1.4346 0.005445 -0.0007 1.4339 |
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33. B(C 31,C 30) 1.4077 -0.008774 0.0015 1.4092 |
|
34. B(C 32,C 31) 1.4082 -0.018458 -0.0003 1.4079 |
|
35. B(C 32,C 5) 1.3920 -0.005264 -0.0008 1.3912 |
|
36. B(C 33,C 32) 1.5197 0.000869 -0.0004 1.5193 |
|
37. B(C 33,C 28) 1.5097 -0.003844 0.0004 1.5101 |
|
38. B(C 33,C 2) 1.5220 -0.006458 -0.0002 1.5218 |
|
39. B(C 34,C 31) 1.4760 0.035932 -0.0016 1.4744 |
|
40. B(C 35,C 34) 1.4248 -0.009181 -0.0004 1.4244 |
|
41. B(C 35,C 10) 1.3854 -0.018876 0.0003 1.3857 |
|
42. B(C 35,C 6) 1.3969 0.001098 -0.0015 1.3954 |
|
43. B(C 36,C 34) 1.3904 -0.009695 0.0008 1.3912 |
|
44. B(C 37,C 36) 1.4390 0.016118 -0.0012 1.4378 |
|
45. B(C 37,C 11) 1.3857 -0.021066 0.0013 1.3870 |
|
46. B(C 38,C 37) 1.4561 0.012041 -0.0008 1.4553 |
|
47. B(C 38,C 14) 1.3940 -0.006844 0.0003 1.3943 |
|
48. B(C 39,C 38) 1.4107 -0.005451 0.0001 1.4108 |
|
49. B(C 39,C 17) 1.3962 -0.004539 0.0002 1.3964 |
|
50. B(C 40,C 39) 1.4485 0.010308 -0.0003 1.4482 |
|
51. B(C 40,C 20) 1.4068 -0.005554 0.0005 1.4073 |
|
52. B(C 41,C 40) 1.4053 0.001640 -0.0005 1.4048 |
|
53. B(C 41,C 36) 1.4360 0.006571 -0.0002 1.4357 |
|
54. B(C 42,C 41) 1.4172 0.001882 0.0007 1.4179 |
|
55. B(C 42,C 30) 1.4187 0.002682 -0.0004 1.4183 |
|
56. B(C 42,C 22) 1.4243 0.000205 0.0000 1.4243 |
|
57. B(H 43,C 0) 1.0810 -0.000295 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0786 -0.000598 0.0000 1.0787 |
|
59. B(H 45,C 2) 1.1064 0.000546 0.0001 1.1065 |
|
60. B(H 46,C 3) 1.0908 -0.002333 0.0001 1.0910 |
|
61. B(H 47,C 3) 1.0953 0.001314 -0.0001 1.0953 |
|
62. B(H 48,C 4) 1.0953 0.007466 -0.0010 1.0943 |
|
63. B(H 49,C 4) 1.0940 -0.002445 0.0004 1.0944 |
|
64. B(H 50,C 7) 1.0908 -0.002578 -0.0001 1.0907 |
|
65. B(H 51,C 7) 1.0960 0.005930 -0.0004 1.0957 |
|
66. B(H 52,C 8) 1.0908 -0.002936 0.0002 1.0910 |
|
67. B(H 53,C 8) 1.0951 0.001473 -0.0001 1.0950 |
|
68. B(H 54,C 9) 1.0988 -0.000745 -0.0000 1.0988 |
|
69. B(H 55,C 9) 1.0879 -0.001626 0.0003 1.0883 |
|
70. B(H 56,C 12) 1.0957 -0.000173 -0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0895 -0.001820 0.0003 1.0897 |
|
72. B(H 58,C 13) 1.0971 0.000457 0.0001 1.0972 |
|
73. B(H 59,C 13) 1.0924 -0.000541 -0.0000 1.0923 |
|
74. B(H 60,C 15) 1.0803 -0.000454 0.0000 1.0804 |
|
75. B(H 61,C 16) 1.0808 -0.000225 0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0944 -0.000222 0.0001 1.0945 |
|
77. B(H 63,C 18) 1.0941 0.000100 -0.0000 1.0941 |
|
78. B(H 64,C 19) 1.0940 -0.000196 0.0002 1.0942 |
|
79. B(H 65,C 19) 1.0941 0.000246 -0.0002 1.0939 |
|
80. B(H 66,C 21) 1.0810 -0.000539 0.0000 1.0810 |
|
81. B(H 67,C 23) 1.0797 -0.000486 0.0000 1.0797 |
|
82. B(H 68,C 25) 1.0804 -0.000075 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0814 -0.000060 -0.0000 1.0813 |
|
84. B(H 70,C 33) 1.1036 0.002259 -0.0001 1.1034 |
|
85. A(C 1,C 0,C 27) 120.39 0.000155 -0.01 120.38 |
|
86. A(C 27,C 0,H 43) 117.92 0.000134 -0.01 117.91 |
|
87. A(C 1,C 0,H 43) 121.53 -0.000484 0.04 121.57 |
|
88. A(C 0,C 1,C 2) 118.84 0.001237 0.01 118.85 |
|
89. A(C 0,C 1,H 44) 122.61 -0.000405 -0.01 122.60 |
|
90. A(C 2,C 1,H 44) 118.55 -0.000860 -0.01 118.54 |
|
91. A(C 33,C 2,H 45) 102.45 0.001534 -0.27 102.18 |
|
92. A(C 3,C 2,C 33) 113.62 -0.000296 0.17 113.79 |
|
93. A(C 1,C 2,H 45) 109.17 0.000542 0.11 109.28 |
|
94. A(C 1,C 2,C 33) 107.92 -0.002731 0.24 108.15 |
|
95. A(C 1,C 2,C 3) 115.75 0.005322 -0.20 115.55 |
|
96. A(C 3,C 2,H 45) 107.04 -0.004776 -0.05 106.99 |
|
97. A(C 2,C 3,C 4) 108.76 0.003730 0.06 108.83 |
|
98. A(C 4,C 3,H 46) 113.43 -0.003989 0.12 113.56 |
|
99. A(C 2,C 3,H 47) 110.86 -0.000824 0.18 111.04 |
|
100. A(C 4,C 3,H 47) 106.74 0.000726 -0.12 106.63 |
|
101. A(C 2,C 3,H 46) 108.74 -0.000747 -0.23 108.52 |
|
102. A(H 46,C 3,H 47) 108.31 0.001082 -0.02 108.29 |
|
103. A(C 3,C 4,H 48) 112.55 0.000067 0.28 112.84 |
|
104. A(C 3,C 4,H 49) 110.38 0.001276 -0.15 110.22 |
|
105. A(C 5,C 4,H 48) 117.30 0.013385 0.29 117.59 |
|
106. A(C 3,C 4,C 5) 103.01 -0.009210 0.02 103.03 |
|
107. A(H 48,C 4,H 49) 110.93 0.001358 -0.05 110.88 |
|
108. A(C 5,C 4,H 49) 101.93 -0.008149 -0.52 101.41 |
|
109. A(C 4,C 5,C 6) 119.27 -0.004238 -0.48 118.78 |
|
110. A(C 4,C 5,C 32) 123.27 -0.000892 0.71 123.98 |
|
111. A(C 6,C 5,C 32) 113.61 0.004017 0.36 113.97 |
|
112. A(C 7,C 6,C 35) 117.15 -0.001142 0.02 117.17 |
|
113. A(C 5,C 6,C 35) 118.78 0.008753 0.26 119.04 |
|
114. A(C 5,C 6,C 7) 123.63 -0.007688 -0.17 123.46 |
|
115. A(C 6,C 7,H 51) 116.97 0.011707 -0.15 116.82 |
|
116. A(C 8,C 7,H 50) 109.00 0.001012 0.19 109.19 |
|
117. A(C 6,C 7,H 50) 109.69 -0.001034 0.02 109.71 |
|
118. A(C 6,C 7,C 8) 99.38 -0.014628 0.22 99.59 |
|
119. A(H 50,C 7,H 51) 108.93 -0.002287 0.02 108.95 |
|
120. A(C 8,C 7,H 51) 112.41 0.004201 -0.26 112.14 |
|
121. A(C 7,C 8,C 9) 112.36 0.006908 0.05 112.40 |
|
122. A(C 9,C 8,H 52) 108.68 -0.001157 -0.07 108.61 |
|
123. A(C 7,C 8,H 52) 110.83 -0.006068 0.03 110.86 |
|
124. A(C 9,C 8,H 53) 109.70 -0.001422 -0.01 109.69 |
|
125. A(H 52,C 8,H 53) 107.71 0.001493 -0.05 107.66 |
|
126. A(C 7,C 8,H 53) 107.45 0.000083 0.05 107.50 |
|
127. A(C 8,C 9,H 55) 110.15 0.003956 -0.17 109.99 |
|
128. A(C 10,C 9,H 55) 114.12 0.000543 -0.30 113.82 |
|
129. A(C 8,C 9,C 10) 112.91 -0.002041 0.09 113.00 |
|
130. A(C 10,C 9,H 54) 105.18 0.001407 0.34 105.53 |
|
131. A(C 8,C 9,H 54) 106.36 -0.005020 0.19 106.55 |
|
132. A(H 54,C 9,H 55) 107.55 0.000644 -0.11 107.44 |
|
133. A(C 11,C 10,C 35) 119.07 -0.000695 -0.08 118.99 |
|
134. A(C 9,C 10,C 35) 116.27 -0.010781 0.03 116.30 |
|
135. A(C 9,C 10,C 11) 124.57 0.011510 0.12 124.68 |
|
136. A(C 10,C 11,C 37) 119.23 -0.006054 -0.09 119.14 |
|
137. A(C 12,C 11,C 37) 120.91 -0.001543 0.02 120.93 |
|
138. A(C 10,C 11,C 12) 117.63 0.006903 -0.12 117.51 |
|
139. A(H 56,C 12,H 57) 107.63 0.001289 -0.05 107.58 |
|
140. A(C 13,C 12,H 57) 107.89 -0.002273 -0.01 107.88 |
|
141. A(C 11,C 12,C 13) 116.08 0.001438 -0.05 116.03 |
|
142. A(C 11,C 12,H 57) 110.39 0.001394 -0.06 110.32 |
|
143. A(C 13,C 12,H 56) 108.83 -0.000877 0.09 108.91 |
|
144. A(C 11,C 12,H 56) 105.73 -0.000903 0.09 105.81 |
|
145. A(C 12,C 13,C 14) 115.57 -0.000693 -0.03 115.53 |
|
146. A(H 58,C 13,H 59) 106.41 -0.000097 0.01 106.42 |
|
147. A(C 12,C 13,H 59) 108.51 -0.000074 0.04 108.55 |
|
148. A(C 14,C 13,H 59) 109.41 0.000687 0.07 109.48 |
|
149. A(C 14,C 13,H 58) 106.52 -0.000309 -0.04 106.48 |
|
150. A(C 12,C 13,H 58) 110.04 0.000532 -0.05 109.99 |
|
151. A(C 13,C 14,C 15) 117.58 -0.000070 0.06 117.64 |
|
152. A(C 15,C 14,C 38) 119.91 0.001219 -0.01 119.91 |
|
153. A(C 13,C 14,C 38) 122.45 -0.001132 -0.06 122.39 |
|
154. A(C 14,C 15,C 16) 120.56 -0.001464 -0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.16 0.000697 0.00 120.16 |
|
156. A(C 14,C 15,H 60) 119.28 0.000766 0.00 119.28 |
|
157. A(C 15,C 16,H 61) 120.14 0.000866 -0.01 120.13 |
|
158. A(C 17,C 16,H 61) 119.16 0.000255 -0.00 119.16 |
|
159. A(C 15,C 16,C 17) 120.68 -0.001128 0.01 120.69 |
|
160. A(C 18,C 17,C 39) 123.62 0.001491 -0.04 123.58 |
|
161. A(C 16,C 17,C 39) 119.54 0.000784 0.00 119.54 |
|
162. A(C 16,C 17,C 18) 116.83 -0.002275 0.04 116.87 |
|
163. A(C 19,C 18,H 62) 109.83 0.000312 0.07 109.90 |
|
164. A(C 19,C 18,H 63) 109.20 -0.000319 -0.06 109.14 |
|
165. A(H 62,C 18,H 63) 106.28 0.000022 0.01 106.28 |
|
166. A(C 17,C 18,H 63) 107.52 -0.000147 -0.01 107.51 |
|
167. A(C 17,C 18,H 62) 107.45 0.000080 0.03 107.49 |
|
168. A(C 17,C 18,C 19) 116.10 0.000047 -0.03 116.07 |
|
169. A(C 20,C 19,H 65) 107.70 0.000257 0.09 107.79 |
|
170. A(C 20,C 19,H 64) 107.42 -0.000057 -0.09 107.33 |
|
171. A(C 18,C 19,C 20) 116.00 -0.000232 0.01 116.01 |
|
172. A(C 18,C 19,H 64) 109.31 -0.000244 -0.02 109.29 |
|
173. A(H 64,C 19,H 65) 106.17 -0.000177 0.00 106.17 |
|
174. A(C 18,C 19,H 65) 109.77 0.000446 0.01 109.78 |
|
175. A(C 19,C 20,C 21) 116.73 -0.004631 0.01 116.74 |
|
176. A(C 21,C 20,C 40) 119.87 0.002222 -0.03 119.84 |
|
177. A(C 19,C 20,C 40) 123.40 0.002409 0.03 123.42 |
|
178. A(C 20,C 21,C 22) 122.15 0.000167 0.01 122.16 |
|
179. A(C 22,C 21,H 66) 118.21 -0.000036 -0.01 118.20 |
|
180. A(C 20,C 21,H 66) 119.62 -0.000139 0.00 119.62 |
|
181. A(C 21,C 22,C 23) 119.88 -0.005605 0.01 119.89 |
|
182. A(C 23,C 22,C 42) 121.12 0.004819 -0.04 121.08 |
|
183. A(C 21,C 22,C 42) 118.92 0.000750 0.03 118.95 |
|
184. A(C 22,C 23,C 24) 120.58 -0.001043 0.00 120.59 |
|
185. A(C 24,C 23,H 67) 119.86 0.000621 0.01 119.88 |
|
186. A(C 22,C 23,H 67) 119.37 0.000315 0.03 119.40 |
|
187. A(C 23,C 24,C 29) 119.62 0.000134 0.01 119.63 |
|
188. A(C 23,C 24,C 25) 120.71 -0.001993 -0.03 120.68 |
|
189. A(C 25,C 24,C 29) 119.47 0.001761 0.03 119.50 |
|
190. A(C 24,C 25,C 26) 120.47 -0.001123 -0.02 120.44 |
|
191. A(C 26,C 25,H 68) 120.87 0.000353 0.03 120.90 |
|
192. A(C 24,C 25,H 68) 118.56 0.000702 0.00 118.56 |
|
193. A(C 25,C 26,C 27) 120.41 -0.000464 0.01 120.42 |
|
194. A(C 27,C 26,H 69) 119.46 0.001475 -0.04 119.42 |
|
195. A(C 25,C 26,H 69) 120.12 -0.001022 0.03 120.15 |
|
196. A(C 26,C 27,C 28) 119.37 -0.000716 0.05 119.42 |
|
197. A(C 0,C 27,C 28) 118.36 -0.004262 0.11 118.47 |
|
198. A(C 0,C 27,C 26) 122.15 0.004902 -0.12 122.02 |
|
199. A(C 29,C 28,C 33) 122.07 -0.003186 -0.07 122.01 |
|
200. A(C 27,C 28,C 33) 116.70 0.001643 0.16 116.86 |
|
201. A(C 27,C 28,C 29) 120.79 0.001188 -0.05 120.74 |
|
202. A(C 28,C 29,C 30) 120.79 -0.001717 0.02 120.82 |
|
203. A(C 24,C 29,C 30) 120.37 0.002520 -0.02 120.35 |
|
204. A(C 24,C 29,C 28) 118.28 -0.001103 -0.00 118.28 |
|
205. A(C 31,C 30,C 42) 119.78 -0.001921 -0.01 119.77 |
|
206. A(C 29,C 30,C 42) 118.38 -0.003497 0.02 118.40 |
|
207. A(C 29,C 30,C 31) 121.31 0.005392 -0.04 121.27 |
|
208. A(C 32,C 31,C 34) 121.60 0.005913 -0.03 121.57 |
|
209. A(C 30,C 31,C 34) 118.11 0.000447 -0.07 118.05 |
|
210. A(C 30,C 31,C 32) 119.43 -0.006591 0.06 119.49 |
|
211. A(C 31,C 32,C 33) 123.07 0.006475 0.01 123.08 |
|
212. A(C 5,C 32,C 33) 117.36 0.003434 0.25 117.60 |
|
213. A(C 5,C 32,C 31) 111.48 -0.014271 0.19 111.68 |
|
214. A(C 28,C 33,C 32) 112.72 -0.000671 0.03 112.76 |
|
215. A(C 2,C 33,C 32) 109.82 -0.002776 -0.36 109.45 |
|
216. A(C 2,C 33,C 28) 105.71 -0.002342 0.12 105.84 |
|
217. A(C 32,C 33,H 70) 108.80 -0.000947 0.03 108.83 |
|
218. A(C 28,C 33,H 70) 108.25 0.002491 -0.08 108.17 |
|
219. A(C 2,C 33,H 70) 111.54 0.004438 0.26 111.80 |
|
220. A(C 35,C 34,C 36) 117.29 -0.004103 -0.07 117.22 |
|
221. A(C 31,C 34,C 36) 121.08 -0.003077 0.09 121.17 |
|
222. A(C 31,C 34,C 35) 121.51 0.007265 0.03 121.53 |
|
223. A(C 10,C 35,C 34) 122.12 0.007482 0.19 122.31 |
|
224. A(C 6,C 35,C 34) 110.75 -0.020863 0.05 110.79 |
|
225. A(C 6,C 35,C 10) 124.17 0.012173 -0.03 124.14 |
|
226. A(C 37,C 36,C 41) 120.17 -0.002825 0.02 120.19 |
|
227. A(C 34,C 36,C 41) 119.43 -0.001646 -0.02 119.41 |
|
228. A(C 34,C 36,C 37) 120.26 0.004288 -0.03 120.23 |
|
229. A(C 36,C 37,C 38) 118.62 -0.000817 0.03 118.65 |
|
230. A(C 11,C 37,C 38) 121.32 0.002509 0.00 121.32 |
|
231. A(C 11,C 37,C 36) 119.75 -0.001819 0.05 119.80 |
|
232. A(C 37,C 38,C 39) 120.29 0.000140 -0.01 120.28 |
|
233. A(C 14,C 38,C 39) 119.32 0.000305 0.02 119.34 |
|
234. A(C 14,C 38,C 37) 120.27 -0.000496 0.02 120.29 |
|
235. A(C 38,C 39,C 40) 120.15 0.001162 -0.01 120.13 |
|
236. A(C 17,C 39,C 40) 119.85 -0.001463 0.05 119.90 |
|
237. A(C 17,C 39,C 38) 119.84 0.000269 -0.02 119.83 |
|
238. A(C 39,C 40,C 41) 119.95 0.002411 -0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.76 -0.000148 0.01 119.77 |
|
240. A(C 20,C 40,C 39) 120.19 -0.002272 -0.00 120.19 |
|
241. A(C 40,C 41,C 42) 120.39 -0.003298 0.05 120.44 |
|
242. A(C 36,C 41,C 42) 119.02 0.003306 -0.05 118.97 |
|
243. A(C 36,C 41,C 40) 120.48 -0.000070 -0.00 120.48 |
|
244. A(C 30,C 42,C 41) 121.89 0.002814 0.05 121.93 |
|
245. A(C 22,C 42,C 41) 118.73 0.000210 -0.07 118.66 |
|
246. A(C 22,C 42,C 30) 119.37 -0.003038 0.02 119.39 |
|
247. D(C 2,C 1,C 0,C 27) 0.87 0.000731 -0.27 0.61 |
|
248. D(H 44,C 1,C 0,C 27) -178.29 0.003092 -0.75 -179.04 |
|
249. D(H 44,C 1,C 0,H 43) -2.89 0.000173 -0.48 -3.36 |
|
250. D(C 2,C 1,C 0,H 43) 176.27 -0.002189 0.01 176.29 |
|
251. D(C 3,C 2,C 1,H 44) -11.27 0.003270 0.70 -10.57 |
|
252. D(C 33,C 2,C 1,C 0) 40.96 0.004077 -0.04 40.92 |
|
253. D(C 33,C 2,C 1,H 44) -139.85 0.001815 0.43 -139.42 |
|
254. D(H 45,C 2,C 1,H 44) 109.53 0.001123 0.58 110.11 |
|
255. D(H 45,C 2,C 1,C 0) -69.67 0.003384 0.11 -69.56 |
|
256. D(C 3,C 2,C 1,C 0) 169.53 0.005532 0.24 169.77 |
|
257. D(H 46,C 3,C 2,C 33) 170.36 -0.002735 -0.58 169.78 |
|
258. D(C 4,C 3,C 2,C 33) -65.67 -0.005755 -0.53 -66.20 |
|
259. D(C 4,C 3,C 2,C 1) 168.61 -0.006321 -0.84 167.78 |
|
260. D(H 47,C 3,C 2,C 33) 51.39 -0.003104 -0.53 50.87 |
|
261. D(H 46,C 3,C 2,C 1) 44.64 -0.003301 -0.89 43.76 |
|
262. D(H 47,C 3,C 2,H 45) 163.74 -0.004266 -0.80 162.93 |
|
263. D(C 4,C 3,C 2,H 45) 46.67 -0.006917 -0.81 45.86 |
|
264. D(H 47,C 3,C 2,C 1) -74.32 -0.003669 -0.83 -75.15 |
|
265. D(H 46,C 3,C 2,H 45) -77.30 -0.003898 -0.85 -78.16 |
|
266. D(H 48,C 4,C 3,C 2) -66.67 -0.003141 -1.35 -68.03 |
|
267. D(C 5,C 4,C 3,C 2) 60.60 0.007085 -0.81 59.79 |
|
268. D(H 48,C 4,C 3,H 47) 173.67 -0.004585 -1.54 172.13 |
|
269. D(H 49,C 4,C 3,C 2) 168.79 -0.005938 -1.42 167.38 |
|
270. D(H 49,C 4,C 3,H 46) -70.07 -0.006863 -1.57 -71.64 |
|
271. D(H 49,C 4,C 3,H 47) 49.13 -0.007382 -1.60 47.53 |
|
272. D(C 5,C 4,C 3,H 46) -178.26 0.006160 -0.97 -179.23 |
|
273. D(C 5,C 4,C 3,H 47) -59.05 0.005641 -1.00 -60.05 |
|
274. D(H 48,C 4,C 3,H 46) 54.47 -0.004066 -1.51 52.95 |
|
275. D(C 6,C 5,C 4,H 48) -82.75 -0.001491 0.54 -82.21 |
|
276. D(C 6,C 5,C 4,H 49) 38.58 0.001759 0.23 38.81 |
|
277. D(C 6,C 5,C 4,C 3) 153.04 -0.002820 -0.03 153.01 |
|
278. D(C 32,C 5,C 4,H 48) 73.72 -0.003865 2.23 75.95 |
|
279. D(C 32,C 5,C 4,H 49) -164.96 -0.000615 1.92 -163.03 |
|
280. D(C 32,C 5,C 4,C 3) -50.50 -0.005194 1.66 -48.83 |
|
281. D(C 35,C 6,C 5,C 4) 100.29 -0.023482 2.53 102.82 |
|
282. D(C 35,C 6,C 5,C 32) -58.34 -0.020433 0.88 -57.46 |
|
283. D(C 7,C 6,C 5,C 4) -87.61 -0.024179 4.64 -82.97 |
|
284. D(C 7,C 6,C 5,C 32) 113.76 -0.021130 2.99 116.75 |
|
285. D(H 51,C 7,C 6,C 35) 64.50 -0.002426 0.12 64.62 |
|
286. D(H 50,C 7,C 6,C 5) 16.94 0.002705 -2.10 14.83 |
|
287. D(C 8,C 7,C 6,C 35) -56.67 -0.003290 0.37 -56.29 |
|
288. D(C 8,C 7,C 6,C 5) 131.12 -0.003341 -1.77 129.35 |
|
289. D(H 51,C 7,C 6,C 5) -107.72 -0.002477 -2.02 -109.74 |
|
290. D(H 50,C 7,C 6,C 35) -170.85 0.002756 0.04 -170.81 |
|
291. D(H 53,C 8,C 7,H 51) -177.82 -0.003269 -0.17 -178.00 |
|
292. D(H 53,C 8,C 7,H 50) 61.31 -0.003802 -0.15 61.15 |
|
293. D(H 52,C 8,C 7,H 51) 64.74 -0.001768 -0.16 64.58 |
|
294. D(H 52,C 8,C 7,C 6) -170.84 0.005161 -0.33 -171.17 |
|
295. D(H 52,C 8,C 7,H 50) -56.13 -0.002300 -0.14 -56.27 |
|
296. D(C 9,C 8,C 7,H 51) -57.06 -0.000762 -0.13 -57.19 |
|
297. D(H 53,C 8,C 7,C 6) -53.41 0.003659 -0.34 -53.75 |
|
298. D(C 9,C 8,C 7,H 50) -177.94 -0.001294 -0.11 -178.05 |
|
299. D(C 9,C 8,C 7,C 6) 67.35 0.006167 -0.30 67.05 |
|
300. D(H 55,C 9,C 8,H 53) -52.97 -0.002197 1.61 -51.36 |
|
301. D(H 55,C 9,C 8,C 7) -172.42 -0.005787 1.52 -170.90 |
|
302. D(H 55,C 9,C 8,H 52) 64.55 -0.001877 1.51 66.06 |
|
303. D(H 54,C 9,C 8,H 52) -51.71 -0.001867 1.61 -50.09 |
|
304. D(H 54,C 9,C 8,H 53) -169.23 -0.002187 1.72 -167.51 |
|
305. D(C 10,C 9,C 8,H 53) 75.91 0.000200 1.14 77.06 |
|
306. D(H 54,C 9,C 8,C 7) 71.32 -0.005778 1.63 72.95 |
|
307. D(C 10,C 9,C 8,H 52) -166.56 0.000520 1.04 -165.53 |
|
308. D(C 10,C 9,C 8,C 7) -43.54 -0.003391 1.06 -42.48 |
|
309. D(C 11,C 10,C 9,C 8) 178.98 -0.006945 -0.52 178.46 |
|
310. D(C 11,C 10,C 9,H 54) 63.42 -0.000754 -1.00 62.42 |
|
311. D(C 35,C 10,C 9,H 55) 129.46 -0.003294 -2.21 127.25 |
|
312. D(C 35,C 10,C 9,C 8) 2.66 -0.007493 -1.80 0.86 |
|
313. D(C 11,C 10,C 9,H 55) -54.21 -0.002746 -0.93 -55.14 |
|
314. D(C 35,C 10,C 9,H 54) -112.90 -0.001302 -2.28 -115.19 |
|
315. D(C 37,C 11,C 10,C 35) -5.30 -0.000543 -1.45 -6.75 |
|
316. D(C 37,C 11,C 10,C 9) 178.47 -0.000780 -2.80 175.67 |
|
317. D(C 12,C 11,C 10,C 35) -168.52 0.002237 -0.90 -169.41 |
|
318. D(C 12,C 11,C 10,C 9) 15.25 0.001999 -2.25 13.01 |
|
319. D(H 57,C 12,C 11,C 37) 143.12 -0.000114 -0.27 142.85 |
|
320. D(H 57,C 12,C 11,C 10) -53.96 -0.003703 -0.86 -54.82 |
|
321. D(H 56,C 12,C 11,C 37) -100.75 0.001595 -0.32 -101.07 |
|
322. D(H 56,C 12,C 11,C 10) 62.17 -0.001993 -0.91 61.26 |
|
323. D(C 13,C 12,C 11,C 37) 19.98 0.000703 -0.17 19.82 |
|
324. D(C 13,C 12,C 11,C 10) -177.10 -0.002885 -0.76 -177.85 |
|
325. D(H 59,C 13,C 12,H 56) -25.04 -0.000598 -0.63 -25.66 |
|
326. D(H 58,C 13,C 12,H 57) -24.58 -0.000905 -0.66 -25.24 |
|
327. D(H 58,C 13,C 12,H 56) -141.09 -0.000732 -0.64 -141.73 |
|
328. D(H 58,C 13,C 12,C 11) 99.85 0.000142 -0.79 99.07 |
|
329. D(H 59,C 13,C 12,C 11) -144.09 0.000277 -0.77 -144.87 |
|
330. D(C 14,C 13,C 12,H 57) -145.24 -0.000419 -0.55 -145.80 |
|
331. D(C 14,C 13,C 12,H 56) 98.25 -0.000246 -0.53 97.72 |
|
332. D(H 59,C 13,C 12,H 57) 91.47 -0.000771 -0.65 90.82 |
|
333. D(C 14,C 13,C 12,C 11) -20.81 0.000629 -0.68 -21.49 |
|
334. D(C 38,C 14,C 13,H 58) -110.57 -0.001740 1.23 -109.34 |
|
335. D(C 38,C 14,C 13,H 59) 134.79 -0.001800 1.20 135.99 |
|
336. D(C 15,C 14,C 13,H 58) 66.75 -0.001293 1.12 67.87 |
|
337. D(C 15,C 14,C 13,H 59) -47.89 -0.001353 1.09 -46.80 |
|
338. D(C 38,C 14,C 13,C 12) 11.98 -0.001744 1.12 13.10 |
|
339. D(C 15,C 14,C 13,C 12) -170.70 -0.001297 1.01 -169.69 |
|
340. D(H 60,C 15,C 14,C 38) 179.11 0.000152 0.12 179.22 |
|
341. D(H 60,C 15,C 14,C 13) 1.71 -0.000219 0.23 1.94 |
|
342. D(C 16,C 15,C 14,C 38) -1.78 0.000047 0.13 -1.64 |
|
343. D(C 16,C 15,C 14,C 13) -179.17 -0.000323 0.24 -178.93 |
|
344. D(H 61,C 16,C 15,C 14) -178.97 -0.000174 -0.04 -179.01 |
|
345. D(C 17,C 16,C 15,H 60) -178.21 -0.000009 0.06 -178.15 |
|
346. D(C 17,C 16,C 15,C 14) 2.68 0.000097 0.04 2.73 |
|
347. D(H 61,C 16,C 15,H 60) 0.14 -0.000280 -0.02 0.12 |
|
348. D(C 39,C 17,C 16,H 61) -178.54 0.000052 -0.11 -178.64 |
|
349. D(C 39,C 17,C 16,C 15) -0.18 -0.000206 -0.19 -0.36 |
|
350. D(C 18,C 17,C 16,H 61) 2.23 0.000029 -0.02 2.21 |
|
351. D(C 18,C 17,C 16,C 15) -179.41 -0.000229 -0.10 -179.51 |
|
352. D(H 63,C 18,C 17,C 39) 133.40 -0.000275 0.87 134.27 |
|
353. D(H 62,C 18,C 17,C 39) -112.56 -0.000282 0.89 -111.67 |
|
354. D(H 62,C 18,C 17,C 16) 66.64 -0.000266 0.80 67.44 |
|
355. D(H 63,C 18,C 17,C 16) -47.40 -0.000258 0.78 -46.61 |
|
356. D(C 19,C 18,C 17,C 39) 10.81 0.000225 0.98 11.79 |
|
357. D(C 19,C 18,C 17,C 16) -169.99 0.000241 0.89 -169.10 |
|
358. D(H 65,C 19,C 18,H 63) 110.71 0.000147 -2.24 108.47 |
|
359. D(H 65,C 19,C 18,C 17) -127.59 -0.000266 -2.32 -129.91 |
|
360. D(H 64,C 19,C 18,H 63) -5.37 0.000247 -2.23 -7.60 |
|
361. D(H 64,C 19,C 18,H 62) -121.54 0.000227 -2.24 -123.78 |
|
362. D(H 64,C 19,C 18,C 17) 116.34 -0.000166 -2.32 114.02 |
|
363. D(C 20,C 19,C 18,H 63) -126.96 0.000679 -2.11 -129.07 |
|
364. D(H 65,C 19,C 18,H 62) -5.47 0.000127 -2.25 -7.72 |
|
365. D(C 20,C 19,C 18,H 62) 116.86 0.000659 -2.12 114.75 |
|
366. D(C 20,C 19,C 18,C 17) -5.26 0.000266 -2.19 -7.45 |
|
367. D(C 40,C 20,C 19,H 65) 121.45 0.000285 2.36 123.81 |
|
368. D(C 40,C 20,C 19,H 64) -124.57 0.000177 2.36 -122.20 |
|
369. D(C 40,C 20,C 19,C 18) -1.97 -0.000344 2.27 0.30 |
|
370. D(C 21,C 20,C 19,H 65) -58.52 0.000104 1.95 -56.57 |
|
371. D(C 21,C 20,C 19,H 64) 55.46 -0.000004 1.95 57.42 |
|
372. D(C 21,C 20,C 19,C 18) 178.06 -0.000526 1.86 179.92 |
|
373. D(C 22,C 21,C 20,C 19) 175.94 -0.000825 0.51 176.46 |
|
374. D(H 66,C 21,C 20,C 40) 177.52 -0.000655 -0.01 177.51 |
|
375. D(H 66,C 21,C 20,C 19) -2.51 -0.000481 0.39 -2.13 |
|
376. D(C 22,C 21,C 20,C 40) -4.03 -0.000999 0.12 -3.91 |
|
377. D(C 42,C 22,C 21,H 66) -178.14 0.000407 0.36 -177.78 |
|
378. D(C 42,C 22,C 21,C 20) 3.38 0.000748 0.24 3.62 |
|
379. D(C 23,C 22,C 21,H 66) 5.19 0.000952 0.36 5.55 |
|
380. D(C 23,C 22,C 21,C 20) -173.29 0.001293 0.23 -173.06 |
|
381. D(H 67,C 23,C 22,C 42) 179.82 0.000540 0.12 179.94 |
|
382. D(H 67,C 23,C 22,C 21) -3.58 -0.000166 0.13 -3.46 |
|
383. D(C 24,C 23,C 22,C 42) -5.06 -0.000869 0.04 -5.02 |
|
384. D(C 24,C 23,C 22,C 21) 171.54 -0.001574 0.04 171.58 |
|
385. D(C 29,C 24,C 23,H 67) -178.21 -0.000524 0.10 -178.11 |
|
386. D(C 29,C 24,C 23,C 22) 6.69 0.000907 0.17 6.87 |
|
387. D(C 25,C 24,C 23,H 67) 6.90 0.000662 0.08 6.98 |
|
388. D(C 25,C 24,C 23,C 22) -168.20 0.002093 0.15 -168.04 |
|
389. D(H 68,C 25,C 24,C 29) 174.80 -0.000681 -0.06 174.74 |
|
390. D(H 68,C 25,C 24,C 23) -10.31 -0.001947 -0.04 -10.35 |
|
391. D(C 26,C 25,C 24,C 29) -8.93 -0.001870 0.12 -8.81 |
|
392. D(C 26,C 25,C 24,C 23) 165.97 -0.003136 0.14 166.11 |
|
393. D(H 69,C 26,C 25,H 68) 3.26 0.000509 0.19 3.46 |
|
394. D(H 69,C 26,C 25,C 24) -172.92 0.001715 0.01 -172.91 |
|
395. D(C 27,C 26,C 25,H 68) -177.85 -0.000195 0.27 -177.57 |
|
396. D(C 27,C 26,C 25,C 24) 5.97 0.001011 0.09 6.05 |
|
397. D(C 28,C 27,C 26,H 69) -177.12 -0.000202 -0.11 -177.23 |
|
398. D(C 28,C 27,C 26,C 25) 3.98 0.000525 -0.19 3.79 |
|
399. D(C 0,C 27,C 26,H 69) 6.93 0.001254 -0.73 6.21 |
|
400. D(C 0,C 27,C 26,C 25) -171.96 0.001981 -0.81 -172.77 |
|
401. D(C 28,C 27,C 0,H 43) 165.16 0.000591 -0.12 165.04 |
|
402. D(C 28,C 27,C 0,C 1) -19.28 -0.002253 0.16 -19.13 |
|
403. D(C 26,C 27,C 0,H 43) -18.86 -0.000717 0.49 -18.37 |
|
404. D(C 26,C 27,C 0,C 1) 156.70 -0.003561 0.77 157.47 |
|
405. D(C 33,C 28,C 27,C 26) 176.24 0.001088 -0.27 175.96 |
|
406. D(C 33,C 28,C 27,C 0) -7.66 0.000055 0.31 -7.35 |
|
407. D(C 29,C 28,C 27,C 26) -11.13 -0.002177 0.09 -11.04 |
|
408. D(C 29,C 28,C 27,C 0) 164.97 -0.003210 0.67 165.64 |
|
409. D(C 30,C 29,C 28,C 33) 8.80 0.000477 0.51 9.32 |
|
410. D(C 30,C 29,C 28,C 27) -163.43 0.003537 0.12 -163.31 |
|
411. D(C 24,C 29,C 28,C 33) -179.72 -0.001582 0.52 -179.21 |
|
412. D(C 24,C 29,C 28,C 27) 8.05 0.001478 0.12 8.17 |
|
413. D(C 30,C 29,C 24,C 25) 173.38 -0.001933 -0.21 173.17 |
|
414. D(C 30,C 29,C 24,C 23) -1.57 -0.000570 -0.23 -1.80 |
|
415. D(C 28,C 29,C 24,C 25) 1.87 0.000490 -0.22 1.66 |
|
416. D(C 28,C 29,C 24,C 23) -173.08 0.001853 -0.24 -173.32 |
|
417. D(C 42,C 30,C 29,C 28) 166.17 -0.002500 0.09 166.26 |
|
418. D(C 42,C 30,C 29,C 24) -5.12 -0.000080 0.09 -5.04 |
|
419. D(C 31,C 30,C 29,C 28) -5.43 -0.002117 0.37 -5.06 |
|
420. D(C 31,C 30,C 29,C 24) -176.72 0.000303 0.36 -176.36 |
|
421. D(C 34,C 31,C 30,C 42) -3.57 -0.000338 -0.02 -3.60 |
|
422. D(C 34,C 31,C 30,C 29) 167.91 -0.000844 -0.29 167.61 |
|
423. D(C 32,C 31,C 30,C 42) -173.15 0.000406 0.04 -173.11 |
|
424. D(C 32,C 31,C 30,C 29) -1.67 -0.000100 -0.23 -1.90 |
|
425. D(C 33,C 32,C 31,C 34) -163.82 0.004897 -0.70 -164.52 |
|
426. D(C 33,C 32,C 31,C 30) 5.38 0.003477 -0.77 4.61 |
|
427. D(C 5,C 32,C 31,C 34) -16.09 -0.002626 0.22 -15.88 |
|
428. D(C 5,C 32,C 31,C 30) 153.11 -0.004047 0.14 153.25 |
|
429. D(C 33,C 32,C 5,C 6) -165.60 -0.000240 -0.08 -165.68 |
|
430. D(C 33,C 32,C 5,C 4) 36.75 0.003698 -1.52 35.23 |
|
431. D(C 31,C 32,C 5,C 6) 44.65 0.005286 -0.84 43.81 |
|
432. D(C 31,C 32,C 5,C 4) -113.01 0.009225 -2.28 -115.28 |
|
433. D(H 70,C 33,C 32,C 5) 91.78 0.006386 0.63 92.41 |
|
434. D(C 28,C 33,C 32,C 31) -2.15 -0.004585 1.51 -0.65 |
|
435. D(C 28,C 33,C 32,C 5) -148.14 0.008444 0.57 -147.57 |
|
436. D(C 2,C 33,C 32,C 5) -30.56 0.003260 0.52 -30.04 |
|
437. D(H 70,C 33,C 28,C 29) 115.43 0.002021 -1.35 114.08 |
|
438. D(H 70,C 33,C 28,C 27) -72.04 -0.000935 -0.98 -73.02 |
|
439. D(C 32,C 33,C 28,C 29) -4.96 0.001938 -1.36 -6.32 |
|
440. D(C 32,C 33,C 28,C 27) 167.57 -0.001018 -0.99 166.57 |
|
441. D(C 2,C 33,C 28,C 29) -124.94 0.007226 -1.02 -125.96 |
|
442. D(C 2,C 33,C 28,C 27) 47.59 0.004270 -0.65 46.94 |
|
443. D(H 70,C 33,C 2,H 45) 170.37 -0.000277 0.70 171.07 |
|
444. D(H 70,C 33,C 2,C 3) -74.54 -0.005146 0.55 -73.99 |
|
445. D(H 70,C 33,C 2,C 1) 55.23 -0.000513 0.61 55.85 |
|
446. D(C 32,C 33,C 2,H 45) -68.94 -0.000438 0.66 -68.27 |
|
447. D(C 32,C 33,C 2,C 3) 46.16 -0.005306 0.51 46.67 |
|
448. D(C 2,C 33,C 32,C 31) 115.43 -0.009770 1.45 116.88 |
|
449. D(C 32,C 33,C 2,C 1) 175.93 -0.000673 0.57 176.50 |
|
450. D(C 28,C 33,C 2,H 45) 52.93 -0.004187 0.59 53.52 |
|
451. D(C 28,C 33,C 2,C 3) 168.02 -0.009056 0.43 168.46 |
|
452. D(H 70,C 33,C 32,C 31) -122.23 -0.006644 1.56 -120.67 |
|
453. D(C 28,C 33,C 2,C 1) -62.20 -0.004422 0.50 -61.71 |
|
454. D(C 36,C 34,C 31,C 32) 178.23 -0.001713 -0.00 178.23 |
|
455. D(C 36,C 34,C 31,C 30) 8.89 0.000434 0.05 8.94 |
|
456. D(C 35,C 34,C 31,C 32) -5.82 -0.000422 0.71 -5.11 |
|
457. D(C 35,C 34,C 31,C 30) -175.16 0.001725 0.76 -174.40 |
|
458. D(C 10,C 35,C 34,C 31) -164.15 0.000688 -1.17 -165.32 |
|
459. D(C 6,C 35,C 34,C 36) 173.21 0.000137 0.03 173.24 |
|
460. D(C 6,C 35,C 34,C 31) -2.89 -0.001125 -0.65 -3.55 |
|
461. D(C 34,C 35,C 10,C 11) -8.53 -0.002976 1.46 -7.08 |
|
462. D(C 34,C 35,C 10,C 9) 168.00 -0.001957 2.69 170.69 |
|
463. D(C 6,C 35,C 10,C 11) -167.23 0.005410 0.84 -166.40 |
|
464. D(C 6,C 35,C 10,C 9) 9.30 0.006429 2.07 11.37 |
|
465. D(C 34,C 35,C 6,C 7) -139.22 0.007049 -2.03 -141.25 |
|
466. D(C 34,C 35,C 6,C 5) 33.39 0.005809 -0.02 33.37 |
|
467. D(C 10,C 35,C 6,C 7) 21.58 0.003945 -1.45 20.13 |
|
468. D(C 10,C 35,C 34,C 36) 11.95 0.001950 -0.48 11.47 |
|
469. D(C 10,C 35,C 6,C 5) -165.82 0.002706 0.56 -165.26 |
|
470. D(C 41,C 36,C 34,C 35) 173.81 -0.001684 -0.74 173.07 |
|
471. D(C 41,C 36,C 34,C 31) -10.07 -0.000000 -0.06 -10.13 |
|
472. D(C 37,C 36,C 34,C 35) -1.81 0.001192 -0.44 -2.25 |
|
473. D(C 37,C 36,C 34,C 31) 174.31 0.002876 0.24 174.55 |
|
474. D(C 38,C 37,C 36,C 34) 174.69 -0.002740 -0.31 174.38 |
|
475. D(C 11,C 37,C 36,C 41) 172.80 -0.001028 0.73 173.52 |
|
476. D(C 11,C 37,C 36,C 34) -11.61 -0.003870 0.42 -11.19 |
|
477. D(C 38,C 37,C 11,C 12) -8.67 -0.001135 0.68 -7.99 |
|
478. D(C 38,C 37,C 11,C 10) -171.32 0.000326 1.30 -170.02 |
|
479. D(C 36,C 37,C 11,C 12) 177.81 0.000251 -0.07 177.74 |
|
480. D(C 38,C 37,C 36,C 41) -0.90 0.000103 -0.00 -0.90 |
|
481. D(C 36,C 37,C 11,C 10) 15.15 0.001712 0.55 15.70 |
|
482. D(C 39,C 38,C 37,C 36) -4.12 -0.000009 0.07 -4.05 |
|
483. D(C 39,C 38,C 37,C 11) -177.72 0.001428 -0.67 -178.39 |
|
484. D(C 14,C 38,C 37,C 36) 171.97 -0.000864 0.45 172.42 |
|
485. D(C 14,C 38,C 37,C 11) -1.63 0.000573 -0.29 -1.92 |
|
486. D(C 39,C 38,C 14,C 15) -1.57 -0.000285 -0.17 -1.74 |
|
487. D(C 39,C 38,C 14,C 13) 175.69 0.000136 -0.28 175.41 |
|
488. D(C 37,C 38,C 14,C 15) -177.70 0.000567 -0.55 -178.25 |
|
489. D(C 37,C 38,C 14,C 13) -0.44 0.000989 -0.66 -1.10 |
|
490. D(C 40,C 39,C 38,C 14) -171.33 0.000768 -0.32 -171.65 |
|
491. D(C 17,C 39,C 38,C 37) -179.84 -0.000627 0.41 -179.43 |
|
492. D(C 17,C 39,C 38,C 14) 4.04 0.000251 0.02 4.06 |
|
493. D(C 40,C 39,C 17,C 18) -8.61 -0.000461 0.40 -8.22 |
|
494. D(C 40,C 39,C 17,C 16) 172.21 -0.000455 0.49 172.69 |
|
495. D(C 38,C 39,C 17,C 18) 176.00 -0.000068 0.06 176.07 |
|
496. D(C 40,C 39,C 38,C 37) 4.80 -0.000110 0.07 4.86 |
|
497. D(C 38,C 39,C 17,C 16) -3.17 -0.000062 0.15 -3.02 |
|
498. D(C 41,C 40,C 20,C 21) 0.95 -0.000002 -0.37 0.58 |
|
499. D(C 41,C 40,C 20,C 19) -179.02 -0.000187 -0.79 -179.81 |
|
500. D(C 39,C 40,C 20,C 21) -175.41 0.000078 -0.52 -175.93 |
|
501. D(C 39,C 40,C 20,C 19) 4.62 -0.000106 -0.94 3.68 |
|
502. D(C 41,C 40,C 39,C 38) -0.38 0.000199 -0.28 -0.65 |
|
503. D(C 41,C 40,C 39,C 17) -175.74 0.000636 -0.61 -176.36 |
|
504. D(C 20,C 40,C 39,C 38) 175.98 0.000025 -0.13 175.85 |
|
505. D(C 20,C 40,C 39,C 17) 0.61 0.000461 -0.46 0.15 |
|
506. D(C 42,C 41,C 40,C 39) 179.04 0.000685 0.43 179.46 |
|
507. D(C 42,C 41,C 40,C 20) 2.67 0.000937 0.28 2.94 |
|
508. D(C 36,C 41,C 40,C 39) -4.70 -0.000303 0.35 -4.35 |
|
509. D(C 36,C 41,C 40,C 20) 178.93 -0.000051 0.20 179.13 |
|
510. D(C 42,C 41,C 36,C 37) -178.36 -0.001390 -0.28 -178.65 |
|
511. D(C 42,C 41,C 36,C 34) 6.01 0.001167 0.02 6.03 |
|
512. D(C 40,C 41,C 36,C 37) 5.32 -0.000173 -0.21 5.12 |
|
513. D(C 40,C 41,C 36,C 34) -170.31 0.002384 0.09 -170.21 |
|
514. D(C 30,C 42,C 41,C 36) -0.83 -0.000783 0.01 -0.83 |
|
515. D(C 22,C 42,C 41,C 40) -3.24 -0.001095 0.08 -3.16 |
|
516. D(C 22,C 42,C 41,C 36) -179.56 -0.000000 0.15 -179.41 |
|
517. D(C 41,C 42,C 30,C 31) -0.24 0.000945 -0.00 -0.24 |
|
518. D(C 41,C 42,C 30,C 29) -171.97 0.000685 0.27 -171.70 |
|
519. D(C 22,C 42,C 30,C 31) 178.48 0.000199 -0.15 178.33 |
|
520. D(C 22,C 42,C 30,C 29) 6.75 -0.000061 0.12 6.87 |
|
521. D(C 41,C 42,C 22,C 23) 176.93 -0.000601 -0.32 176.61 |
|
522. D(C 41,C 42,C 22,C 21) 0.30 0.000312 -0.33 -0.03 |
|
523. D(C 30,C 42,C 22,C 23) -1.83 0.000086 -0.18 -2.01 |
|
524. D(C 30,C 42,C 41,C 40) 175.49 -0.001878 -0.07 175.42 |
|
525. D(C 30,C 42,C 22,C 21) -178.46 0.000999 -0.19 -178.65 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 32 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.930651 -2.301623 4.553285 |
|
C 5.856429 -1.479004 3.513904 |
|
C 7.121913 -0.912999 2.949037 |
|
C 6.979699 -0.182200 1.625622 |
|
C 8.266739 0.581200 1.345730 |
|
C 9.312469 -0.513949 1.308681 |
|
C 10.520653 -0.307484 0.511017 |
|
C 10.590034 -0.553807 -0.947049 |
|
C 11.200083 0.775782 -1.401387 |
|
C 12.642449 0.956341 -0.907601 |
|
C 12.830867 0.529490 0.514838 |
|
C 14.064365 0.560855 1.208956 |
|
C 15.199550 1.329301 0.578581 |
|
C 16.528738 1.298684 1.330755 |
|
C 16.438056 0.965135 2.788556 |
|
C 17.577946 1.137178 3.560415 |
|
C 17.567937 0.828279 4.901787 |
|
C 16.437543 0.287184 5.494823 |
|
C 16.516949 -0.006523 6.964975 |
|
C 15.370370 -0.833418 7.547308 |
|
C 14.218171 -1.104998 6.621519 |
|
C 13.186532 -1.843166 7.124690 |
|
C 12.021967 -2.102421 6.383852 |
|
C 10.942683 -2.734215 6.988862 |
|
C 9.727982 -2.842280 6.328801 |
|
C 8.567130 -3.251395 7.018874 |
|
C 7.339259 -3.090091 6.457727 |
|
C 7.216110 -2.632608 5.135978 |
|
C 8.369272 -2.419415 4.372277 |
|
C 9.627019 -2.432639 4.964869 |
|
C 10.762867 -1.876100 4.289636 |
|
C 10.665198 -1.395790 2.968585 |
|
C 9.440484 -1.499121 2.282424 |
|
C 8.168275 -2.017816 2.930570 |
|
C 11.781658 -0.592120 2.438364 |
|
C 11.710597 0.028180 1.158194 |
|
C 12.975507 -0.466354 3.141219 |
|
C 14.091960 0.223784 2.554204 |
|
C 15.280612 0.443279 3.364728 |
|
C 15.296172 0.061255 4.722731 |
|
C 14.168285 -0.646830 5.291815 |
|
C 13.050617 -0.941987 4.493815 |
|
C 11.945530 -1.644730 5.037237 |
|
H 5.042808 -2.688823 5.033097 |
|
H 4.918590 -1.196627 3.061963 |
|
H 7.554277 -0.193938 3.670446 |
|
H 6.096227 0.455930 1.675160 |
|
H 6.847746 -0.888210 0.798739 |
|
H 8.427259 1.411807 2.039934 |
|
H 8.282442 0.930953 0.308801 |
|
H 9.581918 -0.643673 -1.353469 |
|
H 11.183852 -1.414111 -1.275315 |
|
H 11.191760 0.855594 -2.489408 |
|
H 10.570958 1.579433 -1.004573 |
|
H 13.265355 0.275462 -1.503979 |
|
H 12.980958 1.970405 -1.111026 |
|
H 14.855091 2.367024 0.508342 |
|
H 15.380530 0.973245 -0.435326 |
|
H 17.196769 0.553089 0.881705 |
|
H 17.019732 2.266738 1.208413 |
|
H 18.472966 1.530564 3.100682 |
|
H 18.455133 0.980049 5.500148 |
|
H 16.588452 0.952000 7.488482 |
|
H 17.462374 -0.526348 7.146398 |
|
H 15.755827 -1.801598 7.880985 |
|
H 14.973558 -0.339791 8.439218 |
|
H 13.246617 -2.227447 8.133269 |
|
H 11.030961 -3.071221 8.010809 |
|
H 8.672188 -3.639721 8.021526 |
|
H 6.447602 -3.297915 7.033081 |
|
H 7.819415 -2.903224 2.372093 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.207306 -4.349437 8.604462 |
|
1 C 6.0000 0 12.011 11.067047 -2.794912 6.640317 |
|
2 C 6.0000 0 12.011 13.458466 -1.725317 5.572872 |
|
3 C 6.0000 0 12.011 13.189720 -0.344307 3.071981 |
|
4 C 6.0000 0 12.011 15.621873 1.098308 2.543062 |
|
5 C 6.0000 0 12.011 17.598016 -0.971223 2.473048 |
|
6 C 6.0000 0 12.011 19.881153 -0.581061 0.965682 |
|
7 C 6.0000 0 12.011 20.012265 -1.046543 -1.789663 |
|
8 C 6.0000 0 12.011 21.165090 1.466016 -2.648237 |
|
9 C 6.0000 0 12.011 23.890767 1.807222 -1.715116 |
|
10 C 6.0000 0 12.011 24.246826 1.000591 0.972904 |
|
11 C 6.0000 0 12.011 26.577798 1.059862 2.284596 |
|
12 C 6.0000 0 12.011 28.722988 2.512014 1.093359 |
|
13 C 6.0000 0 12.011 31.234788 2.454158 2.514763 |
|
14 C 6.0000 0 12.011 31.063424 1.823841 5.269606 |
|
15 C 6.0000 0 12.011 33.217504 2.148955 6.728209 |
|
16 C 6.0000 0 12.011 33.198590 1.565220 9.263035 |
|
17 C 6.0000 0 12.011 31.062454 0.542700 10.383711 |
|
18 C 6.0000 0 12.011 31.212510 -0.012328 13.161896 |
|
19 C 6.0000 0 12.011 29.045790 -1.574931 14.262345 |
|
20 C 6.0000 0 12.011 26.868449 -2.088144 12.512858 |
|
21 C 6.0000 0 12.011 24.918933 -3.483079 13.463712 |
|
22 C 6.0000 0 12.011 22.718226 -3.973000 12.063733 |
|
23 C 6.0000 0 12.011 20.678674 -5.166918 13.207035 |
|
24 C 6.0000 0 12.011 18.383222 -5.371130 11.959701 |
|
25 C 6.0000 0 12.011 16.189530 -6.144247 13.263749 |
|
26 C 6.0000 0 12.011 13.869190 -5.839425 12.203336 |
|
27 C 6.0000 0 12.011 13.636471 -4.974908 9.705591 |
|
28 C 6.0000 0 12.011 15.815631 -4.572032 8.262405 |
|
29 C 6.0000 0 12.011 18.192429 -4.597021 9.382243 |
|
30 C 6.0000 0 12.011 20.338871 -3.545316 8.106238 |
|
31 C 6.0000 0 12.011 20.154304 -2.637661 5.609813 |
|
32 C 6.0000 0 12.011 17.839929 -2.832929 4.313157 |
|
33 C 6.0000 0 12.011 15.435802 -3.813119 5.537976 |
|
34 C 6.0000 0 12.011 22.264107 -1.118945 4.607840 |
|
35 C 6.0000 0 12.011 22.129820 0.053253 2.188670 |
|
36 C 6.0000 0 12.011 24.520154 -0.881281 5.936043 |
|
37 C 6.0000 0 12.011 26.629944 0.422891 4.826745 |
|
38 C 6.0000 0 12.011 28.876171 0.837676 6.358414 |
|
39 C 6.0000 0 12.011 28.905575 0.115755 8.924667 |
|
40 C 6.0000 0 12.011 26.774178 -1.222331 10.000081 |
|
41 C 6.0000 0 12.011 24.662093 -1.780098 8.492079 |
|
42 C 6.0000 0 12.011 22.573781 -3.108090 9.518998 |
|
43 H 1.0000 0 1.008 9.529526 -5.081140 9.511174 |
|
44 H 1.0000 0 1.008 9.294789 -2.261297 5.786272 |
|
45 H 1.0000 0 1.008 14.275514 -0.366490 6.936138 |
|
46 H 1.0000 0 1.008 11.520200 0.861583 3.165595 |
|
47 H 1.0000 0 1.008 12.940364 -1.678473 1.509397 |
|
48 H 1.0000 0 1.008 15.925211 2.667928 3.854916 |
|
49 H 1.0000 0 1.008 15.651546 1.759246 0.583549 |
|
50 H 1.0000 0 1.008 18.107201 -1.216365 -2.557685 |
|
51 H 1.0000 0 1.008 21.134417 -2.672282 -2.409996 |
|
52 H 1.0000 0 1.008 21.149361 1.616839 -4.704299 |
|
53 H 1.0000 0 1.008 19.976216 2.984696 -1.898368 |
|
54 H 1.0000 0 1.008 25.067888 0.520548 -2.842109 |
|
55 H 1.0000 0 1.008 24.530455 3.723526 -2.099536 |
|
56 H 1.0000 0 1.008 28.072054 4.473028 0.960627 |
|
57 H 1.0000 0 1.008 29.064989 1.839167 -0.822646 |
|
58 H 1.0000 0 1.008 32.497184 1.045186 1.666181 |
|
59 H 1.0000 0 1.008 32.162631 4.283515 2.283569 |
|
60 H 1.0000 0 1.008 34.908847 2.892346 5.859440 |
|
61 H 1.0000 0 1.008 34.875147 1.852024 10.393773 |
|
62 H 1.0000 0 1.008 31.347631 1.799019 14.151181 |
|
63 H 1.0000 0 1.008 32.999104 -0.994654 13.504735 |
|
64 H 1.0000 0 1.008 29.774198 -3.404526 14.892903 |
|
65 H 1.0000 0 1.008 28.295924 -0.642112 15.947811 |
|
66 H 1.0000 0 1.008 25.032479 -4.209264 15.369651 |
|
67 H 1.0000 0 1.008 20.845495 -5.803767 15.138236 |
|
68 H 1.0000 0 1.008 16.388060 -6.878077 15.158488 |
|
69 H 1.0000 0 1.008 12.184202 -6.232155 13.290597 |
|
70 H 1.0000 0 1.008 14.776553 -5.486299 4.482607 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:35.731 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.71537979202146 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3656699 -0.108366E+03 0.111E-01 0.76 0.0 T |
|
2 -108.3656692 0.718563E-06 0.662E-02 0.76 1.0 T |
|
3 -108.3653773 0.291904E-03 0.522E-02 0.76 1.0 T |
|
4 -108.3656654 -0.288177E-03 0.118E-02 0.76 1.0 T |
|
5 -108.3656754 -0.998713E-05 0.283E-03 0.76 4.2 T |
|
6 -108.3656760 -0.579209E-06 0.883E-04 0.76 13.4 T |
|
7 -108.3656760 -0.249386E-08 0.532E-04 0.76 22.3 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6526389 -17.7592 |
|
... ... ... ... |
|
94 2.0000 -0.3818603 -10.3909 |
|
95 2.0000 -0.3793512 -10.3227 |
|
96 2.0000 -0.3734343 -10.1617 |
|
97 2.0000 -0.3658756 -9.9560 |
|
98 2.0000 -0.3615016 -9.8370 |
|
99 2.0000 -0.3410149 -9.2795 |
|
100 2.0000 -0.3164353 -8.6106 (HOMO) |
|
101 0.0000 -0.2885551 -7.8520 (LUMO) |
|
102 -0.2580313 -7.0214 |
|
103 -0.2428173 -6.6074 |
|
104 -0.2307093 -6.2779 |
|
105 -0.2272580 -6.1840 |
|
... ... ... |
|
200 0.7599653 20.6797 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0278802 Eh 0.7587 eV |
|
Fermi-level -0.3024952 Eh -8.2313 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.140 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.445%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.117%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.244%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.605%) |
|
iterations ... 0 min, 0.044 sec ( 31.270%) |
|
molecular gradient ... 0 min, 0.072 sec ( 51.678%) |
|
printout ... 0 min, 0.001 sec ( 0.632%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.447787945963 Eh :: |
|
:: gradient norm 0.145757175553 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.758659361016 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.365676016955 Eh :: |
|
:: -> isotropic ES 0.006013217760 Eh :: |
|
:: -> anisotropic ES 0.012154017480 Eh :: |
|
:: -> anisotropic XC 0.047912450658 Eh :: |
|
:: -> dispersion -0.113533829076 Eh :: |
|
:: repulsion energy 1.917698448292 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.447787945963 Eh | |
|
| GRADIENT NORM 0.145757175553 Eh/α | |
|
| HOMO-LUMO GAP 0.758659361016 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:35.903 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.172 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.447787945960 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.447787946 Eh |
|
Current gradient norm .... 0.145757176 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.021677543 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.198649531 -0.024670819 0.000082006 0.008011992 0.009434481 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 4.964194079 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0490192191 RMS(Int)= 0.4735064708 |
|
Iter 1: RMS(Cart)= 0.0008877968 RMS(Int)= 0.0003421503 |
|
Iter 2: RMS(Cart)= 0.0000345895 RMS(Int)= 0.0000147617 |
|
Iter 3: RMS(Cart)= 0.0000016788 RMS(Int)= 0.0000008029 |
|
Iter 4: RMS(Cart)= 0.0000000826 RMS(Int)= 0.0000000441 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0061712037 0.0000050000 NO |
|
RMS gradient 0.0048000942 0.0001000000 NO |
|
MAX gradient 0.0350950567 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0760071302 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0065 Max(Angles) 0.56 |
|
Max(Dihed) 4.35 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3276 -0.004759 0.0002 1.3278 |
|
2. B(C 2,C 1) 1.4970 -0.000491 -0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5185 -0.004750 0.0004 1.5189 |
|
4. B(C 4,C 3) 1.5224 -0.000575 0.0003 1.5227 |
|
5. B(C 5,C 4) 1.5147 0.002554 0.0011 1.5158 |
|
6. B(C 6,C 5) 1.4624 0.012425 -0.0065 1.4559 |
|
7. B(C 7,C 6) 1.4804 -0.011497 0.0018 1.4821 |
|
8. B(C 8,C 7) 1.5318 -0.005764 0.0004 1.5322 |
|
9. B(C 9,C 8) 1.5352 0.002340 0.0011 1.5363 |
|
10. B(C 10,C 9) 1.4970 -0.006967 0.0001 1.4971 |
|
11. B(C 11,C 10) 1.4157 0.028385 -0.0017 1.4141 |
|
12. B(C 12,C 11) 1.5088 0.004059 -0.0003 1.5085 |
|
13. B(C 13,C 12) 1.5276 -0.000328 -0.0002 1.5274 |
|
14. B(C 14,C 13) 1.4982 -0.001956 -0.0000 1.4982 |
|
15. B(C 15,C 14) 1.3873 0.004971 -0.0003 1.3871 |
|
16. B(C 16,C 15) 1.3765 -0.008013 0.0004 1.3769 |
|
17. B(C 17,C 16) 1.3865 0.003595 -0.0001 1.3863 |
|
18. B(C 18,C 17) 1.5013 -0.001174 -0.0000 1.5013 |
|
19. B(C 19,C 18) 1.5289 -0.001576 -0.0002 1.5287 |
|
20. B(C 20,C 19) 1.5028 -0.001224 0.0002 1.5030 |
|
21. B(C 21,C 20) 1.3647 -0.001915 -0.0002 1.3645 |
|
22. B(C 22,C 21) 1.4044 -0.008838 0.0007 1.4050 |
|
23. B(C 23,C 22) 1.3893 -0.000185 -0.0002 1.3891 |
|
24. B(C 24,C 23) 1.3867 -0.007646 0.0003 1.3870 |
|
25. B(C 25,C 24) 1.4111 -0.002230 0.0003 1.4114 |
|
26. B(C 26,C 25) 1.3596 -0.003561 -0.0000 1.3596 |
|
27. B(C 27,C 26) 1.4041 -0.001174 0.0004 1.4045 |
|
28. B(C 27,C 0) 1.4497 -0.002844 0.0002 1.4498 |
|
29. B(C 28,C 27) 1.3995 0.002204 -0.0009 1.3986 |
|
30. B(C 29,C 28) 1.3904 -0.010394 0.0014 1.3918 |
|
31. B(C 29,C 24) 1.4277 0.000141 -0.0001 1.4275 |
|
32. B(C 30,C 29) 1.4338 0.005319 -0.0008 1.4330 |
|
33. B(C 31,C 30) 1.4090 -0.008571 0.0017 1.4107 |
|
34. B(C 32,C 31) 1.4076 -0.018126 -0.0006 1.4071 |
|
35. B(C 32,C 5) 1.3911 -0.005918 -0.0003 1.3908 |
|
36. B(C 33,C 32) 1.5191 0.000549 -0.0007 1.5184 |
|
37. B(C 33,C 28) 1.5100 -0.003775 0.0003 1.5103 |
|
38. B(C 33,C 2) 1.5218 -0.006309 -0.0001 1.5217 |
|
39. B(C 34,C 31) 1.4743 0.035095 -0.0016 1.4726 |
|
40. B(C 35,C 34) 1.4243 -0.008721 -0.0006 1.4237 |
|
41. B(C 35,C 10) 1.3857 -0.018519 0.0004 1.3862 |
|
42. B(C 35,C 6) 1.3955 0.000558 -0.0009 1.3946 |
|
43. B(C 36,C 34) 1.3911 -0.009592 0.0009 1.3920 |
|
44. B(C 37,C 36) 1.4378 0.015614 -0.0013 1.4365 |
|
45. B(C 37,C 11) 1.3871 -0.020364 0.0013 1.3884 |
|
46. B(C 38,C 37) 1.4553 0.011686 -0.0009 1.4545 |
|
47. B(C 38,C 14) 1.3943 -0.006659 0.0003 1.3946 |
|
48. B(C 39,C 38) 1.4108 -0.005316 0.0001 1.4109 |
|
49. B(C 39,C 17) 1.3964 -0.004419 0.0002 1.3966 |
|
50. B(C 40,C 39) 1.4482 0.010089 -0.0003 1.4479 |
|
51. B(C 40,C 20) 1.4073 -0.005437 0.0006 1.4079 |
|
52. B(C 41,C 40) 1.4047 0.001501 -0.0005 1.4042 |
|
53. B(C 41,C 36) 1.4358 0.006475 -0.0003 1.4355 |
|
54. B(C 42,C 41) 1.4179 0.001957 0.0007 1.4186 |
|
55. B(C 42,C 30) 1.4181 0.002597 -0.0006 1.4176 |
|
56. B(C 42,C 22) 1.4243 0.000215 0.0001 1.4244 |
|
57. B(H 43,C 0) 1.0809 -0.000270 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0787 -0.000571 0.0000 1.0787 |
|
59. B(H 45,C 2) 1.1065 0.000578 0.0001 1.1066 |
|
60. B(H 46,C 3) 1.0910 -0.002236 0.0001 1.0911 |
|
61. B(H 47,C 3) 1.0953 0.001294 -0.0001 1.0952 |
|
62. B(H 48,C 4) 1.0943 0.007133 -0.0009 1.0935 |
|
63. B(H 49,C 4) 1.0944 -0.002315 0.0004 1.0948 |
|
64. B(H 50,C 7) 1.0907 -0.002441 -0.0001 1.0906 |
|
65. B(H 51,C 7) 1.0957 0.005693 -0.0004 1.0953 |
|
66. B(H 52,C 8) 1.0910 -0.002791 0.0002 1.0912 |
|
67. B(H 53,C 8) 1.0950 0.001421 -0.0001 1.0949 |
|
68. B(H 54,C 9) 1.0988 -0.000643 -0.0001 1.0987 |
|
69. B(H 55,C 9) 1.0883 -0.001575 0.0003 1.0886 |
|
70. B(H 56,C 12) 1.0957 -0.000176 0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0897 -0.001733 0.0003 1.0900 |
|
72. B(H 58,C 13) 1.0972 0.000432 0.0001 1.0973 |
|
73. B(H 59,C 13) 1.0923 -0.000509 -0.0000 1.0923 |
|
74. B(H 60,C 15) 1.0804 -0.000422 0.0000 1.0804 |
|
75. B(H 61,C 16) 1.0808 -0.000208 0.0000 1.0808 |
|
76. B(H 62,C 18) 1.0945 -0.000225 0.0001 1.0946 |
|
77. B(H 63,C 18) 1.0941 0.000105 -0.0000 1.0940 |
|
78. B(H 64,C 19) 1.0942 -0.000205 0.0002 1.0944 |
|
79. B(H 65,C 19) 1.0939 0.000243 -0.0002 1.0937 |
|
80. B(H 66,C 21) 1.0810 -0.000511 0.0000 1.0810 |
|
81. B(H 67,C 23) 1.0797 -0.000476 0.0000 1.0797 |
|
82. B(H 68,C 25) 1.0803 -0.000084 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0813 -0.000052 -0.0000 1.0813 |
|
84. B(H 70,C 33) 1.1034 0.002137 -0.0001 1.1033 |
|
85. A(C 1,C 0,C 27) 120.38 0.000054 -0.01 120.37 |
|
86. A(C 27,C 0,H 43) 117.91 0.000171 -0.01 117.91 |
|
87. A(C 1,C 0,H 43) 121.57 -0.000405 0.04 121.61 |
|
88. A(C 0,C 1,C 2) 118.85 0.001162 0.01 118.86 |
|
89. A(C 0,C 1,H 44) 122.60 -0.000330 -0.01 122.59 |
|
90. A(C 2,C 1,H 44) 118.55 -0.000844 -0.01 118.54 |
|
91. A(C 33,C 2,H 45) 102.18 0.001399 -0.22 101.97 |
|
92. A(C 3,C 2,C 33) 113.78 -0.000244 0.11 113.89 |
|
93. A(C 1,C 2,H 45) 109.27 0.000646 0.09 109.36 |
|
94. A(C 1,C 2,C 33) 108.14 -0.002643 0.22 108.36 |
|
95. A(C 1,C 2,C 3) 115.57 0.005121 -0.17 115.40 |
|
96. A(C 3,C 2,H 45) 106.98 -0.004693 -0.04 106.94 |
|
97. A(C 2,C 3,C 4) 108.81 0.003692 0.05 108.86 |
|
98. A(C 4,C 3,H 46) 113.56 -0.003821 0.10 113.65 |
|
99. A(C 2,C 3,H 47) 111.04 -0.000812 0.16 111.21 |
|
100. A(C 4,C 3,H 47) 106.64 0.000618 -0.09 106.55 |
|
101. A(C 2,C 3,H 46) 108.53 -0.000748 -0.20 108.33 |
|
102. A(H 46,C 3,H 47) 108.29 0.001040 -0.01 108.27 |
|
103. A(C 3,C 4,H 48) 112.83 0.000313 0.23 113.06 |
|
104. A(C 3,C 4,H 49) 110.28 0.001250 -0.14 110.14 |
|
105. A(C 5,C 4,H 48) 117.58 0.013347 0.23 117.81 |
|
106. A(C 3,C 4,C 5) 103.04 -0.009355 0.05 103.09 |
|
107. A(H 48,C 4,H 49) 110.88 0.001400 -0.08 110.80 |
|
108. A(C 5,C 4,H 49) 101.42 -0.008328 -0.43 100.99 |
|
109. A(C 4,C 5,C 6) 118.79 -0.004874 -0.38 118.41 |
|
110. A(C 4,C 5,C 32) 123.95 -0.000457 0.56 124.51 |
|
111. A(C 6,C 5,C 32) 113.94 0.004326 0.36 114.30 |
|
112. A(C 7,C 6,C 35) 117.18 -0.001066 -0.09 117.09 |
|
113. A(C 5,C 6,C 35) 119.04 0.008836 0.22 119.26 |
|
114. A(C 5,C 6,C 7) 123.54 -0.007797 -0.13 123.41 |
|
115. A(C 6,C 7,H 51) 116.82 0.011608 -0.18 116.63 |
|
116. A(C 8,C 7,H 50) 109.21 0.001084 0.19 109.40 |
|
117. A(C 6,C 7,H 50) 109.72 -0.000919 0.04 109.76 |
|
118. A(C 6,C 7,C 8) 99.58 -0.014610 0.24 99.81 |
|
119. A(H 50,C 7,H 51) 108.94 -0.002297 0.01 108.95 |
|
120. A(C 8,C 7,H 51) 112.14 0.004166 -0.26 111.87 |
|
121. A(C 7,C 8,C 9) 112.39 0.006939 0.03 112.42 |
|
122. A(C 9,C 8,H 52) 108.62 -0.001201 -0.05 108.57 |
|
123. A(C 7,C 8,H 52) 110.87 -0.005868 0.03 110.90 |
|
124. A(C 9,C 8,H 53) 109.69 -0.001456 -0.02 109.67 |
|
125. A(H 52,C 8,H 53) 107.66 0.001444 -0.04 107.61 |
|
126. A(C 7,C 8,H 53) 107.50 -0.000031 0.05 107.55 |
|
127. A(C 8,C 9,H 55) 109.98 0.003720 -0.16 109.82 |
|
128. A(C 10,C 9,H 55) 113.84 0.000758 -0.30 113.54 |
|
129. A(C 8,C 9,C 10) 112.98 -0.002205 0.07 113.05 |
|
130. A(C 10,C 9,H 54) 105.53 0.001401 0.34 105.86 |
|
131. A(C 8,C 9,H 54) 106.57 -0.004657 0.20 106.77 |
|
132. A(H 54,C 9,H 55) 107.44 0.000550 -0.10 107.33 |
|
133. A(C 11,C 10,C 35) 119.00 -0.000967 -0.10 118.90 |
|
134. A(C 9,C 10,C 35) 116.27 -0.010783 0.02 116.28 |
|
135. A(C 9,C 10,C 11) 124.70 0.011784 0.11 124.80 |
|
136. A(C 10,C 11,C 37) 119.17 -0.005805 -0.08 119.10 |
|
137. A(C 12,C 11,C 37) 120.93 -0.001423 0.00 120.93 |
|
138. A(C 10,C 11,C 12) 117.51 0.006440 -0.10 117.42 |
|
139. A(H 56,C 12,H 57) 107.58 0.001256 -0.05 107.53 |
|
140. A(C 13,C 12,H 57) 107.88 -0.002171 -0.01 107.88 |
|
141. A(C 11,C 12,C 13) 116.02 0.001333 -0.06 115.96 |
|
142. A(C 11,C 12,H 57) 110.32 0.001375 -0.06 110.26 |
|
143. A(C 13,C 12,H 56) 108.91 -0.000822 0.09 109.00 |
|
144. A(C 11,C 12,H 56) 105.82 -0.000901 0.10 105.92 |
|
145. A(C 12,C 13,C 14) 115.53 -0.000675 -0.06 115.46 |
|
146. A(H 58,C 13,H 59) 106.42 -0.000103 0.02 106.44 |
|
147. A(C 12,C 13,H 59) 108.55 -0.000054 0.04 108.60 |
|
148. A(C 14,C 13,H 59) 109.48 0.000667 0.07 109.55 |
|
149. A(C 14,C 13,H 58) 106.49 -0.000304 -0.02 106.47 |
|
150. A(C 12,C 13,H 58) 109.99 0.000510 -0.04 109.95 |
|
151. A(C 13,C 14,C 15) 117.65 -0.000137 0.08 117.72 |
|
152. A(C 15,C 14,C 38) 119.91 0.001166 -0.01 119.90 |
|
153. A(C 13,C 14,C 38) 122.39 -0.001011 -0.08 122.31 |
|
154. A(C 14,C 15,C 16) 120.55 -0.001439 -0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.16 0.000716 -0.00 120.16 |
|
156. A(C 14,C 15,H 60) 119.28 0.000721 0.01 119.29 |
|
157. A(C 15,C 16,H 61) 120.13 0.000870 -0.01 120.12 |
|
158. A(C 17,C 16,H 61) 119.16 0.000228 0.00 119.16 |
|
159. A(C 15,C 16,C 17) 120.69 -0.001105 0.01 120.69 |
|
160. A(C 18,C 17,C 39) 123.57 0.001492 -0.06 123.51 |
|
161. A(C 16,C 17,C 39) 119.54 0.000756 0.00 119.54 |
|
162. A(C 16,C 17,C 18) 116.88 -0.002247 0.06 116.93 |
|
163. A(C 19,C 18,H 62) 109.91 0.000356 0.07 109.97 |
|
164. A(C 19,C 18,H 63) 109.14 -0.000296 -0.06 109.08 |
|
165. A(H 62,C 18,H 63) 106.28 0.000003 0.01 106.29 |
|
166. A(C 17,C 18,H 63) 107.52 -0.000146 0.01 107.53 |
|
167. A(C 17,C 18,H 62) 107.49 0.000062 0.04 107.52 |
|
168. A(C 17,C 18,C 19) 116.05 0.000015 -0.06 115.99 |
|
169. A(C 20,C 19,H 65) 107.80 0.000266 0.10 107.90 |
|
170. A(C 20,C 19,H 64) 107.34 -0.000085 -0.08 107.26 |
|
171. A(C 18,C 19,C 20) 115.98 -0.000248 -0.01 115.97 |
|
172. A(C 18,C 19,H 64) 109.30 -0.000207 -0.02 109.28 |
|
173. A(H 64,C 19,H 65) 106.17 -0.000199 0.01 106.17 |
|
174. A(C 18,C 19,H 65) 109.79 0.000463 0.01 109.79 |
|
175. A(C 19,C 20,C 21) 116.76 -0.004541 0.03 116.79 |
|
176. A(C 21,C 20,C 40) 119.85 0.002120 -0.03 119.82 |
|
177. A(C 19,C 20,C 40) 123.40 0.002420 -0.00 123.39 |
|
178. A(C 20,C 21,C 22) 122.16 0.000131 0.01 122.17 |
|
179. A(C 22,C 21,H 66) 118.21 -0.000002 -0.01 118.20 |
|
180. A(C 20,C 21,H 66) 119.62 -0.000136 0.00 119.63 |
|
181. A(C 21,C 22,C 23) 119.90 -0.005468 0.02 119.92 |
|
182. A(C 23,C 22,C 42) 121.08 0.004686 -0.04 121.03 |
|
183. A(C 21,C 22,C 42) 118.94 0.000745 0.03 118.97 |
|
184. A(C 22,C 23,C 24) 120.58 -0.001081 -0.00 120.57 |
|
185. A(C 24,C 23,H 67) 119.86 0.000648 -0.02 119.84 |
|
186. A(C 22,C 23,H 67) 119.38 0.000321 -0.00 119.38 |
|
187. A(C 23,C 24,C 29) 119.63 0.000121 0.00 119.63 |
|
188. A(C 23,C 24,C 25) 120.69 -0.001922 -0.02 120.68 |
|
189. A(C 25,C 24,C 29) 119.49 0.001701 0.02 119.50 |
|
190. A(C 24,C 25,C 26) 120.45 -0.001122 -0.01 120.43 |
|
191. A(C 26,C 25,H 68) 120.90 0.000373 0.02 120.92 |
|
192. A(C 24,C 25,H 68) 118.56 0.000684 -0.00 118.56 |
|
193. A(C 25,C 26,C 27) 120.42 -0.000457 0.01 120.43 |
|
194. A(C 27,C 26,H 69) 119.42 0.001424 -0.04 119.38 |
|
195. A(C 25,C 26,H 69) 120.15 -0.000978 0.03 120.18 |
|
196. A(C 26,C 27,C 28) 119.41 -0.000695 0.04 119.45 |
|
197. A(C 0,C 27,C 28) 118.46 -0.004133 0.10 118.56 |
|
198. A(C 0,C 27,C 26) 122.04 0.004766 -0.11 121.93 |
|
199. A(C 29,C 28,C 33) 122.00 -0.003200 -0.09 121.91 |
|
200. A(C 27,C 28,C 33) 116.86 0.001689 0.16 117.03 |
|
201. A(C 27,C 28,C 29) 120.75 0.001174 -0.03 120.72 |
|
202. A(C 28,C 29,C 30) 120.81 -0.001757 0.02 120.83 |
|
203. A(C 24,C 29,C 30) 120.35 0.002517 -0.02 120.33 |
|
204. A(C 24,C 29,C 28) 118.29 -0.001066 -0.00 118.28 |
|
205. A(C 31,C 30,C 42) 119.76 -0.001903 -0.01 119.76 |
|
206. A(C 29,C 30,C 42) 118.41 -0.003440 0.03 118.43 |
|
207. A(C 29,C 30,C 31) 121.26 0.005305 -0.06 121.20 |
|
208. A(C 32,C 31,C 34) 121.57 0.005732 -0.03 121.54 |
|
209. A(C 30,C 31,C 34) 118.07 0.000485 -0.05 118.01 |
|
210. A(C 30,C 31,C 32) 119.49 -0.006468 0.06 119.55 |
|
211. A(C 31,C 32,C 33) 123.07 0.006456 -0.00 123.07 |
|
212. A(C 5,C 32,C 33) 117.61 0.003552 0.27 117.88 |
|
213. A(C 5,C 32,C 31) 111.67 -0.014190 0.18 111.86 |
|
214. A(C 28,C 33,C 32) 112.75 -0.000559 0.04 112.79 |
|
215. A(C 2,C 33,C 32) 109.46 -0.002885 -0.33 109.13 |
|
216. A(C 2,C 33,C 28) 105.84 -0.002307 0.13 105.97 |
|
217. A(C 32,C 33,H 70) 108.83 -0.000974 0.02 108.86 |
|
218. A(C 28,C 33,H 70) 108.17 0.002401 -0.07 108.10 |
|
219. A(C 2,C 33,H 70) 111.80 0.004503 0.22 112.02 |
|
220. A(C 35,C 34,C 36) 117.23 -0.004105 -0.06 117.18 |
|
221. A(C 31,C 34,C 36) 121.16 -0.003038 0.07 121.23 |
|
222. A(C 31,C 34,C 35) 121.53 0.007216 0.01 121.54 |
|
223. A(C 10,C 35,C 34) 122.31 0.007601 0.17 122.48 |
|
224. A(C 6,C 35,C 34) 110.77 -0.020894 0.07 110.84 |
|
225. A(C 6,C 35,C 10) 124.13 0.012163 -0.05 124.08 |
|
226. A(C 37,C 36,C 41) 120.20 -0.002763 0.02 120.22 |
|
227. A(C 34,C 36,C 41) 119.40 -0.001558 -0.01 119.39 |
|
228. A(C 34,C 36,C 37) 120.23 0.004124 -0.04 120.20 |
|
229. A(C 36,C 37,C 38) 118.63 -0.000790 0.03 118.66 |
|
230. A(C 11,C 37,C 38) 121.31 0.002438 -0.01 121.30 |
|
231. A(C 11,C 37,C 36) 119.81 -0.001758 0.05 119.86 |
|
232. A(C 37,C 38,C 39) 120.28 0.000161 -0.01 120.27 |
|
233. A(C 14,C 38,C 39) 119.34 0.000346 0.01 119.35 |
|
234. A(C 14,C 38,C 37) 120.29 -0.000551 0.02 120.31 |
|
235. A(C 38,C 39,C 40) 120.14 0.001104 -0.01 120.12 |
|
236. A(C 17,C 39,C 40) 119.89 -0.001396 0.05 119.95 |
|
237. A(C 17,C 39,C 38) 119.83 0.000262 -0.02 119.81 |
|
238. A(C 39,C 40,C 41) 119.95 0.002347 0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.77 -0.000076 0.01 119.79 |
|
240. A(C 20,C 40,C 39) 120.19 -0.002280 -0.01 120.18 |
|
241. A(C 40,C 41,C 42) 120.43 -0.003160 0.04 120.48 |
|
242. A(C 36,C 41,C 42) 118.98 0.003157 -0.04 118.93 |
|
243. A(C 36,C 41,C 40) 120.48 -0.000060 -0.00 120.47 |
|
244. A(C 30,C 42,C 41) 121.92 0.002761 0.04 121.96 |
|
245. A(C 22,C 42,C 41) 118.67 0.000142 -0.06 118.61 |
|
246. A(C 22,C 42,C 30) 119.39 -0.002919 0.02 119.41 |
|
247. D(C 2,C 1,C 0,C 27) 0.60 0.000725 -0.28 0.33 |
|
248. D(H 44,C 1,C 0,C 27) -179.04 0.002934 -0.68 -179.72 |
|
249. D(H 44,C 1,C 0,H 43) -3.36 0.000070 -0.40 -3.76 |
|
250. D(C 2,C 1,C 0,H 43) 176.28 -0.002138 0.00 176.29 |
|
251. D(C 3,C 2,C 1,H 44) -10.58 0.003366 0.56 -10.02 |
|
252. D(C 33,C 2,C 1,C 0) 40.92 0.004011 -0.03 40.88 |
|
253. D(C 33,C 2,C 1,H 44) -139.42 0.001894 0.35 -139.07 |
|
254. D(H 45,C 2,C 1,H 44) 110.11 0.001266 0.45 110.55 |
|
255. D(H 45,C 2,C 1,C 0) -69.56 0.003383 0.07 -69.49 |
|
256. D(C 3,C 2,C 1,C 0) 169.76 0.005483 0.18 169.94 |
|
257. D(H 46,C 3,C 2,C 33) 169.78 -0.002861 -0.53 169.25 |
|
258. D(C 4,C 3,C 2,C 33) -66.21 -0.005704 -0.51 -66.71 |
|
259. D(C 4,C 3,C 2,C 1) 167.77 -0.006292 -0.77 167.00 |
|
260. D(H 47,C 3,C 2,C 33) 50.86 -0.003184 -0.49 50.38 |
|
261. D(H 46,C 3,C 2,C 1) 43.76 -0.003448 -0.79 42.96 |
|
262. D(H 47,C 3,C 2,H 45) 162.93 -0.004434 -0.72 162.21 |
|
263. D(C 4,C 3,C 2,H 45) 45.86 -0.006954 -0.74 45.12 |
|
264. D(H 47,C 3,C 2,C 1) -75.16 -0.003772 -0.75 -75.91 |
|
265. D(H 46,C 3,C 2,H 45) -78.16 -0.004111 -0.76 -78.92 |
|
266. D(H 48,C 4,C 3,C 2) -68.03 -0.003377 -1.20 -69.23 |
|
267. D(C 5,C 4,C 3,C 2) 59.79 0.006829 -0.73 59.06 |
|
268. D(H 48,C 4,C 3,H 47) 172.13 -0.004755 -1.37 170.76 |
|
269. D(H 49,C 4,C 3,C 2) 167.38 -0.006405 -1.20 166.18 |
|
270. D(H 49,C 4,C 3,H 46) -71.64 -0.007244 -1.35 -72.99 |
|
271. D(H 49,C 4,C 3,H 47) 47.53 -0.007783 -1.37 46.17 |
|
272. D(C 5,C 4,C 3,H 46) -179.23 0.005989 -0.88 -180.11 |
|
273. D(C 5,C 4,C 3,H 47) -60.06 0.005451 -0.90 -60.95 |
|
274. D(H 48,C 4,C 3,H 46) 52.95 -0.004217 -1.35 51.60 |
|
275. D(C 6,C 5,C 4,H 48) -82.21 -0.001357 0.47 -81.74 |
|
276. D(C 6,C 5,C 4,H 49) 38.84 0.001653 0.15 38.99 |
|
277. D(C 6,C 5,C 4,C 3) 153.02 -0.002914 -0.04 152.99 |
|
278. D(C 32,C 5,C 4,H 48) 75.94 -0.003683 2.13 78.08 |
|
279. D(C 32,C 5,C 4,H 49) -163.01 -0.000673 1.82 -161.19 |
|
280. D(C 32,C 5,C 4,C 3) -48.83 -0.005240 1.63 -47.20 |
|
281. D(C 35,C 6,C 5,C 4) 102.79 -0.023291 2.47 105.26 |
|
282. D(C 35,C 6,C 5,C 32) -57.47 -0.020409 0.89 -56.58 |
|
283. D(C 7,C 6,C 5,C 4) -82.98 -0.023624 4.35 -78.62 |
|
284. D(C 7,C 6,C 5,C 32) 116.77 -0.020742 2.78 119.54 |
|
285. D(H 51,C 7,C 6,C 35) 64.61 -0.002552 0.00 64.61 |
|
286. D(H 50,C 7,C 6,C 5) 14.86 0.002400 -2.01 12.85 |
|
287. D(C 8,C 7,C 6,C 35) -56.29 -0.003375 0.26 -56.03 |
|
288. D(C 8,C 7,C 6,C 5) 129.38 -0.003588 -1.66 127.72 |
|
289. D(H 51,C 7,C 6,C 5) -109.73 -0.002766 -1.91 -111.64 |
|
290. D(H 50,C 7,C 6,C 35) -170.81 0.002614 -0.09 -170.90 |
|
291. D(H 53,C 8,C 7,H 51) -177.99 -0.003279 -0.09 -178.08 |
|
292. D(H 53,C 8,C 7,H 50) 61.15 -0.003828 -0.07 61.08 |
|
293. D(H 52,C 8,C 7,H 51) 64.58 -0.001754 -0.09 64.50 |
|
294. D(H 52,C 8,C 7,C 6) -171.18 0.005102 -0.29 -171.47 |
|
295. D(H 52,C 8,C 7,H 50) -56.27 -0.002304 -0.06 -56.33 |
|
296. D(C 9,C 8,C 7,H 51) -57.20 -0.000858 -0.06 -57.26 |
|
297. D(H 53,C 8,C 7,C 6) -53.76 0.003577 -0.29 -54.05 |
|
298. D(C 9,C 8,C 7,H 50) -178.05 -0.001408 -0.03 -178.09 |
|
299. D(C 9,C 8,C 7,C 6) 67.04 0.005998 -0.26 66.78 |
|
300. D(H 55,C 9,C 8,H 53) -51.36 -0.002064 1.65 -49.71 |
|
301. D(H 55,C 9,C 8,C 7) -170.89 -0.005514 1.57 -169.31 |
|
302. D(H 55,C 9,C 8,H 52) 66.06 -0.001844 1.55 67.62 |
|
303. D(H 54,C 9,C 8,H 52) -50.09 -0.001824 1.65 -48.44 |
|
304. D(H 54,C 9,C 8,H 53) -167.51 -0.002043 1.74 -165.77 |
|
305. D(C 10,C 9,C 8,H 53) 77.05 0.000280 1.17 78.22 |
|
306. D(H 54,C 9,C 8,C 7) 72.96 -0.005493 1.67 74.63 |
|
307. D(C 10,C 9,C 8,H 52) -165.53 0.000499 1.08 -164.45 |
|
308. D(C 10,C 9,C 8,C 7) -42.48 -0.003170 1.10 -41.38 |
|
309. D(C 11,C 10,C 9,C 8) 178.50 -0.006516 -0.58 177.92 |
|
310. D(C 11,C 10,C 9,H 54) 62.44 -0.000627 -1.07 61.38 |
|
311. D(C 35,C 10,C 9,H 55) 127.25 -0.003496 -2.19 125.07 |
|
312. D(C 35,C 10,C 9,C 8) 0.87 -0.007400 -1.77 -0.90 |
|
313. D(C 11,C 10,C 9,H 55) -55.12 -0.002612 -0.99 -56.11 |
|
314. D(C 35,C 10,C 9,H 54) -115.18 -0.001511 -2.26 -117.45 |
|
315. D(C 37,C 11,C 10,C 35) -6.77 -0.000780 -1.28 -8.04 |
|
316. D(C 37,C 11,C 10,C 9) 175.67 -0.001483 -2.53 173.13 |
|
317. D(C 12,C 11,C 10,C 35) -169.41 0.002228 -0.82 -170.23 |
|
318. D(C 12,C 11,C 10,C 9) 13.02 0.001525 -2.07 10.94 |
|
319. D(H 57,C 12,C 11,C 37) 142.85 -0.000072 -0.07 142.77 |
|
320. D(H 57,C 12,C 11,C 10) -54.82 -0.003901 -0.56 -55.39 |
|
321. D(H 56,C 12,C 11,C 37) -101.07 0.001592 -0.11 -101.18 |
|
322. D(H 56,C 12,C 11,C 10) 61.26 -0.002237 -0.60 60.66 |
|
323. D(C 13,C 12,C 11,C 37) 19.81 0.000708 0.03 19.84 |
|
324. D(C 13,C 12,C 11,C 10) -177.86 -0.003120 -0.46 -178.32 |
|
325. D(H 59,C 13,C 12,H 56) -25.66 -0.000628 -0.84 -26.50 |
|
326. D(H 58,C 13,C 12,H 57) -25.24 -0.000887 -0.88 -26.13 |
|
327. D(H 58,C 13,C 12,H 56) -141.73 -0.000756 -0.86 -142.60 |
|
328. D(H 58,C 13,C 12,C 11) 99.06 0.000143 -1.01 98.05 |
|
329. D(H 59,C 13,C 12,C 11) -144.87 0.000270 -0.99 -145.86 |
|
330. D(C 14,C 13,C 12,H 57) -145.80 -0.000404 -0.78 -146.58 |
|
331. D(C 14,C 13,C 12,H 56) 97.71 -0.000273 -0.76 96.95 |
|
332. D(H 59,C 13,C 12,H 57) 90.82 -0.000759 -0.86 89.96 |
|
333. D(C 14,C 13,C 12,C 11) -21.50 0.000625 -0.91 -22.40 |
|
334. D(C 38,C 14,C 13,H 58) -109.34 -0.001738 1.37 -107.97 |
|
335. D(C 38,C 14,C 13,H 59) 135.98 -0.001785 1.33 137.31 |
|
336. D(C 15,C 14,C 13,H 58) 67.87 -0.001284 1.26 69.13 |
|
337. D(C 15,C 14,C 13,H 59) -46.80 -0.001331 1.21 -45.59 |
|
338. D(C 38,C 14,C 13,C 12) 13.10 -0.001753 1.26 14.36 |
|
339. D(C 15,C 14,C 13,C 12) -169.69 -0.001299 1.15 -168.54 |
|
340. D(H 60,C 15,C 14,C 38) 179.23 0.000154 0.12 179.35 |
|
341. D(H 60,C 15,C 14,C 13) 1.94 -0.000227 0.23 2.17 |
|
342. D(C 16,C 15,C 14,C 38) -1.64 0.000045 0.13 -1.51 |
|
343. D(C 16,C 15,C 14,C 13) -178.93 -0.000336 0.25 -178.68 |
|
344. D(H 61,C 16,C 15,C 14) -179.01 -0.000186 -0.02 -179.02 |
|
345. D(C 17,C 16,C 15,H 60) -178.15 -0.000016 0.07 -178.08 |
|
346. D(C 17,C 16,C 15,C 14) 2.73 0.000094 0.06 2.79 |
|
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000297 -0.01 0.11 |
|
348. D(C 39,C 17,C 16,H 61) -178.64 0.000060 -0.11 -178.76 |
|
349. D(C 39,C 17,C 16,C 15) -0.36 -0.000206 -0.19 -0.55 |
|
350. D(C 18,C 17,C 16,H 61) 2.21 0.000021 -0.00 2.20 |
|
351. D(C 18,C 17,C 16,C 15) -179.51 -0.000245 -0.08 -179.59 |
|
352. D(H 63,C 18,C 17,C 39) 134.28 -0.000345 1.03 135.31 |
|
353. D(H 62,C 18,C 17,C 39) -111.66 -0.000383 1.07 -110.60 |
|
354. D(H 62,C 18,C 17,C 16) 67.45 -0.000352 0.96 68.40 |
|
355. D(H 63,C 18,C 17,C 16) -46.61 -0.000314 0.92 -45.69 |
|
356. D(C 19,C 18,C 17,C 39) 11.79 0.000145 1.14 12.94 |
|
357. D(C 19,C 18,C 17,C 16) -169.10 0.000176 1.03 -168.06 |
|
358. D(H 65,C 19,C 18,H 63) 108.47 0.000224 -2.45 106.02 |
|
359. D(H 65,C 19,C 18,C 17) -129.90 -0.000191 -2.53 -132.43 |
|
360. D(H 64,C 19,C 18,H 63) -7.60 0.000320 -2.45 -10.05 |
|
361. D(H 64,C 19,C 18,H 62) -123.79 0.000285 -2.47 -126.26 |
|
362. D(H 64,C 19,C 18,C 17) 114.02 -0.000095 -2.53 111.49 |
|
363. D(C 20,C 19,C 18,H 63) -129.06 0.000770 -2.32 -131.39 |
|
364. D(H 65,C 19,C 18,H 62) -7.71 0.000189 -2.47 -10.18 |
|
365. D(C 20,C 19,C 18,H 62) 114.75 0.000736 -2.34 112.41 |
|
366. D(C 20,C 19,C 18,C 17) -7.44 0.000356 -2.40 -9.84 |
|
367. D(C 40,C 20,C 19,H 65) 123.81 0.000287 2.51 126.32 |
|
368. D(C 40,C 20,C 19,H 64) -122.20 0.000144 2.52 -119.68 |
|
369. D(C 40,C 20,C 19,C 18) 0.31 -0.000360 2.42 2.73 |
|
370. D(C 21,C 20,C 19,H 65) -56.57 0.000112 2.08 -54.49 |
|
371. D(C 21,C 20,C 19,H 64) 57.42 -0.000031 2.09 59.52 |
|
372. D(C 21,C 20,C 19,C 18) 179.93 -0.000536 2.00 181.92 |
|
373. D(C 22,C 21,C 20,C 19) 176.46 -0.000827 0.54 177.00 |
|
374. D(H 66,C 21,C 20,C 40) 177.51 -0.000672 0.01 177.52 |
|
375. D(H 66,C 21,C 20,C 19) -2.13 -0.000506 0.43 -1.70 |
|
376. D(C 22,C 21,C 20,C 40) -3.91 -0.000993 0.13 -3.78 |
|
377. D(C 42,C 22,C 21,H 66) -177.78 0.000432 0.38 -177.40 |
|
378. D(C 42,C 22,C 21,C 20) 3.62 0.000751 0.27 3.89 |
|
379. D(C 23,C 22,C 21,H 66) 5.55 0.000993 0.34 5.88 |
|
380. D(C 23,C 22,C 21,C 20) -173.06 0.001312 0.22 -172.83 |
|
381. D(H 67,C 23,C 22,C 42) 179.93 0.000569 -0.29 179.64 |
|
382. D(H 67,C 23,C 22,C 21) -3.46 -0.000147 -0.25 -3.71 |
|
383. D(C 24,C 23,C 22,C 42) -5.02 -0.000898 0.10 -4.92 |
|
384. D(C 24,C 23,C 22,C 21) 171.58 -0.001614 0.14 171.73 |
|
385. D(C 29,C 24,C 23,H 67) -178.11 -0.000524 0.51 -177.60 |
|
386. D(C 29,C 24,C 23,C 22) 6.87 0.000966 0.13 7.00 |
|
387. D(C 25,C 24,C 23,H 67) 6.98 0.000694 0.44 7.42 |
|
388. D(C 25,C 24,C 23,C 22) -168.04 0.002184 0.06 -167.99 |
|
389. D(H 68,C 25,C 24,C 29) 174.74 -0.000715 -0.04 174.70 |
|
390. D(H 68,C 25,C 24,C 23) -10.35 -0.002011 0.04 -10.31 |
|
391. D(C 26,C 25,C 24,C 29) -8.81 -0.001894 0.12 -8.69 |
|
392. D(C 26,C 25,C 24,C 23) 166.11 -0.003190 0.19 166.30 |
|
393. D(H 69,C 26,C 25,H 68) 3.46 0.000551 0.16 3.62 |
|
394. D(H 69,C 26,C 25,C 24) -172.92 0.001749 0.01 -172.91 |
|
395. D(C 27,C 26,C 25,H 68) -177.57 -0.000158 0.25 -177.32 |
|
396. D(C 27,C 26,C 25,C 24) 6.06 0.001039 0.09 6.15 |
|
397. D(C 28,C 27,C 26,H 69) -177.23 -0.000182 -0.12 -177.34 |
|
398. D(C 28,C 27,C 26,C 25) 3.79 0.000547 -0.20 3.59 |
|
399. D(C 0,C 27,C 26,H 69) 6.21 0.001197 -0.70 5.50 |
|
400. D(C 0,C 27,C 26,C 25) -172.77 0.001925 -0.79 -173.56 |
|
401. D(C 28,C 27,C 0,H 43) 165.04 0.000578 -0.11 164.93 |
|
402. D(C 28,C 27,C 0,C 1) -19.12 -0.002207 0.16 -18.96 |
|
403. D(C 26,C 27,C 0,H 43) -18.36 -0.000677 0.47 -17.90 |
|
404. D(C 26,C 27,C 0,C 1) 157.47 -0.003463 0.74 158.21 |
|
405. D(C 33,C 28,C 27,C 26) 175.97 0.001040 -0.25 175.72 |
|
406. D(C 33,C 28,C 27,C 0) -7.34 0.000013 0.31 -7.03 |
|
407. D(C 29,C 28,C 27,C 26) -11.04 -0.002221 0.12 -10.93 |
|
408. D(C 29,C 28,C 27,C 0) 165.64 -0.003247 0.68 166.32 |
|
409. D(C 30,C 29,C 28,C 33) 9.32 0.000559 0.47 9.79 |
|
410. D(C 30,C 29,C 28,C 27) -163.31 0.003622 0.07 -163.23 |
|
411. D(C 24,C 29,C 28,C 33) -179.21 -0.001548 0.48 -178.73 |
|
412. D(C 24,C 29,C 28,C 27) 8.17 0.001515 0.08 8.25 |
|
413. D(C 30,C 29,C 24,C 25) 173.16 -0.001983 -0.19 172.98 |
|
414. D(C 30,C 29,C 24,C 23) -1.81 -0.000595 -0.25 -2.06 |
|
415. D(C 28,C 29,C 24,C 25) 1.65 0.000491 -0.20 1.45 |
|
416. D(C 28,C 29,C 24,C 23) -173.32 0.001879 -0.26 -173.58 |
|
417. D(C 42,C 30,C 29,C 28) 166.26 -0.002586 0.16 166.42 |
|
418. D(C 42,C 30,C 29,C 24) -5.04 -0.000122 0.15 -4.89 |
|
419. D(C 31,C 30,C 29,C 28) -5.06 -0.002112 0.41 -4.65 |
|
420. D(C 31,C 30,C 29,C 24) -176.36 0.000353 0.40 -175.96 |
|
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000399 -0.00 -3.60 |
|
422. D(C 34,C 31,C 30,C 29) 167.61 -0.000999 -0.25 167.36 |
|
423. D(C 32,C 31,C 30,C 42) -173.11 0.000476 -0.03 -173.14 |
|
424. D(C 32,C 31,C 30,C 29) -1.90 -0.000125 -0.28 -2.18 |
|
425. D(C 33,C 32,C 31,C 34) -164.53 0.004965 -0.74 -165.27 |
|
426. D(C 33,C 32,C 31,C 30) 4.60 0.003432 -0.72 3.88 |
|
427. D(C 5,C 32,C 31,C 34) -15.89 -0.002452 0.21 -15.69 |
|
428. D(C 5,C 32,C 31,C 30) 153.24 -0.003985 0.23 153.47 |
|
429. D(C 33,C 32,C 5,C 6) -165.69 -0.000221 -0.03 -165.72 |
|
430. D(C 33,C 32,C 5,C 4) 35.22 0.003753 -1.50 33.71 |
|
431. D(C 31,C 32,C 5,C 6) 43.79 0.005332 -0.82 42.97 |
|
432. D(C 31,C 32,C 5,C 4) -115.30 0.009305 -2.29 -117.59 |
|
433. D(H 70,C 33,C 32,C 5) 92.41 0.006390 0.55 92.96 |
|
434. D(C 28,C 33,C 32,C 31) -0.64 -0.004419 1.46 0.82 |
|
435. D(C 28,C 33,C 32,C 5) -147.56 0.008390 0.50 -147.07 |
|
436. D(C 2,C 33,C 32,C 5) -30.04 0.003271 0.47 -29.57 |
|
437. D(H 70,C 33,C 28,C 29) 114.08 0.001971 -1.31 112.77 |
|
438. D(H 70,C 33,C 28,C 27) -73.02 -0.000997 -0.94 -73.96 |
|
439. D(C 32,C 33,C 28,C 29) -6.32 0.001912 -1.32 -7.64 |
|
440. D(C 32,C 33,C 28,C 27) 166.57 -0.001056 -0.94 165.63 |
|
441. D(C 2,C 33,C 28,C 29) -125.96 0.007241 -1.02 -126.98 |
|
442. D(C 2,C 33,C 28,C 27) 46.94 0.004273 -0.65 46.29 |
|
443. D(H 70,C 33,C 2,H 45) 171.07 -0.000198 0.69 171.75 |
|
444. D(H 70,C 33,C 2,C 3) -74.00 -0.005019 0.55 -73.45 |
|
445. D(H 70,C 33,C 2,C 1) 55.85 -0.000534 0.60 56.46 |
|
446. D(C 32,C 33,C 2,H 45) -68.27 -0.000450 0.63 -67.64 |
|
447. D(C 32,C 33,C 2,C 3) 46.67 -0.005272 0.50 47.16 |
|
448. D(C 2,C 33,C 32,C 31) 116.88 -0.009538 1.44 118.32 |
|
449. D(C 32,C 33,C 2,C 1) 176.52 -0.000787 0.55 177.07 |
|
450. D(C 28,C 33,C 2,H 45) 53.51 -0.004078 0.58 54.09 |
|
451. D(C 28,C 33,C 2,C 3) 168.44 -0.008899 0.44 168.89 |
|
452. D(H 70,C 33,C 32,C 31) -120.67 -0.006419 1.51 -119.15 |
|
453. D(C 28,C 33,C 2,C 1) -61.71 -0.004414 0.50 -61.21 |
|
454. D(C 36,C 34,C 31,C 32) 178.23 -0.001682 0.05 178.28 |
|
455. D(C 36,C 34,C 31,C 30) 8.95 0.000571 0.01 8.96 |
|
456. D(C 35,C 34,C 31,C 32) -5.11 -0.000272 0.71 -4.40 |
|
457. D(C 35,C 34,C 31,C 30) -174.39 0.001981 0.67 -173.72 |
|
458. D(C 10,C 35,C 34,C 31) -165.33 0.000579 -1.16 -166.49 |
|
459. D(C 6,C 35,C 34,C 36) 173.23 0.000189 -0.01 173.22 |
|
460. D(C 6,C 35,C 34,C 31) -3.55 -0.001182 -0.65 -4.20 |
|
461. D(C 34,C 35,C 10,C 11) -7.07 -0.002768 1.40 -5.67 |
|
462. D(C 34,C 35,C 10,C 9) 170.70 -0.001599 2.54 173.25 |
|
463. D(C 6,C 35,C 10,C 11) -166.38 0.005358 0.77 -165.61 |
|
464. D(C 6,C 35,C 10,C 9) 11.39 0.006527 1.92 13.31 |
|
465. D(C 34,C 35,C 6,C 7) -141.23 0.006713 -1.83 -143.06 |
|
466. D(C 34,C 35,C 6,C 5) 33.37 0.005965 -0.03 33.34 |
|
467. D(C 10,C 35,C 6,C 7) 20.15 0.003753 -1.25 18.90 |
|
468. D(C 10,C 35,C 34,C 36) 11.46 0.001951 -0.53 10.93 |
|
469. D(C 10,C 35,C 6,C 5) -165.25 0.003004 0.55 -164.71 |
|
470. D(C 41,C 36,C 34,C 35) 173.07 -0.001865 -0.64 172.44 |
|
471. D(C 41,C 36,C 34,C 31) -10.13 -0.000148 -0.00 -10.13 |
|
472. D(C 37,C 36,C 34,C 35) -2.26 0.001045 -0.40 -2.66 |
|
473. D(C 37,C 36,C 34,C 31) 174.54 0.002763 0.23 174.77 |
|
474. D(C 38,C 37,C 36,C 34) 174.39 -0.002777 -0.24 174.15 |
|
475. D(C 11,C 37,C 36,C 41) 173.52 -0.001038 0.73 174.26 |
|
476. D(C 11,C 37,C 36,C 34) -11.18 -0.003911 0.49 -10.69 |
|
477. D(C 38,C 37,C 11,C 12) -7.98 -0.001152 0.61 -7.36 |
|
478. D(C 38,C 37,C 11,C 10) -170.02 0.000605 1.13 -168.89 |
|
479. D(C 36,C 37,C 11,C 12) 177.75 0.000205 -0.14 177.60 |
|
480. D(C 38,C 37,C 36,C 41) -0.90 0.000097 -0.00 -0.91 |
|
481. D(C 36,C 37,C 11,C 10) 15.71 0.001963 0.37 16.08 |
|
482. D(C 39,C 38,C 37,C 36) -4.06 -0.000024 0.06 -3.99 |
|
483. D(C 39,C 38,C 37,C 11) -178.40 0.001375 -0.69 -179.08 |
|
484. D(C 14,C 38,C 37,C 36) 172.42 -0.000849 0.43 172.85 |
|
485. D(C 14,C 38,C 37,C 11) -1.92 0.000551 -0.32 -2.24 |
|
486. D(C 39,C 38,C 14,C 15) -1.74 -0.000274 -0.19 -1.93 |
|
487. D(C 39,C 38,C 14,C 13) 175.41 0.000153 -0.30 175.11 |
|
488. D(C 37,C 38,C 14,C 15) -178.25 0.000549 -0.55 -178.80 |
|
489. D(C 37,C 38,C 14,C 13) -1.10 0.000976 -0.67 -1.76 |
|
490. D(C 40,C 39,C 38,C 14) -171.65 0.000744 -0.29 -171.93 |
|
491. D(C 17,C 39,C 38,C 37) -179.43 -0.000614 0.42 -179.01 |
|
492. D(C 17,C 39,C 38,C 14) 4.06 0.000234 0.06 4.12 |
|
493. D(C 40,C 39,C 17,C 18) -8.22 -0.000440 0.36 -7.86 |
|
494. D(C 40,C 39,C 17,C 16) 172.70 -0.000447 0.47 173.17 |
|
495. D(C 38,C 39,C 17,C 18) 176.06 -0.000039 0.01 176.08 |
|
496. D(C 40,C 39,C 38,C 37) 4.86 -0.000104 0.08 4.94 |
|
497. D(C 38,C 39,C 17,C 16) -3.02 -0.000046 0.13 -2.90 |
|
498. D(C 41,C 40,C 20,C 21) 0.58 -0.000002 -0.40 0.18 |
|
499. D(C 41,C 40,C 20,C 19) -179.81 -0.000207 -0.84 -180.65 |
|
500. D(C 39,C 40,C 20,C 21) -175.93 0.000082 -0.53 -176.47 |
|
501. D(C 39,C 40,C 20,C 19) 3.68 -0.000123 -0.97 2.71 |
|
502. D(C 41,C 40,C 39,C 38) -0.65 0.000205 -0.29 -0.94 |
|
503. D(C 41,C 40,C 39,C 17) -176.36 0.000644 -0.63 -176.99 |
|
504. D(C 20,C 40,C 39,C 38) 175.86 0.000036 -0.15 175.70 |
|
505. D(C 20,C 40,C 39,C 17) 0.15 0.000475 -0.50 -0.35 |
|
506. D(C 42,C 41,C 40,C 39) 179.46 0.000680 0.41 179.87 |
|
507. D(C 42,C 41,C 40,C 20) 2.94 0.000927 0.28 3.22 |
|
508. D(C 36,C 41,C 40,C 39) -4.35 -0.000325 0.35 -4.00 |
|
509. D(C 36,C 41,C 40,C 20) 179.13 -0.000078 0.21 179.34 |
|
510. D(C 42,C 41,C 36,C 37) -178.64 -0.001364 -0.26 -178.90 |
|
511. D(C 42,C 41,C 36,C 34) 6.03 0.001218 -0.03 6.00 |
|
512. D(C 40,C 41,C 36,C 37) 5.12 -0.000137 -0.20 4.91 |
|
513. D(C 40,C 41,C 36,C 34) -170.22 0.002444 0.03 -170.18 |
|
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000759 0.03 -0.79 |
|
515. D(C 22,C 42,C 41,C 40) -3.16 -0.001091 0.12 -3.04 |
|
516. D(C 22,C 42,C 41,C 36) -179.40 0.000016 0.18 -179.22 |
|
517. D(C 41,C 42,C 30,C 31) -0.25 0.000922 -0.02 -0.26 |
|
518. D(C 41,C 42,C 30,C 29) -171.70 0.000742 0.23 -171.47 |
|
519. D(C 22,C 42,C 30,C 31) 178.33 0.000185 -0.17 178.16 |
|
520. D(C 22,C 42,C 30,C 29) 6.87 0.000005 0.08 6.95 |
|
521. D(C 41,C 42,C 22,C 23) 176.60 -0.000614 -0.34 176.26 |
|
522. D(C 41,C 42,C 22,C 21) -0.04 0.000304 -0.38 -0.42 |
|
523. D(C 30,C 42,C 22,C 23) -2.02 0.000060 -0.20 -2.22 |
|
524. D(C 30,C 42,C 41,C 40) 175.42 -0.001866 -0.03 175.39 |
|
525. D(C 30,C 42,C 22,C 21) -178.65 0.000978 -0.24 -178.89 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 33 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.928677 -2.289439 4.557489 |
|
C 5.855380 -1.492454 3.497943 |
|
C 7.120737 -0.935455 2.924037 |
|
C 6.975986 -0.234535 1.584233 |
|
C 8.252733 0.543652 1.295865 |
|
C 9.320587 -0.532009 1.306463 |
|
C 10.525618 -0.319919 0.517484 |
|
C 10.588115 -0.518877 -0.949926 |
|
C 11.180044 0.829991 -1.370886 |
|
C 12.623060 1.015785 -0.877411 |
|
C 12.830135 0.530039 0.523634 |
|
C 14.067607 0.543134 1.208125 |
|
C 15.202557 1.310522 0.576712 |
|
C 16.534146 1.269677 1.323780 |
|
C 16.443389 0.949029 2.784457 |
|
C 17.579585 1.135488 3.557963 |
|
C 17.569043 0.833596 4.901399 |
|
C 16.442715 0.284410 5.494412 |
|
C 16.520172 -0.002870 6.965980 |
|
C 15.391626 -0.858737 7.541196 |
|
C 14.228802 -1.115649 6.624391 |
|
C 13.192927 -1.843715 7.133285 |
|
C 12.023994 -2.097503 6.396054 |
|
C 10.939389 -2.714062 7.006942 |
|
C 9.723279 -2.817724 6.347897 |
|
C 8.558533 -3.209049 7.042346 |
|
C 7.332474 -3.045586 6.477749 |
|
C 7.213985 -2.606065 5.149027 |
|
C 8.368334 -2.409270 4.384411 |
|
C 9.626403 -2.422709 4.979568 |
|
C 10.765842 -1.880438 4.300568 |
|
C 10.669558 -1.406408 2.975495 |
|
C 9.445496 -1.507854 2.289436 |
|
C 8.175215 -2.032411 2.934745 |
|
C 11.788440 -0.611693 2.441789 |
|
C 11.715003 0.013709 1.165030 |
|
C 12.984240 -0.487120 3.143058 |
|
C 14.100008 0.198774 2.552922 |
|
C 15.288237 0.422244 3.361574 |
|
C 15.304118 0.046417 4.721386 |
|
C 14.177329 -0.660637 5.293068 |
|
C 13.058422 -0.955666 4.497899 |
|
C 11.949513 -1.650331 5.045726 |
|
H 5.040877 -2.668593 5.043692 |
|
H 4.918601 -1.229805 3.032047 |
|
H 7.549560 -0.197960 3.628914 |
|
H 6.081391 0.389144 1.617911 |
|
H 6.860230 -0.957214 0.769533 |
|
H 8.388667 1.403829 1.957156 |
|
H 8.277859 0.852792 0.245927 |
|
H 9.579081 -0.613682 -1.352652 |
|
H 11.193688 -1.359179 -1.306157 |
|
H 11.167078 0.939074 -2.456499 |
|
H 10.543035 1.615544 -0.951398 |
|
H 13.259293 0.383335 -1.511687 |
|
H 12.935532 2.047202 -1.030785 |
|
H 14.862510 2.349987 0.510575 |
|
H 15.377850 0.957212 -0.439439 |
|
H 17.189962 0.510822 0.878799 |
|
H 17.037758 2.229805 1.190956 |
|
H 18.472259 1.534329 3.098279 |
|
H 18.453552 0.996404 5.500868 |
|
H 16.563768 0.958398 7.487698 |
|
H 17.477013 -0.498347 7.155262 |
|
H 15.792197 -1.832834 7.838635 |
|
H 15.004746 -0.396928 8.454025 |
|
H 13.253246 -2.225673 8.142766 |
|
H 11.026547 -3.047960 8.030038 |
|
H 8.660101 -3.587450 8.049114 |
|
H 6.438340 -3.238821 7.054289 |
|
H 7.842498 -2.931226 2.388222 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.203575 -4.326413 8.612406 |
|
1 C 6.0000 0 12.011 11.065064 -2.820329 6.610154 |
|
2 C 6.0000 0 12.011 13.456242 -1.767753 5.525629 |
|
3 C 6.0000 0 12.011 13.182704 -0.443207 2.993766 |
|
4 C 6.0000 0 12.011 15.595405 1.027354 2.448830 |
|
5 C 6.0000 0 12.011 17.613358 -1.005351 2.468858 |
|
6 C 6.0000 0 12.011 19.890536 -0.604559 0.977904 |
|
7 C 6.0000 0 12.011 20.008638 -0.980535 -1.795100 |
|
8 C 6.0000 0 12.011 21.127222 1.568455 -2.590600 |
|
9 C 6.0000 0 12.011 23.854126 1.919555 -1.658066 |
|
10 C 6.0000 0 12.011 24.245442 1.001628 0.989524 |
|
11 C 6.0000 0 12.011 26.583925 1.026374 2.283025 |
|
12 C 6.0000 0 12.011 28.728669 2.476527 1.089828 |
|
13 C 6.0000 0 12.011 31.245007 2.399342 2.501581 |
|
14 C 6.0000 0 12.011 31.073502 1.793405 5.261861 |
|
15 C 6.0000 0 12.011 33.220601 2.145760 6.723575 |
|
16 C 6.0000 0 12.011 33.200680 1.575269 9.262302 |
|
17 C 6.0000 0 12.011 31.072227 0.537457 10.382935 |
|
18 C 6.0000 0 12.011 31.218601 -0.005423 13.163795 |
|
19 C 6.0000 0 12.011 29.085958 -1.622778 14.250795 |
|
20 C 6.0000 0 12.011 26.888539 -2.108271 12.518285 |
|
21 C 6.0000 0 12.011 24.931019 -3.484117 13.479955 |
|
22 C 6.0000 0 12.011 22.722056 -3.963706 12.086791 |
|
23 C 6.0000 0 12.011 20.672450 -5.128833 13.241202 |
|
24 C 6.0000 0 12.011 18.374335 -5.324726 11.995786 |
|
25 C 6.0000 0 12.011 16.173284 -6.064224 13.308105 |
|
26 C 6.0000 0 12.011 13.856367 -5.755323 12.241171 |
|
27 C 6.0000 0 12.011 13.632457 -4.924749 9.730250 |
|
28 C 6.0000 0 12.011 15.813859 -4.552860 8.285336 |
|
29 C 6.0000 0 12.011 18.191265 -4.578257 9.410020 |
|
30 C 6.0000 0 12.011 20.344492 -3.553512 8.126896 |
|
31 C 6.0000 0 12.011 20.162542 -2.657726 5.622870 |
|
32 C 6.0000 0 12.011 17.849400 -2.849430 4.326407 |
|
33 C 6.0000 0 12.011 15.448917 -3.840699 5.545864 |
|
34 C 6.0000 0 12.011 22.276923 -1.155931 4.614312 |
|
35 C 6.0000 0 12.011 22.138147 0.025907 2.201588 |
|
36 C 6.0000 0 12.011 24.536658 -0.920524 5.939520 |
|
37 C 6.0000 0 12.011 26.645153 0.375628 4.824323 |
|
38 C 6.0000 0 12.011 28.890581 0.797925 6.352454 |
|
39 C 6.0000 0 12.011 28.920592 0.087716 8.922127 |
|
40 C 6.0000 0 12.011 26.791268 -1.248424 10.002450 |
|
41 C 6.0000 0 12.011 24.676841 -1.805948 8.499798 |
|
42 C 6.0000 0 12.011 22.581306 -3.118673 9.535040 |
|
43 H 1.0000 0 1.008 9.525876 -5.042910 9.531196 |
|
44 H 1.0000 0 1.008 9.294809 -2.323995 5.729738 |
|
45 H 1.0000 0 1.008 14.266601 -0.374090 6.857654 |
|
46 H 1.0000 0 1.008 11.492164 0.735376 3.057408 |
|
47 H 1.0000 0 1.008 12.963956 -1.808872 1.454206 |
|
48 H 1.0000 0 1.008 15.852283 2.652852 3.698489 |
|
49 H 1.0000 0 1.008 15.642887 1.611544 0.464734 |
|
50 H 1.0000 0 1.008 18.101840 -1.159691 -2.556143 |
|
51 H 1.0000 0 1.008 21.153005 -2.568475 -2.468279 |
|
52 H 1.0000 0 1.008 21.102719 1.774592 -4.642111 |
|
53 H 1.0000 0 1.008 19.923449 3.052936 -1.797882 |
|
54 H 1.0000 0 1.008 25.056432 0.724399 -2.856675 |
|
55 H 1.0000 0 1.008 24.444613 3.868652 -1.947901 |
|
56 H 1.0000 0 1.008 28.086073 4.440832 0.964848 |
|
57 H 1.0000 0 1.008 29.059926 1.808868 -0.830420 |
|
58 H 1.0000 0 1.008 32.484321 0.965313 1.660689 |
|
59 H 1.0000 0 1.008 32.196697 4.213721 2.250580 |
|
60 H 1.0000 0 1.008 34.907510 2.899461 5.854899 |
|
61 H 1.0000 0 1.008 34.872159 1.882931 10.395134 |
|
62 H 1.0000 0 1.008 31.300984 1.811109 14.149699 |
|
63 H 1.0000 0 1.008 33.026768 -0.941739 13.521485 |
|
64 H 1.0000 0 1.008 29.842927 -3.463554 14.812874 |
|
65 H 1.0000 0 1.008 28.354861 -0.750086 15.975791 |
|
66 H 1.0000 0 1.008 25.045005 -4.205912 15.387597 |
|
67 H 1.0000 0 1.008 20.837155 -5.759809 15.174572 |
|
68 H 1.0000 0 1.008 16.365218 -6.779298 15.210622 |
|
69 H 1.0000 0 1.008 12.166700 -6.120484 13.330674 |
|
70 H 1.0000 0 1.008 14.820174 -5.539215 4.513085 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:36.599 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.01854316795026 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3721305 -0.108372E+03 0.107E-01 0.81 0.0 T |
|
2 -108.3721226 0.781932E-05 0.644E-02 0.81 1.0 T |
|
3 -108.3715237 0.598909E-03 0.776E-02 0.81 1.0 T |
|
4 -108.3721321 -0.608327E-03 0.829E-03 0.81 1.4 T |
|
5 -108.3721371 -0.503894E-05 0.259E-03 0.81 4.6 T |
|
6 -108.3721376 -0.539919E-06 0.821E-04 0.81 14.5 T |
|
7 -108.3721376 -0.165036E-08 0.475E-04 0.81 25.0 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6526288 -17.7589 |
|
... ... ... ... |
|
94 2.0000 -0.3819959 -10.3946 |
|
95 2.0000 -0.3793886 -10.3237 |
|
96 2.0000 -0.3736819 -10.1684 |
|
97 2.0000 -0.3659242 -9.9573 |
|
98 2.0000 -0.3617159 -9.8428 |
|
99 2.0000 -0.3417394 -9.2992 |
|
100 2.0000 -0.3174880 -8.6393 (HOMO) |
|
101 0.0000 -0.2875912 -7.8258 (LUMO) |
|
102 -0.2561772 -6.9709 |
|
103 -0.2428696 -6.6088 |
|
104 -0.2306898 -6.2774 |
|
105 -0.2273667 -6.1870 |
|
... ... ... |
|
200 0.7593710 20.6635 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0298968 Eh 0.8135 eV |
|
Fermi-level -0.3025396 Eh -8.2325 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.144 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.433%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.087%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.251%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.181%) |
|
iterations ... 0 min, 0.045 sec ( 30.897%) |
|
molecular gradient ... 0 min, 0.075 sec ( 51.611%) |
|
printout ... 0 min, 0.002 sec ( 1.530%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.453769819924 Eh :: |
|
:: gradient norm 0.143263681130 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.813533810849 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.372137632137 Eh :: |
|
:: -> isotropic ES 0.005996347188 Eh :: |
|
:: -> anisotropic ES 0.012163365735 Eh :: |
|
:: -> anisotropic XC 0.047900439837 Eh :: |
|
:: -> dispersion -0.113547163520 Eh :: |
|
:: repulsion energy 1.918200228065 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.453769819924 Eh | |
|
| GRADIENT NORM 0.143263681130 Eh/α | |
|
| HOMO-LUMO GAP 0.813533810849 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:36.772 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.145 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.144 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.453769819920 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.453769820 Eh |
|
Current gradient norm .... 0.143263681 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.020386390 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.209025779 -0.024544740 0.000079452 0.008058966 0.009347464 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 5.416667811 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0473026781 RMS(Int)= 0.3874915024 |
|
Iter 1: RMS(Cart)= 0.0008011828 RMS(Int)= 0.0003139171 |
|
Iter 2: RMS(Cart)= 0.0000293273 RMS(Int)= 0.0000128908 |
|
Iter 3: RMS(Cart)= 0.0000013235 RMS(Int)= 0.0000006388 |
|
Iter 4: RMS(Cart)= 0.0000000609 RMS(Int)= 0.0000000329 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0059818740 0.0000050000 NO |
|
RMS gradient 0.0047109977 0.0001000000 NO |
|
MAX gradient 0.0342017475 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0713006230 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0066 Max(Angles) 0.44 |
|
Max(Dihed) 4.09 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3279 -0.004269 0.0002 1.3281 |
|
2. B(C 2,C 1) 1.4969 -0.000367 -0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5190 -0.004561 0.0004 1.5194 |
|
4. B(C 4,C 3) 1.5228 -0.000200 0.0004 1.5231 |
|
5. B(C 5,C 4) 1.5157 0.002469 0.0011 1.5168 |
|
6. B(C 6,C 5) 1.4559 0.011154 -0.0066 1.4492 |
|
7. B(C 7,C 6) 1.4822 -0.010856 0.0018 1.4840 |
|
8. B(C 8,C 7) 1.5320 -0.005384 0.0004 1.5324 |
|
9. B(C 9,C 8) 1.5363 0.002542 0.0010 1.5373 |
|
10. B(C 10,C 9) 1.4972 -0.006518 0.0001 1.4974 |
|
11. B(C 11,C 10) 1.4142 0.027447 -0.0017 1.4126 |
|
12. B(C 12,C 11) 1.5085 0.003859 -0.0003 1.5082 |
|
13. B(C 13,C 12) 1.5274 -0.000268 -0.0002 1.5272 |
|
14. B(C 14,C 13) 1.4982 -0.001828 -0.0000 1.4982 |
|
15. B(C 15,C 14) 1.3871 0.004906 -0.0003 1.3868 |
|
16. B(C 16,C 15) 1.3770 -0.007709 0.0005 1.3775 |
|
17. B(C 17,C 16) 1.3863 0.003601 -0.0002 1.3861 |
|
18. B(C 18,C 17) 1.5013 -0.001120 -0.0000 1.5013 |
|
19. B(C 19,C 18) 1.5287 -0.001450 -0.0002 1.5285 |
|
20. B(C 20,C 19) 1.5029 -0.001115 0.0001 1.5030 |
|
21. B(C 21,C 20) 1.3646 -0.001710 -0.0002 1.3644 |
|
22. B(C 22,C 21) 1.4051 -0.008375 0.0007 1.4058 |
|
23. B(C 23,C 22) 1.3891 -0.000057 -0.0002 1.3889 |
|
24. B(C 24,C 23) 1.3871 -0.007240 0.0004 1.3875 |
|
25. B(C 25,C 24) 1.4114 -0.002011 0.0003 1.4117 |
|
26. B(C 26,C 25) 1.3597 -0.003225 -0.0000 1.3597 |
|
27. B(C 27,C 26) 1.4045 -0.001085 0.0004 1.4049 |
|
28. B(C 27,C 0) 1.4499 -0.002671 0.0002 1.4501 |
|
29. B(C 28,C 27) 1.3985 0.002020 -0.0009 1.3976 |
|
30. B(C 29,C 28) 1.3918 -0.009780 0.0014 1.3932 |
|
31. B(C 29,C 24) 1.4275 0.000055 -0.0001 1.4274 |
|
32. B(C 30,C 29) 1.4330 0.005147 -0.0009 1.4321 |
|
33. B(C 31,C 30) 1.4106 -0.008243 0.0018 1.4124 |
|
34. B(C 32,C 31) 1.4069 -0.017811 -0.0007 1.4061 |
|
35. B(C 32,C 5) 1.3907 -0.006387 0.0001 1.3909 |
|
36. B(C 33,C 32) 1.5183 0.000179 -0.0008 1.5175 |
|
37. B(C 33,C 28) 1.5102 -0.003704 0.0002 1.5104 |
|
38. B(C 33,C 2) 1.5216 -0.006142 -0.0001 1.5215 |
|
39. B(C 34,C 31) 1.4725 0.034202 -0.0017 1.4709 |
|
40. B(C 35,C 34) 1.4236 -0.008331 -0.0007 1.4229 |
|
41. B(C 35,C 10) 1.3862 -0.018108 0.0005 1.3867 |
|
42. B(C 35,C 6) 1.3947 0.000121 -0.0004 1.3943 |
|
43. B(C 36,C 34) 1.3918 -0.009436 0.0009 1.3928 |
|
44. B(C 37,C 36) 1.4365 0.015044 -0.0014 1.4352 |
|
45. B(C 37,C 11) 1.3886 -0.019595 0.0013 1.3899 |
|
46. B(C 38,C 37) 1.4546 0.011279 -0.0009 1.4537 |
|
47. B(C 38,C 14) 1.3946 -0.006459 0.0004 1.3950 |
|
48. B(C 39,C 38) 1.4109 -0.005171 0.0000 1.4109 |
|
49. B(C 39,C 17) 1.3966 -0.004290 0.0003 1.3969 |
|
50. B(C 40,C 39) 1.4479 0.009851 -0.0004 1.4475 |
|
51. B(C 40,C 20) 1.4079 -0.005290 0.0007 1.4085 |
|
52. B(C 41,C 40) 1.4040 0.001332 -0.0005 1.4035 |
|
53. B(C 41,C 36) 1.4355 0.006355 -0.0003 1.4352 |
|
54. B(C 42,C 41) 1.4186 0.002055 0.0007 1.4193 |
|
55. B(C 42,C 30) 1.4175 0.002486 -0.0006 1.4169 |
|
56. B(C 42,C 22) 1.4244 0.000217 0.0001 1.4245 |
|
57. B(H 43,C 0) 1.0809 -0.000246 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0787 -0.000542 0.0000 1.0787 |
|
59. B(H 45,C 2) 1.1066 0.000604 0.0001 1.1067 |
|
60. B(H 46,C 3) 1.0911 -0.002136 0.0001 1.0912 |
|
61. B(H 47,C 3) 1.0952 0.001266 -0.0001 1.0951 |
|
62. B(H 48,C 4) 1.0935 0.006788 -0.0008 1.0927 |
|
63. B(H 49,C 4) 1.0948 -0.002169 0.0002 1.0950 |
|
64. B(H 50,C 7) 1.0906 -0.002294 -0.0001 1.0905 |
|
65. B(H 51,C 7) 1.0953 0.005446 -0.0004 1.0950 |
|
66. B(H 52,C 8) 1.0912 -0.002635 0.0002 1.0913 |
|
67. B(H 53,C 8) 1.0949 0.001366 -0.0001 1.0948 |
|
68. B(H 54,C 9) 1.0987 -0.000544 -0.0001 1.0986 |
|
69. B(H 55,C 9) 1.0886 -0.001513 0.0003 1.0889 |
|
70. B(H 56,C 12) 1.0957 -0.000179 0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0900 -0.001639 0.0002 1.0903 |
|
72. B(H 58,C 13) 1.0973 0.000407 0.0001 1.0973 |
|
73. B(H 59,C 13) 1.0923 -0.000476 -0.0000 1.0923 |
|
74. B(H 60,C 15) 1.0804 -0.000388 0.0000 1.0804 |
|
75. B(H 61,C 16) 1.0808 -0.000189 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0946 -0.000226 0.0001 1.0947 |
|
77. B(H 63,C 18) 1.0940 0.000109 -0.0000 1.0940 |
|
78. B(H 64,C 19) 1.0944 -0.000215 0.0002 1.0947 |
|
79. B(H 65,C 19) 1.0937 0.000238 -0.0002 1.0935 |
|
80. B(H 66,C 21) 1.0810 -0.000480 0.0000 1.0810 |
|
81. B(H 67,C 23) 1.0797 -0.000461 0.0000 1.0798 |
|
82. B(H 68,C 25) 1.0803 -0.000092 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0813 -0.000045 -0.0000 1.0813 |
|
84. B(H 70,C 33) 1.1033 0.002011 -0.0001 1.1032 |
|
85. A(C 1,C 0,C 27) 120.37 -0.000044 -0.01 120.36 |
|
86. A(C 27,C 0,H 43) 117.90 0.000208 -0.01 117.90 |
|
87. A(C 1,C 0,H 43) 121.61 -0.000328 0.04 121.65 |
|
88. A(C 0,C 1,C 2) 118.86 0.001094 0.01 118.87 |
|
89. A(C 0,C 1,H 44) 122.60 -0.000269 -0.02 122.58 |
|
90. A(C 2,C 1,H 44) 118.55 -0.000823 -0.01 118.54 |
|
91. A(C 33,C 2,H 45) 101.97 0.001279 -0.17 101.80 |
|
92. A(C 3,C 2,C 33) 113.88 -0.000184 0.07 113.96 |
|
93. A(C 1,C 2,H 45) 109.35 0.000741 0.07 109.42 |
|
94. A(C 1,C 2,C 33) 108.35 -0.002576 0.21 108.56 |
|
95. A(C 1,C 2,C 3) 115.42 0.004932 -0.15 115.28 |
|
96. A(C 3,C 2,H 45) 106.93 -0.004611 -0.04 106.90 |
|
97. A(C 2,C 3,C 4) 108.84 0.003652 0.03 108.88 |
|
98. A(C 4,C 3,H 46) 113.65 -0.003657 0.07 113.72 |
|
99. A(C 2,C 3,H 47) 111.21 -0.000799 0.15 111.35 |
|
100. A(C 4,C 3,H 47) 106.56 0.000520 -0.07 106.49 |
|
101. A(C 2,C 3,H 46) 108.34 -0.000756 -0.17 108.17 |
|
102. A(H 46,C 3,H 47) 108.27 0.001000 -0.01 108.26 |
|
103. A(C 3,C 4,H 48) 113.06 0.000528 0.19 113.25 |
|
104. A(C 3,C 4,H 49) 110.19 0.001271 -0.13 110.06 |
|
105. A(C 5,C 4,H 48) 117.80 0.013287 0.17 117.98 |
|
106. A(C 3,C 4,C 5) 103.10 -0.009485 0.08 103.19 |
|
107. A(H 48,C 4,H 49) 110.79 0.001407 -0.09 110.70 |
|
108. A(C 5,C 4,H 49) 101.01 -0.008454 -0.34 100.66 |
|
109. A(C 4,C 5,C 6) 118.42 -0.005465 -0.30 118.12 |
|
110. A(C 4,C 5,C 32) 124.48 -0.000088 0.44 124.93 |
|
111. A(C 6,C 5,C 32) 114.26 0.004657 0.35 114.62 |
|
112. A(C 7,C 6,C 35) 117.12 -0.001047 -0.16 116.96 |
|
113. A(C 5,C 6,C 35) 119.28 0.008931 0.18 119.46 |
|
114. A(C 5,C 6,C 7) 123.50 -0.007883 -0.10 123.40 |
|
115. A(C 6,C 7,H 51) 116.63 0.011485 -0.21 116.43 |
|
116. A(C 8,C 7,H 50) 109.42 0.001174 0.17 109.60 |
|
117. A(C 6,C 7,H 50) 109.77 -0.000815 0.05 109.82 |
|
118. A(C 6,C 7,C 8) 99.80 -0.014536 0.25 100.05 |
|
119. A(H 50,C 7,H 51) 108.95 -0.002296 0.01 108.96 |
|
120. A(C 8,C 7,H 51) 111.87 0.004087 -0.25 111.62 |
|
121. A(C 7,C 8,C 9) 112.40 0.006946 0.02 112.42 |
|
122. A(C 9,C 8,H 52) 108.58 -0.001244 -0.04 108.54 |
|
123. A(C 7,C 8,H 52) 110.90 -0.005657 0.02 110.93 |
|
124. A(C 9,C 8,H 53) 109.67 -0.001490 -0.01 109.66 |
|
125. A(H 52,C 8,H 53) 107.61 0.001394 -0.04 107.57 |
|
126. A(C 7,C 8,H 53) 107.56 -0.000129 0.05 107.60 |
|
127. A(C 8,C 9,H 55) 109.81 0.003474 -0.15 109.67 |
|
128. A(C 10,C 9,H 55) 113.55 0.000958 -0.29 113.26 |
|
129. A(C 8,C 9,C 10) 113.03 -0.002346 0.05 113.09 |
|
130. A(C 10,C 9,H 54) 105.86 0.001390 0.32 106.18 |
|
131. A(C 8,C 9,H 54) 106.79 -0.004289 0.19 106.98 |
|
132. A(H 54,C 9,H 55) 107.33 0.000454 -0.09 107.24 |
|
133. A(C 11,C 10,C 35) 118.91 -0.001236 -0.11 118.80 |
|
134. A(C 9,C 10,C 35) 116.27 -0.010746 0.01 116.27 |
|
135. A(C 9,C 10,C 11) 124.81 0.012003 0.11 124.92 |
|
136. A(C 10,C 11,C 37) 119.14 -0.005556 -0.05 119.08 |
|
137. A(C 12,C 11,C 37) 120.93 -0.001280 -0.02 120.91 |
|
138. A(C 10,C 11,C 12) 117.42 0.005960 -0.07 117.34 |
|
139. A(H 56,C 12,H 57) 107.53 0.001208 -0.05 107.48 |
|
140. A(C 13,C 12,H 57) 107.88 -0.002045 -0.01 107.88 |
|
141. A(C 11,C 12,C 13) 115.95 0.001220 -0.08 115.87 |
|
142. A(C 11,C 12,H 57) 110.26 0.001341 -0.05 110.22 |
|
143. A(C 13,C 12,H 56) 108.99 -0.000769 0.08 109.08 |
|
144. A(C 11,C 12,H 56) 105.92 -0.000885 0.10 106.02 |
|
145. A(C 12,C 13,C 14) 115.45 -0.000662 -0.08 115.37 |
|
146. A(H 58,C 13,H 59) 106.44 -0.000111 0.02 106.46 |
|
147. A(C 12,C 13,H 59) 108.60 -0.000027 0.04 108.64 |
|
148. A(C 14,C 13,H 59) 109.55 0.000644 0.07 109.62 |
|
149. A(C 14,C 13,H 58) 106.47 -0.000295 -0.01 106.47 |
|
150. A(C 12,C 13,H 58) 109.95 0.000491 -0.04 109.91 |
|
151. A(C 13,C 14,C 15) 117.73 -0.000210 0.10 117.82 |
|
152. A(C 15,C 14,C 38) 119.90 0.001108 -0.01 119.89 |
|
153. A(C 13,C 14,C 38) 122.31 -0.000880 -0.10 122.21 |
|
154. A(C 14,C 15,C 16) 120.55 -0.001412 -0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.16 0.000732 -0.00 120.15 |
|
156. A(C 14,C 15,H 60) 119.29 0.000678 0.01 119.29 |
|
157. A(C 15,C 16,H 61) 120.12 0.000870 -0.01 120.11 |
|
158. A(C 17,C 16,H 61) 119.16 0.000204 0.01 119.17 |
|
159. A(C 15,C 16,C 17) 120.69 -0.001082 0.01 120.70 |
|
160. A(C 18,C 17,C 39) 123.50 0.001489 -0.08 123.42 |
|
161. A(C 16,C 17,C 39) 119.54 0.000729 0.00 119.55 |
|
162. A(C 16,C 17,C 18) 116.95 -0.002217 0.08 117.02 |
|
163. A(C 19,C 18,H 62) 109.98 0.000404 0.07 110.05 |
|
164. A(C 19,C 18,H 63) 109.09 -0.000269 -0.06 109.03 |
|
165. A(H 62,C 18,H 63) 106.29 -0.000021 0.01 106.30 |
|
166. A(C 17,C 18,H 63) 107.54 -0.000146 0.03 107.57 |
|
167. A(C 17,C 18,H 62) 107.53 0.000035 0.04 107.57 |
|
168. A(C 17,C 18,C 19) 115.97 -0.000011 -0.09 115.88 |
|
169. A(C 20,C 19,H 65) 107.92 0.000277 0.11 108.03 |
|
170. A(C 20,C 19,H 64) 107.27 -0.000118 -0.07 107.19 |
|
171. A(C 18,C 19,C 20) 115.94 -0.000265 -0.03 115.90 |
|
172. A(C 18,C 19,H 64) 109.29 -0.000160 -0.02 109.27 |
|
173. A(H 64,C 19,H 65) 106.17 -0.000225 0.01 106.18 |
|
174. A(C 18,C 19,H 65) 109.80 0.000478 0.00 109.81 |
|
175. A(C 19,C 20,C 21) 116.81 -0.004449 0.06 116.87 |
|
176. A(C 21,C 20,C 40) 119.82 0.002020 -0.02 119.80 |
|
177. A(C 19,C 20,C 40) 123.36 0.002427 -0.03 123.33 |
|
178. A(C 20,C 21,C 22) 122.16 0.000094 0.00 122.16 |
|
179. A(C 22,C 21,H 66) 118.20 0.000035 -0.01 118.19 |
|
180. A(C 20,C 21,H 66) 119.63 -0.000135 0.01 119.64 |
|
181. A(C 21,C 22,C 23) 119.93 -0.005280 0.03 119.97 |
|
182. A(C 23,C 22,C 42) 121.02 0.004517 -0.05 120.97 |
|
183. A(C 21,C 22,C 42) 118.96 0.000726 0.02 118.98 |
|
184. A(C 22,C 23,C 24) 120.58 -0.001082 0.01 120.59 |
|
185. A(C 24,C 23,H 67) 119.86 0.000663 0.01 119.87 |
|
186. A(C 22,C 23,H 67) 119.40 0.000323 0.03 119.43 |
|
187. A(C 23,C 24,C 29) 119.62 0.000085 -0.01 119.61 |
|
188. A(C 23,C 24,C 25) 120.69 -0.001812 -0.00 120.69 |
|
189. A(C 25,C 24,C 29) 119.50 0.001629 0.01 119.51 |
|
190. A(C 24,C 25,C 26) 120.43 -0.001109 -0.01 120.42 |
|
191. A(C 26,C 25,H 68) 120.92 0.000385 0.02 120.94 |
|
192. A(C 24,C 25,H 68) 118.56 0.000662 -0.00 118.56 |
|
193. A(C 25,C 26,C 27) 120.43 -0.000447 0.01 120.44 |
|
194. A(C 27,C 26,H 69) 119.38 0.001364 -0.04 119.34 |
|
195. A(C 25,C 26,H 69) 120.18 -0.000927 0.03 120.22 |
|
196. A(C 26,C 27,C 28) 119.45 -0.000679 0.04 119.49 |
|
197. A(C 0,C 27,C 28) 118.55 -0.004002 0.09 118.64 |
|
198. A(C 0,C 27,C 26) 121.94 0.004632 -0.11 121.83 |
|
199. A(C 29,C 28,C 33) 121.90 -0.003226 -0.10 121.80 |
|
200. A(C 27,C 28,C 33) 117.02 0.001741 0.16 117.19 |
|
201. A(C 27,C 28,C 29) 120.73 0.001167 -0.02 120.70 |
|
202. A(C 28,C 29,C 30) 120.83 -0.001772 0.02 120.85 |
|
203. A(C 24,C 29,C 30) 120.33 0.002494 -0.02 120.31 |
|
204. A(C 24,C 29,C 28) 118.29 -0.001032 -0.00 118.29 |
|
205. A(C 31,C 30,C 42) 119.75 -0.001892 -0.00 119.75 |
|
206. A(C 29,C 30,C 42) 118.45 -0.003327 0.04 118.48 |
|
207. A(C 29,C 30,C 31) 121.20 0.005171 -0.06 121.14 |
|
208. A(C 32,C 31,C 34) 121.55 0.005561 -0.03 121.52 |
|
209. A(C 30,C 31,C 34) 118.03 0.000513 -0.04 117.99 |
|
210. A(C 30,C 31,C 32) 119.55 -0.006335 0.06 119.61 |
|
211. A(C 31,C 32,C 33) 123.06 0.006448 -0.02 123.04 |
|
212. A(C 5,C 32,C 33) 117.88 0.003714 0.29 118.18 |
|
213. A(C 5,C 32,C 31) 111.85 -0.014144 0.17 112.02 |
|
214. A(C 28,C 33,C 32) 112.78 -0.000438 0.04 112.82 |
|
215. A(C 2,C 33,C 32) 109.13 -0.003002 -0.30 108.83 |
|
216. A(C 2,C 33,C 28) 105.98 -0.002250 0.13 106.10 |
|
217. A(C 32,C 33,H 70) 108.86 -0.000991 0.01 108.87 |
|
218. A(C 28,C 33,H 70) 108.11 0.002303 -0.07 108.04 |
|
219. A(C 2,C 33,H 70) 112.01 0.004548 0.19 112.21 |
|
220. A(C 35,C 34,C 36) 117.19 -0.004093 -0.04 117.15 |
|
221. A(C 31,C 34,C 36) 121.23 -0.002996 0.06 121.29 |
|
222. A(C 31,C 34,C 35) 121.53 0.007151 0.00 121.53 |
|
223. A(C 10,C 35,C 34) 122.49 0.007713 0.15 122.64 |
|
224. A(C 6,C 35,C 34) 110.81 -0.020899 0.09 110.90 |
|
225. A(C 6,C 35,C 10) 124.08 0.012129 -0.05 124.03 |
|
226. A(C 37,C 36,C 41) 120.23 -0.002680 0.02 120.25 |
|
227. A(C 34,C 36,C 41) 119.39 -0.001462 0.00 119.39 |
|
228. A(C 34,C 36,C 37) 120.20 0.003934 -0.04 120.16 |
|
229. A(C 36,C 37,C 38) 118.65 -0.000756 0.03 118.68 |
|
230. A(C 11,C 37,C 38) 121.29 0.002343 -0.02 121.27 |
|
231. A(C 11,C 37,C 36) 119.88 -0.001680 0.05 119.93 |
|
232. A(C 37,C 38,C 39) 120.27 0.000172 -0.02 120.25 |
|
233. A(C 14,C 38,C 39) 119.35 0.000392 0.01 119.36 |
|
234. A(C 14,C 38,C 37) 120.31 -0.000602 0.02 120.33 |
|
235. A(C 38,C 39,C 40) 120.12 0.001044 -0.01 120.11 |
|
236. A(C 17,C 39,C 40) 119.94 -0.001322 0.05 119.99 |
|
237. A(C 17,C 39,C 38) 119.82 0.000252 -0.02 119.80 |
|
238. A(C 39,C 40,C 41) 119.95 0.002282 0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.79 -0.000006 0.01 119.80 |
|
240. A(C 20,C 40,C 39) 120.18 -0.002284 -0.01 120.17 |
|
241. A(C 40,C 41,C 42) 120.47 -0.003017 0.04 120.51 |
|
242. A(C 36,C 41,C 42) 118.94 0.003016 -0.04 118.90 |
|
243. A(C 36,C 41,C 40) 120.47 -0.000063 -0.01 120.47 |
|
244. A(C 30,C 42,C 41) 121.95 0.002707 0.03 121.98 |
|
245. A(C 22,C 42,C 41) 118.62 0.000086 -0.06 118.56 |
|
246. A(C 22,C 42,C 30) 119.41 -0.002810 0.02 119.43 |
|
247. D(C 2,C 1,C 0,C 27) 0.32 0.000710 -0.28 0.04 |
|
248. D(H 44,C 1,C 0,C 27) -179.73 0.002773 -0.61 -180.33 |
|
249. D(H 44,C 1,C 0,H 43) -3.76 -0.000023 -0.33 -4.09 |
|
250. D(C 2,C 1,C 0,H 43) 176.29 -0.002085 -0.00 176.28 |
|
251. D(C 3,C 2,C 1,H 44) -10.02 0.003437 0.44 -9.58 |
|
252. D(C 33,C 2,C 1,C 0) 40.88 0.003928 -0.03 40.85 |
|
253. D(C 33,C 2,C 1,H 44) -139.07 0.001950 0.28 -138.79 |
|
254. D(H 45,C 2,C 1,H 44) 110.56 0.001383 0.35 110.90 |
|
255. D(H 45,C 2,C 1,C 0) -69.49 0.003362 0.03 -69.46 |
|
256. D(C 3,C 2,C 1,C 0) 169.93 0.005415 0.13 170.07 |
|
257. D(H 46,C 3,C 2,C 33) 169.25 -0.002972 -0.49 168.76 |
|
258. D(C 4,C 3,C 2,C 33) -66.72 -0.005650 -0.49 -67.20 |
|
259. D(C 4,C 3,C 2,C 1) 167.00 -0.006240 -0.72 166.28 |
|
260. D(H 47,C 3,C 2,C 33) 50.37 -0.003251 -0.46 49.91 |
|
261. D(H 46,C 3,C 2,C 1) 42.96 -0.003562 -0.73 42.24 |
|
262. D(H 47,C 3,C 2,H 45) 162.21 -0.004566 -0.66 161.55 |
|
263. D(C 4,C 3,C 2,H 45) 45.12 -0.006965 -0.69 44.43 |
|
264. D(H 47,C 3,C 2,C 1) -75.91 -0.003841 -0.70 -76.61 |
|
265. D(H 46,C 3,C 2,H 45) -78.92 -0.004287 -0.69 -79.61 |
|
266. D(H 48,C 4,C 3,C 2) -69.23 -0.003574 -1.06 -70.29 |
|
267. D(C 5,C 4,C 3,C 2) 59.06 0.006582 -0.65 58.41 |
|
268. D(H 48,C 4,C 3,H 47) 170.76 -0.004894 -1.21 169.55 |
|
269. D(H 49,C 4,C 3,C 2) 166.18 -0.006794 -1.01 165.17 |
|
270. D(H 49,C 4,C 3,H 46) -72.99 -0.007561 -1.15 -74.14 |
|
271. D(H 49,C 4,C 3,H 47) 46.17 -0.008114 -1.17 45.00 |
|
272. D(C 5,C 4,C 3,H 46) 179.88 0.005815 -0.79 179.09 |
|
273. D(C 5,C 4,C 3,H 47) -60.96 0.005262 -0.80 -61.76 |
|
274. D(H 48,C 4,C 3,H 46) 51.60 -0.004341 -1.19 50.40 |
|
275. D(C 6,C 5,C 4,H 48) -81.74 -0.001235 0.38 -81.36 |
|
276. D(C 6,C 5,C 4,H 49) 39.02 0.001538 0.08 39.10 |
|
277. D(C 6,C 5,C 4,C 3) 152.99 -0.002982 -0.07 152.92 |
|
278. D(C 32,C 5,C 4,H 48) 78.07 -0.003485 2.03 80.10 |
|
279. D(C 32,C 5,C 4,H 49) -161.17 -0.000712 1.73 -159.44 |
|
280. D(C 32,C 5,C 4,C 3) -47.20 -0.005232 1.58 -45.62 |
|
281. D(C 35,C 6,C 5,C 4) 105.23 -0.023053 2.41 107.64 |
|
282. D(C 35,C 6,C 5,C 32) -56.59 -0.020334 0.88 -55.70 |
|
283. D(C 7,C 6,C 5,C 4) -78.63 -0.023035 4.09 -74.54 |
|
284. D(C 7,C 6,C 5,C 32) 119.56 -0.020316 2.56 122.11 |
|
285. D(H 51,C 7,C 6,C 35) 64.60 -0.002645 -0.07 64.53 |
|
286. D(H 50,C 7,C 6,C 5) 12.87 0.002110 -1.87 11.00 |
|
287. D(C 8,C 7,C 6,C 35) -56.03 -0.003405 0.17 -55.86 |
|
288. D(C 8,C 7,C 6,C 5) 127.75 -0.003788 -1.51 126.24 |
|
289. D(H 51,C 7,C 6,C 5) -111.62 -0.003028 -1.75 -113.38 |
|
290. D(H 50,C 7,C 6,C 35) -170.91 0.002493 -0.18 -171.09 |
|
291. D(H 53,C 8,C 7,H 51) -178.08 -0.003269 -0.04 -178.12 |
|
292. D(H 53,C 8,C 7,H 50) 61.09 -0.003833 -0.00 61.08 |
|
293. D(H 52,C 8,C 7,H 51) 64.50 -0.001735 -0.04 64.47 |
|
294. D(H 52,C 8,C 7,C 6) -171.48 0.005034 -0.25 -171.72 |
|
295. D(H 52,C 8,C 7,H 50) -56.33 -0.002299 0.00 -56.33 |
|
296. D(C 9,C 8,C 7,H 51) -57.26 -0.000942 -0.01 -57.27 |
|
297. D(H 53,C 8,C 7,C 6) -54.06 0.003500 -0.25 -54.31 |
|
298. D(C 9,C 8,C 7,H 50) -178.10 -0.001506 0.03 -178.07 |
|
299. D(C 9,C 8,C 7,C 6) 66.76 0.005827 -0.22 66.54 |
|
300. D(H 55,C 9,C 8,H 53) -49.71 -0.001931 1.61 -48.10 |
|
301. D(H 55,C 9,C 8,C 7) -169.30 -0.005240 1.54 -167.76 |
|
302. D(H 55,C 9,C 8,H 52) 67.62 -0.001811 1.53 69.15 |
|
303. D(H 54,C 9,C 8,H 52) -48.44 -0.001773 1.61 -46.84 |
|
304. D(H 54,C 9,C 8,H 53) -165.77 -0.001892 1.68 -164.09 |
|
305. D(C 10,C 9,C 8,H 53) 78.22 0.000354 1.14 79.36 |
|
306. D(H 54,C 9,C 8,C 7) 74.63 -0.005202 1.62 76.25 |
|
307. D(C 10,C 9,C 8,H 52) -164.45 0.000473 1.07 -163.39 |
|
308. D(C 10,C 9,C 8,C 7) -41.38 -0.002956 1.08 -40.30 |
|
309. D(C 11,C 10,C 9,C 8) 177.96 -0.006085 -0.59 177.37 |
|
310. D(C 11,C 10,C 9,H 54) 61.40 -0.000514 -1.06 60.34 |
|
311. D(C 35,C 10,C 9,H 55) 125.06 -0.003670 -2.09 122.97 |
|
312. D(C 35,C 10,C 9,C 8) -0.89 -0.007275 -1.69 -2.58 |
|
313. D(C 11,C 10,C 9,H 55) -56.09 -0.002480 -0.99 -57.08 |
|
314. D(C 35,C 10,C 9,H 54) -117.45 -0.001704 -2.16 -119.60 |
|
315. D(C 37,C 11,C 10,C 35) -8.06 -0.000996 -1.13 -9.19 |
|
316. D(C 37,C 11,C 10,C 9) 173.12 -0.002120 -2.29 170.83 |
|
317. D(C 12,C 11,C 10,C 35) -170.23 0.002207 -0.73 -170.96 |
|
318. D(C 12,C 11,C 10,C 9) 10.95 0.001083 -1.89 9.07 |
|
319. D(H 57,C 12,C 11,C 37) 142.77 -0.000020 0.10 142.87 |
|
320. D(H 57,C 12,C 11,C 10) -55.39 -0.004052 -0.33 -55.73 |
|
321. D(H 56,C 12,C 11,C 37) -101.18 0.001582 0.08 -101.11 |
|
322. D(H 56,C 12,C 11,C 10) 60.66 -0.002450 -0.36 60.30 |
|
323. D(C 13,C 12,C 11,C 37) 19.83 0.000709 0.20 20.04 |
|
324. D(C 13,C 12,C 11,C 10) -178.33 -0.003323 -0.23 -178.56 |
|
325. D(H 59,C 13,C 12,H 56) -26.51 -0.000642 -1.02 -27.52 |
|
326. D(H 58,C 13,C 12,H 57) -26.13 -0.000858 -1.06 -27.19 |
|
327. D(H 58,C 13,C 12,H 56) -142.60 -0.000764 -1.05 -143.65 |
|
328. D(H 58,C 13,C 12,C 11) 98.05 0.000147 -1.18 96.86 |
|
329. D(H 59,C 13,C 12,C 11) -145.86 0.000269 -1.15 -147.01 |
|
330. D(C 14,C 13,C 12,H 57) -146.59 -0.000384 -0.97 -147.55 |
|
331. D(C 14,C 13,C 12,H 56) 96.94 -0.000290 -0.95 95.99 |
|
332. D(H 59,C 13,C 12,H 57) 89.97 -0.000736 -1.03 88.93 |
|
333. D(C 14,C 13,C 12,C 11) -22.41 0.000622 -1.09 -23.50 |
|
334. D(C 38,C 14,C 13,H 58) -107.97 -0.001731 1.47 -106.50 |
|
335. D(C 38,C 14,C 13,H 59) 137.31 -0.001761 1.41 138.72 |
|
336. D(C 15,C 14,C 13,H 58) 69.13 -0.001273 1.35 70.48 |
|
337. D(C 15,C 14,C 13,H 59) -45.59 -0.001302 1.29 -44.30 |
|
338. D(C 38,C 14,C 13,C 12) 14.36 -0.001753 1.36 15.72 |
|
339. D(C 15,C 14,C 13,C 12) -168.54 -0.001294 1.24 -167.30 |
|
340. D(H 60,C 15,C 14,C 38) 179.35 0.000154 0.12 179.46 |
|
341. D(H 60,C 15,C 14,C 13) 2.17 -0.000234 0.24 2.41 |
|
342. D(C 16,C 15,C 14,C 38) -1.51 0.000040 0.12 -1.39 |
|
343. D(C 16,C 15,C 14,C 13) -178.69 -0.000349 0.24 -178.44 |
|
344. D(H 61,C 16,C 15,C 14) -179.02 -0.000195 0.00 -179.02 |
|
345. D(C 17,C 16,C 15,H 60) -178.08 -0.000027 0.08 -178.00 |
|
346. D(C 17,C 16,C 15,C 14) 2.79 0.000089 0.08 2.86 |
|
347. D(H 61,C 16,C 15,H 60) 0.11 -0.000311 0.01 0.12 |
|
348. D(C 39,C 17,C 16,H 61) -178.76 0.000066 -0.11 -178.87 |
|
349. D(C 39,C 17,C 16,C 15) -0.55 -0.000203 -0.18 -0.74 |
|
350. D(C 18,C 17,C 16,H 61) 2.20 0.000016 0.02 2.22 |
|
351. D(C 18,C 17,C 16,C 15) -179.59 -0.000254 -0.05 -179.64 |
|
352. D(H 63,C 18,C 17,C 39) 135.31 -0.000410 1.22 136.53 |
|
353. D(H 62,C 18,C 17,C 39) -110.59 -0.000488 1.27 -109.33 |
|
354. D(H 62,C 18,C 17,C 16) 68.40 -0.000445 1.13 69.54 |
|
355. D(H 63,C 18,C 17,C 16) -45.69 -0.000367 1.08 -44.61 |
|
356. D(C 19,C 18,C 17,C 39) 12.94 0.000062 1.33 14.27 |
|
357. D(C 19,C 18,C 17,C 16) -168.06 0.000105 1.20 -166.87 |
|
358. D(H 65,C 19,C 18,H 63) 106.02 0.000303 -2.68 103.34 |
|
359. D(H 65,C 19,C 18,C 17) -132.43 -0.000108 -2.75 -135.18 |
|
360. D(H 64,C 19,C 18,H 63) -10.05 0.000395 -2.69 -12.74 |
|
361. D(H 64,C 19,C 18,H 62) -126.26 0.000347 -2.71 -128.97 |
|
362. D(H 64,C 19,C 18,C 17) 111.49 -0.000016 -2.76 108.74 |
|
363. D(C 20,C 19,C 18,H 63) -131.38 0.000863 -2.55 -133.93 |
|
364. D(H 65,C 19,C 18,H 62) -10.18 0.000255 -2.70 -12.88 |
|
365. D(C 20,C 19,C 18,H 62) 112.41 0.000815 -2.57 109.84 |
|
366. D(C 20,C 19,C 18,C 17) -9.83 0.000452 -2.62 -12.45 |
|
367. D(C 40,C 20,C 19,H 65) 126.32 0.000286 2.64 128.96 |
|
368. D(C 40,C 20,C 19,H 64) -119.67 0.000101 2.68 -116.99 |
|
369. D(C 40,C 20,C 19,C 18) 2.73 -0.000378 2.57 5.30 |
|
370. D(C 21,C 20,C 19,H 65) -54.49 0.000121 2.19 -52.30 |
|
371. D(C 21,C 20,C 19,H 64) 59.52 -0.000064 2.23 61.75 |
|
372. D(C 21,C 20,C 19,C 18) -178.07 -0.000543 2.12 -175.95 |
|
373. D(C 22,C 21,C 20,C 19) 177.00 -0.000834 0.60 177.60 |
|
374. D(H 66,C 21,C 20,C 40) 177.53 -0.000679 0.03 177.56 |
|
375. D(H 66,C 21,C 20,C 19) -1.70 -0.000526 0.46 -1.23 |
|
376. D(C 22,C 21,C 20,C 40) -3.78 -0.000987 0.17 -3.61 |
|
377. D(C 42,C 22,C 21,H 66) -177.40 0.000464 0.36 -177.03 |
|
378. D(C 42,C 22,C 21,C 20) 3.89 0.000770 0.23 4.11 |
|
379. D(C 23,C 22,C 21,H 66) 5.89 0.001025 0.34 6.22 |
|
380. D(C 23,C 22,C 21,C 20) -172.83 0.001331 0.20 -172.63 |
|
381. D(H 67,C 23,C 22,C 42) 179.65 0.000471 0.21 179.86 |
|
382. D(H 67,C 23,C 22,C 21) -3.70 -0.000238 0.24 -3.46 |
|
383. D(C 24,C 23,C 22,C 42) -4.92 -0.000902 0.09 -4.83 |
|
384. D(C 24,C 23,C 22,C 21) 171.72 -0.001611 0.12 171.84 |
|
385. D(C 29,C 24,C 23,H 67) -177.60 -0.000389 0.04 -177.55 |
|
386. D(C 29,C 24,C 23,C 22) 7.00 0.001007 0.15 7.15 |
|
387. D(C 25,C 24,C 23,H 67) 7.42 0.000834 -0.01 7.41 |
|
388. D(C 25,C 24,C 23,C 22) -167.98 0.002229 0.10 -167.89 |
|
389. D(H 68,C 25,C 24,C 29) 174.70 -0.000751 0.01 174.71 |
|
390. D(H 68,C 25,C 24,C 23) -10.31 -0.002049 0.07 -10.25 |
|
391. D(C 26,C 25,C 24,C 29) -8.69 -0.001928 0.19 -8.50 |
|
392. D(C 26,C 25,C 24,C 23) 166.30 -0.003225 0.24 166.54 |
|
393. D(H 69,C 26,C 25,H 68) 3.62 0.000587 0.14 3.76 |
|
394. D(H 69,C 26,C 25,C 24) -172.91 0.001784 -0.04 -172.95 |
|
395. D(C 27,C 26,C 25,H 68) -177.32 -0.000119 0.22 -177.10 |
|
396. D(C 27,C 26,C 25,C 24) 6.14 0.001078 0.05 6.19 |
|
397. D(C 28,C 27,C 26,H 69) -177.35 -0.000161 -0.13 -177.47 |
|
398. D(C 28,C 27,C 26,C 25) 3.59 0.000562 -0.21 3.38 |
|
399. D(C 0,C 27,C 26,H 69) 5.50 0.001138 -0.67 4.83 |
|
400. D(C 0,C 27,C 26,C 25) -173.56 0.001860 -0.76 -174.32 |
|
401. D(C 28,C 27,C 0,H 43) 164.93 0.000561 -0.10 164.83 |
|
402. D(C 28,C 27,C 0,C 1) -18.96 -0.002153 0.17 -18.79 |
|
403. D(C 26,C 27,C 0,H 43) -17.90 -0.000638 0.44 -17.45 |
|
404. D(C 26,C 27,C 0,C 1) 158.22 -0.003352 0.71 158.93 |
|
405. D(C 33,C 28,C 27,C 26) 175.73 0.000987 -0.22 175.50 |
|
406. D(C 33,C 28,C 27,C 0) -7.03 -0.000024 0.30 -6.72 |
|
407. D(C 29,C 28,C 27,C 26) -10.92 -0.002254 0.15 -10.77 |
|
408. D(C 29,C 28,C 27,C 0) 166.32 -0.003265 0.68 167.00 |
|
409. D(C 30,C 29,C 28,C 33) 9.78 0.000641 0.45 10.24 |
|
410. D(C 30,C 29,C 28,C 27) -163.24 0.003689 0.04 -163.20 |
|
411. D(C 24,C 29,C 28,C 33) -178.73 -0.001508 0.49 -178.24 |
|
412. D(C 24,C 29,C 28,C 27) 8.25 0.001541 0.08 8.33 |
|
413. D(C 30,C 29,C 24,C 25) 172.98 -0.002007 -0.20 172.78 |
|
414. D(C 30,C 29,C 24,C 23) -2.06 -0.000627 -0.26 -2.32 |
|
415. D(C 28,C 29,C 24,C 25) 1.45 0.000504 -0.24 1.22 |
|
416. D(C 28,C 29,C 24,C 23) -173.59 0.001885 -0.30 -173.89 |
|
417. D(C 42,C 30,C 29,C 28) 166.42 -0.002635 0.17 166.59 |
|
418. D(C 42,C 30,C 29,C 24) -4.89 -0.000135 0.13 -4.76 |
|
419. D(C 31,C 30,C 29,C 28) -4.65 -0.002087 0.41 -4.24 |
|
420. D(C 31,C 30,C 29,C 24) -175.97 0.000413 0.38 -175.59 |
|
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000461 0.00 -3.60 |
|
422. D(C 34,C 31,C 30,C 29) 167.36 -0.001131 -0.23 167.13 |
|
423. D(C 32,C 31,C 30,C 42) -173.14 0.000498 -0.06 -173.21 |
|
424. D(C 32,C 31,C 30,C 29) -2.18 -0.000172 -0.30 -2.48 |
|
425. D(C 33,C 32,C 31,C 34) -165.29 0.004988 -0.74 -166.03 |
|
426. D(C 33,C 32,C 31,C 30) 3.87 0.003392 -0.68 3.20 |
|
427. D(C 5,C 32,C 31,C 34) -15.70 -0.002267 0.21 -15.49 |
|
428. D(C 5,C 32,C 31,C 30) 153.46 -0.003863 0.28 153.74 |
|
429. D(C 33,C 32,C 5,C 6) -165.74 -0.000174 -0.00 -165.74 |
|
430. D(C 33,C 32,C 5,C 4) 33.71 0.003773 -1.49 32.23 |
|
431. D(C 31,C 32,C 5,C 6) 42.95 0.005368 -0.78 42.17 |
|
432. D(C 31,C 32,C 5,C 4) -117.60 0.009314 -2.27 -119.87 |
|
433. D(H 70,C 33,C 32,C 5) 92.96 0.006366 0.50 93.46 |
|
434. D(C 28,C 33,C 32,C 31) 0.82 -0.004245 1.41 2.23 |
|
435. D(C 28,C 33,C 32,C 5) -147.06 0.008307 0.45 -146.61 |
|
436. D(C 2,C 33,C 32,C 5) -29.57 0.003276 0.44 -29.12 |
|
437. D(H 70,C 33,C 28,C 29) 112.77 0.001918 -1.28 111.49 |
|
438. D(H 70,C 33,C 28,C 27) -73.96 -0.001045 -0.89 -74.86 |
|
439. D(C 32,C 33,C 28,C 29) -7.64 0.001870 -1.28 -8.91 |
|
440. D(C 32,C 33,C 28,C 27) 165.63 -0.001094 -0.89 164.74 |
|
441. D(C 2,C 33,C 28,C 29) -126.98 0.007235 -1.02 -128.00 |
|
442. D(C 2,C 33,C 28,C 27) 46.29 0.004271 -0.63 45.66 |
|
443. D(H 70,C 33,C 2,H 45) 171.75 -0.000119 0.66 172.41 |
|
444. D(H 70,C 33,C 2,C 3) -73.45 -0.004884 0.54 -72.91 |
|
445. D(H 70,C 33,C 2,C 1) 56.46 -0.000542 0.59 57.05 |
|
446. D(C 32,C 33,C 2,H 45) -67.63 -0.000469 0.60 -67.04 |
|
447. D(C 32,C 33,C 2,C 3) 47.17 -0.005233 0.47 47.64 |
|
448. D(C 2,C 33,C 32,C 31) 118.32 -0.009276 1.40 119.72 |
|
449. D(C 32,C 33,C 2,C 1) 177.08 -0.000891 0.52 177.60 |
|
450. D(C 28,C 33,C 2,H 45) 54.08 -0.003961 0.56 54.64 |
|
451. D(C 28,C 33,C 2,C 3) 168.88 -0.008726 0.44 169.32 |
|
452. D(H 70,C 33,C 32,C 31) -119.15 -0.006186 1.46 -117.69 |
|
453. D(C 28,C 33,C 2,C 1) -61.21 -0.004384 0.49 -60.72 |
|
454. D(C 36,C 34,C 31,C 32) 178.29 -0.001596 0.06 178.35 |
|
455. D(C 36,C 34,C 31,C 30) 8.96 0.000705 -0.02 8.95 |
|
456. D(C 35,C 34,C 31,C 32) -4.40 -0.000086 0.67 -3.73 |
|
457. D(C 35,C 34,C 31,C 30) -173.72 0.002215 0.59 -173.13 |
|
458. D(C 10,C 35,C 34,C 31) -166.50 0.000490 -1.12 -167.62 |
|
459. D(C 6,C 35,C 34,C 36) 173.21 0.000238 -0.02 173.19 |
|
460. D(C 6,C 35,C 34,C 31) -4.20 -0.001227 -0.60 -4.81 |
|
461. D(C 34,C 35,C 10,C 11) -5.66 -0.002561 1.32 -4.33 |
|
462. D(C 34,C 35,C 10,C 9) 173.26 -0.001275 2.38 175.64 |
|
463. D(C 6,C 35,C 10,C 11) -165.59 0.005304 0.69 -164.90 |
|
464. D(C 6,C 35,C 10,C 9) 13.33 0.006590 1.75 15.08 |
|
465. D(C 34,C 35,C 6,C 7) -143.04 0.006384 -1.66 -144.70 |
|
466. D(C 34,C 35,C 6,C 5) 33.35 0.006105 -0.06 33.28 |
|
467. D(C 10,C 35,C 6,C 7) 18.92 0.003560 -1.08 17.83 |
|
468. D(C 10,C 35,C 34,C 36) 10.92 0.001954 -0.54 10.37 |
|
469. D(C 10,C 35,C 6,C 5) -164.69 0.003281 0.51 -164.18 |
|
470. D(C 41,C 36,C 34,C 35) 172.44 -0.002028 -0.55 171.89 |
|
471. D(C 41,C 36,C 34,C 31) -10.14 -0.000289 0.03 -10.11 |
|
472. D(C 37,C 36,C 34,C 35) -2.66 0.000892 -0.37 -3.03 |
|
473. D(C 37,C 36,C 34,C 31) 174.76 0.002631 0.21 174.97 |
|
474. D(C 38,C 37,C 36,C 34) 174.16 -0.002783 -0.20 173.96 |
|
475. D(C 11,C 37,C 36,C 41) 174.26 -0.001031 0.71 174.97 |
|
476. D(C 11,C 37,C 36,C 34) -10.68 -0.003913 0.52 -10.16 |
|
477. D(C 38,C 37,C 11,C 12) -7.36 -0.001156 0.54 -6.82 |
|
478. D(C 38,C 37,C 11,C 10) -168.89 0.000882 0.99 -167.89 |
|
479. D(C 36,C 37,C 11,C 12) 177.61 0.000164 -0.20 177.41 |
|
480. D(C 38,C 37,C 36,C 41) -0.90 0.000098 -0.01 -0.91 |
|
481. D(C 36,C 37,C 11,C 10) 16.08 0.002202 0.25 16.33 |
|
482. D(C 39,C 38,C 37,C 36) -3.99 -0.000041 0.06 -3.94 |
|
483. D(C 39,C 38,C 37,C 11) -179.08 0.001310 -0.68 -179.76 |
|
484. D(C 14,C 38,C 37,C 36) 172.85 -0.000833 0.40 173.25 |
|
485. D(C 14,C 38,C 37,C 11) -2.24 0.000519 -0.34 -2.58 |
|
486. D(C 39,C 38,C 14,C 15) -1.93 -0.000259 -0.21 -2.14 |
|
487. D(C 39,C 38,C 14,C 13) 175.11 0.000171 -0.33 174.79 |
|
488. D(C 37,C 38,C 14,C 15) -178.80 0.000531 -0.55 -179.35 |
|
489. D(C 37,C 38,C 14,C 13) -1.76 0.000961 -0.66 -2.43 |
|
490. D(C 40,C 39,C 38,C 14) -171.93 0.000711 -0.25 -172.18 |
|
491. D(C 17,C 39,C 38,C 37) -179.00 -0.000600 0.44 -178.56 |
|
492. D(C 17,C 39,C 38,C 14) 4.12 0.000214 0.10 4.22 |
|
493. D(C 40,C 39,C 17,C 18) -7.86 -0.000417 0.30 -7.56 |
|
494. D(C 40,C 39,C 17,C 16) 173.17 -0.000434 0.44 173.60 |
|
495. D(C 38,C 39,C 17,C 18) 176.08 -0.000015 -0.04 176.04 |
|
496. D(C 40,C 39,C 38,C 37) 4.94 -0.000103 0.10 5.04 |
|
497. D(C 38,C 39,C 17,C 16) -2.90 -0.000032 0.10 -2.80 |
|
498. D(C 41,C 40,C 20,C 21) 0.18 -0.000009 -0.42 -0.24 |
|
499. D(C 41,C 40,C 20,C 19) 179.35 -0.000229 -0.87 178.47 |
|
500. D(C 39,C 40,C 20,C 21) -176.47 0.000079 -0.53 -177.00 |
|
501. D(C 39,C 40,C 20,C 19) 2.70 -0.000140 -0.99 1.71 |
|
502. D(C 41,C 40,C 39,C 38) -0.93 0.000219 -0.30 -1.24 |
|
503. D(C 41,C 40,C 39,C 17) -176.98 0.000654 -0.64 -177.63 |
|
504. D(C 20,C 40,C 39,C 38) 175.71 0.000053 -0.19 175.52 |
|
505. D(C 20,C 40,C 39,C 17) -0.35 0.000488 -0.53 -0.87 |
|
506. D(C 42,C 41,C 40,C 39) 179.87 0.000671 0.39 180.26 |
|
507. D(C 42,C 41,C 40,C 20) 3.22 0.000913 0.27 3.49 |
|
508. D(C 36,C 41,C 40,C 39) -4.01 -0.000347 0.35 -3.66 |
|
509. D(C 36,C 41,C 40,C 20) 179.34 -0.000105 0.24 179.58 |
|
510. D(C 42,C 41,C 36,C 37) -178.90 -0.001340 -0.23 -179.13 |
|
511. D(C 42,C 41,C 36,C 34) 6.00 0.001251 -0.05 5.95 |
|
512. D(C 40,C 41,C 36,C 37) 4.91 -0.000108 -0.19 4.72 |
|
513. D(C 40,C 41,C 36,C 34) -170.19 0.002484 -0.01 -170.20 |
|
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000722 0.03 -0.76 |
|
515. D(C 22,C 42,C 41,C 40) -3.04 -0.001068 0.12 -2.92 |
|
516. D(C 22,C 42,C 41,C 36) -179.22 0.000048 0.15 -179.07 |
|
517. D(C 41,C 42,C 30,C 31) -0.26 0.000893 -0.01 -0.28 |
|
518. D(C 41,C 42,C 30,C 29) -171.47 0.000781 0.23 -171.25 |
|
519. D(C 22,C 42,C 30,C 31) 178.16 0.000161 -0.14 178.02 |
|
520. D(C 22,C 42,C 30,C 29) 6.95 0.000049 0.10 7.05 |
|
521. D(C 41,C 42,C 22,C 23) 176.26 -0.000629 -0.33 175.93 |
|
522. D(C 41,C 42,C 22,C 21) -0.42 0.000272 -0.36 -0.79 |
|
523. D(C 30,C 42,C 22,C 23) -2.22 0.000034 -0.21 -2.43 |
|
524. D(C 30,C 42,C 41,C 40) 175.39 -0.001839 -0.00 175.39 |
|
525. D(C 30,C 42,C 22,C 21) -178.90 0.000936 -0.25 -179.14 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 34 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.926640 -2.277841 4.560832 |
|
C 5.854063 -1.506060 3.482382 |
|
C 7.119131 -0.957103 2.900184 |
|
C 6.972546 -0.286173 1.544762 |
|
C 8.239010 0.506363 1.248121 |
|
C 9.328229 -0.547761 1.303889 |
|
C 10.529653 -0.330494 0.523144 |
|
C 10.587441 -0.486027 -0.951523 |
|
C 11.162211 0.879706 -1.341476 |
|
C 12.605102 1.071221 -0.846594 |
|
C 12.829111 0.531762 0.532317 |
|
C 14.069866 0.528267 1.207791 |
|
C 15.204427 1.295579 0.576271 |
|
C 16.538906 1.241230 1.316820 |
|
C 16.448446 0.933496 2.780256 |
|
C 17.581133 1.133309 3.555078 |
|
C 17.570043 0.838316 4.900582 |
|
C 16.447642 0.281678 5.493676 |
|
C 16.522282 0.000920 6.966678 |
|
C 15.413825 -0.886087 7.533026 |
|
C 14.239526 -1.126910 6.626451 |
|
C 13.199573 -1.844970 7.140943 |
|
C 12.026109 -2.092783 6.407342 |
|
C 10.936529 -2.694783 7.023633 |
|
C 9.718839 -2.793347 6.365681 |
|
C 8.550290 -3.167036 7.064128 |
|
C 7.325983 -3.001976 6.495962 |
|
C 7.211883 -2.579927 5.160732 |
|
C 8.367318 -2.398187 4.395790 |
|
C 9.625708 -2.411802 4.993478 |
|
C 10.768407 -1.883174 4.311158 |
|
C 10.673185 -1.414603 2.982263 |
|
C 9.449961 -1.514475 2.296287 |
|
C 8.182000 -2.045134 2.939013 |
|
C 11.794294 -0.628566 2.445179 |
|
C 11.718732 0.001125 1.171528 |
|
C 12.991979 -0.505381 3.145090 |
|
C 14.107124 0.176063 2.551951 |
|
C 15.295291 0.402555 3.358460 |
|
C 15.311652 0.032302 4.719853 |
|
C 14.185948 -0.673744 5.293947 |
|
C 13.065503 -0.967729 4.501783 |
|
C 11.953062 -1.654735 5.053838 |
|
H 5.038976 -2.649556 5.052926 |
|
H 4.918298 -1.262724 3.004040 |
|
H 7.543338 -0.201631 3.588732 |
|
H 6.067457 0.323038 1.562491 |
|
H 6.873062 -1.025122 0.742750 |
|
H 8.350726 1.392506 1.877535 |
|
H 8.273566 0.777903 0.187847 |
|
H 9.578544 -0.586828 -1.352846 |
|
H 11.204815 -1.306792 -1.331198 |
|
H 11.145714 1.014957 -2.424273 |
|
H 10.517359 1.647896 -0.902621 |
|
H 13.253693 0.486554 -1.513202 |
|
H 12.892656 2.116180 -0.951633 |
|
H 14.869607 2.337230 0.517745 |
|
H 15.372835 0.947961 -0.443266 |
|
H 17.180163 0.467967 0.875275 |
|
H 17.056970 2.192062 1.173325 |
|
H 18.471641 1.536954 3.095299 |
|
H 18.451957 1.011629 5.500957 |
|
H 16.534940 0.964164 7.486631 |
|
H 17.490673 -0.467734 7.165061 |
|
H 15.830310 -1.865174 7.790440 |
|
H 15.038587 -0.459484 8.467356 |
|
H 13.260417 -2.225428 8.150991 |
|
H 11.020555 -3.019430 8.050003 |
|
H 8.648433 -3.535617 8.074849 |
|
H 6.429527 -3.181543 7.073260 |
|
H 7.865269 -2.956533 2.404221 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.199727 -4.304495 8.618723 |
|
1 C 6.0000 0 12.011 11.062575 -2.846040 6.580749 |
|
2 C 6.0000 0 12.011 13.453207 -1.808663 5.480554 |
|
3 C 6.0000 0 12.011 13.176202 -0.540789 2.919177 |
|
4 C 6.0000 0 12.011 15.569472 0.956886 2.358607 |
|
5 C 6.0000 0 12.011 17.627798 -1.035118 2.463994 |
|
6 C 6.0000 0 12.011 19.898160 -0.624542 0.988599 |
|
7 C 6.0000 0 12.011 20.007364 -0.918458 -1.798118 |
|
8 C 6.0000 0 12.011 21.093522 1.662403 -2.535023 |
|
9 C 6.0000 0 12.011 23.820191 2.024315 -1.599831 |
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10 C 6.0000 0 12.011 24.243506 1.004885 1.005933 |
|
11 C 6.0000 0 12.011 26.588193 0.998280 2.282394 |
|
12 C 6.0000 0 12.011 28.732203 2.448290 1.088995 |
|
13 C 6.0000 0 12.011 31.254003 2.345584 2.488428 |
|
14 C 6.0000 0 12.011 31.083057 1.764052 5.253922 |
|
15 C 6.0000 0 12.011 33.223526 2.141644 6.718124 |
|
16 C 6.0000 0 12.011 33.202570 1.584187 9.260757 |
|
17 C 6.0000 0 12.011 31.081539 0.532294 10.381544 |
|
18 C 6.0000 0 12.011 31.222588 0.001738 13.165114 |
|
19 C 6.0000 0 12.011 29.127907 -1.674463 14.235356 |
|
20 C 6.0000 0 12.011 26.908805 -2.129551 12.522179 |
|
21 C 6.0000 0 12.011 24.943578 -3.486488 13.494428 |
|
22 C 6.0000 0 12.011 22.726053 -3.954787 12.108122 |
|
23 C 6.0000 0 12.011 20.667045 -5.092402 13.272743 |
|
24 C 6.0000 0 12.011 18.365945 -5.278660 12.029393 |
|
25 C 6.0000 0 12.011 16.157706 -5.984831 13.349267 |
|
26 C 6.0000 0 12.011 13.844102 -5.672913 12.275590 |
|
27 C 6.0000 0 12.011 13.628485 -4.875355 9.752370 |
|
28 C 6.0000 0 12.011 15.811940 -4.531916 8.306839 |
|
29 C 6.0000 0 12.011 18.189953 -4.557646 9.436305 |
|
30 C 6.0000 0 12.011 20.349340 -3.558683 8.146909 |
|
31 C 6.0000 0 12.011 20.169397 -2.673213 5.635661 |
|
32 C 6.0000 0 12.011 17.857839 -2.861943 4.339353 |
|
33 C 6.0000 0 12.011 15.461740 -3.864743 5.553929 |
|
34 C 6.0000 0 12.011 22.287986 -1.187818 4.620719 |
|
35 C 6.0000 0 12.011 22.145194 0.002126 2.213867 |
|
36 C 6.0000 0 12.011 24.551282 -0.955032 5.943360 |
|
37 C 6.0000 0 12.011 26.658601 0.332711 4.822488 |
|
38 C 6.0000 0 12.011 28.903912 0.760718 6.346570 |
|
39 C 6.0000 0 12.011 28.934829 0.061042 8.919229 |
|
40 C 6.0000 0 12.011 26.807556 -1.273192 10.004109 |
|
41 C 6.0000 0 12.011 24.690222 -1.828742 8.507136 |
|
42 C 6.0000 0 12.011 22.588014 -3.126996 9.550369 |
|
43 H 1.0000 0 1.008 9.522285 -5.006935 9.548646 |
|
44 H 1.0000 0 1.008 9.294236 -2.386203 5.676813 |
|
45 H 1.0000 0 1.008 14.254843 -0.381027 6.781721 |
|
46 H 1.0000 0 1.008 11.465832 0.610454 2.952681 |
|
47 H 1.0000 0 1.008 12.988204 -1.937200 1.403594 |
|
48 H 1.0000 0 1.008 15.780586 2.631454 3.548027 |
|
49 H 1.0000 0 1.008 15.634774 1.470023 0.354979 |
|
50 H 1.0000 0 1.008 18.100825 -1.108943 -2.556508 |
|
51 H 1.0000 0 1.008 21.174032 -2.469478 -2.515600 |
|
52 H 1.0000 0 1.008 21.062348 1.917991 -4.581212 |
|
53 H 1.0000 0 1.008 19.874928 3.114072 -1.705707 |
|
54 H 1.0000 0 1.008 25.045849 0.919454 -2.859537 |
|
55 H 1.0000 0 1.008 24.363590 3.999000 -1.798326 |
|
56 H 1.0000 0 1.008 28.099486 4.416725 0.978396 |
|
57 H 1.0000 0 1.008 29.050447 1.791387 -0.837652 |
|
58 H 1.0000 0 1.008 32.465803 0.884329 1.654030 |
|
59 H 1.0000 0 1.008 32.233002 4.142397 2.217263 |
|
60 H 1.0000 0 1.008 34.906343 2.904422 5.849267 |
|
61 H 1.0000 0 1.008 34.869145 1.911702 10.395303 |
|
62 H 1.0000 0 1.008 31.246509 1.822005 14.147682 |
|
63 H 1.0000 0 1.008 33.052581 -0.883889 13.540003 |
|
64 H 1.0000 0 1.008 29.914950 -3.524668 14.721797 |
|
65 H 1.0000 0 1.008 28.418810 -0.868298 16.000985 |
|
66 H 1.0000 0 1.008 25.058556 -4.205449 15.403141 |
|
67 H 1.0000 0 1.008 20.825831 -5.705896 15.212302 |
|
68 H 1.0000 0 1.008 16.343171 -6.681348 15.259253 |
|
69 H 1.0000 0 1.008 12.150045 -6.012246 13.366524 |
|
70 H 1.0000 0 1.008 14.863205 -5.587038 4.543320 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:37.456 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.97730662219816 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.3782608 -0.108378E+03 0.103E-01 0.86 0.0 T |
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2 -108.3782490 0.118169E-04 0.622E-02 0.86 1.0 T |
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3 -108.3776074 0.641558E-03 0.817E-02 0.86 1.0 T |
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4 -108.3782649 -0.657555E-03 0.667E-03 0.86 1.8 T |
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5 -108.3782683 -0.333603E-05 0.234E-03 0.86 5.1 T |
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6 -108.3782687 -0.450767E-06 0.765E-04 0.86 15.5 T |
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7 -108.3782687 -0.200387E-08 0.426E-04 0.86 27.9 T |
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|
|
*** convergence criteria satisfied after 7 iterations *** |
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|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
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1 2.0000 -0.6526080 -17.7584 |
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... ... ... ... |
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94 2.0000 -0.3821353 -10.3984 |
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95 2.0000 -0.3794367 -10.3250 |
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96 2.0000 -0.3739122 -10.1747 |
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97 2.0000 -0.3659681 -9.9585 |
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98 2.0000 -0.3619400 -9.8489 |
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99 2.0000 -0.3424642 -9.3189 |
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100 2.0000 -0.3185091 -8.6671 (HOMO) |
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101 0.0000 -0.2867641 -7.8032 (LUMO) |
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102 -0.2543888 -6.9223 |
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103 -0.2429404 -6.6107 |
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104 -0.2306698 -6.2768 |
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105 -0.2274767 -6.1900 |
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... ... ... |
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200 0.7587119 20.6456 |
|
------------------------------------------------------------- |
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HL-Gap 0.0317450 Eh 0.8638 eV |
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Fermi-level -0.3026366 Eh -8.2352 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.174 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.378%) |
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Dispersion ... 0 min, 0.002 sec ( 1.348%) |
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classical contributions ... 0 min, 0.000 sec ( 0.204%) |
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integral evaluation ... 0 min, 0.026 sec ( 14.694%) |
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iterations ... 0 min, 0.063 sec ( 36.534%) |
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molecular gradient ... 0 min, 0.080 sec ( 46.030%) |
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printout ... 0 min, 0.001 sec ( 0.801%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.459502235679 Eh :: |
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:: gradient norm 0.140542831417 Eh/a0 :: |
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:: HOMO-LUMO gap 0.863824189397 eV :: |
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::.................................................:: |
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:: SCC energy -108.378268738753 Eh :: |
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:: -> isotropic ES 0.005977001223 Eh :: |
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:: -> anisotropic ES 0.012168676026 Eh :: |
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:: -> anisotropic XC 0.047887115108 Eh :: |
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:: -> dispersion -0.113562060984 Eh :: |
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:: repulsion energy 1.918617815440 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.459502235679 Eh | |
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| GRADIENT NORM 0.140542831417 Eh/α | |
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| HOMO-LUMO GAP 0.863824189397 eV | |
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------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:37.660 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.204 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.187 sec |
|
* ratio c/w: 0.918 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.174 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.157 sec |
|
* ratio c/w: 0.903 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.459502235680 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.459502236 Eh |
|
Current gradient norm .... 0.140542831 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.019202016 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.221037579 -0.024045837 0.000036289 0.008117862 0.009256742 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 5.952492253 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0451568486 RMS(Int)= 0.2740416870 |
|
Iter 1: RMS(Cart)= 0.0007126377 RMS(Int)= 0.0002828923 |
|
Iter 2: RMS(Cart)= 0.0000238720 RMS(Int)= 0.0000108675 |
|
Iter 3: RMS(Cart)= 0.0000009625 RMS(Int)= 0.0000004640 |
|
Iter 4: RMS(Cart)= 0.0000000387 RMS(Int)= 0.0000000211 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0057324158 0.0000050000 NO |
|
RMS gradient 0.0046151763 0.0001000000 NO |
|
MAX gradient 0.0332739711 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0679211033 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0064 Max(Angles) 0.37 |
|
Max(Dihed) 3.89 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3281 -0.003762 0.0002 1.3284 |
|
2. B(C 2,C 1) 1.4969 -0.000237 0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5195 -0.004338 0.0004 1.5198 |
|
4. B(C 4,C 3) 1.5232 0.000171 0.0004 1.5236 |
|
5. B(C 5,C 4) 1.5168 0.002357 0.0010 1.5178 |
|
6. B(C 6,C 5) 1.4492 0.009582 -0.0064 1.4428 |
|
7. B(C 7,C 6) 1.4840 -0.010232 0.0021 1.4861 |
|
8. B(C 8,C 7) 1.5322 -0.004987 0.0004 1.5326 |
|
9. B(C 9,C 8) 1.5374 0.002734 0.0009 1.5383 |
|
10. B(C 10,C 9) 1.4975 -0.006063 0.0001 1.4976 |
|
11. B(C 11,C 10) 1.4127 0.026441 -0.0015 1.4112 |
|
12. B(C 12,C 11) 1.5082 0.003639 -0.0003 1.5080 |
|
13. B(C 13,C 12) 1.5272 -0.000212 -0.0002 1.5269 |
|
14. B(C 14,C 13) 1.4982 -0.001698 -0.0001 1.4981 |
|
15. B(C 15,C 14) 1.3868 0.004840 -0.0003 1.3865 |
|
16. B(C 16,C 15) 1.3775 -0.007389 0.0005 1.3780 |
|
17. B(C 17,C 16) 1.3861 0.003605 -0.0002 1.3859 |
|
18. B(C 18,C 17) 1.5014 -0.001063 -0.0000 1.5013 |
|
19. B(C 19,C 18) 1.5285 -0.001314 -0.0003 1.5281 |
|
20. B(C 20,C 19) 1.5029 -0.001001 0.0001 1.5030 |
|
21. B(C 21,C 20) 1.3645 -0.001490 -0.0002 1.3643 |
|
22. B(C 22,C 21) 1.4059 -0.007882 0.0008 1.4067 |
|
23. B(C 23,C 22) 1.3890 0.000078 -0.0002 1.3888 |
|
24. B(C 24,C 23) 1.3876 -0.006782 0.0004 1.3880 |
|
25. B(C 25,C 24) 1.4117 -0.001763 0.0003 1.4120 |
|
26. B(C 26,C 25) 1.3598 -0.002858 0.0000 1.3598 |
|
27. B(C 27,C 26) 1.4050 -0.000990 0.0004 1.4054 |
|
28. B(C 27,C 0) 1.4502 -0.002482 0.0002 1.4504 |
|
29. B(C 28,C 27) 1.3976 0.001817 -0.0009 1.3967 |
|
30. B(C 29,C 28) 1.3932 -0.009135 0.0013 1.3945 |
|
31. B(C 29,C 24) 1.4273 -0.000020 -0.0001 1.4272 |
|
32. B(C 30,C 29) 1.4320 0.004923 -0.0009 1.4312 |
|
33. B(C 31,C 30) 1.4123 -0.007842 0.0018 1.4141 |
|
34. B(C 32,C 31) 1.4060 -0.017541 -0.0008 1.4052 |
|
35. B(C 32,C 5) 1.3908 -0.006704 0.0004 1.3911 |
|
36. B(C 33,C 32) 1.5174 -0.000231 -0.0008 1.5166 |
|
37. B(C 33,C 28) 1.5104 -0.003627 0.0001 1.5104 |
|
38. B(C 33,C 2) 1.5215 -0.005957 -0.0001 1.5214 |
|
39. B(C 34,C 31) 1.4708 0.033274 -0.0016 1.4692 |
|
40. B(C 35,C 34) 1.4228 -0.007964 -0.0007 1.4221 |
|
41. B(C 35,C 10) 1.3868 -0.017666 0.0007 1.3874 |
|
42. B(C 35,C 6) 1.3944 -0.000244 -0.0002 1.3942 |
|
43. B(C 36,C 34) 1.3927 -0.009269 0.0010 1.3936 |
|
44. B(C 37,C 36) 1.4352 0.014432 -0.0014 1.4338 |
|
45. B(C 37,C 11) 1.3900 -0.018778 0.0013 1.3913 |
|
46. B(C 38,C 37) 1.4538 0.010852 -0.0008 1.4530 |
|
47. B(C 38,C 14) 1.3950 -0.006253 0.0004 1.3954 |
|
48. B(C 39,C 38) 1.4109 -0.005018 0.0000 1.4109 |
|
49. B(C 39,C 17) 1.3969 -0.004153 0.0003 1.3972 |
|
50. B(C 40,C 39) 1.4475 0.009603 -0.0004 1.4471 |
|
51. B(C 40,C 20) 1.4085 -0.005133 0.0007 1.4091 |
|
52. B(C 41,C 40) 1.4033 0.001143 -0.0006 1.4028 |
|
53. B(C 41,C 36) 1.4352 0.006232 -0.0003 1.4349 |
|
54. B(C 42,C 41) 1.4192 0.002167 0.0006 1.4199 |
|
55. B(C 42,C 30) 1.4167 0.002333 -0.0007 1.4161 |
|
56. B(C 42,C 22) 1.4245 0.000241 0.0001 1.4246 |
|
57. B(H 43,C 0) 1.0809 -0.000219 -0.0000 1.0808 |
|
58. B(H 44,C 1) 1.0787 -0.000510 0.0000 1.0788 |
|
59. B(H 45,C 2) 1.1067 0.000623 0.0001 1.1068 |
|
60. B(H 46,C 3) 1.0912 -0.002030 0.0001 1.0913 |
|
61. B(H 47,C 3) 1.0951 0.001234 -0.0001 1.0950 |
|
62. B(H 48,C 4) 1.0927 0.006426 -0.0007 1.0919 |
|
63. B(H 49,C 4) 1.0950 -0.002018 0.0001 1.0952 |
|
64. B(H 50,C 7) 1.0905 -0.002146 -0.0001 1.0904 |
|
65. B(H 51,C 7) 1.0950 0.005179 -0.0003 1.0947 |
|
66. B(H 52,C 8) 1.0913 -0.002471 0.0002 1.0915 |
|
67. B(H 53,C 8) 1.0948 0.001308 -0.0001 1.0946 |
|
68. B(H 54,C 9) 1.0986 -0.000446 -0.0001 1.0985 |
|
69. B(H 55,C 9) 1.0889 -0.001441 0.0003 1.0892 |
|
70. B(H 56,C 12) 1.0957 -0.000179 0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0903 -0.001544 0.0002 1.0905 |
|
72. B(H 58,C 13) 1.0973 0.000383 0.0001 1.0974 |
|
73. B(H 59,C 13) 1.0923 -0.000442 -0.0000 1.0923 |
|
74. B(H 60,C 15) 1.0804 -0.000354 0.0000 1.0805 |
|
75. B(H 61,C 16) 1.0809 -0.000170 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0947 -0.000227 0.0001 1.0948 |
|
77. B(H 63,C 18) 1.0940 0.000111 -0.0000 1.0939 |
|
78. B(H 64,C 19) 1.0947 -0.000224 0.0003 1.0949 |
|
79. B(H 65,C 19) 1.0935 0.000229 -0.0002 1.0933 |
|
80. B(H 66,C 21) 1.0810 -0.000446 0.0000 1.0811 |
|
81. B(H 67,C 23) 1.0798 -0.000443 0.0000 1.0798 |
|
82. B(H 68,C 25) 1.0803 -0.000097 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0813 -0.000036 -0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1032 0.001880 -0.0001 1.1030 |
|
85. A(C 1,C 0,C 27) 120.36 -0.000136 -0.01 120.35 |
|
86. A(C 27,C 0,H 43) 117.90 0.000243 -0.01 117.89 |
|
87. A(C 1,C 0,H 43) 121.64 -0.000255 0.03 121.68 |
|
88. A(C 0,C 1,C 2) 118.86 0.001025 0.01 118.88 |
|
89. A(C 0,C 1,H 44) 122.58 -0.000217 -0.02 122.56 |
|
90. A(C 2,C 1,H 44) 118.55 -0.000797 -0.00 118.55 |
|
91. A(C 33,C 2,H 45) 101.80 0.001167 -0.15 101.65 |
|
92. A(C 3,C 2,C 33) 113.95 -0.000117 0.04 113.99 |
|
93. A(C 1,C 2,H 45) 109.41 0.000828 0.05 109.45 |
|
94. A(C 1,C 2,C 33) 108.55 -0.002519 0.20 108.76 |
|
95. A(C 1,C 2,C 3) 115.30 0.004747 -0.11 115.19 |
|
96. A(C 3,C 2,H 45) 106.89 -0.004526 -0.04 106.85 |
|
97. A(C 2,C 3,C 4) 108.86 0.003603 0.02 108.88 |
|
98. A(C 4,C 3,H 46) 113.72 -0.003500 0.06 113.79 |
|
99. A(C 2,C 3,H 47) 111.35 -0.000785 0.13 111.48 |
|
100. A(C 4,C 3,H 47) 106.50 0.000436 -0.05 106.45 |
|
101. A(C 2,C 3,H 46) 108.18 -0.000762 -0.14 108.04 |
|
102. A(H 46,C 3,H 47) 108.26 0.000962 -0.00 108.25 |
|
103. A(C 3,C 4,H 48) 113.25 0.000720 0.15 113.41 |
|
104. A(C 3,C 4,H 49) 110.11 0.001316 -0.12 110.00 |
|
105. A(C 5,C 4,H 48) 117.97 0.013202 0.14 118.11 |
|
106. A(C 3,C 4,C 5) 103.20 -0.009595 0.09 103.29 |
|
107. A(H 48,C 4,H 49) 110.70 0.001395 -0.11 110.59 |
|
108. A(C 5,C 4,H 49) 100.68 -0.008540 -0.27 100.41 |
|
109. A(C 4,C 5,C 6) 118.12 -0.006050 -0.23 117.89 |
|
110. A(C 4,C 5,C 32) 124.90 0.000243 0.37 125.27 |
|
111. A(C 6,C 5,C 32) 114.59 0.005021 0.33 114.92 |
|
112. A(C 7,C 6,C 35) 116.99 -0.001044 -0.18 116.81 |
|
113. A(C 5,C 6,C 35) 119.48 0.009014 0.16 119.63 |
|
114. A(C 5,C 6,C 7) 123.50 -0.007959 -0.10 123.40 |
|
115. A(C 6,C 7,H 51) 116.43 0.011339 -0.20 116.23 |
|
116. A(C 8,C 7,H 50) 109.62 0.001273 0.14 109.76 |
|
117. A(C 6,C 7,H 50) 109.84 -0.000727 0.05 109.89 |
|
118. A(C 6,C 7,C 8) 100.03 -0.014416 0.27 100.30 |
|
119. A(H 50,C 7,H 51) 108.95 -0.002282 -0.01 108.94 |
|
120. A(C 8,C 7,H 51) 111.62 0.003981 -0.22 111.39 |
|
121. A(C 7,C 8,C 9) 112.41 0.006933 0.00 112.41 |
|
122. A(C 9,C 8,H 52) 108.55 -0.001282 -0.03 108.52 |
|
123. A(C 7,C 8,H 52) 110.94 -0.005443 0.02 110.95 |
|
124. A(C 9,C 8,H 53) 109.66 -0.001523 -0.00 109.65 |
|
125. A(H 52,C 8,H 53) 107.57 0.001345 -0.03 107.54 |
|
126. A(C 7,C 8,H 53) 107.61 -0.000216 0.05 107.65 |
|
127. A(C 8,C 9,H 55) 109.65 0.003222 -0.11 109.54 |
|
128. A(C 10,C 9,H 55) 113.27 0.001148 -0.27 113.00 |
|
129. A(C 8,C 9,C 10) 113.07 -0.002476 0.03 113.10 |
|
130. A(C 10,C 9,H 54) 106.18 0.001373 0.29 106.47 |
|
131. A(C 8,C 9,H 54) 107.01 -0.003919 0.17 107.18 |
|
132. A(H 54,C 9,H 55) 107.23 0.000361 -0.07 107.16 |
|
133. A(C 11,C 10,C 35) 118.81 -0.001509 -0.13 118.68 |
|
134. A(C 9,C 10,C 35) 116.26 -0.010680 -0.01 116.25 |
|
135. A(C 9,C 10,C 11) 124.93 0.012190 0.10 125.03 |
|
136. A(C 10,C 11,C 37) 119.11 -0.005306 -0.05 119.07 |
|
137. A(C 12,C 11,C 37) 120.91 -0.001128 -0.04 120.87 |
|
138. A(C 10,C 11,C 12) 117.34 0.005476 -0.06 117.27 |
|
139. A(H 56,C 12,H 57) 107.48 0.001152 -0.04 107.44 |
|
140. A(C 13,C 12,H 57) 107.89 -0.001910 -0.01 107.88 |
|
141. A(C 11,C 12,C 13) 115.86 0.001109 -0.09 115.77 |
|
142. A(C 11,C 12,H 57) 110.21 0.001299 -0.03 110.18 |
|
143. A(C 13,C 12,H 56) 109.07 -0.000720 0.08 109.15 |
|
144. A(C 11,C 12,H 56) 106.03 -0.000862 0.10 106.13 |
|
145. A(C 12,C 13,C 14) 115.35 -0.000655 -0.10 115.25 |
|
146. A(H 58,C 13,H 59) 106.46 -0.000123 0.03 106.49 |
|
147. A(C 12,C 13,H 59) 108.65 0.000002 0.04 108.69 |
|
148. A(C 14,C 13,H 59) 109.62 0.000617 0.08 109.70 |
|
149. A(C 14,C 13,H 58) 106.47 -0.000282 0.00 106.48 |
|
150. A(C 12,C 13,H 58) 109.91 0.000478 -0.04 109.88 |
|
151. A(C 13,C 14,C 15) 117.83 -0.000290 0.11 117.94 |
|
152. A(C 15,C 14,C 38) 119.90 0.001051 -0.00 119.89 |
|
153. A(C 13,C 14,C 38) 122.21 -0.000741 -0.11 122.09 |
|
154. A(C 14,C 15,C 16) 120.55 -0.001385 -0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.15 0.000746 -0.01 120.15 |
|
156. A(C 14,C 15,H 60) 119.29 0.000637 0.01 119.30 |
|
157. A(C 15,C 16,H 61) 120.11 0.000871 -0.01 120.10 |
|
158. A(C 17,C 16,H 61) 119.17 0.000182 0.01 119.18 |
|
159. A(C 15,C 16,C 17) 120.69 -0.001060 0.00 120.70 |
|
160. A(C 18,C 17,C 39) 123.40 0.001490 -0.11 123.29 |
|
161. A(C 16,C 17,C 39) 119.55 0.000705 0.00 119.55 |
|
162. A(C 16,C 17,C 18) 117.04 -0.002194 0.10 117.14 |
|
163. A(C 19,C 18,H 62) 110.06 0.000460 0.07 110.13 |
|
164. A(C 19,C 18,H 63) 109.04 -0.000239 -0.05 108.98 |
|
165. A(H 62,C 18,H 63) 106.30 -0.000051 0.02 106.31 |
|
166. A(C 17,C 18,H 63) 107.58 -0.000145 0.05 107.63 |
|
167. A(C 17,C 18,H 62) 107.58 0.000000 0.05 107.63 |
|
168. A(C 17,C 18,C 19) 115.85 -0.000037 -0.12 115.73 |
|
169. A(C 20,C 19,H 65) 108.05 0.000289 0.13 108.17 |
|
170. A(C 20,C 19,H 64) 107.21 -0.000156 -0.06 107.14 |
|
171. A(C 18,C 19,C 20) 115.86 -0.000286 -0.06 115.79 |
|
172. A(C 18,C 19,H 64) 109.28 -0.000102 -0.02 109.26 |
|
173. A(H 64,C 19,H 65) 106.17 -0.000259 0.02 106.19 |
|
174. A(C 18,C 19,H 65) 109.82 0.000496 0.00 109.82 |
|
175. A(C 19,C 20,C 21) 116.90 -0.004367 0.08 116.98 |
|
176. A(C 21,C 20,C 40) 119.80 0.001921 -0.02 119.79 |
|
177. A(C 19,C 20,C 40) 123.29 0.002442 -0.07 123.22 |
|
178. A(C 20,C 21,C 22) 122.15 0.000057 0.00 122.15 |
|
179. A(C 22,C 21,H 66) 118.19 0.000074 -0.01 118.19 |
|
180. A(C 20,C 21,H 66) 119.64 -0.000135 0.01 119.66 |
|
181. A(C 21,C 22,C 23) 119.97 -0.005073 0.03 120.01 |
|
182. A(C 23,C 22,C 42) 120.97 0.004345 -0.05 120.92 |
|
183. A(C 21,C 22,C 42) 118.97 0.000692 0.02 118.99 |
|
184. A(C 22,C 23,C 24) 120.58 -0.001106 0.00 120.58 |
|
185. A(C 24,C 23,H 67) 119.85 0.000680 -0.03 119.82 |
|
186. A(C 22,C 23,H 67) 119.41 0.000323 -0.01 119.40 |
|
187. A(C 23,C 24,C 29) 119.61 0.000051 -0.01 119.61 |
|
188. A(C 23,C 24,C 25) 120.70 -0.001687 0.01 120.71 |
|
189. A(C 25,C 24,C 29) 119.50 0.001537 0.00 119.50 |
|
190. A(C 24,C 25,C 26) 120.43 -0.001086 -0.00 120.42 |
|
191. A(C 26,C 25,H 68) 120.94 0.000395 0.01 120.95 |
|
192. A(C 24,C 25,H 68) 118.55 0.000633 -0.00 118.55 |
|
193. A(C 25,C 26,C 27) 120.44 -0.000439 0.01 120.45 |
|
194. A(C 27,C 26,H 69) 119.34 0.001300 -0.04 119.30 |
|
195. A(C 25,C 26,H 69) 120.21 -0.000869 0.03 120.24 |
|
196. A(C 26,C 27,C 28) 119.48 -0.000661 0.03 119.51 |
|
197. A(C 0,C 27,C 28) 118.63 -0.003868 0.08 118.72 |
|
198. A(C 0,C 27,C 26) 121.85 0.004491 -0.10 121.75 |
|
199. A(C 29,C 28,C 33) 121.80 -0.003256 -0.10 121.69 |
|
200. A(C 27,C 28,C 33) 117.19 0.001788 0.16 117.35 |
|
201. A(C 27,C 28,C 29) 120.71 0.001171 -0.02 120.69 |
|
202. A(C 28,C 29,C 30) 120.85 -0.001782 0.02 120.87 |
|
203. A(C 24,C 29,C 30) 120.31 0.002462 -0.02 120.29 |
|
204. A(C 24,C 29,C 28) 118.29 -0.000991 0.00 118.30 |
|
205. A(C 31,C 30,C 42) 119.74 -0.001883 -0.00 119.74 |
|
206. A(C 29,C 30,C 42) 118.49 -0.003184 0.03 118.52 |
|
207. A(C 29,C 30,C 31) 121.13 0.005008 -0.06 121.07 |
|
208. A(C 32,C 31,C 34) 121.53 0.005378 -0.03 121.50 |
|
209. A(C 30,C 31,C 34) 118.00 0.000541 -0.04 117.97 |
|
210. A(C 30,C 31,C 32) 119.62 -0.006185 0.05 119.67 |
|
211. A(C 31,C 32,C 33) 123.04 0.006439 -0.03 123.00 |
|
212. A(C 5,C 32,C 33) 118.18 0.003891 0.29 118.47 |
|
213. A(C 5,C 32,C 31) 112.02 -0.014108 0.15 112.17 |
|
214. A(C 28,C 33,C 32) 112.82 -0.000318 0.04 112.85 |
|
215. A(C 2,C 33,C 32) 108.83 -0.003124 -0.27 108.56 |
|
216. A(C 2,C 33,C 28) 106.11 -0.002173 0.13 106.24 |
|
217. A(C 32,C 33,H 70) 108.88 -0.000995 -0.00 108.87 |
|
218. A(C 28,C 33,H 70) 108.04 0.002199 -0.06 107.98 |
|
219. A(C 2,C 33,H 70) 112.20 0.004572 0.18 112.38 |
|
220. A(C 35,C 34,C 36) 117.16 -0.004065 -0.03 117.13 |
|
221. A(C 31,C 34,C 36) 121.28 -0.002960 0.04 121.32 |
|
222. A(C 31,C 34,C 35) 121.53 0.007075 -0.00 121.53 |
|
223. A(C 10,C 35,C 34) 122.65 0.007816 0.12 122.77 |
|
224. A(C 6,C 35,C 34) 110.87 -0.020874 0.09 110.97 |
|
225. A(C 6,C 35,C 10) 124.02 0.012072 -0.05 123.97 |
|
226. A(C 37,C 36,C 41) 120.25 -0.002579 0.02 120.27 |
|
227. A(C 34,C 36,C 41) 119.38 -0.001359 0.01 119.39 |
|
228. A(C 34,C 36,C 37) 120.17 0.003722 -0.04 120.12 |
|
229. A(C 36,C 37,C 38) 118.67 -0.000724 0.03 118.70 |
|
230. A(C 11,C 37,C 38) 121.26 0.002230 -0.03 121.23 |
|
231. A(C 11,C 37,C 36) 119.94 -0.001584 0.05 119.99 |
|
232. A(C 37,C 38,C 39) 120.26 0.000177 -0.02 120.24 |
|
233. A(C 14,C 38,C 39) 119.36 0.000439 0.01 119.36 |
|
234. A(C 14,C 38,C 37) 120.33 -0.000648 0.03 120.36 |
|
235. A(C 38,C 39,C 40) 120.11 0.000985 -0.01 120.10 |
|
236. A(C 17,C 39,C 40) 119.99 -0.001247 0.05 120.03 |
|
237. A(C 17,C 39,C 38) 119.81 0.000238 -0.01 119.79 |
|
238. A(C 39,C 40,C 41) 119.95 0.002216 -0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.80 0.000068 0.02 119.82 |
|
240. A(C 20,C 40,C 39) 120.17 -0.002292 -0.01 120.16 |
|
241. A(C 40,C 41,C 42) 120.51 -0.002871 0.03 120.54 |
|
242. A(C 36,C 41,C 42) 118.91 0.002882 -0.03 118.88 |
|
243. A(C 36,C 41,C 40) 120.47 -0.000078 -0.01 120.46 |
|
244. A(C 30,C 42,C 41) 121.98 0.002648 0.02 122.00 |
|
245. A(C 22,C 42,C 41) 118.57 0.000036 -0.04 118.53 |
|
246. A(C 22,C 42,C 30) 119.43 -0.002701 0.02 119.45 |
|
247. D(C 2,C 1,C 0,C 27) 0.03 0.000687 -0.28 -0.24 |
|
248. D(H 44,C 1,C 0,C 27) 179.66 0.002610 -0.53 179.13 |
|
249. D(H 44,C 1,C 0,H 43) -4.09 -0.000107 -0.27 -4.36 |
|
250. D(C 2,C 1,C 0,H 43) 176.28 -0.002030 -0.02 176.26 |
|
251. D(C 3,C 2,C 1,H 44) -9.58 0.003485 0.34 -9.24 |
|
252. D(C 33,C 2,C 1,C 0) 40.85 0.003832 -0.04 40.81 |
|
253. D(C 33,C 2,C 1,H 44) -138.79 0.001986 0.20 -138.59 |
|
254. D(H 45,C 2,C 1,H 44) 110.90 0.001479 0.25 111.16 |
|
255. D(H 45,C 2,C 1,C 0) -69.45 0.003325 0.01 -69.44 |
|
256. D(C 3,C 2,C 1,C 0) 170.06 0.005331 0.10 170.16 |
|
257. D(H 46,C 3,C 2,C 33) 168.75 -0.003071 -0.48 168.27 |
|
258. D(C 4,C 3,C 2,C 33) -67.21 -0.005596 -0.48 -67.70 |
|
259. D(C 4,C 3,C 2,C 1) 166.27 -0.006176 -0.71 165.56 |
|
260. D(H 47,C 3,C 2,C 33) 49.91 -0.003308 -0.46 49.45 |
|
261. D(H 46,C 3,C 2,C 1) 42.24 -0.003651 -0.70 41.53 |
|
262. D(H 47,C 3,C 2,H 45) 161.54 -0.004670 -0.65 160.90 |
|
263. D(C 4,C 3,C 2,H 45) 44.43 -0.006957 -0.67 43.76 |
|
264. D(H 47,C 3,C 2,C 1) -76.61 -0.003889 -0.68 -77.29 |
|
265. D(H 46,C 3,C 2,H 45) -79.61 -0.004432 -0.67 -80.27 |
|
266. D(H 48,C 4,C 3,C 2) -70.29 -0.003737 -0.93 -71.22 |
|
267. D(C 5,C 4,C 3,C 2) 58.40 0.006342 -0.58 57.82 |
|
268. D(H 48,C 4,C 3,H 47) 169.55 -0.005003 -1.06 168.48 |
|
269. D(H 49,C 4,C 3,C 2) 165.17 -0.007125 -0.84 164.33 |
|
270. D(H 49,C 4,C 3,H 46) -74.14 -0.007828 -0.97 -75.11 |
|
271. D(H 49,C 4,C 3,H 47) 45.01 -0.008390 -0.98 44.03 |
|
272. D(C 5,C 4,C 3,H 46) 179.09 0.005639 -0.71 178.38 |
|
273. D(C 5,C 4,C 3,H 47) -61.76 0.005077 -0.71 -62.48 |
|
274. D(H 48,C 4,C 3,H 46) 50.40 -0.004440 -1.05 49.34 |
|
275. D(C 6,C 5,C 4,H 48) -81.36 -0.001132 0.28 -81.08 |
|
276. D(C 6,C 5,C 4,H 49) 39.13 0.001418 -0.01 39.12 |
|
277. D(C 6,C 5,C 4,C 3) 152.93 -0.003039 -0.11 152.82 |
|
278. D(C 32,C 5,C 4,H 48) 80.09 -0.003279 1.92 82.02 |
|
279. D(C 32,C 5,C 4,H 49) -159.42 -0.000729 1.64 -157.78 |
|
280. D(C 32,C 5,C 4,C 3) -45.62 -0.005186 1.54 -44.08 |
|
281. D(C 35,C 6,C 5,C 4) 107.61 -0.022764 2.37 109.98 |
|
282. D(C 35,C 6,C 5,C 32) -55.72 -0.020210 0.86 -54.86 |
|
283. D(C 7,C 6,C 5,C 4) -74.55 -0.022413 3.89 -70.66 |
|
284. D(C 7,C 6,C 5,C 32) 122.12 -0.019860 2.38 124.50 |
|
285. D(H 51,C 7,C 6,C 35) 64.52 -0.002699 0.00 64.52 |
|
286. D(H 50,C 7,C 6,C 5) 11.02 0.001845 -1.65 9.37 |
|
287. D(C 8,C 7,C 6,C 35) -55.85 -0.003391 0.20 -55.65 |
|
288. D(C 8,C 7,C 6,C 5) 126.26 -0.003941 -1.32 124.93 |
|
289. D(H 51,C 7,C 6,C 5) -113.37 -0.003249 -1.52 -114.89 |
|
290. D(H 50,C 7,C 6,C 35) -171.09 0.002395 -0.13 -171.22 |
|
291. D(H 53,C 8,C 7,H 51) -178.11 -0.003244 -0.06 -178.17 |
|
292. D(H 53,C 8,C 7,H 50) 61.08 -0.003825 0.01 61.09 |
|
293. D(H 52,C 8,C 7,H 51) 64.47 -0.001712 -0.06 64.41 |
|
294. D(H 52,C 8,C 7,C 6) -171.74 0.004957 -0.24 -171.98 |
|
295. D(H 52,C 8,C 7,H 50) -56.34 -0.002293 0.00 -56.33 |
|
296. D(C 9,C 8,C 7,H 51) -57.28 -0.001016 -0.02 -57.30 |
|
297. D(H 53,C 8,C 7,C 6) -54.32 0.003425 -0.24 -54.56 |
|
298. D(C 9,C 8,C 7,H 50) -178.08 -0.001598 0.04 -178.05 |
|
299. D(C 9,C 8,C 7,C 6) 66.52 0.005653 -0.21 66.31 |
|
300. D(H 55,C 9,C 8,H 53) -48.10 -0.001802 1.43 -46.67 |
|
301. D(H 55,C 9,C 8,C 7) -167.75 -0.004974 1.37 -166.38 |
|
302. D(H 55,C 9,C 8,H 52) 69.16 -0.001779 1.38 70.53 |
|
303. D(H 54,C 9,C 8,H 52) -46.83 -0.001721 1.43 -45.41 |
|
304. D(H 54,C 9,C 8,H 53) -164.09 -0.001744 1.48 -162.61 |
|
305. D(C 10,C 9,C 8,H 53) 79.35 0.000419 1.01 80.36 |
|
306. D(H 54,C 9,C 8,C 7) 76.26 -0.004916 1.43 77.69 |
|
307. D(C 10,C 9,C 8,H 52) -163.39 0.000443 0.95 -162.44 |
|
308. D(C 10,C 9,C 8,C 7) -40.30 -0.002753 0.95 -39.35 |
|
309. D(C 11,C 10,C 9,C 8) 177.41 -0.005651 -0.49 176.92 |
|
310. D(C 11,C 10,C 9,H 54) 60.37 -0.000404 -0.90 59.47 |
|
311. D(C 35,C 10,C 9,H 55) 122.97 -0.003821 -1.81 121.16 |
|
312. D(C 35,C 10,C 9,C 8) -2.56 -0.007124 -1.46 -4.02 |
|
313. D(C 11,C 10,C 9,H 55) -57.06 -0.002348 -0.84 -57.90 |
|
314. D(C 35,C 10,C 9,H 54) -119.60 -0.001877 -1.87 -121.48 |
|
315. D(C 37,C 11,C 10,C 35) -9.20 -0.001199 -0.99 -10.20 |
|
316. D(C 37,C 11,C 10,C 9) 170.82 -0.002704 -2.02 168.81 |
|
317. D(C 12,C 11,C 10,C 35) -170.95 0.002179 -0.62 -171.57 |
|
318. D(C 12,C 11,C 10,C 9) 9.07 0.000674 -1.64 7.43 |
|
319. D(H 57,C 12,C 11,C 37) 142.86 0.000041 0.21 143.07 |
|
320. D(H 57,C 12,C 11,C 10) -55.73 -0.004173 -0.18 -55.92 |
|
321. D(H 56,C 12,C 11,C 37) -101.11 0.001571 0.20 -100.91 |
|
322. D(H 56,C 12,C 11,C 10) 60.29 -0.002642 -0.19 60.11 |
|
323. D(C 13,C 12,C 11,C 37) 20.03 0.000712 0.31 20.34 |
|
324. D(C 13,C 12,C 11,C 10) -178.57 -0.003502 -0.08 -178.64 |
|
325. D(H 59,C 13,C 12,H 56) -27.52 -0.000646 -1.11 -28.63 |
|
326. D(H 58,C 13,C 12,H 57) -27.19 -0.000826 -1.15 -28.35 |
|
327. D(H 58,C 13,C 12,H 56) -143.65 -0.000763 -1.15 -144.80 |
|
328. D(H 58,C 13,C 12,C 11) 96.86 0.000153 -1.27 95.59 |
|
329. D(H 59,C 13,C 12,C 11) -147.01 0.000270 -1.23 -148.25 |
|
330. D(C 14,C 13,C 12,H 57) -147.56 -0.000363 -1.06 -148.61 |
|
331. D(C 14,C 13,C 12,H 56) 95.99 -0.000301 -1.05 94.94 |
|
332. D(H 59,C 13,C 12,H 57) 88.93 -0.000708 -1.12 87.82 |
|
333. D(C 14,C 13,C 12,C 11) -23.50 0.000615 -1.17 -24.68 |
|
334. D(C 38,C 14,C 13,H 58) -106.50 -0.001724 1.49 -105.02 |
|
335. D(C 38,C 14,C 13,H 59) 138.71 -0.001733 1.42 140.13 |
|
336. D(C 15,C 14,C 13,H 58) 70.48 -0.001261 1.37 71.86 |
|
337. D(C 15,C 14,C 13,H 59) -44.30 -0.001270 1.31 -43.00 |
|
338. D(C 38,C 14,C 13,C 12) 15.72 -0.001747 1.38 17.10 |
|
339. D(C 15,C 14,C 13,C 12) -167.30 -0.001284 1.26 -166.03 |
|
340. D(H 60,C 15,C 14,C 38) 179.46 0.000154 0.11 179.57 |
|
341. D(H 60,C 15,C 14,C 13) 2.41 -0.000243 0.22 2.63 |
|
342. D(C 16,C 15,C 14,C 38) -1.39 0.000033 0.10 -1.29 |
|
343. D(C 16,C 15,C 14,C 13) -178.45 -0.000364 0.22 -178.23 |
|
344. D(H 61,C 16,C 15,C 14) -179.02 -0.000202 0.02 -179.00 |
|
345. D(C 17,C 16,C 15,H 60) -178.00 -0.000040 0.09 -177.91 |
|
346. D(C 17,C 16,C 15,C 14) 2.86 0.000083 0.10 2.96 |
|
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000325 0.02 0.14 |
|
348. D(C 39,C 17,C 16,H 61) -178.87 0.000072 -0.10 -178.97 |
|
349. D(C 39,C 17,C 16,C 15) -0.74 -0.000197 -0.17 -0.91 |
|
350. D(C 18,C 17,C 16,H 61) 2.22 0.000011 0.06 2.28 |
|
351. D(C 18,C 17,C 16,C 15) -179.64 -0.000258 -0.01 -179.66 |
|
352. D(H 63,C 18,C 17,C 39) 136.53 -0.000467 1.44 137.97 |
|
353. D(H 62,C 18,C 17,C 39) -109.32 -0.000598 1.51 -107.81 |
|
354. D(H 62,C 18,C 17,C 16) 69.54 -0.000546 1.35 70.89 |
|
355. D(H 63,C 18,C 17,C 16) -44.61 -0.000416 1.28 -43.33 |
|
356. D(C 19,C 18,C 17,C 39) 14.27 -0.000019 1.56 15.83 |
|
357. D(C 19,C 18,C 17,C 16) -166.86 0.000032 1.40 -165.47 |
|
358. D(H 65,C 19,C 18,H 63) 103.35 0.000382 -2.95 100.41 |
|
359. D(H 65,C 19,C 18,C 17) -135.17 -0.000021 -3.01 -138.18 |
|
360. D(H 64,C 19,C 18,H 63) -12.74 0.000471 -2.96 -15.70 |
|
361. D(H 64,C 19,C 18,H 62) -128.97 0.000411 -2.99 -131.96 |
|
362. D(H 64,C 19,C 18,C 17) 108.74 0.000068 -3.03 105.71 |
|
363. D(C 20,C 19,C 18,H 63) -133.93 0.000956 -2.82 -136.74 |
|
364. D(H 65,C 19,C 18,H 62) -12.88 0.000322 -2.97 -15.85 |
|
365. D(C 20,C 19,C 18,H 62) 109.84 0.000896 -2.85 107.00 |
|
366. D(C 20,C 19,C 18,C 17) -12.45 0.000553 -2.88 -15.33 |
|
367. D(C 40,C 20,C 19,H 65) 128.96 0.000287 2.80 131.76 |
|
368. D(C 40,C 20,C 19,H 64) -116.99 0.000050 2.85 -114.13 |
|
369. D(C 40,C 20,C 19,C 18) 5.31 -0.000394 2.74 8.04 |
|
370. D(C 21,C 20,C 19,H 65) -52.30 0.000129 2.33 -49.97 |
|
371. D(C 21,C 20,C 19,H 64) 61.75 -0.000108 2.39 64.14 |
|
372. D(C 21,C 20,C 19,C 18) -175.95 -0.000552 2.27 -173.68 |
|
373. D(C 22,C 21,C 20,C 19) 177.60 -0.000827 0.61 178.22 |
|
374. D(H 66,C 21,C 20,C 40) 177.55 -0.000683 0.04 177.59 |
|
375. D(H 66,C 21,C 20,C 19) -1.23 -0.000541 0.49 -0.74 |
|
376. D(C 22,C 21,C 20,C 40) -3.61 -0.000969 0.16 -3.45 |
|
377. D(C 42,C 22,C 21,H 66) -177.03 0.000481 0.39 -176.65 |
|
378. D(C 42,C 22,C 21,C 20) 4.11 0.000765 0.27 4.38 |
|
379. D(C 23,C 22,C 21,H 66) 6.22 0.001058 0.31 6.53 |
|
380. D(C 23,C 22,C 21,C 20) -172.63 0.001342 0.19 -172.44 |
|
381. D(H 67,C 23,C 22,C 42) 179.85 0.000520 -0.27 179.58 |
|
382. D(H 67,C 23,C 22,C 21) -3.47 -0.000198 -0.19 -3.66 |
|
383. D(C 24,C 23,C 22,C 42) -4.83 -0.000910 0.14 -4.69 |
|
384. D(C 24,C 23,C 22,C 21) 171.85 -0.001628 0.22 172.06 |
|
385. D(C 29,C 24,C 23,H 67) -177.56 -0.000398 0.50 -177.05 |
|
386. D(C 29,C 24,C 23,C 22) 7.15 0.001056 0.10 7.25 |
|
387. D(C 25,C 24,C 23,H 67) 7.41 0.000843 0.40 7.80 |
|
388. D(C 25,C 24,C 23,C 22) -167.89 0.002297 -0.00 -167.89 |
|
389. D(H 68,C 25,C 24,C 29) 174.71 -0.000766 0.02 174.73 |
|
390. D(H 68,C 25,C 24,C 23) -10.24 -0.002078 0.12 -10.12 |
|
391. D(C 26,C 25,C 24,C 29) -8.50 -0.001924 0.15 -8.34 |
|
392. D(C 26,C 25,C 24,C 23) 166.55 -0.003236 0.26 166.80 |
|
393. D(H 69,C 26,C 25,H 68) 3.76 0.000619 0.12 3.87 |
|
394. D(H 69,C 26,C 25,C 24) -172.96 0.001799 -0.02 -172.98 |
|
395. D(C 27,C 26,C 25,H 68) -177.10 -0.000075 0.20 -176.89 |
|
396. D(C 27,C 26,C 25,C 24) 6.19 0.001104 0.06 6.25 |
|
397. D(C 28,C 27,C 26,H 69) -177.47 -0.000141 -0.13 -177.60 |
|
398. D(C 28,C 27,C 26,C 25) 3.37 0.000566 -0.22 3.16 |
|
399. D(C 0,C 27,C 26,H 69) 4.83 0.001081 -0.64 4.19 |
|
400. D(C 0,C 27,C 26,C 25) -174.33 0.001788 -0.73 -175.05 |
|
401. D(C 28,C 27,C 0,H 43) 164.83 0.000543 -0.07 164.75 |
|
402. D(C 28,C 27,C 0,C 1) -18.79 -0.002092 0.18 -18.61 |
|
403. D(C 26,C 27,C 0,H 43) -17.45 -0.000600 0.43 -17.02 |
|
404. D(C 26,C 27,C 0,C 1) 158.94 -0.003234 0.68 159.62 |
|
405. D(C 33,C 28,C 27,C 26) 175.51 0.000934 -0.20 175.30 |
|
406. D(C 33,C 28,C 27,C 0) -6.72 -0.000058 0.29 -6.43 |
|
407. D(C 29,C 28,C 27,C 26) -10.77 -0.002273 0.17 -10.60 |
|
408. D(C 29,C 28,C 27,C 0) 167.01 -0.003265 0.66 167.67 |
|
409. D(C 30,C 29,C 28,C 33) 10.23 0.000729 0.42 10.65 |
|
410. D(C 30,C 29,C 28,C 27) -163.20 0.003749 0.01 -163.19 |
|
411. D(C 24,C 29,C 28,C 33) -178.25 -0.001444 0.45 -177.80 |
|
412. D(C 24,C 29,C 28,C 27) 8.32 0.001576 0.04 8.36 |
|
413. D(C 30,C 29,C 24,C 25) 172.78 -0.002047 -0.17 172.61 |
|
414. D(C 30,C 29,C 24,C 23) -2.32 -0.000661 -0.26 -2.58 |
|
415. D(C 28,C 29,C 24,C 25) 1.21 0.000484 -0.20 1.00 |
|
416. D(C 28,C 29,C 24,C 23) -173.89 0.001870 -0.30 -174.19 |
|
417. D(C 42,C 30,C 29,C 28) 166.60 -0.002677 0.22 166.81 |
|
418. D(C 42,C 30,C 29,C 24) -4.76 -0.000159 0.18 -4.58 |
|
419. D(C 31,C 30,C 29,C 28) -4.24 -0.002059 0.42 -3.82 |
|
420. D(C 31,C 30,C 29,C 24) -175.59 0.000459 0.38 -175.21 |
|
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000529 -0.00 -3.60 |
|
422. D(C 34,C 31,C 30,C 29) 167.12 -0.001262 -0.20 166.92 |
|
423. D(C 32,C 31,C 30,C 42) -173.21 0.000500 -0.09 -173.30 |
|
424. D(C 32,C 31,C 30,C 29) -2.49 -0.000233 -0.29 -2.78 |
|
425. D(C 33,C 32,C 31,C 34) -166.04 0.005003 -0.75 -166.79 |
|
426. D(C 33,C 32,C 31,C 30) 3.20 0.003364 -0.66 2.54 |
|
427. D(C 5,C 32,C 31,C 34) -15.51 -0.002068 0.17 -15.34 |
|
428. D(C 5,C 32,C 31,C 30) 153.72 -0.003708 0.26 153.99 |
|
429. D(C 33,C 32,C 5,C 6) -165.75 -0.000112 0.04 -165.71 |
|
430. D(C 33,C 32,C 5,C 4) 32.22 0.003758 -1.48 30.73 |
|
431. D(C 31,C 32,C 5,C 6) 42.14 0.005400 -0.71 41.43 |
|
432. D(C 31,C 32,C 5,C 4) -119.88 0.009269 -2.24 -122.12 |
|
433. D(H 70,C 33,C 32,C 5) 93.47 0.006323 0.51 93.97 |
|
434. D(C 28,C 33,C 32,C 31) 2.24 -0.004070 1.37 3.60 |
|
435. D(C 28,C 33,C 32,C 5) -146.60 0.008207 0.45 -146.16 |
|
436. D(C 2,C 33,C 32,C 5) -29.12 0.003282 0.46 -28.66 |
|
437. D(H 70,C 33,C 28,C 29) 111.49 0.001858 -1.25 110.24 |
|
438. D(H 70,C 33,C 28,C 27) -74.86 -0.001084 -0.86 -75.72 |
|
439. D(C 32,C 33,C 28,C 29) -8.92 0.001810 -1.23 -10.14 |
|
440. D(C 32,C 33,C 28,C 27) 164.74 -0.001133 -0.84 163.90 |
|
441. D(C 2,C 33,C 28,C 29) -128.00 0.007205 -1.00 -129.00 |
|
442. D(C 2,C 33,C 28,C 27) 45.65 0.004262 -0.62 45.04 |
|
443. D(H 70,C 33,C 2,H 45) 172.41 -0.000045 0.64 173.05 |
|
444. D(H 70,C 33,C 2,C 3) -72.91 -0.004741 0.52 -72.39 |
|
445. D(H 70,C 33,C 2,C 1) 57.06 -0.000542 0.58 57.64 |
|
446. D(C 32,C 33,C 2,H 45) -67.03 -0.000490 0.57 -66.46 |
|
447. D(C 32,C 33,C 2,C 3) 47.65 -0.005187 0.45 48.10 |
|
448. D(C 2,C 33,C 32,C 31) 119.72 -0.008994 1.38 121.10 |
|
449. D(C 32,C 33,C 2,C 1) 177.61 -0.000987 0.51 178.13 |
|
450. D(C 28,C 33,C 2,H 45) 54.64 -0.003844 0.54 55.18 |
|
451. D(C 28,C 33,C 2,C 3) 169.32 -0.008540 0.42 169.74 |
|
452. D(H 70,C 33,C 32,C 31) -117.69 -0.005954 1.43 -116.27 |
|
453. D(C 28,C 33,C 2,C 1) -60.72 -0.004341 0.49 -60.23 |
|
454. D(C 36,C 34,C 31,C 32) 178.35 -0.001489 0.09 178.45 |
|
455. D(C 36,C 34,C 31,C 30) 8.95 0.000836 -0.01 8.94 |
|
456. D(C 35,C 34,C 31,C 32) -3.74 0.000112 0.62 -3.11 |
|
457. D(C 35,C 34,C 31,C 30) -173.14 0.002438 0.52 -172.62 |
|
458. D(C 10,C 35,C 34,C 31) -167.63 0.000413 -1.03 -168.66 |
|
459. D(C 6,C 35,C 34,C 36) 173.18 0.000285 -0.02 173.16 |
|
460. D(C 6,C 35,C 34,C 31) -4.81 -0.001263 -0.53 -5.34 |
|
461. D(C 34,C 35,C 10,C 11) -4.33 -0.002355 1.21 -3.11 |
|
462. D(C 34,C 35,C 10,C 9) 175.65 -0.000973 2.14 177.79 |
|
463. D(C 6,C 35,C 10,C 11) -164.88 0.005248 0.60 -164.28 |
|
464. D(C 6,C 35,C 10,C 9) 15.10 0.006630 1.53 16.63 |
|
465. D(C 34,C 35,C 6,C 7) -144.69 0.006060 -1.54 -146.23 |
|
466. D(C 34,C 35,C 6,C 5) 33.29 0.006221 -0.11 33.18 |
|
467. D(C 10,C 35,C 6,C 7) 17.85 0.003366 -0.99 16.86 |
|
468. D(C 10,C 35,C 34,C 36) 10.36 0.001962 -0.52 9.84 |
|
469. D(C 10,C 35,C 6,C 5) -164.17 0.003527 0.43 -163.74 |
|
470. D(C 41,C 36,C 34,C 35) 171.89 -0.002182 -0.48 171.42 |
|
471. D(C 41,C 36,C 34,C 31) -10.11 -0.000423 0.03 -10.08 |
|
472. D(C 37,C 36,C 34,C 35) -3.04 0.000732 -0.33 -3.36 |
|
473. D(C 37,C 36,C 34,C 31) 174.96 0.002491 0.18 175.14 |
|
474. D(C 38,C 37,C 36,C 34) 173.97 -0.002767 -0.18 173.79 |
|
475. D(C 11,C 37,C 36,C 41) 174.97 -0.001010 0.66 175.63 |
|
476. D(C 11,C 37,C 36,C 34) -10.15 -0.003884 0.50 -9.65 |
|
477. D(C 38,C 37,C 11,C 12) -6.81 -0.001152 0.47 -6.34 |
|
478. D(C 38,C 37,C 11,C 10) -167.89 0.001157 0.88 -167.01 |
|
479. D(C 36,C 37,C 11,C 12) 177.42 0.000124 -0.23 177.19 |
|
480. D(C 38,C 37,C 36,C 41) -0.91 0.000106 -0.02 -0.94 |
|
481. D(C 36,C 37,C 11,C 10) 16.34 0.002433 0.18 16.52 |
|
482. D(C 39,C 38,C 37,C 36) -3.94 -0.000060 0.05 -3.89 |
|
483. D(C 39,C 38,C 37,C 11) -179.77 0.001238 -0.64 -180.41 |
|
484. D(C 14,C 38,C 37,C 36) 173.25 -0.000816 0.36 173.61 |
|
485. D(C 14,C 38,C 37,C 11) -2.58 0.000481 -0.34 -2.91 |
|
486. D(C 39,C 38,C 14,C 15) -2.14 -0.000241 -0.22 -2.36 |
|
487. D(C 39,C 38,C 14,C 13) 174.79 0.000190 -0.33 174.46 |
|
488. D(C 37,C 38,C 14,C 15) -179.35 0.000516 -0.53 -179.88 |
|
489. D(C 37,C 38,C 14,C 13) -2.43 0.000947 -0.64 -3.06 |
|
490. D(C 40,C 39,C 38,C 14) -172.18 0.000673 -0.19 -172.37 |
|
491. D(C 17,C 39,C 38,C 37) -178.56 -0.000587 0.45 -178.12 |
|
492. D(C 17,C 39,C 38,C 14) 4.22 0.000193 0.14 4.36 |
|
493. D(C 40,C 39,C 17,C 18) -7.56 -0.000395 0.22 -7.34 |
|
494. D(C 40,C 39,C 17,C 16) 173.61 -0.000417 0.38 173.99 |
|
495. D(C 38,C 39,C 17,C 18) 176.04 0.000003 -0.11 175.92 |
|
496. D(C 40,C 39,C 38,C 37) 5.04 -0.000107 0.12 5.15 |
|
497. D(C 38,C 39,C 17,C 16) -2.80 -0.000019 0.05 -2.74 |
|
498. D(C 41,C 40,C 20,C 21) -0.24 -0.000013 -0.44 -0.68 |
|
499. D(C 41,C 40,C 20,C 19) 178.47 -0.000251 -0.92 177.55 |
|
500. D(C 39,C 40,C 20,C 21) -176.99 0.000077 -0.53 -177.52 |
|
501. D(C 39,C 40,C 20,C 19) 1.71 -0.000161 -1.00 0.71 |
|
502. D(C 41,C 40,C 39,C 38) -1.23 0.000236 -0.32 -1.55 |
|
503. D(C 41,C 40,C 39,C 17) -177.63 0.000663 -0.65 -178.27 |
|
504. D(C 20,C 40,C 39,C 38) 175.52 0.000076 -0.23 175.29 |
|
505. D(C 20,C 40,C 39,C 17) -0.87 0.000503 -0.56 -1.44 |
|
506. D(C 42,C 41,C 40,C 39) -179.75 0.000660 0.38 -179.37 |
|
507. D(C 42,C 41,C 40,C 20) 3.49 0.000897 0.29 3.78 |
|
508. D(C 36,C 41,C 40,C 39) -3.66 -0.000368 0.35 -3.31 |
|
509. D(C 36,C 41,C 40,C 20) 179.58 -0.000131 0.26 179.84 |
|
510. D(C 42,C 41,C 36,C 37) -179.13 -0.001318 -0.21 -179.33 |
|
511. D(C 42,C 41,C 36,C 34) 5.95 0.001273 -0.06 5.90 |
|
512. D(C 40,C 41,C 36,C 37) 4.72 -0.000085 -0.18 4.54 |
|
513. D(C 40,C 41,C 36,C 34) -170.20 0.002505 -0.03 -170.23 |
|
514. D(C 30,C 42,C 41,C 36) -0.76 -0.000682 0.04 -0.71 |
|
515. D(C 22,C 42,C 41,C 40) -2.92 -0.001052 0.14 -2.78 |
|
516. D(C 22,C 42,C 41,C 36) -179.07 0.000070 0.17 -178.90 |
|
517. D(C 41,C 42,C 30,C 31) -0.28 0.000867 -0.02 -0.30 |
|
518. D(C 41,C 42,C 30,C 29) -171.25 0.000824 0.19 -171.06 |
|
519. D(C 22,C 42,C 30,C 31) 178.02 0.000154 -0.14 177.88 |
|
520. D(C 22,C 42,C 30,C 29) 7.05 0.000112 0.06 7.11 |
|
521. D(C 41,C 42,C 22,C 23) 175.93 -0.000640 -0.34 175.59 |
|
522. D(C 41,C 42,C 22,C 21) -0.79 0.000260 -0.41 -1.19 |
|
523. D(C 30,C 42,C 22,C 23) -2.43 0.000001 -0.22 -2.65 |
|
524. D(C 30,C 42,C 41,C 40) 175.39 -0.001804 0.01 175.41 |
|
525. D(C 30,C 42,C 22,C 21) -179.15 0.000902 -0.29 -179.43 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 35 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.924529 -2.267573 4.563310 |
|
C 5.852404 -1.520349 3.467321 |
|
C 7.116933 -0.978280 2.877530 |
|
C 6.969239 -0.336893 1.507500 |
|
C 8.225178 0.470262 1.203341 |
|
C 9.335020 -0.560441 1.301817 |
|
C 10.532733 -0.338437 0.528630 |
|
C 10.586122 -0.453606 -0.951991 |
|
C 11.146726 0.925980 -1.313398 |
|
C 12.589542 1.120816 -0.816687 |
|
C 12.828279 0.534148 0.540593 |
|
C 14.071782 0.515479 1.207802 |
|
C 15.206110 1.283003 0.576736 |
|
C 16.543549 1.213280 1.310114 |
|
C 16.453587 0.918453 2.776178 |
|
C 17.582974 1.130411 3.552100 |
|
C 17.571074 0.842565 4.899735 |
|
C 16.452212 0.279534 5.492980 |
|
C 16.522612 0.005980 6.967556 |
|
C 15.436664 -0.914507 7.522975 |
|
C 14.250158 -1.138041 6.627963 |
|
C 13.206229 -1.846022 7.148012 |
|
C 12.027861 -2.086668 6.418288 |
|
C 10.933391 -2.674081 7.039671 |
|
C 9.714323 -2.768077 6.382627 |
|
C 8.542345 -3.125927 7.084230 |
|
C 7.319739 -2.960144 6.512377 |
|
C 7.209729 -2.554870 5.171155 |
|
C 8.366230 -2.386481 4.406440 |
|
C 9.624812 -2.399639 5.006779 |
|
C 10.770424 -1.883705 4.321571 |
|
C 10.676148 -1.420102 2.989043 |
|
C 9.453881 -1.518782 2.303053 |
|
C 8.188541 -2.056184 2.943326 |
|
C 11.799322 -0.642390 2.448665 |
|
C 11.721942 -0.009219 1.177745 |
|
C 12.998881 -0.521005 3.147329 |
|
C 14.113611 0.155729 2.551279 |
|
C 15.301980 0.384441 3.355557 |
|
C 15.318771 0.019387 4.718350 |
|
C 14.194074 -0.685608 5.294674 |
|
C 13.071907 -0.977864 4.505564 |
|
C 11.956114 -1.657314 5.061794 |
|
H 5.037096 -2.632504 5.060820 |
|
H 4.917565 -1.295808 2.978014 |
|
H 7.535577 -0.205451 3.550120 |
|
H 6.053921 0.257270 1.509241 |
|
H 6.886759 -1.091414 0.718312 |
|
H 8.312543 1.379017 1.802348 |
|
H 8.269349 0.707535 0.135080 |
|
H 9.577538 -0.558740 -1.352749 |
|
H 11.212985 -1.256679 -1.352464 |
|
H 11.127286 1.084640 -2.393139 |
|
H 10.495662 1.678705 -0.857616 |
|
H 13.247542 0.579540 -1.510003 |
|
H 12.856231 2.175065 -0.877509 |
|
H 14.877156 2.327050 0.527663 |
|
H 15.367164 0.942618 -0.446668 |
|
H 17.168838 0.425147 0.871806 |
|
H 17.076920 2.153879 1.155837 |
|
H 18.471653 1.537905 3.092098 |
|
H 18.450444 1.025794 5.500919 |
|
H 16.500572 0.970356 7.485344 |
|
H 17.502560 -0.432782 7.176984 |
|
H 15.869961 -1.897164 7.736385 |
|
H 15.074904 -0.526798 8.479089 |
|
H 13.267790 -2.225626 8.158364 |
|
H 11.016502 -2.996683 8.066805 |
|
H 8.637197 -3.484850 8.098716 |
|
H 6.421152 -3.127282 7.090043 |
|
H 7.888143 -2.979509 2.419926 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.195736 -4.285093 8.623407 |
|
1 C 6.0000 0 12.011 11.059440 -2.873044 6.552287 |
|
2 C 6.0000 0 12.011 13.449054 -1.848682 5.437743 |
|
3 C 6.0000 0 12.011 13.169953 -0.636636 2.848763 |
|
4 C 6.0000 0 12.011 15.543335 0.888666 2.273986 |
|
5 C 6.0000 0 12.011 17.640631 -1.059080 2.460078 |
|
6 C 6.0000 0 12.011 19.903980 -0.639553 0.998965 |
|
7 C 6.0000 0 12.011 20.004871 -0.857190 -1.799003 |
|
8 C 6.0000 0 12.011 21.064259 1.749848 -2.481963 |
|
9 C 6.0000 0 12.011 23.790786 2.118036 -1.543314 |
|
10 C 6.0000 0 12.011 24.241934 1.009394 1.021572 |
|
11 C 6.0000 0 12.011 26.591814 0.974113 2.282415 |
|
12 C 6.0000 0 12.011 28.735384 2.424524 1.089873 |
|
13 C 6.0000 0 12.011 31.262777 2.292766 2.475757 |
|
14 C 6.0000 0 12.011 31.092773 1.735624 5.246216 |
|
15 C 6.0000 0 12.011 33.227005 2.136168 6.712496 |
|
16 C 6.0000 0 12.011 33.204517 1.592217 9.259157 |
|
17 C 6.0000 0 12.011 31.090175 0.528244 10.380227 |
|
18 C 6.0000 0 12.011 31.223211 0.011301 13.166772 |
|
19 C 6.0000 0 12.011 29.171067 -1.728167 14.216362 |
|
20 C 6.0000 0 12.011 26.928896 -2.150585 12.525036 |
|
21 C 6.0000 0 12.011 24.956155 -3.488476 13.507785 |
|
22 C 6.0000 0 12.011 22.729362 -3.943230 12.128806 |
|
23 C 6.0000 0 12.011 20.661114 -5.053281 13.303049 |
|
24 C 6.0000 0 12.011 18.357411 -5.230907 12.061417 |
|
25 C 6.0000 0 12.011 16.142693 -5.907146 13.387255 |
|
26 C 6.0000 0 12.011 13.832302 -5.593861 12.306608 |
|
27 C 6.0000 0 12.011 13.624413 -4.828005 9.772067 |
|
28 C 6.0000 0 12.011 15.809883 -4.509795 8.326965 |
|
29 C 6.0000 0 12.011 18.188258 -4.534661 9.461441 |
|
30 C 6.0000 0 12.011 20.353151 -3.559686 8.166586 |
|
31 C 6.0000 0 12.011 20.174996 -2.683603 5.648473 |
|
32 C 6.0000 0 12.011 17.865246 -2.870082 4.352139 |
|
33 C 6.0000 0 12.011 15.474100 -3.885624 5.562081 |
|
34 C 6.0000 0 12.011 22.297487 -1.213941 4.627305 |
|
35 C 6.0000 0 12.011 22.151261 -0.017422 2.225615 |
|
36 C 6.0000 0 12.011 24.564326 -0.984557 5.947590 |
|
37 C 6.0000 0 12.011 26.670860 0.294286 4.821219 |
|
38 C 6.0000 0 12.011 28.916552 0.726488 6.341083 |
|
39 C 6.0000 0 12.011 28.948282 0.036636 8.916390 |
|
40 C 6.0000 0 12.011 26.822913 -1.295612 10.005484 |
|
41 C 6.0000 0 12.011 24.702325 -1.847896 8.514281 |
|
42 C 6.0000 0 12.011 22.593781 -3.131869 9.565405 |
|
43 H 1.0000 0 1.008 9.518732 -4.974713 9.563564 |
|
44 H 1.0000 0 1.008 9.292851 -2.448723 5.627632 |
|
45 H 1.0000 0 1.008 14.240177 -0.388246 6.708755 |
|
46 H 1.0000 0 1.008 11.440252 0.486171 2.852053 |
|
47 H 1.0000 0 1.008 13.014088 -2.062473 1.357412 |
|
48 H 1.0000 0 1.008 15.708429 2.605964 3.405944 |
|
49 H 1.0000 0 1.008 15.626804 1.337048 0.255264 |
|
50 H 1.0000 0 1.008 18.098924 -1.055866 -2.556325 |
|
51 H 1.0000 0 1.008 21.189470 -2.374780 -2.555786 |
|
52 H 1.0000 0 1.008 21.027524 2.049673 -4.522377 |
|
53 H 1.0000 0 1.008 19.833927 3.172293 -1.620659 |
|
54 H 1.0000 0 1.008 25.034227 1.095172 -2.853493 |
|
55 H 1.0000 0 1.008 24.294755 4.110277 -1.658251 |
|
56 H 1.0000 0 1.008 28.113751 4.397488 0.997139 |
|
57 H 1.0000 0 1.008 29.039731 1.781291 -0.844081 |
|
58 H 1.0000 0 1.008 32.444402 0.803412 1.647475 |
|
59 H 1.0000 0 1.008 32.270701 4.070242 2.184215 |
|
60 H 1.0000 0 1.008 34.906366 2.906219 5.843219 |
|
61 H 1.0000 0 1.008 34.866285 1.938469 10.395229 |
|
62 H 1.0000 0 1.008 31.181562 1.833707 14.145250 |
|
63 H 1.0000 0 1.008 33.075046 -0.817839 13.562535 |
|
64 H 1.0000 0 1.008 29.989880 -3.585120 14.619649 |
|
65 H 1.0000 0 1.008 28.487441 -0.995505 16.023157 |
|
66 H 1.0000 0 1.008 25.072489 -4.205825 15.417074 |
|
67 H 1.0000 0 1.008 20.818172 -5.662911 15.244051 |
|
68 H 1.0000 0 1.008 16.321936 -6.585412 15.304356 |
|
69 H 1.0000 0 1.008 12.134218 -5.909707 13.398239 |
|
70 H 1.0000 0 1.008 14.906431 -5.630455 4.572997 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:38.367 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.72597457100965 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3840367 -0.108384E+03 0.971E-02 0.91 0.0 T |
|
2 -108.3840192 0.175188E-04 0.597E-02 0.91 1.0 T |
|
3 -108.3833729 0.646303E-03 0.839E-02 0.91 1.0 T |
|
4 -108.3840436 -0.670756E-03 0.544E-03 0.91 2.2 T |
|
5 -108.3840458 -0.221691E-05 0.209E-03 0.91 5.7 T |
|
6 -108.3840462 -0.362769E-06 0.715E-04 0.91 16.6 T |
|
7 -108.3840462 -0.162736E-08 0.402E-04 0.91 29.5 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6525604 -17.7571 |
|
... ... ... ... |
|
94 2.0000 -0.3822779 -10.4023 |
|
95 2.0000 -0.3795032 -10.3268 |
|
96 2.0000 -0.3741298 -10.1806 |
|
97 2.0000 -0.3660124 -9.9597 |
|
98 2.0000 -0.3621708 -9.8552 |
|
99 2.0000 -0.3431927 -9.3387 |
|
100 2.0000 -0.3195173 -8.6945 (HOMO) |
|
101 -0.2860488 -7.7838 (LUMO) |
|
102 -0.2526822 -6.8758 |
|
103 -0.2430304 -6.6132 |
|
104 -0.2306262 -6.2757 |
|
105 -0.2275803 -6.1928 |
|
... ... ... |
|
200 0.7580367 20.6272 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0334685 Eh 0.9107 eV |
|
Fermi-level -0.3027830 Eh -8.2391 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.152 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.398%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.085%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.225%) |
|
integral evaluation ... 0 min, 0.022 sec ( 14.474%) |
|
iterations ... 0 min, 0.047 sec ( 31.158%) |
|
molecular gradient ... 0 min, 0.079 sec ( 52.097%) |
|
printout ... 0 min, 0.001 sec ( 0.551%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.464973231183 Eh :: |
|
:: gradient norm 0.137825420330 Eh/a0 :: |
|
:: HOMO-LUMO gap 0.910723236737 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.384046198397 Eh :: |
|
:: -> isotropic ES 0.005954622418 Eh :: |
|
:: -> anisotropic ES 0.012170638418 Eh :: |
|
:: -> anisotropic XC 0.047873210816 Eh :: |
|
:: -> dispersion -0.113576145957 Eh :: |
|
:: repulsion energy 1.918941121651 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.464973231183 Eh | |
|
| GRADIENT NORM 0.137825420330 Eh/α | |
|
| HOMO-LUMO GAP 0.910723236737 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:38.549 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.182 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.153 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.152 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.464973231180 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.464973231 Eh |
|
Current gradient norm .... 0.137825420 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.017943249 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.237420335 -0.023219936 -0.000014561 0.008187243 0.009143699 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 6.495405990 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0431894163 RMS(Int)= 0.3876106206 |
|
Iter 1: RMS(Cart)= 0.0006548111 RMS(Int)= 0.0002642846 |
|
Iter 2: RMS(Cart)= 0.0000211244 RMS(Int)= 0.0000103596 |
|
Iter 3: RMS(Cart)= 0.0000008319 RMS(Int)= 0.0000004117 |
|
Iter 4: RMS(Cart)= 0.0000000320 RMS(Int)= 0.0000000189 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0054709955 0.0000050000 NO |
|
RMS gradient 0.0045178449 0.0001000000 NO |
|
MAX gradient 0.0323493249 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0672448683 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0060 Max(Angles) 0.35 |
|
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 |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3284 -0.003273 0.0002 1.3287 |
|
2. B(C 2,C 1) 1.4969 -0.000096 0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5199 -0.004085 0.0003 1.5203 |
|
4. B(C 4,C 3) 1.5236 0.000557 0.0005 1.5241 |
|
5. B(C 5,C 4) 1.5178 0.002227 0.0009 1.5187 |
|
6. B(C 6,C 5) 1.4428 0.007918 -0.0060 1.4367 |
|
7. B(C 7,C 6) 1.4861 -0.009483 0.0022 1.4882 |
|
8. B(C 8,C 7) 1.5324 -0.004563 0.0004 1.5328 |
|
9. B(C 9,C 8) 1.5383 0.002939 0.0007 1.5390 |
|
10. B(C 10,C 9) 1.4978 -0.005606 -0.0000 1.4978 |
|
11. B(C 11,C 10) 1.4113 0.025491 -0.0014 1.4099 |
|
12. B(C 12,C 11) 1.5080 0.003413 -0.0002 1.5078 |
|
13. B(C 13,C 12) 1.5269 -0.000159 -0.0002 1.5267 |
|
14. B(C 14,C 13) 1.4981 -0.001573 -0.0001 1.4980 |
|
15. B(C 15,C 14) 1.3865 0.004789 -0.0003 1.3862 |
|
16. B(C 16,C 15) 1.3781 -0.007069 0.0006 1.3787 |
|
17. B(C 17,C 16) 1.3859 0.003607 -0.0002 1.3857 |
|
18. B(C 18,C 17) 1.5014 -0.001006 -0.0001 1.5013 |
|
19. B(C 19,C 18) 1.5281 -0.001168 -0.0004 1.5277 |
|
20. B(C 20,C 19) 1.5029 -0.000891 0.0000 1.5030 |
|
21. B(C 21,C 20) 1.3644 -0.001276 -0.0002 1.3642 |
|
22. B(C 22,C 21) 1.4068 -0.007396 0.0008 1.4076 |
|
23. B(C 23,C 22) 1.3889 0.000209 -0.0002 1.3887 |
|
24. B(C 24,C 23) 1.3880 -0.006354 0.0004 1.3885 |
|
25. B(C 25,C 24) 1.4120 -0.001528 0.0003 1.4123 |
|
26. B(C 26,C 25) 1.3599 -0.002510 0.0001 1.3599 |
|
27. B(C 27,C 26) 1.4054 -0.000887 0.0004 1.4058 |
|
28. B(C 27,C 0) 1.4504 -0.002294 0.0002 1.4506 |
|
29. B(C 28,C 27) 1.3967 0.001620 -0.0008 1.3959 |
|
30. B(C 29,C 28) 1.3945 -0.008493 0.0013 1.3957 |
|
31. B(C 29,C 24) 1.4271 -0.000079 -0.0001 1.4271 |
|
32. B(C 30,C 29) 1.4311 0.004685 -0.0008 1.4303 |
|
33. B(C 31,C 30) 1.4140 -0.007425 0.0017 1.4157 |
|
34. B(C 32,C 31) 1.4051 -0.017292 -0.0007 1.4043 |
|
35. B(C 32,C 5) 1.3910 -0.006931 0.0004 1.3914 |
|
36. B(C 33,C 32) 1.5165 -0.000617 -0.0006 1.5159 |
|
37. B(C 33,C 28) 1.5104 -0.003547 0.0001 1.5105 |
|
38. B(C 33,C 2) 1.5214 -0.005787 -0.0002 1.5212 |
|
39. B(C 34,C 31) 1.4691 0.032349 -0.0014 1.4677 |
|
40. B(C 35,C 34) 1.4220 -0.007637 -0.0006 1.4214 |
|
41. B(C 35,C 10) 1.3875 -0.017140 0.0008 1.3883 |
|
42. B(C 35,C 6) 1.3943 -0.000579 -0.0002 1.3941 |
|
43. B(C 36,C 34) 1.3935 -0.009077 0.0009 1.3944 |
|
44. B(C 37,C 36) 1.4338 0.013831 -0.0013 1.4325 |
|
45. B(C 37,C 11) 1.3914 -0.017961 0.0012 1.3926 |
|
46. B(C 38,C 37) 1.4531 0.010441 -0.0007 1.4523 |
|
47. B(C 38,C 14) 1.3954 -0.006055 0.0004 1.3957 |
|
48. B(C 39,C 38) 1.4109 -0.004866 -0.0000 1.4109 |
|
49. B(C 39,C 17) 1.3973 -0.004021 0.0003 1.3976 |
|
50. B(C 40,C 39) 1.4471 0.009360 -0.0005 1.4467 |
|
51. B(C 40,C 20) 1.4091 -0.004986 0.0007 1.4097 |
|
52. B(C 41,C 40) 1.4026 0.000946 -0.0005 1.4021 |
|
53. B(C 41,C 36) 1.4349 0.006101 -0.0003 1.4345 |
|
54. B(C 42,C 41) 1.4199 0.002280 0.0006 1.4205 |
|
55. B(C 42,C 30) 1.4160 0.002182 -0.0006 1.4154 |
|
56. B(C 42,C 22) 1.4246 0.000264 0.0001 1.4248 |
|
57. B(H 43,C 0) 1.0808 -0.000191 -0.0000 1.0808 |
|
58. B(H 44,C 1) 1.0788 -0.000479 0.0000 1.0788 |
|
59. B(H 45,C 2) 1.1068 0.000637 0.0001 1.1068 |
|
60. B(H 46,C 3) 1.0913 -0.001927 0.0001 1.0913 |
|
61. B(H 47,C 3) 1.0950 0.001200 -0.0001 1.0948 |
|
62. B(H 48,C 4) 1.0919 0.006073 -0.0007 1.0912 |
|
63. B(H 49,C 4) 1.0952 -0.001851 0.0000 1.0952 |
|
64. B(H 50,C 7) 1.0904 -0.001990 -0.0000 1.0903 |
|
65. B(H 51,C 7) 1.0947 0.004920 -0.0003 1.0943 |
|
66. B(H 52,C 8) 1.0915 -0.002302 0.0002 1.0917 |
|
67. B(H 53,C 8) 1.0946 0.001247 -0.0002 1.0945 |
|
68. B(H 54,C 9) 1.0985 -0.000358 -0.0001 1.0984 |
|
69. B(H 55,C 9) 1.0892 -0.001368 0.0002 1.0894 |
|
70. B(H 56,C 12) 1.0957 -0.000177 0.0000 1.0958 |
|
71. B(H 57,C 12) 1.0905 -0.001448 0.0002 1.0907 |
|
72. B(H 58,C 13) 1.0974 0.000362 0.0001 1.0974 |
|
73. B(H 59,C 13) 1.0923 -0.000410 -0.0000 1.0922 |
|
74. B(H 60,C 15) 1.0805 -0.000321 0.0000 1.0805 |
|
75. B(H 61,C 16) 1.0809 -0.000151 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0948 -0.000229 0.0001 1.0949 |
|
77. B(H 63,C 18) 1.0939 0.000111 -0.0000 1.0939 |
|
78. B(H 64,C 19) 1.0949 -0.000235 0.0003 1.0952 |
|
79. B(H 65,C 19) 1.0933 0.000219 -0.0002 1.0931 |
|
80. B(H 66,C 21) 1.0811 -0.000410 0.0000 1.0811 |
|
81. B(H 67,C 23) 1.0798 -0.000425 0.0000 1.0799 |
|
82. B(H 68,C 25) 1.0803 -0.000102 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0812 -0.000028 -0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1030 0.001756 -0.0001 1.1029 |
|
85. A(C 1,C 0,C 27) 120.35 -0.000215 -0.00 120.35 |
|
86. A(C 27,C 0,H 43) 117.89 0.000272 -0.01 117.88 |
|
87. A(C 1,C 0,H 43) 121.67 -0.000191 0.02 121.70 |
|
88. A(C 0,C 1,C 2) 118.87 0.000965 0.01 118.89 |
|
89. A(C 0,C 1,H 44) 122.57 -0.000177 -0.02 122.55 |
|
90. A(C 2,C 1,H 44) 118.55 -0.000771 -0.00 118.55 |
|
91. A(C 33,C 2,H 45) 101.66 0.001068 -0.15 101.51 |
|
92. A(C 3,C 2,C 33) 113.98 -0.000058 0.02 114.00 |
|
93. A(C 1,C 2,H 45) 109.45 0.000904 0.03 109.48 |
|
94. A(C 1,C 2,C 33) 108.75 -0.002481 0.20 108.95 |
|
95. A(C 1,C 2,C 3) 115.21 0.004589 -0.07 115.13 |
|
96. A(C 3,C 2,H 45) 106.85 -0.004445 -0.05 106.81 |
|
97. A(C 2,C 3,C 4) 108.87 0.003562 -0.01 108.86 |
|
98. A(C 4,C 3,H 46) 113.78 -0.003357 0.07 113.85 |
|
99. A(C 2,C 3,H 47) 111.48 -0.000781 0.12 111.60 |
|
100. A(C 4,C 3,H 47) 106.46 0.000363 -0.05 106.41 |
|
101. A(C 2,C 3,H 46) 108.05 -0.000767 -0.12 107.93 |
|
102. A(H 46,C 3,H 47) 108.25 0.000929 0.00 108.25 |
|
103. A(C 3,C 4,H 48) 113.41 0.000892 0.13 113.54 |
|
104. A(C 3,C 4,H 49) 110.04 0.001401 -0.10 109.94 |
|
105. A(C 5,C 4,H 48) 118.10 0.013108 0.13 118.23 |
|
106. A(C 3,C 4,C 5) 103.30 -0.009711 0.06 103.36 |
|
107. A(H 48,C 4,H 49) 110.58 0.001356 -0.11 110.47 |
|
108. A(C 5,C 4,H 49) 100.42 -0.008583 -0.22 100.21 |
|
109. A(C 4,C 5,C 6) 117.89 -0.006614 -0.20 117.69 |
|
110. A(C 4,C 5,C 32) 125.24 0.000576 0.35 125.59 |
|
111. A(C 6,C 5,C 32) 114.89 0.005360 0.32 115.20 |
|
112. A(C 7,C 6,C 35) 116.84 -0.001042 -0.12 116.72 |
|
113. A(C 5,C 6,C 35) 119.66 0.009113 0.14 119.80 |
|
114. A(C 5,C 6,C 7) 123.49 -0.008065 -0.17 123.33 |
|
115. A(C 6,C 7,H 51) 116.23 0.011180 -0.17 116.06 |
|
116. A(C 8,C 7,H 50) 109.79 0.001361 0.08 109.87 |
|
117. A(C 6,C 7,H 50) 109.90 -0.000651 0.01 109.91 |
|
118. A(C 6,C 7,C 8) 100.27 -0.014252 0.30 100.57 |
|
119. A(H 50,C 7,H 51) 108.94 -0.002254 -0.03 108.90 |
|
120. A(C 8,C 7,H 51) 111.39 0.003850 -0.17 111.22 |
|
121. A(C 7,C 8,C 9) 112.40 0.006895 -0.02 112.38 |
|
122. A(C 9,C 8,H 52) 108.52 -0.001298 -0.04 108.48 |
|
123. A(C 7,C 8,H 52) 110.96 -0.005243 0.01 110.96 |
|
124. A(C 9,C 8,H 53) 109.65 -0.001564 0.02 109.68 |
|
125. A(H 52,C 8,H 53) 107.54 0.001297 -0.02 107.52 |
|
126. A(C 7,C 8,H 53) 107.66 -0.000279 0.04 107.70 |
|
127. A(C 8,C 9,H 55) 109.53 0.002986 -0.06 109.47 |
|
128. A(C 10,C 9,H 55) 113.00 0.001296 -0.23 112.77 |
|
129. A(C 8,C 9,C 10) 113.11 -0.002571 0.00 113.11 |
|
130. A(C 10,C 9,H 54) 106.47 0.001358 0.23 106.70 |
|
131. A(C 8,C 9,H 54) 107.19 -0.003583 0.12 107.31 |
|
132. A(H 54,C 9,H 55) 107.16 0.000283 -0.05 107.11 |
|
133. A(C 11,C 10,C 35) 118.70 -0.001802 -0.13 118.57 |
|
134. A(C 9,C 10,C 35) 116.26 -0.010573 -0.04 116.22 |
|
135. A(C 9,C 10,C 11) 125.03 0.012352 0.10 125.14 |
|
136. A(C 10,C 11,C 37) 119.10 -0.005060 -0.04 119.07 |
|
137. A(C 12,C 11,C 37) 120.87 -0.000982 -0.05 120.82 |
|
138. A(C 10,C 11,C 12) 117.27 0.005006 -0.06 117.21 |
|
139. A(H 56,C 12,H 57) 107.44 0.001094 -0.03 107.41 |
|
140. A(C 13,C 12,H 57) 107.89 -0.001780 -0.01 107.88 |
|
141. A(C 11,C 12,C 13) 115.76 0.001004 -0.09 115.67 |
|
142. A(C 11,C 12,H 57) 110.18 0.001255 -0.02 110.16 |
|
143. A(C 13,C 12,H 56) 109.15 -0.000670 0.07 109.21 |
|
144. A(C 11,C 12,H 56) 106.13 -0.000836 0.09 106.22 |
|
145. A(C 12,C 13,C 14) 115.24 -0.000647 -0.10 115.14 |
|
146. A(H 58,C 13,H 59) 106.49 -0.000136 0.03 106.51 |
|
147. A(C 12,C 13,H 59) 108.70 0.000027 0.04 108.73 |
|
148. A(C 14,C 13,H 59) 109.70 0.000594 0.08 109.77 |
|
149. A(C 14,C 13,H 58) 106.48 -0.000273 0.00 106.49 |
|
150. A(C 12,C 13,H 58) 109.88 0.000468 -0.03 109.85 |
|
151. A(C 13,C 14,C 15) 117.95 -0.000367 0.12 118.07 |
|
152. A(C 15,C 14,C 38) 119.89 0.000994 -0.00 119.89 |
|
153. A(C 13,C 14,C 38) 122.09 -0.000607 -0.12 121.97 |
|
154. A(C 14,C 15,C 16) 120.55 -0.001361 -0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.15 0.000760 -0.00 120.14 |
|
156. A(C 14,C 15,H 60) 119.30 0.000599 0.01 119.30 |
|
157. A(C 15,C 16,H 61) 120.10 0.000874 -0.01 120.09 |
|
158. A(C 17,C 16,H 61) 119.18 0.000160 0.01 119.19 |
|
159. A(C 15,C 16,C 17) 120.69 -0.001043 -0.00 120.69 |
|
160. A(C 18,C 17,C 39) 123.27 0.001499 -0.14 123.13 |
|
161. A(C 16,C 17,C 39) 119.55 0.000686 0.00 119.55 |
|
162. A(C 16,C 17,C 18) 117.17 -0.002184 0.13 117.30 |
|
163. A(C 19,C 18,H 62) 110.15 0.000528 0.07 110.22 |
|
164. A(C 19,C 18,H 63) 108.99 -0.000207 -0.05 108.94 |
|
165. A(H 62,C 18,H 63) 106.31 -0.000090 0.02 106.33 |
|
166. A(C 17,C 18,H 63) 107.64 -0.000146 0.07 107.72 |
|
167. A(C 17,C 18,H 62) 107.64 -0.000043 0.06 107.70 |
|
168. A(C 17,C 18,C 19) 115.68 -0.000059 -0.16 115.52 |
|
169. A(C 20,C 19,H 65) 108.20 0.000307 0.15 108.35 |
|
170. A(C 20,C 19,H 64) 107.16 -0.000201 -0.05 107.11 |
|
171. A(C 18,C 19,C 20) 115.73 -0.000315 -0.10 115.63 |
|
172. A(C 18,C 19,H 64) 109.28 -0.000027 -0.02 109.26 |
|
173. A(H 64,C 19,H 65) 106.19 -0.000302 0.02 106.21 |
|
174. A(C 18,C 19,H 65) 109.84 0.000515 0.01 109.85 |
|
175. A(C 19,C 20,C 21) 117.02 -0.004307 0.11 117.13 |
|
176. A(C 21,C 20,C 40) 119.79 0.001835 -0.02 119.77 |
|
177. A(C 19,C 20,C 40) 123.17 0.002468 -0.10 123.07 |
|
178. A(C 20,C 21,C 22) 122.14 0.000015 -0.01 122.13 |
|
179. A(C 22,C 21,H 66) 118.19 0.000120 -0.00 118.19 |
|
180. A(C 20,C 21,H 66) 119.66 -0.000140 0.02 119.68 |
|
181. A(C 21,C 22,C 23) 120.02 -0.004845 0.04 120.06 |
|
182. A(C 23,C 22,C 42) 120.92 0.004161 -0.05 120.87 |
|
183. A(C 21,C 22,C 42) 118.98 0.000650 0.01 119.00 |
|
184. A(C 22,C 23,C 24) 120.59 -0.001099 0.01 120.60 |
|
185. A(C 24,C 23,H 67) 119.84 0.000690 0.01 119.85 |
|
186. A(C 22,C 23,H 67) 119.42 0.000321 0.02 119.45 |
|
187. A(C 23,C 24,C 29) 119.60 0.000003 -0.01 119.59 |
|
188. A(C 23,C 24,C 25) 120.72 -0.001545 0.01 120.74 |
|
189. A(C 25,C 24,C 29) 119.50 0.001447 0.00 119.50 |
|
190. A(C 24,C 25,C 26) 120.42 -0.001061 -0.00 120.42 |
|
191. A(C 26,C 25,H 68) 120.95 0.000398 0.01 120.97 |
|
192. A(C 24,C 25,H 68) 118.55 0.000607 -0.00 118.55 |
|
193. A(C 25,C 26,C 27) 120.45 -0.000427 0.01 120.46 |
|
194. A(C 27,C 26,H 69) 119.30 0.001237 -0.03 119.27 |
|
195. A(C 25,C 26,H 69) 120.24 -0.000818 0.02 120.27 |
|
196. A(C 26,C 27,C 28) 119.50 -0.000647 0.03 119.53 |
|
197. A(C 0,C 27,C 28) 118.71 -0.003748 0.07 118.78 |
|
198. A(C 0,C 27,C 26) 121.76 0.004367 -0.09 121.67 |
|
199. A(C 29,C 28,C 33) 121.69 -0.003285 -0.10 121.58 |
|
200. A(C 27,C 28,C 33) 117.34 0.001835 0.15 117.50 |
|
201. A(C 27,C 28,C 29) 120.70 0.001174 -0.01 120.68 |
|
202. A(C 28,C 29,C 30) 120.86 -0.001779 0.01 120.87 |
|
203. A(C 24,C 29,C 30) 120.29 0.002421 -0.01 120.28 |
|
204. A(C 24,C 29,C 28) 118.30 -0.000954 0.00 118.30 |
|
205. A(C 31,C 30,C 42) 119.74 -0.001884 -0.00 119.74 |
|
206. A(C 29,C 30,C 42) 118.53 -0.003018 0.03 118.56 |
|
207. A(C 29,C 30,C 31) 121.07 0.004834 -0.05 121.01 |
|
208. A(C 32,C 31,C 34) 121.51 0.005192 -0.04 121.47 |
|
209. A(C 30,C 31,C 34) 117.98 0.000574 -0.02 117.96 |
|
210. A(C 30,C 31,C 32) 119.67 -0.006033 0.05 119.72 |
|
211. A(C 31,C 32,C 33) 123.00 0.006436 -0.05 122.95 |
|
212. A(C 5,C 32,C 33) 118.47 0.004052 0.28 118.76 |
|
213. A(C 5,C 32,C 31) 112.17 -0.014067 0.11 112.28 |
|
214. A(C 28,C 33,C 32) 112.85 -0.000213 0.03 112.88 |
|
215. A(C 2,C 33,C 32) 108.56 -0.003238 -0.26 108.31 |
|
216. A(C 2,C 33,C 28) 106.24 -0.002076 0.12 106.37 |
|
217. A(C 32,C 33,H 70) 108.88 -0.000994 -0.02 108.86 |
|
218. A(C 28,C 33,H 70) 107.98 0.002095 -0.06 107.91 |
|
219. A(C 2,C 33,H 70) 112.38 0.004581 0.19 112.57 |
|
220. A(C 35,C 34,C 36) 117.14 -0.004022 -0.02 117.12 |
|
221. A(C 31,C 34,C 36) 121.32 -0.002927 0.02 121.34 |
|
222. A(C 31,C 34,C 35) 121.52 0.006987 0.00 121.52 |
|
223. A(C 10,C 35,C 34) 122.78 0.007913 0.09 122.87 |
|
224. A(C 6,C 35,C 34) 110.94 -0.020824 0.09 111.03 |
|
225. A(C 6,C 35,C 10) 123.97 0.011988 -0.02 123.95 |
|
226. A(C 37,C 36,C 41) 120.28 -0.002465 0.02 120.29 |
|
227. A(C 34,C 36,C 41) 119.38 -0.001262 0.01 119.40 |
|
228. A(C 34,C 36,C 37) 120.13 0.003507 -0.05 120.08 |
|
229. A(C 36,C 37,C 38) 118.69 -0.000703 0.03 118.71 |
|
230. A(C 11,C 37,C 38) 121.22 0.002112 -0.03 121.19 |
|
231. A(C 11,C 37,C 36) 120.00 -0.001472 0.04 120.04 |
|
232. A(C 37,C 38,C 39) 120.24 0.000176 -0.02 120.22 |
|
233. A(C 14,C 38,C 39) 119.36 0.000485 0.00 119.36 |
|
234. A(C 14,C 38,C 37) 120.36 -0.000689 0.03 120.39 |
|
235. A(C 38,C 39,C 40) 120.10 0.000934 -0.01 120.09 |
|
236. A(C 17,C 39,C 40) 120.02 -0.001181 0.04 120.06 |
|
237. A(C 17,C 39,C 38) 119.80 0.000225 -0.01 119.79 |
|
238. A(C 39,C 40,C 41) 119.95 0.002150 -0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.82 0.000139 0.02 119.84 |
|
240. A(C 20,C 40,C 39) 120.15 -0.002297 -0.02 120.14 |
|
241. A(C 40,C 41,C 42) 120.53 -0.002733 0.02 120.55 |
|
242. A(C 36,C 41,C 42) 118.89 0.002761 -0.02 118.87 |
|
243. A(C 36,C 41,C 40) 120.46 -0.000095 -0.00 120.46 |
|
244. A(C 30,C 42,C 41) 121.99 0.002591 0.01 122.00 |
|
245. A(C 22,C 42,C 41) 118.53 -0.000003 -0.04 118.49 |
|
246. A(C 22,C 42,C 30) 119.46 -0.002607 0.03 119.48 |
|
247. D(C 2,C 1,C 0,C 27) -0.25 0.000658 -0.26 -0.51 |
|
248. D(H 44,C 1,C 0,C 27) 179.13 0.002454 -0.46 178.67 |
|
249. D(H 44,C 1,C 0,H 43) -4.36 -0.000181 -0.23 -4.59 |
|
250. D(C 2,C 1,C 0,H 43) 176.26 -0.001976 -0.03 176.23 |
|
251. D(C 3,C 2,C 1,H 44) -9.24 0.003512 0.27 -8.96 |
|
252. D(C 33,C 2,C 1,C 0) 40.81 0.003732 -0.06 40.75 |
|
253. D(C 33,C 2,C 1,H 44) -138.59 0.002007 0.13 -138.47 |
|
254. D(H 45,C 2,C 1,H 44) 111.16 0.001557 0.18 111.34 |
|
255. D(H 45,C 2,C 1,C 0) -69.44 0.003283 0.00 -69.44 |
|
256. D(C 3,C 2,C 1,C 0) 170.16 0.005237 0.09 170.25 |
|
257. D(H 46,C 3,C 2,C 33) 168.27 -0.003165 -0.52 167.75 |
|
258. D(C 4,C 3,C 2,C 33) -67.70 -0.005548 -0.52 -68.22 |
|
259. D(C 4,C 3,C 2,C 1) 165.56 -0.006108 -0.76 164.80 |
|
260. D(H 47,C 3,C 2,C 33) 49.44 -0.003362 -0.51 48.93 |
|
261. D(H 46,C 3,C 2,C 1) 41.53 -0.003725 -0.76 40.77 |
|
262. D(H 47,C 3,C 2,H 45) 160.90 -0.004758 -0.71 160.18 |
|
263. D(C 4,C 3,C 2,H 45) 43.75 -0.006945 -0.72 43.04 |
|
264. D(H 47,C 3,C 2,C 1) -77.30 -0.003921 -0.75 -78.05 |
|
265. D(H 46,C 3,C 2,H 45) -80.28 -0.004562 -0.72 -80.99 |
|
266. D(H 48,C 4,C 3,C 2) -71.22 -0.003877 -0.81 -72.03 |
|
267. D(C 5,C 4,C 3,C 2) 57.82 0.006101 -0.51 57.31 |
|
268. D(H 48,C 4,C 3,H 47) 168.48 -0.005086 -0.92 167.56 |
|
269. D(H 49,C 4,C 3,C 2) 164.32 -0.007408 -0.72 163.61 |
|
270. D(H 49,C 4,C 3,H 46) -75.12 -0.008051 -0.83 -75.95 |
|
271. D(H 49,C 4,C 3,H 47) 44.03 -0.008617 -0.83 43.20 |
|
272. D(C 5,C 4,C 3,H 46) 178.38 0.005458 -0.62 177.76 |
|
273. D(C 5,C 4,C 3,H 47) -62.48 0.004892 -0.61 -63.09 |
|
274. D(H 48,C 4,C 3,H 46) 49.34 -0.004520 -0.93 48.41 |
|
275. D(C 6,C 5,C 4,H 48) -81.08 -0.001040 0.10 -80.98 |
|
276. D(C 6,C 5,C 4,H 49) 39.15 0.001298 -0.15 38.99 |
|
277. D(C 6,C 5,C 4,C 3) 152.82 -0.003066 -0.23 152.59 |
|
278. D(C 32,C 5,C 4,H 48) 82.01 -0.003074 1.83 83.84 |
|
279. D(C 32,C 5,C 4,H 49) -157.76 -0.000736 1.58 -156.18 |
|
280. D(C 32,C 5,C 4,C 3) -44.08 -0.005100 1.50 -42.58 |
|
281. D(C 35,C 6,C 5,C 4) 109.95 -0.022417 2.40 112.35 |
|
282. D(C 35,C 6,C 5,C 32) -54.87 -0.020037 0.81 -54.07 |
|
283. D(C 7,C 6,C 5,C 4) -70.68 -0.021741 3.85 -66.83 |
|
284. D(C 7,C 6,C 5,C 32) 124.50 -0.019361 2.26 126.75 |
|
285. D(H 51,C 7,C 6,C 35) 64.51 -0.002709 0.28 64.79 |
|
286. D(H 50,C 7,C 6,C 5) 9.40 0.001616 -1.31 8.08 |
|
287. D(C 8,C 7,C 6,C 35) -55.65 -0.003329 0.38 -55.28 |
|
288. D(C 8,C 7,C 6,C 5) 124.96 -0.004048 -1.05 123.91 |
|
289. D(H 51,C 7,C 6,C 5) -114.88 -0.003428 -1.15 -116.02 |
|
290. D(H 50,C 7,C 6,C 35) -171.22 0.002336 0.11 -171.11 |
|
291. D(H 53,C 8,C 7,H 51) -178.16 -0.003225 -0.15 -178.31 |
|
292. D(H 53,C 8,C 7,H 50) 61.09 -0.003814 -0.05 61.04 |
|
293. D(H 52,C 8,C 7,H 51) 64.42 -0.001702 -0.16 64.25 |
|
294. D(H 52,C 8,C 7,C 6) -171.99 0.004861 -0.27 -172.25 |
|
295. D(H 52,C 8,C 7,H 50) -56.33 -0.002292 -0.07 -56.40 |
|
296. D(C 9,C 8,C 7,H 51) -57.31 -0.001106 -0.10 -57.41 |
|
297. D(H 53,C 8,C 7,C 6) -54.56 0.003338 -0.25 -54.82 |
|
298. D(C 9,C 8,C 7,H 50) -178.06 -0.001695 -0.00 -178.06 |
|
299. D(C 9,C 8,C 7,C 6) 66.29 0.005457 -0.21 66.09 |
|
300. D(H 55,C 9,C 8,H 53) -46.66 -0.001685 1.04 -45.62 |
|
301. D(H 55,C 9,C 8,C 7) -166.37 -0.004728 0.98 -165.39 |
|
302. D(H 55,C 9,C 8,H 52) 70.54 -0.001749 1.01 71.55 |
|
303. D(H 54,C 9,C 8,H 52) -45.40 -0.001673 1.04 -44.37 |
|
304. D(H 54,C 9,C 8,H 53) -162.60 -0.001609 1.06 -161.54 |
|
305. D(C 10,C 9,C 8,H 53) 80.35 0.000463 0.69 81.05 |
|
306. D(H 54,C 9,C 8,C 7) 77.69 -0.004653 1.00 78.70 |
|
307. D(C 10,C 9,C 8,H 52) -162.45 0.000399 0.67 -161.78 |
|
308. D(C 10,C 9,C 8,C 7) -39.35 -0.002580 0.63 -38.72 |
|
309. D(C 11,C 10,C 9,C 8) 176.96 -0.005235 -0.23 176.74 |
|
310. D(C 11,C 10,C 9,H 54) 59.49 -0.000296 -0.53 58.96 |
|
311. D(C 35,C 10,C 9,H 55) 121.15 -0.003936 -1.30 119.86 |
|
312. D(C 35,C 10,C 9,C 8) -4.01 -0.006958 -1.03 -5.04 |
|
313. D(C 11,C 10,C 9,H 55) -57.88 -0.002213 -0.49 -58.37 |
|
314. D(C 35,C 10,C 9,H 54) -121.48 -0.002019 -1.34 -122.81 |
|
315. D(C 37,C 11,C 10,C 35) -10.21 -0.001383 -0.90 -11.11 |
|
316. D(C 37,C 11,C 10,C 9) 168.80 -0.003218 -1.74 167.05 |
|
317. D(C 12,C 11,C 10,C 35) -171.57 0.002152 -0.51 -172.08 |
|
318. D(C 12,C 11,C 10,C 9) 7.44 0.000317 -1.35 6.09 |
|
319. D(H 57,C 12,C 11,C 37) 143.07 0.000102 0.23 143.30 |
|
320. D(H 57,C 12,C 11,C 10) -55.92 -0.004270 -0.17 -56.09 |
|
321. D(H 56,C 12,C 11,C 37) -100.91 0.001560 0.24 -100.67 |
|
322. D(H 56,C 12,C 11,C 10) 60.10 -0.002813 -0.17 59.93 |
|
323. D(C 13,C 12,C 11,C 37) 20.34 0.000719 0.33 20.67 |
|
324. D(C 13,C 12,C 11,C 10) -178.65 -0.003654 -0.07 -178.73 |
|
325. D(H 59,C 13,C 12,H 56) -28.63 -0.000646 -1.06 -29.70 |
|
326. D(H 58,C 13,C 12,H 57) -28.35 -0.000795 -1.10 -29.45 |
|
327. D(H 58,C 13,C 12,H 56) -144.80 -0.000758 -1.10 -145.90 |
|
328. D(H 58,C 13,C 12,C 11) 95.58 0.000156 -1.20 94.38 |
|
329. D(H 59,C 13,C 12,C 11) -148.25 0.000267 -1.16 -149.41 |
|
330. D(C 14,C 13,C 12,H 57) -148.62 -0.000344 -1.01 -149.62 |
|
331. D(C 14,C 13,C 12,H 56) 94.93 -0.000307 -1.01 93.93 |
|
332. D(H 59,C 13,C 12,H 57) 87.82 -0.000683 -1.06 86.75 |
|
333. D(C 14,C 13,C 12,C 11) -24.68 0.000607 -1.11 -25.79 |
|
334. D(C 38,C 14,C 13,H 58) -105.02 -0.001716 1.37 -103.65 |
|
335. D(C 38,C 14,C 13,H 59) 140.13 -0.001704 1.30 141.43 |
|
336. D(C 15,C 14,C 13,H 58) 71.86 -0.001251 1.28 73.13 |
|
337. D(C 15,C 14,C 13,H 59) -43.00 -0.001238 1.21 -41.79 |
|
338. D(C 38,C 14,C 13,C 12) 17.09 -0.001737 1.26 18.35 |
|
339. D(C 15,C 14,C 13,C 12) -166.03 -0.001271 1.17 -164.86 |
|
340. D(H 60,C 15,C 14,C 38) 179.57 0.000153 0.09 179.67 |
|
341. D(H 60,C 15,C 14,C 13) 2.63 -0.000251 0.19 2.82 |
|
342. D(C 16,C 15,C 14,C 38) -1.29 0.000025 0.07 -1.22 |
|
343. D(C 16,C 15,C 14,C 13) -178.23 -0.000379 0.16 -178.07 |
|
344. D(H 61,C 16,C 15,C 14) -179.00 -0.000208 0.05 -178.95 |
|
345. D(C 17,C 16,C 15,H 60) -177.91 -0.000054 0.09 -177.81 |
|
346. D(C 17,C 16,C 15,C 14) 2.96 0.000076 0.12 3.08 |
|
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000338 0.02 0.16 |
|
348. D(C 39,C 17,C 16,H 61) -178.97 0.000076 -0.08 -179.05 |
|
349. D(C 39,C 17,C 16,C 15) -0.91 -0.000191 -0.15 -1.06 |
|
350. D(C 18,C 17,C 16,H 61) 2.28 0.000009 0.11 2.39 |
|
351. D(C 18,C 17,C 16,C 15) -179.66 -0.000259 0.04 -179.62 |
|
352. D(H 63,C 18,C 17,C 39) 137.97 -0.000515 1.72 139.69 |
|
353. D(H 62,C 18,C 17,C 39) -107.80 -0.000712 1.81 -105.99 |
|
354. D(H 62,C 18,C 17,C 16) 70.89 -0.000655 1.61 72.51 |
|
355. D(H 63,C 18,C 17,C 16) -43.33 -0.000458 1.52 -41.81 |
|
356. D(C 19,C 18,C 17,C 39) 15.84 -0.000094 1.84 17.67 |
|
357. D(C 19,C 18,C 17,C 16) -165.47 -0.000037 1.64 -163.83 |
|
358. D(H 65,C 19,C 18,H 63) 100.41 0.000458 -3.25 97.16 |
|
359. D(H 65,C 19,C 18,C 17) -138.17 0.000065 -3.31 -141.49 |
|
360. D(H 64,C 19,C 18,H 63) -15.70 0.000546 -3.28 -18.98 |
|
361. D(H 64,C 19,C 18,H 62) -131.97 0.000475 -3.32 -135.29 |
|
362. D(H 64,C 19,C 18,C 17) 105.71 0.000153 -3.34 102.37 |
|
363. D(C 20,C 19,C 18,H 63) -136.73 0.001050 -3.13 -139.86 |
|
364. D(H 65,C 19,C 18,H 62) -15.85 0.000387 -3.30 -19.15 |
|
365. D(C 20,C 19,C 18,H 62) 107.00 0.000979 -3.17 103.83 |
|
366. D(C 20,C 19,C 18,C 17) -15.32 0.000657 -3.19 -18.51 |
|
367. D(C 40,C 20,C 19,H 65) 131.76 0.000291 2.98 134.73 |
|
368. D(C 40,C 20,C 19,H 64) -114.13 -0.000010 3.05 -111.07 |
|
369. D(C 40,C 20,C 19,C 18) 8.04 -0.000409 2.92 10.96 |
|
370. D(C 21,C 20,C 19,H 65) -49.97 0.000140 2.49 -47.48 |
|
371. D(C 21,C 20,C 19,H 64) 64.15 -0.000161 2.56 66.71 |
|
372. D(C 21,C 20,C 19,C 18) -173.68 -0.000559 2.43 -171.25 |
|
373. D(C 22,C 21,C 20,C 19) 178.22 -0.000827 0.67 178.89 |
|
374. D(H 66,C 21,C 20,C 40) 177.60 -0.000682 0.04 177.64 |
|
375. D(H 66,C 21,C 20,C 19) -0.74 -0.000553 0.52 -0.22 |
|
376. D(C 22,C 21,C 20,C 40) -3.45 -0.000956 0.19 -3.25 |
|
377. D(C 42,C 22,C 21,H 66) -176.65 0.000505 0.38 -176.27 |
|
378. D(C 42,C 22,C 21,C 20) 4.38 0.000778 0.23 4.61 |
|
379. D(C 23,C 22,C 21,H 66) 6.54 0.001080 0.32 6.86 |
|
380. D(C 23,C 22,C 21,C 20) -172.44 0.001353 0.17 -172.27 |
|
381. D(H 67,C 23,C 22,C 42) 179.59 0.000424 0.27 179.86 |
|
382. D(H 67,C 23,C 22,C 21) -3.66 -0.000283 0.33 -3.32 |
|
383. D(C 24,C 23,C 22,C 42) -4.69 -0.000899 0.12 -4.58 |
|
384. D(C 24,C 23,C 22,C 21) 172.06 -0.001606 0.18 172.24 |
|
385. D(C 29,C 24,C 23,H 67) -177.05 -0.000259 -0.02 -177.07 |
|
386. D(C 29,C 24,C 23,C 22) 7.25 0.001086 0.12 7.37 |
|
387. D(C 25,C 24,C 23,H 67) 7.81 0.000973 -0.09 7.72 |
|
388. D(C 25,C 24,C 23,C 22) -167.89 0.002318 0.05 -167.84 |
|
389. D(H 68,C 25,C 24,C 29) 174.73 -0.000788 0.06 174.79 |
|
390. D(H 68,C 25,C 24,C 23) -10.13 -0.002088 0.13 -10.00 |
|
391. D(C 26,C 25,C 24,C 29) -8.34 -0.001938 0.20 -8.14 |
|
392. D(C 26,C 25,C 24,C 23) 166.80 -0.003238 0.28 167.08 |
|
393. D(H 69,C 26,C 25,H 68) 3.87 0.000646 0.09 3.96 |
|
394. D(H 69,C 26,C 25,C 24) -172.98 0.001820 -0.05 -173.04 |
|
395. D(C 27,C 26,C 25,H 68) -176.89 -0.000034 0.17 -176.72 |
|
396. D(C 27,C 26,C 25,C 24) 6.25 0.001139 0.02 6.27 |
|
397. D(C 28,C 27,C 26,H 69) -177.60 -0.000124 -0.14 -177.74 |
|
398. D(C 28,C 27,C 26,C 25) 3.16 0.000566 -0.22 2.94 |
|
399. D(C 0,C 27,C 26,H 69) 4.18 0.001021 -0.61 3.58 |
|
400. D(C 0,C 27,C 26,C 25) -175.06 0.001711 -0.69 -175.74 |
|
401. D(C 28,C 27,C 0,H 43) 164.75 0.000525 -0.03 164.72 |
|
402. D(C 28,C 27,C 0,C 1) -18.61 -0.002027 0.19 -18.41 |
|
403. D(C 26,C 27,C 0,H 43) -17.02 -0.000559 0.44 -16.58 |
|
404. D(C 26,C 27,C 0,C 1) 159.62 -0.003111 0.66 160.28 |
|
405. D(C 33,C 28,C 27,C 26) 175.30 0.000883 -0.20 175.10 |
|
406. D(C 33,C 28,C 27,C 0) -6.43 -0.000084 0.25 -6.17 |
|
407. D(C 29,C 28,C 27,C 26) -10.60 -0.002283 0.19 -10.41 |
|
408. D(C 29,C 28,C 27,C 0) 167.67 -0.003249 0.64 168.31 |
|
409. D(C 30,C 29,C 28,C 33) 10.64 0.000804 0.41 11.05 |
|
410. D(C 30,C 29,C 28,C 27) -163.19 0.003788 -0.01 -163.20 |
|
411. D(C 24,C 29,C 28,C 33) -177.80 -0.001391 0.46 -177.34 |
|
412. D(C 24,C 29,C 28,C 27) 8.36 0.001594 0.04 8.40 |
|
413. D(C 30,C 29,C 24,C 25) 172.61 -0.002060 -0.17 172.44 |
|
414. D(C 30,C 29,C 24,C 23) -2.59 -0.000698 -0.26 -2.84 |
|
415. D(C 28,C 29,C 24,C 25) 1.01 0.000487 -0.22 0.79 |
|
416. D(C 28,C 29,C 24,C 23) -174.19 0.001849 -0.31 -174.50 |
|
417. D(C 42,C 30,C 29,C 28) 166.81 -0.002689 0.20 167.01 |
|
418. D(C 42,C 30,C 29,C 24) -4.58 -0.000159 0.15 -4.43 |
|
419. D(C 31,C 30,C 29,C 28) -3.82 -0.002019 0.39 -3.43 |
|
420. D(C 31,C 30,C 29,C 24) -175.21 0.000512 0.34 -174.88 |
|
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000597 -0.03 -3.63 |
|
422. D(C 34,C 31,C 30,C 29) 166.92 -0.001370 -0.21 166.71 |
|
423. D(C 32,C 31,C 30,C 42) -173.31 0.000473 -0.08 -173.38 |
|
424. D(C 32,C 31,C 30,C 29) -2.78 -0.000299 -0.26 -3.04 |
|
425. D(C 33,C 32,C 31,C 34) -166.80 0.004983 -0.71 -167.51 |
|
426. D(C 33,C 32,C 31,C 30) 2.53 0.003331 -0.67 1.87 |
|
427. D(C 5,C 32,C 31,C 34) -15.36 -0.001898 0.12 -15.24 |
|
428. D(C 5,C 32,C 31,C 30) 153.98 -0.003550 0.17 154.14 |
|
429. D(C 33,C 32,C 5,C 6) -165.73 -0.000045 0.08 -165.65 |
|
430. D(C 33,C 32,C 5,C 4) 30.73 0.003701 -1.53 29.20 |
|
431. D(C 31,C 32,C 5,C 6) 41.41 0.005419 -0.60 40.81 |
|
432. D(C 31,C 32,C 5,C 4) -122.13 0.009165 -2.21 -124.34 |
|
433. D(H 70,C 33,C 32,C 5) 93.97 0.006281 0.60 94.57 |
|
434. D(C 28,C 33,C 32,C 31) 3.61 -0.003890 1.34 4.95 |
|
435. D(C 28,C 33,C 32,C 5) -146.16 0.008102 0.52 -145.63 |
|
436. D(C 2,C 33,C 32,C 5) -28.66 0.003298 0.54 -28.12 |
|
437. D(H 70,C 33,C 28,C 29) 110.24 0.001794 -1.24 109.00 |
|
438. D(H 70,C 33,C 28,C 27) -75.72 -0.001121 -0.85 -76.57 |
|
439. D(C 32,C 33,C 28,C 29) -10.14 0.001749 -1.20 -11.34 |
|
440. D(C 32,C 33,C 28,C 27) 163.89 -0.001165 -0.80 163.09 |
|
441. D(C 2,C 33,C 28,C 29) -129.00 0.007163 -0.98 -129.98 |
|
442. D(C 2,C 33,C 28,C 27) 45.04 0.004248 -0.59 44.45 |
|
443. D(H 70,C 33,C 2,H 45) 173.05 0.000030 0.62 173.67 |
|
444. D(H 70,C 33,C 2,C 3) -72.39 -0.004599 0.49 -71.90 |
|
445. D(H 70,C 33,C 2,C 1) 57.65 -0.000527 0.58 58.23 |
|
446. D(C 32,C 33,C 2,H 45) -66.46 -0.000506 0.55 -65.91 |
|
447. D(C 32,C 33,C 2,C 3) 48.10 -0.005135 0.41 48.51 |
|
448. D(C 2,C 33,C 32,C 31) 121.10 -0.008694 1.36 122.46 |
|
449. D(C 32,C 33,C 2,C 1) 178.13 -0.001063 0.51 178.64 |
|
450. D(C 28,C 33,C 2,H 45) 55.17 -0.003729 0.52 55.70 |
|
451. D(C 28,C 33,C 2,C 3) 169.74 -0.008358 0.39 170.12 |
|
452. D(H 70,C 33,C 32,C 31) -116.26 -0.005711 1.42 -114.84 |
|
453. D(C 28,C 33,C 2,C 1) -60.23 -0.004287 0.48 -59.75 |
|
454. D(C 36,C 34,C 31,C 32) 178.46 -0.001350 0.09 178.55 |
|
455. D(C 36,C 34,C 31,C 30) 8.95 0.000968 0.03 8.98 |
|
456. D(C 35,C 34,C 31,C 32) -3.11 0.000323 0.54 -2.57 |
|
457. D(C 35,C 34,C 31,C 30) -172.62 0.002641 0.48 -172.13 |
|
458. D(C 10,C 35,C 34,C 31) -168.67 0.000356 -0.87 -169.54 |
|
459. D(C 6,C 35,C 34,C 36) 173.15 0.000327 0.04 173.20 |
|
460. D(C 6,C 35,C 34,C 31) -5.34 -0.001287 -0.39 -5.73 |
|
461. D(C 34,C 35,C 10,C 11) -3.10 -0.002161 1.06 -2.04 |
|
462. D(C 34,C 35,C 10,C 9) 177.80 -0.000706 1.83 179.63 |
|
463. D(C 6,C 35,C 10,C 11) -164.26 0.005189 0.48 -163.77 |
|
464. D(C 6,C 35,C 10,C 9) 16.65 0.006645 1.25 17.90 |
|
465. D(C 34,C 35,C 6,C 7) -146.22 0.005721 -1.54 -147.76 |
|
466. D(C 34,C 35,C 6,C 5) 33.19 0.006304 -0.21 32.98 |
|
467. D(C 10,C 35,C 6,C 7) 16.87 0.003147 -1.03 15.85 |
|
468. D(C 10,C 35,C 34,C 36) 9.82 0.001970 -0.44 9.39 |
|
469. D(C 10,C 35,C 6,C 5) -163.71 0.003729 0.30 -163.42 |
|
470. D(C 41,C 36,C 34,C 35) 171.42 -0.002321 -0.44 170.98 |
|
471. D(C 41,C 36,C 34,C 31) -10.08 -0.000552 -0.01 -10.09 |
|
472. D(C 37,C 36,C 34,C 35) -3.36 0.000576 -0.30 -3.66 |
|
473. D(C 37,C 36,C 34,C 31) 175.14 0.002345 0.14 175.27 |
|
474. D(C 38,C 37,C 36,C 34) 173.80 -0.002739 -0.19 173.61 |
|
475. D(C 11,C 37,C 36,C 41) 175.63 -0.000986 0.57 176.19 |
|
476. D(C 11,C 37,C 36,C 34) -9.64 -0.003842 0.42 -9.22 |
|
477. D(C 38,C 37,C 11,C 12) -6.34 -0.001146 0.40 -5.93 |
|
478. D(C 38,C 37,C 11,C 10) -167.01 0.001418 0.82 -166.18 |
|
479. D(C 36,C 37,C 11,C 12) 177.19 0.000087 -0.22 176.97 |
|
480. D(C 38,C 37,C 36,C 41) -0.93 0.000117 -0.04 -0.97 |
|
481. D(C 36,C 37,C 11,C 10) 16.52 0.002652 0.20 16.72 |
|
482. D(C 39,C 38,C 37,C 36) -3.89 -0.000076 0.04 -3.85 |
|
483. D(C 39,C 38,C 37,C 11) 179.59 0.001170 -0.57 179.02 |
|
484. D(C 14,C 38,C 37,C 36) 173.61 -0.000803 0.31 173.91 |
|
485. D(C 14,C 38,C 37,C 11) -2.91 0.000443 -0.31 -3.22 |
|
486. D(C 39,C 38,C 14,C 15) -2.36 -0.000222 -0.22 -2.58 |
|
487. D(C 39,C 38,C 14,C 13) 174.46 0.000209 -0.31 174.15 |
|
488. D(C 37,C 38,C 14,C 15) -179.88 0.000506 -0.48 -180.36 |
|
489. D(C 37,C 38,C 14,C 13) -3.06 0.000938 -0.57 -3.63 |
|
490. D(C 40,C 39,C 38,C 14) -172.37 0.000634 -0.12 -172.49 |
|
491. D(C 17,C 39,C 38,C 37) -178.11 -0.000577 0.45 -177.66 |
|
492. D(C 17,C 39,C 38,C 14) 4.36 0.000172 0.19 4.55 |
|
493. D(C 40,C 39,C 17,C 18) -7.34 -0.000376 0.10 -7.24 |
|
494. D(C 40,C 39,C 17,C 16) 173.99 -0.000399 0.30 174.30 |
|
495. D(C 38,C 39,C 17,C 18) 175.92 0.000015 -0.20 175.72 |
|
496. D(C 40,C 39,C 38,C 37) 5.15 -0.000115 0.14 5.29 |
|
497. D(C 38,C 39,C 17,C 16) -2.74 -0.000007 -0.00 -2.75 |
|
498. D(C 41,C 40,C 20,C 21) -0.68 -0.000023 -0.46 -1.14 |
|
499. D(C 41,C 40,C 20,C 19) 177.55 -0.000278 -0.96 176.59 |
|
500. D(C 39,C 40,C 20,C 21) -177.52 0.000071 -0.51 -178.04 |
|
501. D(C 39,C 40,C 20,C 19) 0.71 -0.000184 -1.01 -0.31 |
|
502. D(C 41,C 40,C 39,C 38) -1.55 0.000258 -0.34 -1.88 |
|
503. D(C 41,C 40,C 39,C 17) -178.27 0.000675 -0.65 -178.92 |
|
504. D(C 20,C 40,C 39,C 38) 175.29 0.000100 -0.28 175.01 |
|
505. D(C 20,C 40,C 39,C 17) -1.44 0.000517 -0.59 -2.03 |
|
506. D(C 42,C 41,C 40,C 39) -179.38 0.000645 0.37 -179.01 |
|
507. D(C 42,C 41,C 40,C 20) 3.78 0.000881 0.31 4.09 |
|
508. D(C 36,C 41,C 40,C 39) -3.31 -0.000391 0.34 -2.97 |
|
509. D(C 36,C 41,C 40,C 20) 179.84 -0.000155 0.29 180.13 |
|
510. D(C 42,C 41,C 36,C 37) -179.33 -0.001297 -0.18 -179.51 |
|
511. D(C 42,C 41,C 36,C 34) 5.90 0.001286 -0.03 5.86 |
|
512. D(C 40,C 41,C 36,C 37) 4.54 -0.000066 -0.16 4.39 |
|
513. D(C 40,C 41,C 36,C 34) -170.23 0.002518 -0.01 -170.24 |
|
514. D(C 30,C 42,C 41,C 36) -0.71 -0.000632 0.03 -0.68 |
|
515. D(C 22,C 42,C 41,C 40) -2.78 -0.001022 0.10 -2.68 |
|
516. D(C 22,C 42,C 41,C 36) -178.90 0.000105 0.13 -178.78 |
|
517. D(C 41,C 42,C 30,C 31) -0.30 0.000835 -0.01 -0.31 |
|
518. D(C 41,C 42,C 30,C 29) -171.07 0.000847 0.18 -170.88 |
|
519. D(C 22,C 42,C 30,C 31) 177.88 0.000137 -0.10 177.78 |
|
520. D(C 22,C 42,C 30,C 29) 7.11 0.000150 0.09 7.20 |
|
521. D(C 41,C 42,C 22,C 23) 175.59 -0.000651 -0.31 175.28 |
|
522. D(C 41,C 42,C 22,C 21) -1.20 0.000226 -0.37 -1.57 |
|
523. D(C 30,C 42,C 22,C 23) -2.65 -0.000028 -0.22 -2.87 |
|
524. D(C 30,C 42,C 41,C 40) 175.41 -0.001759 0.01 175.42 |
|
525. D(C 30,C 42,C 22,C 21) -179.44 0.000850 -0.29 -179.72 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 36 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.922825 -2.258381 4.565209 |
|
C 5.851008 -1.535033 3.452923 |
|
C 7.114899 -0.999488 2.855838 |
|
C 6.966885 -0.386670 1.472349 |
|
C 8.212002 0.435798 1.162381 |
|
C 9.341272 -0.570196 1.301172 |
|
C 10.534758 -0.343401 0.534142 |
|
C 10.580985 -0.418620 -0.951363 |
|
C 11.133075 0.971329 -1.285608 |
|
C 12.577280 1.162930 -0.789246 |
|
C 12.828189 0.536028 0.547928 |
|
C 14.073989 0.503025 1.207638 |
|
C 15.208359 1.270667 0.577275 |
|
C 16.548282 1.186441 1.304137 |
|
C 16.458707 0.904025 2.772589 |
|
C 17.584862 1.127066 3.549657 |
|
C 17.571580 0.846911 4.899536 |
|
C 16.455708 0.278638 5.492814 |
|
C 16.519783 0.013540 6.969202 |
|
C 15.459563 -0.943407 7.511118 |
|
C 14.260400 -1.149134 6.628934 |
|
C 13.212928 -1.847617 7.154326 |
|
C 12.029836 -2.081228 6.428228 |
|
C 10.931030 -2.655199 7.054224 |
|
C 9.710534 -2.744320 6.398036 |
|
C 8.535292 -3.086721 7.102522 |
|
C 7.314251 -2.920549 6.527056 |
|
C 7.207974 -2.531275 5.180375 |
|
C 8.365495 -2.375022 4.416145 |
|
C 9.624249 -2.387788 5.018976 |
|
C 10.772447 -1.883764 4.331132 |
|
C 10.679145 -1.424755 2.995189 |
|
C 9.457731 -1.522029 2.309320 |
|
C 8.195111 -2.066558 2.947376 |
|
C 11.803905 -0.654358 2.451785 |
|
C 11.724862 -0.017905 1.183314 |
|
C 13.005236 -0.535123 3.149342 |
|
C 14.119686 0.137023 2.550642 |
|
C 15.308163 0.367841 3.352976 |
|
C 15.325061 0.007888 4.717064 |
|
C 14.201462 -0.696452 5.295243 |
|
C 13.077771 -0.986937 4.508956 |
|
C 11.959002 -1.659400 5.069126 |
|
H 5.035630 -2.616580 5.067986 |
|
H 4.917008 -1.328231 2.954194 |
|
H 7.527814 -0.210256 3.512845 |
|
H 6.041341 0.191432 1.458039 |
|
H 6.902776 -1.155675 0.695682 |
|
H 8.274490 1.363842 1.732931 |
|
H 8.266589 0.642259 0.088170 |
|
H 9.571430 -0.522555 -1.349871 |
|
H 11.211525 -1.207159 -1.373446 |
|
H 11.110015 1.152352 -2.361939 |
|
H 10.479790 1.711360 -0.812922 |
|
H 13.238999 0.656030 -1.504539 |
|
H 12.831210 2.222042 -0.812627 |
|
H 14.885016 2.316890 0.537211 |
|
H 15.362878 0.937212 -0.449639 |
|
H 17.158323 0.384487 0.869274 |
|
H 17.095846 2.117066 1.139564 |
|
H 18.472122 1.537483 3.089442 |
|
H 18.448305 1.039611 5.501634 |
|
H 16.458056 0.977966 7.483959 |
|
H 17.511204 -0.391213 7.192427 |
|
H 15.911069 -1.927464 7.676323 |
|
H 15.113003 -0.598840 8.488919 |
|
H 13.275498 -2.227113 8.164677 |
|
H 11.011173 -2.968777 8.084430 |
|
H 8.626998 -3.436187 8.120579 |
|
H 6.413750 -3.076122 7.104933 |
|
H 7.911252 -3.001191 2.435187 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.192518 -4.267721 8.626996 |
|
1 C 6.0000 0 12.011 11.056802 -2.900792 6.525079 |
|
2 C 6.0000 0 12.011 13.445210 -1.888758 5.396752 |
|
3 C 6.0000 0 12.011 13.165504 -0.730701 2.782337 |
|
4 C 6.0000 0 12.011 15.518434 0.823540 2.196582 |
|
5 C 6.0000 0 12.011 17.652446 -1.077514 2.458858 |
|
6 C 6.0000 0 12.011 19.907808 -0.648934 1.009382 |
|
7 C 6.0000 0 12.011 19.995164 -0.791077 -1.797816 |
|
8 C 6.0000 0 12.011 21.038463 1.835546 -2.429447 |
|
9 C 6.0000 0 12.011 23.767614 2.197619 -1.491459 |
|
10 C 6.0000 0 12.011 24.241764 1.012945 1.035435 |
|
11 C 6.0000 0 12.011 26.595984 0.950580 2.282105 |
|
12 C 6.0000 0 12.011 28.739633 2.401214 1.090892 |
|
13 C 6.0000 0 12.011 31.271721 2.242048 2.464461 |
|
14 C 6.0000 0 12.011 31.102448 1.708359 5.239433 |
|
15 C 6.0000 0 12.011 33.230574 2.129847 6.707880 |
|
16 C 6.0000 0 12.011 33.205474 1.600430 9.258781 |
|
17 C 6.0000 0 12.011 31.096781 0.526550 10.379915 |
|
18 C 6.0000 0 12.011 31.217865 0.025587 13.169883 |
|
19 C 6.0000 0 12.011 29.214341 -1.782781 14.193957 |
|
20 C 6.0000 0 12.011 26.948251 -2.171549 12.526869 |
|
21 C 6.0000 0 12.011 24.968815 -3.491490 13.519717 |
|
22 C 6.0000 0 12.011 22.733095 -3.932950 12.147590 |
|
23 C 6.0000 0 12.011 20.656653 -5.017599 13.330552 |
|
24 C 6.0000 0 12.011 18.350249 -5.186014 12.090536 |
|
25 C 6.0000 0 12.011 16.129365 -5.833057 13.421821 |
|
26 C 6.0000 0 12.011 13.821932 -5.519037 12.334348 |
|
27 C 6.0000 0 12.011 13.621096 -4.783416 9.789490 |
|
28 C 6.0000 0 12.011 15.808495 -4.488141 8.345304 |
|
29 C 6.0000 0 12.011 18.187195 -4.512265 9.484490 |
|
30 C 6.0000 0 12.011 20.356974 -3.559797 8.184654 |
|
31 C 6.0000 0 12.011 20.180659 -2.692396 5.660088 |
|
32 C 6.0000 0 12.011 17.872521 -2.876219 4.363982 |
|
33 C 6.0000 0 12.011 15.486515 -3.905229 5.569733 |
|
34 C 6.0000 0 12.011 22.306148 -1.236558 4.633202 |
|
35 C 6.0000 0 12.011 22.156779 -0.033836 2.236140 |
|
36 C 6.0000 0 12.011 24.576335 -1.011236 5.951393 |
|
37 C 6.0000 0 12.011 26.682340 0.258936 4.820015 |
|
38 C 6.0000 0 12.011 28.928236 0.695120 6.336206 |
|
39 C 6.0000 0 12.011 28.960168 0.014906 8.913959 |
|
40 C 6.0000 0 12.011 26.836874 -1.316104 10.006560 |
|
41 C 6.0000 0 12.011 24.713405 -1.865041 8.520693 |
|
42 C 6.0000 0 12.011 22.599239 -3.135811 9.579260 |
|
43 H 1.0000 0 1.008 9.515961 -4.944620 9.577106 |
|
44 H 1.0000 0 1.008 9.291799 -2.509993 5.582617 |
|
45 H 1.0000 0 1.008 14.225508 -0.397325 6.638314 |
|
46 H 1.0000 0 1.008 11.416481 0.361754 2.755294 |
|
47 H 1.0000 0 1.008 13.044356 -2.183909 1.314648 |
|
48 H 1.0000 0 1.008 15.636520 2.577287 3.274765 |
|
49 H 1.0000 0 1.008 15.621589 1.213694 0.166618 |
|
50 H 1.0000 0 1.008 18.087381 -0.987487 -2.550886 |
|
51 H 1.0000 0 1.008 21.186712 -2.281200 -2.595437 |
|
52 H 1.0000 0 1.008 20.994885 2.177630 -4.463418 |
|
53 H 1.0000 0 1.008 19.803932 3.234002 -1.536199 |
|
54 H 1.0000 0 1.008 25.018083 1.239716 -2.843167 |
|
55 H 1.0000 0 1.008 24.247473 4.199050 -1.535643 |
|
56 H 1.0000 0 1.008 28.128604 4.378287 1.015181 |
|
57 H 1.0000 0 1.008 29.031632 1.771074 -0.849694 |
|
58 H 1.0000 0 1.008 32.424531 0.726575 1.642690 |
|
59 H 1.0000 0 1.008 32.306468 4.000674 2.153463 |
|
60 H 1.0000 0 1.008 34.907252 2.905423 5.838199 |
|
61 H 1.0000 0 1.008 34.862243 1.964580 10.396581 |
|
62 H 1.0000 0 1.008 31.101219 1.848088 14.142633 |
|
63 H 1.0000 0 1.008 33.091381 -0.739286 13.591717 |
|
64 H 1.0000 0 1.008 30.067562 -3.642378 14.506147 |
|
65 H 1.0000 0 1.008 28.559438 -1.131644 16.041733 |
|
66 H 1.0000 0 1.008 25.087056 -4.208634 15.429004 |
|
67 H 1.0000 0 1.008 20.808101 -5.610175 15.277358 |
|
68 H 1.0000 0 1.008 16.302663 -6.493452 15.345670 |
|
69 H 1.0000 0 1.008 12.120232 -5.813028 13.426377 |
|
70 H 1.0000 0 1.008 14.950099 -5.671428 4.601837 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:39.249 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.70725982776476 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.3894331 -0.108389E+03 0.920E-02 0.96 0.0 T |
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2 -108.3894116 0.215645E-04 0.573E-02 0.95 1.0 T |
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3 -108.3888457 0.565881E-03 0.806E-02 0.96 1.0 T |
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4 -108.3894428 -0.597109E-03 0.455E-03 0.96 2.6 T |
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5 -108.3894442 -0.143371E-05 0.184E-03 0.95 6.4 T |
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6 -108.3894445 -0.263827E-06 0.677E-04 0.95 17.5 T |
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7 -108.3894445 -0.174199E-08 0.394E-04 0.95 30.1 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6525077 -17.7556 |
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... ... ... ... |
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94 2.0000 -0.3823832 -10.4052 |
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95 2.0000 -0.3795940 -10.3293 |
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96 2.0000 -0.3743454 -10.1865 |
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97 2.0000 -0.3660697 -9.9613 |
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98 2.0000 -0.3624065 -9.8616 |
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99 2.0000 -0.3439701 -9.3599 |
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100 2.0000 -0.3205180 -8.7217 (HOMO) |
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101 -0.2854351 -7.7671 (LUMO) |
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102 -0.2510446 -6.8313 |
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103 -0.2431426 -6.6162 |
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104 -0.2305425 -6.2734 |
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105 -0.2276670 -6.1951 |
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... ... ... |
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200 0.7573306 20.6080 |
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------------------------------------------------------------- |
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HL-Gap 0.0350829 Eh 0.9547 eV |
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Fermi-level -0.3029766 Eh -8.2444 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.159 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.390%) |
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Dispersion ... 0 min, 0.002 sec ( 0.995%) |
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classical contributions ... 0 min, 0.000 sec ( 0.228%) |
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integral evaluation ... 0 min, 0.020 sec ( 12.772%) |
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iterations ... 0 min, 0.063 sec ( 39.651%) |
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molecular gradient ... 0 min, 0.072 sec ( 45.479%) |
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printout ... 0 min, 0.001 sec ( 0.478%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.470159434734 Eh :: |
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:: gradient norm 0.135262948302 Eh/a0 :: |
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:: HOMO-LUMO gap 0.954653808825 eV :: |
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::.................................................:: |
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:: SCC energy -108.389444490242 Eh :: |
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:: -> isotropic ES 0.005930887448 Eh :: |
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:: -> anisotropic ES 0.012171367319 Eh :: |
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:: -> anisotropic XC 0.047857347673 Eh :: |
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:: -> dispersion -0.113592018134 Eh :: |
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:: repulsion energy 1.919167604858 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
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|
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Property printout bound to 'properties.out' |
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|
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------------------------------------------------- |
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| TOTAL ENERGY -106.470159434734 Eh | |
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| GRADIENT NORM 0.135262948302 Eh/α | |
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| HOMO-LUMO GAP 0.954653808825 eV | |
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------------------------------------------------- |
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|
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:39.437 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.188 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.170 sec |
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* ratio c/w: 0.906 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.160 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.142 sec |
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* ratio c/w: 0.889 speedup |
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|
|
|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.470159434730 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.470159435 Eh |
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Current gradient norm .... 0.135262948 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.016717966 |
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Lowest eigenvalues of augmented Hessian: |
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-1.258178996 -0.022316640 0.000189764 0.008277891 0.009004832 |
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Warning: RFO finds a terribly low value for the scaling factor |
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Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 6.027945031 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0409350181 RMS(Int)= 0.3872055417 |
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Iter 1: RMS(Cart)= 0.0006395436 RMS(Int)= 0.0002656346 |
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Iter 2: RMS(Cart)= 0.0000219570 RMS(Int)= 0.0000114859 |
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Iter 3: RMS(Cart)= 0.0000009455 RMS(Int)= 0.0000004837 |
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Iter 4: RMS(Cart)= 0.0000000394 RMS(Int)= 0.0000000244 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0051862035 0.0000050000 NO |
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RMS gradient 0.0044237226 0.0001000000 NO |
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MAX gradient 0.0314343890 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0706903104 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0053 Max(Angles) 0.45 |
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Max(Dihed) 4.05 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
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The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3287 -0.002771 0.0002 1.3290 |
|
2. B(C 2,C 1) 1.4969 0.000052 -0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5204 -0.003799 0.0004 1.5207 |
|
4. B(C 4,C 3) 1.5241 0.000934 0.0006 1.5247 |
|
5. B(C 5,C 4) 1.5187 0.001969 0.0007 1.5194 |
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6. B(C 6,C 5) 1.4367 0.006116 -0.0053 1.4315 |
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7. B(C 7,C 6) 1.4881 -0.008815 0.0029 1.4910 |
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8. B(C 8,C 7) 1.5325 -0.004121 0.0004 1.5329 |
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9. B(C 9,C 8) 1.5391 0.003185 0.0004 1.5395 |
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10. B(C 10,C 9) 1.4980 -0.005150 -0.0004 1.4976 |
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11. B(C 11,C 10) 1.4101 0.024648 -0.0010 1.4091 |
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12. B(C 12,C 11) 1.5078 0.003186 -0.0001 1.5077 |
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13. B(C 13,C 12) 1.5267 -0.000109 -0.0001 1.5266 |
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14. B(C 14,C 13) 1.4980 -0.001457 -0.0001 1.4979 |
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15. B(C 15,C 14) 1.3863 0.004763 -0.0003 1.3860 |
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16. B(C 16,C 15) 1.3787 -0.006755 0.0006 1.3793 |
|
17. B(C 17,C 16) 1.3857 0.003605 -0.0003 1.3854 |
|
18. B(C 18,C 17) 1.5014 -0.000954 -0.0001 1.5013 |
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19. B(C 19,C 18) 1.5276 -0.001017 -0.0006 1.5270 |
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20. B(C 20,C 19) 1.5029 -0.000786 -0.0000 1.5028 |
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21. B(C 21,C 20) 1.3642 -0.001051 -0.0002 1.3640 |
|
22. B(C 22,C 21) 1.4077 -0.006904 0.0008 1.4085 |
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23. B(C 23,C 22) 1.3888 0.000343 -0.0003 1.3885 |
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24. B(C 24,C 23) 1.3886 -0.005875 0.0004 1.3890 |
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25. B(C 25,C 24) 1.4123 -0.001267 0.0002 1.4126 |
|
26. B(C 26,C 25) 1.3600 -0.002118 0.0001 1.3602 |
|
27. B(C 27,C 26) 1.4058 -0.000780 0.0003 1.4061 |
|
28. B(C 27,C 0) 1.4507 -0.002090 0.0001 1.4508 |
|
29. B(C 28,C 27) 1.3958 0.001457 -0.0005 1.3953 |
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30. B(C 29,C 28) 1.3957 -0.007856 0.0011 1.3968 |
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31. B(C 29,C 24) 1.4270 -0.000099 0.0000 1.4270 |
|
32. B(C 30,C 29) 1.4302 0.004435 -0.0008 1.4295 |
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33. B(C 31,C 30) 1.4157 -0.007055 0.0015 1.4172 |
|
34. B(C 32,C 31) 1.4042 -0.017109 -0.0005 1.4037 |
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35. B(C 32,C 5) 1.3914 -0.007150 0.0000 1.3914 |
|
36. B(C 33,C 32) 1.5159 -0.000970 -0.0000 1.5158 |
|
37. B(C 33,C 28) 1.5105 -0.003449 0.0001 1.5106 |
|
38. B(C 33,C 2) 1.5211 -0.005634 -0.0004 1.5207 |
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39. B(C 34,C 31) 1.4676 0.031434 -0.0011 1.4665 |
|
40. B(C 35,C 34) 1.4214 -0.007290 -0.0001 1.4212 |
|
41. B(C 35,C 10) 1.3885 -0.016527 0.0011 1.3896 |
|
42. B(C 35,C 6) 1.3942 -0.000966 -0.0005 1.3936 |
|
43. B(C 36,C 34) 1.3943 -0.008921 0.0008 1.3951 |
|
44. B(C 37,C 36) 1.4326 0.013266 -0.0010 1.4316 |
|
45. B(C 37,C 11) 1.3927 -0.017151 0.0010 1.3937 |
|
46. B(C 38,C 37) 1.4524 0.010073 -0.0006 1.4518 |
|
47. B(C 38,C 14) 1.3957 -0.005869 0.0003 1.3961 |
|
48. B(C 39,C 38) 1.4109 -0.004711 -0.0001 1.4108 |
|
49. B(C 39,C 17) 1.3977 -0.003896 0.0003 1.3980 |
|
50. B(C 40,C 39) 1.4467 0.009132 -0.0005 1.4462 |
|
51. B(C 40,C 20) 1.4097 -0.004866 0.0006 1.4102 |
|
52. B(C 41,C 40) 1.4019 0.000742 -0.0005 1.4014 |
|
53. B(C 41,C 36) 1.4346 0.005993 -0.0003 1.4343 |
|
54. B(C 42,C 41) 1.4204 0.002403 0.0005 1.4209 |
|
55. B(C 42,C 30) 1.4152 0.002012 -0.0006 1.4147 |
|
56. B(C 42,C 22) 1.4248 0.000331 0.0002 1.4250 |
|
57. B(H 43,C 0) 1.0808 -0.000158 0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0788 -0.000445 0.0000 1.0789 |
|
59. B(H 45,C 2) 1.1068 0.000648 0.0001 1.1069 |
|
60. B(H 46,C 3) 1.0913 -0.001820 0.0001 1.0914 |
|
61. B(H 47,C 3) 1.0948 0.001168 -0.0001 1.0948 |
|
62. B(H 48,C 4) 1.0912 0.005704 -0.0007 1.0905 |
|
63. B(H 49,C 4) 1.0952 -0.001646 -0.0001 1.0952 |
|
64. B(H 50,C 7) 1.0903 -0.001826 0.0001 1.0904 |
|
65. B(H 51,C 7) 1.0943 0.004642 -0.0004 1.0940 |
|
66. B(H 52,C 8) 1.0917 -0.002126 0.0002 1.0919 |
|
67. B(H 53,C 8) 1.0945 0.001183 -0.0002 1.0943 |
|
68. B(H 54,C 9) 1.0984 -0.000284 0.0000 1.0984 |
|
69. B(H 55,C 9) 1.0894 -0.001296 0.0001 1.0895 |
|
70. B(H 56,C 12) 1.0958 -0.000171 0.0000 1.0958 |
|
71. B(H 57,C 12) 1.0907 -0.001354 0.0002 1.0909 |
|
72. B(H 58,C 13) 1.0974 0.000345 0.0000 1.0975 |
|
73. B(H 59,C 13) 1.0922 -0.000380 -0.0000 1.0922 |
|
74. B(H 60,C 15) 1.0805 -0.000290 0.0000 1.0805 |
|
75. B(H 61,C 16) 1.0809 -0.000131 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0949 -0.000231 0.0001 1.0951 |
|
77. B(H 63,C 18) 1.0939 0.000109 -0.0000 1.0938 |
|
78. B(H 64,C 19) 1.0952 -0.000247 0.0003 1.0955 |
|
79. B(H 65,C 19) 1.0931 0.000204 -0.0002 1.0929 |
|
80. B(H 66,C 21) 1.0811 -0.000369 0.0000 1.0811 |
|
81. B(H 67,C 23) 1.0799 -0.000403 0.0000 1.0799 |
|
82. B(H 68,C 25) 1.0803 -0.000102 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0812 -0.000016 -0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1029 0.001632 -0.0001 1.1028 |
|
85. A(C 1,C 0,C 27) 120.35 -0.000271 0.01 120.36 |
|
86. A(C 27,C 0,H 43) 117.88 0.000291 -0.02 117.86 |
|
87. A(C 1,C 0,H 43) 121.70 -0.000141 0.01 121.71 |
|
88. A(C 0,C 1,C 2) 118.88 0.000907 0.01 118.90 |
|
89. A(C 0,C 1,H 44) 122.56 -0.000140 -0.02 122.53 |
|
90. A(C 2,C 1,H 44) 118.56 -0.000746 -0.01 118.55 |
|
91. A(C 33,C 2,H 45) 101.51 0.000981 -0.18 101.33 |
|
92. A(C 3,C 2,C 33) 113.99 -0.000016 0.03 114.03 |
|
93. A(C 1,C 2,H 45) 109.47 0.000971 0.01 109.48 |
|
94. A(C 1,C 2,C 33) 108.94 -0.002461 0.20 109.15 |
|
95. A(C 1,C 2,C 3) 115.15 0.004464 -0.01 115.14 |
|
96. A(C 3,C 2,H 45) 106.80 -0.004365 -0.08 106.72 |
|
97. A(C 2,C 3,C 4) 108.85 0.003530 -0.06 108.79 |
|
98. A(C 4,C 3,H 46) 113.85 -0.003237 0.10 113.95 |
|
99. A(C 2,C 3,H 47) 111.60 -0.000804 0.11 111.71 |
|
100. A(C 4,C 3,H 47) 106.42 0.000307 -0.06 106.36 |
|
101. A(C 2,C 3,H 46) 107.94 -0.000754 -0.09 107.85 |
|
102. A(H 46,C 3,H 47) 108.25 0.000902 0.01 108.26 |
|
103. A(C 3,C 4,H 48) 113.54 0.001068 0.09 113.63 |
|
104. A(C 3,C 4,H 49) 109.99 0.001516 -0.06 109.94 |
|
105. A(C 5,C 4,H 48) 118.23 0.013016 0.17 118.40 |
|
106. A(C 3,C 4,C 5) 103.38 -0.009871 -0.04 103.34 |
|
107. A(H 48,C 4,H 49) 110.47 0.001301 -0.12 110.35 |
|
108. A(C 5,C 4,H 49) 100.22 -0.008594 -0.17 100.05 |
|
109. A(C 4,C 5,C 6) 117.67 -0.007289 -0.19 117.48 |
|
110. A(C 4,C 5,C 32) 125.56 0.001020 0.45 126.01 |
|
111. A(C 6,C 5,C 32) 115.17 0.005701 0.29 115.46 |
|
112. A(C 7,C 6,C 35) 116.75 -0.000944 0.09 116.84 |
|
113. A(C 5,C 6,C 35) 119.83 0.009230 0.13 119.96 |
|
114. A(C 5,C 6,C 7) 123.42 -0.008298 -0.40 123.02 |
|
115. A(C 6,C 7,H 51) 116.06 0.011013 -0.06 116.00 |
|
116. A(C 8,C 7,H 50) 109.90 0.001427 -0.05 109.84 |
|
117. A(C 6,C 7,H 50) 109.93 -0.000605 -0.11 109.83 |
|
118. A(C 6,C 7,C 8) 100.55 -0.014053 0.37 100.92 |
|
119. A(H 50,C 7,H 51) 108.90 -0.002201 -0.08 108.81 |
|
120. A(C 8,C 7,H 51) 111.21 0.003714 -0.07 111.15 |
|
121. A(C 7,C 8,C 9) 112.37 0.006842 -0.04 112.33 |
|
122. A(C 9,C 8,H 52) 108.49 -0.001279 -0.07 108.42 |
|
123. A(C 7,C 8,H 52) 110.97 -0.005073 -0.02 110.95 |
|
124. A(C 9,C 8,H 53) 109.67 -0.001624 0.07 109.74 |
|
125. A(H 52,C 8,H 53) 107.52 0.001254 0.02 107.54 |
|
126. A(C 7,C 8,H 53) 107.70 -0.000318 0.04 107.74 |
|
127. A(C 8,C 9,H 55) 109.44 0.002782 0.06 109.50 |
|
128. A(C 10,C 9,H 55) 112.77 0.001395 -0.13 112.64 |
|
129. A(C 8,C 9,C 10) 113.14 -0.002644 -0.05 113.08 |
|
130. A(C 10,C 9,H 54) 106.69 0.001347 0.13 106.82 |
|
131. A(C 8,C 9,H 54) 107.33 -0.003292 -0.01 107.32 |
|
132. A(H 54,C 9,H 55) 107.11 0.000229 0.00 107.11 |
|
133. A(C 11,C 10,C 35) 118.60 -0.002143 -0.14 118.45 |
|
134. A(C 9,C 10,C 35) 116.25 -0.010446 -0.09 116.17 |
|
135. A(C 9,C 10,C 11) 125.13 0.012540 0.10 125.23 |
|
136. A(C 10,C 11,C 37) 119.10 -0.004819 -0.05 119.04 |
|
137. A(C 12,C 11,C 37) 120.81 -0.000857 -0.05 120.77 |
|
138. A(C 10,C 11,C 12) 117.21 0.004557 -0.10 117.11 |
|
139. A(H 56,C 12,H 57) 107.41 0.001041 -0.01 107.40 |
|
140. A(C 13,C 12,H 57) 107.88 -0.001669 -0.02 107.86 |
|
141. A(C 11,C 12,C 13) 115.67 0.000911 -0.05 115.61 |
|
142. A(C 11,C 12,H 57) 110.15 0.001216 -0.02 110.14 |
|
143. A(C 13,C 12,H 56) 109.21 -0.000621 0.05 109.26 |
|
144. A(C 11,C 12,H 56) 106.22 -0.000813 0.06 106.28 |
|
145. A(C 12,C 13,C 14) 115.13 -0.000632 -0.07 115.05 |
|
146. A(H 58,C 13,H 59) 106.51 -0.000146 0.02 106.53 |
|
147. A(C 12,C 13,H 59) 108.74 0.000041 0.02 108.76 |
|
148. A(C 14,C 13,H 59) 109.77 0.000574 0.08 109.85 |
|
149. A(C 14,C 13,H 58) 106.49 -0.000267 -0.01 106.48 |
|
150. A(C 12,C 13,H 58) 109.85 0.000461 -0.03 109.82 |
|
151. A(C 13,C 14,C 15) 118.07 -0.000436 0.11 118.18 |
|
152. A(C 15,C 14,C 38) 119.89 0.000941 -0.00 119.89 |
|
153. A(C 13,C 14,C 38) 121.96 -0.000483 -0.11 121.85 |
|
154. A(C 14,C 15,C 16) 120.55 -0.001340 0.00 120.55 |
|
155. A(C 16,C 15,H 60) 120.14 0.000774 -0.00 120.14 |
|
156. A(C 14,C 15,H 60) 119.30 0.000564 0.00 119.30 |
|
157. A(C 15,C 16,H 61) 120.09 0.000885 -0.01 120.08 |
|
158. A(C 17,C 16,H 61) 119.20 0.000136 0.01 119.21 |
|
159. A(C 15,C 16,C 17) 120.68 -0.001029 -0.01 120.67 |
|
160. A(C 18,C 17,C 39) 123.10 0.001525 -0.17 122.93 |
|
161. A(C 16,C 17,C 39) 119.55 0.000676 0.00 119.56 |
|
162. A(C 16,C 17,C 18) 117.33 -0.002200 0.16 117.49 |
|
163. A(C 19,C 18,H 62) 110.23 0.000616 0.07 110.31 |
|
164. A(C 19,C 18,H 63) 108.96 -0.000176 -0.04 108.92 |
|
165. A(H 62,C 18,H 63) 106.32 -0.000140 0.03 106.36 |
|
166. A(C 17,C 18,H 63) 107.74 -0.000144 0.10 107.84 |
|
167. A(C 17,C 18,H 62) 107.72 -0.000097 0.07 107.79 |
|
168. A(C 17,C 18,C 19) 115.46 -0.000080 -0.22 115.24 |
|
169. A(C 20,C 19,H 65) 108.38 0.000336 0.17 108.55 |
|
170. A(C 20,C 19,H 64) 107.13 -0.000252 -0.03 107.09 |
|
171. A(C 18,C 19,C 20) 115.55 -0.000358 -0.15 115.40 |
|
172. A(C 18,C 19,H 64) 109.28 0.000069 -0.02 109.26 |
|
173. A(H 64,C 19,H 65) 106.20 -0.000361 0.03 106.23 |
|
174. A(C 18,C 19,H 65) 109.87 0.000538 0.02 109.89 |
|
175. A(C 19,C 20,C 21) 117.17 -0.004289 0.13 117.30 |
|
176. A(C 21,C 20,C 40) 119.78 0.001766 -0.01 119.77 |
|
177. A(C 19,C 20,C 40) 123.01 0.002517 -0.13 122.88 |
|
178. A(C 20,C 21,C 22) 122.12 -0.000032 -0.02 122.10 |
|
179. A(C 22,C 21,H 66) 118.19 0.000177 0.00 118.20 |
|
180. A(C 20,C 21,H 66) 119.68 -0.000148 0.02 119.70 |
|
181. A(C 21,C 22,C 23) 120.07 -0.004623 0.02 120.09 |
|
182. A(C 23,C 22,C 42) 120.86 0.003999 -0.04 120.83 |
|
183. A(C 21,C 22,C 42) 118.99 0.000589 0.02 119.01 |
|
184. A(C 22,C 23,C 24) 120.59 -0.001130 -0.01 120.58 |
|
185. A(C 24,C 23,H 67) 119.83 0.000714 -0.02 119.81 |
|
186. A(C 22,C 23,H 67) 119.43 0.000321 -0.01 119.42 |
|
187. A(C 23,C 24,C 29) 119.59 -0.000038 -0.00 119.59 |
|
188. A(C 23,C 24,C 25) 120.75 -0.001398 0.01 120.75 |
|
189. A(C 25,C 24,C 29) 119.49 0.001342 -0.00 119.49 |
|
190. A(C 24,C 25,C 26) 120.42 -0.001032 0.00 120.42 |
|
191. A(C 26,C 25,H 68) 120.96 0.000402 0.00 120.97 |
|
192. A(C 24,C 25,H 68) 118.55 0.000579 -0.00 118.54 |
|
193. A(C 25,C 26,C 27) 120.47 -0.000412 0.01 120.48 |
|
194. A(C 27,C 26,H 69) 119.27 0.001179 -0.02 119.24 |
|
195. A(C 25,C 26,H 69) 120.27 -0.000773 0.01 120.27 |
|
196. A(C 26,C 27,C 28) 119.52 -0.000636 0.02 119.54 |
|
197. A(C 0,C 27,C 28) 118.78 -0.003651 0.06 118.83 |
|
198. A(C 0,C 27,C 26) 121.69 0.004267 -0.07 121.61 |
|
199. A(C 29,C 28,C 33) 121.57 -0.003306 -0.09 121.48 |
|
200. A(C 27,C 28,C 33) 117.50 0.001869 0.14 117.64 |
|
201. A(C 27,C 28,C 29) 120.69 0.001183 -0.01 120.68 |
|
202. A(C 28,C 29,C 30) 120.87 -0.001789 0.01 120.88 |
|
203. A(C 24,C 29,C 30) 120.28 0.002383 -0.00 120.28 |
|
204. A(C 24,C 29,C 28) 118.31 -0.000906 0.00 118.31 |
|
205. A(C 31,C 30,C 42) 119.73 -0.001894 -0.01 119.73 |
|
206. A(C 29,C 30,C 42) 118.57 -0.002849 0.01 118.57 |
|
207. A(C 29,C 30,C 31) 121.01 0.004667 -0.02 120.99 |
|
208. A(C 32,C 31,C 34) 121.48 0.004957 -0.07 121.41 |
|
209. A(C 30,C 31,C 34) 117.98 0.000633 -0.00 117.97 |
|
210. A(C 30,C 31,C 32) 119.72 -0.005860 0.03 119.75 |
|
211. A(C 31,C 32,C 33) 122.94 0.006435 -0.04 122.90 |
|
212. A(C 5,C 32,C 33) 118.75 0.004146 0.24 119.00 |
|
213. A(C 5,C 32,C 31) 112.29 -0.013987 0.03 112.32 |
|
214. A(C 28,C 33,C 32) 112.87 -0.000139 0.01 112.88 |
|
215. A(C 2,C 33,C 32) 108.31 -0.003352 -0.25 108.06 |
|
216. A(C 2,C 33,C 28) 106.37 -0.001946 0.12 106.49 |
|
217. A(C 32,C 33,H 70) 108.86 -0.000982 -0.05 108.82 |
|
218. A(C 28,C 33,H 70) 107.91 0.001989 -0.07 107.84 |
|
219. A(C 2,C 33,H 70) 112.57 0.004578 0.25 112.81 |
|
220. A(C 35,C 34,C 36) 117.14 -0.003960 -0.02 117.12 |
|
221. A(C 31,C 34,C 36) 121.33 -0.002899 -0.02 121.31 |
|
222. A(C 31,C 34,C 35) 121.52 0.006887 0.03 121.55 |
|
223. A(C 10,C 35,C 34) 122.88 0.008011 0.02 122.90 |
|
224. A(C 6,C 35,C 34) 111.01 -0.020753 0.06 111.06 |
|
225. A(C 6,C 35,C 10) 123.94 0.011877 0.04 123.98 |
|
226. A(C 37,C 36,C 41) 120.30 -0.002330 0.01 120.31 |
|
227. A(C 34,C 36,C 41) 119.39 -0.001182 0.02 119.41 |
|
228. A(C 34,C 36,C 37) 120.09 0.003287 -0.05 120.04 |
|
229. A(C 36,C 37,C 38) 118.70 -0.000715 0.02 118.72 |
|
230. A(C 11,C 37,C 38) 121.18 0.002000 -0.02 121.16 |
|
231. A(C 11,C 37,C 36) 120.05 -0.001335 0.01 120.06 |
|
232. A(C 37,C 38,C 39) 120.22 0.000179 -0.02 120.20 |
|
233. A(C 14,C 38,C 39) 119.35 0.000526 -0.01 119.35 |
|
234. A(C 14,C 38,C 37) 120.39 -0.000729 0.03 120.42 |
|
235. A(C 38,C 39,C 40) 120.09 0.000901 -0.00 120.08 |
|
236. A(C 17,C 39,C 40) 120.05 -0.001134 0.02 120.07 |
|
237. A(C 17,C 39,C 38) 119.79 0.000214 -0.00 119.79 |
|
238. A(C 39,C 40,C 41) 119.95 0.002077 -0.01 119.95 |
|
239. A(C 20,C 40,C 41) 119.84 0.000218 0.03 119.87 |
|
240. A(C 20,C 40,C 39) 120.13 -0.002302 -0.02 120.11 |
|
241. A(C 40,C 41,C 42) 120.55 -0.002606 0.00 120.55 |
|
242. A(C 36,C 41,C 42) 118.88 0.002651 -0.01 118.87 |
|
243. A(C 36,C 41,C 40) 120.45 -0.000113 0.00 120.46 |
|
244. A(C 30,C 42,C 41) 121.99 0.002526 -0.00 121.99 |
|
245. A(C 22,C 42,C 41) 118.50 -0.000031 -0.03 118.47 |
|
246. A(C 22,C 42,C 30) 119.48 -0.002513 0.03 119.51 |
|
247. D(C 2,C 1,C 0,C 27) -0.52 0.000624 -0.23 -0.75 |
|
248. D(H 44,C 1,C 0,C 27) 178.66 0.002301 -0.33 178.33 |
|
249. D(H 44,C 1,C 0,H 43) -4.59 -0.000249 -0.17 -4.76 |
|
250. D(C 2,C 1,C 0,H 43) 176.23 -0.001926 -0.07 176.16 |
|
251. D(C 3,C 2,C 1,H 44) -8.97 0.003510 0.21 -8.76 |
|
252. D(C 33,C 2,C 1,C 0) 40.75 0.003626 -0.09 40.65 |
|
253. D(C 33,C 2,C 1,H 44) -138.47 0.002012 0.00 -138.47 |
|
254. D(H 45,C 2,C 1,H 44) 111.34 0.001620 0.11 111.45 |
|
255. D(H 45,C 2,C 1,C 0) -69.44 0.003234 0.01 -69.43 |
|
256. D(C 3,C 2,C 1,C 0) 170.25 0.005124 0.12 170.36 |
|
257. D(H 46,C 3,C 2,C 33) 167.75 -0.003267 -0.66 167.09 |
|
258. D(C 4,C 3,C 2,C 33) -68.23 -0.005518 -0.64 -68.86 |
|
259. D(C 4,C 3,C 2,C 1) 164.80 -0.006045 -0.94 163.85 |
|
260. D(H 47,C 3,C 2,C 33) 48.92 -0.003424 -0.68 48.24 |
|
261. D(H 46,C 3,C 2,C 1) 40.77 -0.003794 -0.97 39.80 |
|
262. D(H 47,C 3,C 2,H 45) 160.18 -0.004851 -0.93 159.25 |
|
263. D(C 4,C 3,C 2,H 45) 43.03 -0.006944 -0.89 42.14 |
|
264. D(H 47,C 3,C 2,C 1) -78.05 -0.003952 -0.99 -79.04 |
|
265. D(H 46,C 3,C 2,H 45) -80.99 -0.004693 -0.92 -81.91 |
|
266. D(H 48,C 4,C 3,C 2) -72.04 -0.004014 -0.67 -72.71 |
|
267. D(C 5,C 4,C 3,C 2) 57.31 0.005837 -0.39 56.91 |
|
268. D(H 48,C 4,C 3,H 47) 167.56 -0.005147 -0.73 166.83 |
|
269. D(H 49,C 4,C 3,C 2) 163.61 -0.007693 -0.57 163.03 |
|
270. D(H 49,C 4,C 3,H 46) -75.95 -0.008260 -0.67 -76.61 |
|
271. D(H 49,C 4,C 3,H 47) 43.20 -0.008826 -0.63 42.57 |
|
272. D(C 5,C 4,C 3,H 46) 177.75 0.005270 -0.49 177.27 |
|
273. D(C 5,C 4,C 3,H 47) -63.09 0.004704 -0.45 -63.55 |
|
274. D(H 48,C 4,C 3,H 46) 48.41 -0.004580 -0.76 47.65 |
|
275. D(C 6,C 5,C 4,H 48) -80.98 -0.000976 -0.23 -81.21 |
|
276. D(C 6,C 5,C 4,H 49) 39.02 0.001169 -0.45 38.57 |
|
277. D(C 6,C 5,C 4,C 3) 152.60 -0.003081 -0.48 152.12 |
|
278. D(C 32,C 5,C 4,H 48) 83.84 -0.002881 1.70 85.54 |
|
279. D(C 32,C 5,C 4,H 49) -156.16 -0.000736 1.48 -154.67 |
|
280. D(C 32,C 5,C 4,C 3) -42.58 -0.004986 1.45 -41.12 |
|
281. D(C 35,C 6,C 5,C 4) 112.31 -0.021983 2.51 114.83 |
|
282. D(C 35,C 6,C 5,C 32) -54.08 -0.019810 0.69 -53.39 |
|
283. D(C 7,C 6,C 5,C 4) -66.87 -0.020985 4.05 -62.82 |
|
284. D(C 7,C 6,C 5,C 32) 126.74 -0.018812 2.22 128.96 |
|
285. D(H 51,C 7,C 6,C 35) 64.78 -0.002652 1.09 65.87 |
|
286. D(H 50,C 7,C 6,C 5) 8.10 0.001446 -0.63 7.47 |
|
287. D(C 8,C 7,C 6,C 35) -55.27 -0.003212 0.96 -54.32 |
|
288. D(C 8,C 7,C 6,C 5) 123.93 -0.004102 -0.52 123.41 |
|
289. D(H 51,C 7,C 6,C 5) -116.01 -0.003541 -0.39 -116.40 |
|
290. D(H 50,C 7,C 6,C 35) -171.10 0.002336 0.85 -170.26 |
|
291. D(H 53,C 8,C 7,H 51) -178.31 -0.003226 -0.47 -178.78 |
|
292. D(H 53,C 8,C 7,H 50) 61.03 -0.003831 -0.28 60.75 |
|
293. D(H 52,C 8,C 7,H 51) 64.26 -0.001717 -0.51 63.75 |
|
294. D(H 52,C 8,C 7,C 6) -172.26 0.004738 -0.39 -172.65 |
|
295. D(H 52,C 8,C 7,H 50) -56.40 -0.002322 -0.32 -56.73 |
|
296. D(C 9,C 8,C 7,H 51) -57.41 -0.001232 -0.38 -57.79 |
|
297. D(H 53,C 8,C 7,C 6) -54.83 0.003228 -0.35 -55.17 |
|
298. D(C 9,C 8,C 7,H 50) -178.07 -0.001837 -0.19 -178.26 |
|
299. D(C 9,C 8,C 7,C 6) 66.07 0.005222 -0.25 65.82 |
|
300. D(H 55,C 9,C 8,H 53) -45.62 -0.001585 0.08 -45.54 |
|
301. D(H 55,C 9,C 8,C 7) -165.38 -0.004510 0.01 -165.37 |
|
302. D(H 55,C 9,C 8,H 52) 71.55 -0.001722 0.10 71.65 |
|
303. D(H 54,C 9,C 8,H 52) -44.36 -0.001643 0.08 -44.28 |
|
304. D(H 54,C 9,C 8,H 53) -161.54 -0.001506 0.06 -161.48 |
|
305. D(C 10,C 9,C 8,H 53) 81.04 0.000472 -0.08 80.96 |
|
306. D(H 54,C 9,C 8,C 7) 78.71 -0.004431 -0.02 78.69 |
|
307. D(C 10,C 9,C 8,H 52) -161.79 0.000335 -0.06 -161.84 |
|
308. D(C 10,C 9,C 8,C 7) -38.72 -0.002453 -0.16 -38.87 |
|
309. D(C 11,C 10,C 9,C 8) 176.78 -0.004827 0.45 177.23 |
|
310. D(C 11,C 10,C 9,H 54) 58.98 -0.000165 0.39 59.37 |
|
311. D(C 35,C 10,C 9,H 55) 119.86 -0.004009 -0.07 119.79 |
|
312. D(C 35,C 10,C 9,C 8) -5.02 -0.006774 -0.00 -5.02 |
|
313. D(C 11,C 10,C 9,H 55) -58.34 -0.002061 0.39 -57.96 |
|
314. D(C 35,C 10,C 9,H 54) -122.82 -0.002112 -0.07 -122.88 |
|
315. D(C 37,C 11,C 10,C 35) -11.13 -0.001567 -0.79 -11.92 |
|
316. D(C 37,C 11,C 10,C 9) 167.03 -0.003684 -1.27 165.76 |
|
317. D(C 12,C 11,C 10,C 35) -172.08 0.002134 -0.33 -172.41 |
|
318. D(C 12,C 11,C 10,C 9) 6.08 0.000017 -0.81 5.27 |
|
319. D(H 57,C 12,C 11,C 37) 143.30 0.000165 0.07 143.37 |
|
320. D(H 57,C 12,C 11,C 10) -56.10 -0.004373 -0.39 -56.49 |
|
321. D(H 56,C 12,C 11,C 37) -100.67 0.001555 0.08 -100.59 |
|
322. D(H 56,C 12,C 11,C 10) 59.93 -0.002982 -0.38 59.55 |
|
323. D(C 13,C 12,C 11,C 37) 20.66 0.000737 0.15 20.81 |
|
324. D(C 13,C 12,C 11,C 10) -178.73 -0.003800 -0.31 -179.05 |
|
325. D(H 59,C 13,C 12,H 56) -29.70 -0.000652 -0.68 -30.38 |
|
326. D(H 58,C 13,C 12,H 57) -29.45 -0.000770 -0.70 -30.15 |
|
327. D(H 58,C 13,C 12,H 56) -145.90 -0.000755 -0.70 -146.60 |
|
328. D(H 58,C 13,C 12,C 11) 94.38 0.000152 -0.77 93.61 |
|
329. D(H 59,C 13,C 12,C 11) -149.42 0.000256 -0.75 -150.17 |
|
330. D(C 14,C 13,C 12,H 57) -149.63 -0.000332 -0.61 -150.24 |
|
331. D(C 14,C 13,C 12,H 56) 93.92 -0.000318 -0.61 93.31 |
|
332. D(H 59,C 13,C 12,H 57) 86.75 -0.000666 -0.68 86.08 |
|
333. D(C 14,C 13,C 12,C 11) -25.80 0.000590 -0.69 -26.48 |
|
334. D(C 38,C 14,C 13,H 58) -103.65 -0.001713 0.90 -102.75 |
|
335. D(C 38,C 14,C 13,H 59) 141.42 -0.001682 0.84 142.26 |
|
336. D(C 15,C 14,C 13,H 58) 73.13 -0.001240 0.87 74.00 |
|
337. D(C 15,C 14,C 13,H 59) -41.79 -0.001209 0.81 -40.98 |
|
338. D(C 38,C 14,C 13,C 12) 18.35 -0.001727 0.81 19.16 |
|
339. D(C 15,C 14,C 13,C 12) -164.86 -0.001255 0.77 -164.09 |
|
340. D(H 60,C 15,C 14,C 38) 179.67 0.000153 0.06 179.72 |
|
341. D(H 60,C 15,C 14,C 13) 2.81 -0.000263 0.09 2.90 |
|
342. D(C 16,C 15,C 14,C 38) -1.22 0.000015 -0.01 -1.23 |
|
343. D(C 16,C 15,C 14,C 13) -178.07 -0.000402 0.02 -178.05 |
|
344. D(H 61,C 16,C 15,C 14) -178.95 -0.000212 0.09 -178.86 |
|
345. D(C 17,C 16,C 15,H 60) -177.81 -0.000071 0.08 -177.74 |
|
346. D(C 17,C 16,C 15,C 14) 3.08 0.000070 0.15 3.23 |
|
347. D(H 61,C 16,C 15,H 60) 0.16 -0.000353 0.02 0.17 |
|
348. D(C 39,C 17,C 16,H 61) -179.05 0.000080 -0.03 -179.08 |
|
349. D(C 39,C 17,C 16,C 15) -1.06 -0.000184 -0.09 -1.15 |
|
350. D(C 18,C 17,C 16,H 61) 2.39 0.000011 0.20 2.60 |
|
351. D(C 18,C 17,C 16,C 15) -179.62 -0.000253 0.14 -179.48 |
|
352. D(H 63,C 18,C 17,C 39) 139.68 -0.000547 2.04 141.73 |
|
353. D(H 62,C 18,C 17,C 39) -105.98 -0.000829 2.16 -103.82 |
|
354. D(H 62,C 18,C 17,C 16) 72.51 -0.000773 1.93 74.45 |
|
355. D(H 63,C 18,C 17,C 16) -41.82 -0.000491 1.81 -40.01 |
|
356. D(C 19,C 18,C 17,C 39) 17.68 -0.000154 2.17 19.84 |
|
357. D(C 19,C 18,C 17,C 16) -163.83 -0.000099 1.93 -161.89 |
|
358. D(H 65,C 19,C 18,H 63) 97.17 0.000525 -3.54 93.63 |
|
359. D(H 65,C 19,C 18,C 17) -141.48 0.000146 -3.59 -145.07 |
|
360. D(H 64,C 19,C 18,H 63) -18.98 0.000615 -3.58 -22.56 |
|
361. D(H 64,C 19,C 18,H 62) -135.30 0.000538 -3.63 -138.93 |
|
362. D(H 64,C 19,C 18,C 17) 102.37 0.000236 -3.63 98.75 |
|
363. D(C 20,C 19,C 18,H 63) -139.85 0.001141 -3.41 -143.26 |
|
364. D(H 65,C 19,C 18,H 62) -19.15 0.000448 -3.59 -22.74 |
|
365. D(C 20,C 19,C 18,H 62) 103.83 0.001064 -3.46 100.37 |
|
366. D(C 20,C 19,C 18,C 17) -18.50 0.000761 -3.46 -21.96 |
|
367. D(C 40,C 20,C 19,H 65) 134.73 0.000305 3.08 137.81 |
|
368. D(C 40,C 20,C 19,H 64) -111.07 -0.000077 3.19 -107.88 |
|
369. D(C 40,C 20,C 19,C 18) 10.96 -0.000417 3.03 14.00 |
|
370. D(C 21,C 20,C 19,H 65) -47.49 0.000156 2.59 -44.90 |
|
371. D(C 21,C 20,C 19,H 64) 66.72 -0.000226 2.69 69.40 |
|
372. D(C 21,C 20,C 19,C 18) -171.26 -0.000566 2.54 -168.72 |
|
373. D(C 22,C 21,C 20,C 19) 178.89 -0.000813 0.65 179.54 |
|
374. D(H 66,C 21,C 20,C 40) 177.64 -0.000681 0.04 177.67 |
|
375. D(H 66,C 21,C 20,C 19) -0.22 -0.000560 0.52 0.30 |
|
376. D(C 22,C 21,C 20,C 40) -3.25 -0.000933 0.17 -3.08 |
|
377. D(C 42,C 22,C 21,H 66) -176.27 0.000517 0.41 -175.86 |
|
378. D(C 42,C 22,C 21,C 20) 4.61 0.000768 0.27 4.88 |
|
379. D(C 23,C 22,C 21,H 66) 6.85 0.001107 0.29 7.14 |
|
380. D(C 23,C 22,C 21,C 20) -172.27 0.001358 0.15 -172.11 |
|
381. D(H 67,C 23,C 22,C 42) 179.85 0.000489 -0.25 179.61 |
|
382. D(H 67,C 23,C 22,C 21) -3.33 -0.000226 -0.12 -3.45 |
|
383. D(C 24,C 23,C 22,C 42) -4.57 -0.000898 0.15 -4.43 |
|
384. D(C 24,C 23,C 22,C 21) 172.24 -0.001613 0.27 172.51 |
|
385. D(C 29,C 24,C 23,H 67) -177.07 -0.000284 0.45 -176.62 |
|
386. D(C 29,C 24,C 23,C 22) 7.37 0.001126 0.07 7.44 |
|
387. D(C 25,C 24,C 23,H 67) 7.71 0.000960 0.33 8.04 |
|
388. D(C 25,C 24,C 23,C 22) -167.85 0.002371 -0.05 -167.90 |
|
389. D(H 68,C 25,C 24,C 29) 174.79 -0.000787 0.05 174.84 |
|
390. D(H 68,C 25,C 24,C 23) -9.99 -0.002096 0.17 -9.82 |
|
391. D(C 26,C 25,C 24,C 29) -8.14 -0.001920 0.13 -8.01 |
|
392. D(C 26,C 25,C 24,C 23) 167.08 -0.003228 0.25 167.34 |
|
393. D(H 69,C 26,C 25,H 68) 3.97 0.000667 0.07 4.04 |
|
394. D(H 69,C 26,C 25,C 24) -173.04 0.001823 -0.01 -173.05 |
|
395. D(C 27,C 26,C 25,H 68) -176.72 0.000004 0.14 -176.58 |
|
396. D(C 27,C 26,C 25,C 24) 6.28 0.001161 0.06 6.33 |
|
397. D(C 28,C 27,C 26,H 69) -177.74 -0.000111 -0.14 -177.88 |
|
398. D(C 28,C 27,C 26,C 25) 2.94 0.000558 -0.21 2.73 |
|
399. D(C 0,C 27,C 26,H 69) 3.57 0.000961 -0.55 3.03 |
|
400. D(C 0,C 27,C 26,C 25) -175.75 0.001631 -0.61 -176.36 |
|
401. D(C 28,C 27,C 0,H 43) 164.72 0.000512 0.06 164.78 |
|
402. D(C 28,C 27,C 0,C 1) -18.41 -0.001955 0.22 -18.19 |
|
403. D(C 26,C 27,C 0,H 43) -16.58 -0.000515 0.47 -16.11 |
|
404. D(C 26,C 27,C 0,C 1) 160.29 -0.002983 0.63 160.91 |
|
405. D(C 33,C 28,C 27,C 26) 175.11 0.000836 -0.21 174.90 |
|
406. D(C 33,C 28,C 27,C 0) -6.17 -0.000102 0.19 -5.98 |
|
407. D(C 29,C 28,C 27,C 26) -10.41 -0.002280 0.18 -10.23 |
|
408. D(C 29,C 28,C 27,C 0) 168.32 -0.003218 0.58 168.89 |
|
409. D(C 30,C 29,C 28,C 33) 11.05 0.000881 0.38 11.43 |
|
410. D(C 30,C 29,C 28,C 27) -163.21 0.003824 -0.04 -163.24 |
|
411. D(C 24,C 29,C 28,C 33) -177.35 -0.001326 0.41 -176.93 |
|
412. D(C 24,C 29,C 28,C 27) 8.40 0.001617 -0.00 8.40 |
|
413. D(C 30,C 29,C 24,C 25) 172.44 -0.002092 -0.12 172.32 |
|
414. D(C 30,C 29,C 24,C 23) -2.84 -0.000732 -0.23 -3.07 |
|
415. D(C 28,C 29,C 24,C 25) 0.78 0.000462 -0.16 0.62 |
|
416. D(C 28,C 29,C 24,C 23) -174.50 0.001822 -0.27 -174.76 |
|
417. D(C 42,C 30,C 29,C 28) 167.02 -0.002711 0.21 167.23 |
|
418. D(C 42,C 30,C 29,C 24) -4.43 -0.000178 0.17 -4.25 |
|
419. D(C 31,C 30,C 29,C 28) -3.43 -0.001987 0.34 -3.09 |
|
420. D(C 31,C 30,C 29,C 24) -174.87 0.000547 0.30 -174.57 |
|
421. D(C 34,C 31,C 30,C 42) -3.63 -0.000680 -0.10 -3.73 |
|
422. D(C 34,C 31,C 30,C 29) 166.71 -0.001493 -0.23 166.49 |
|
423. D(C 32,C 31,C 30,C 42) -173.38 0.000445 -0.04 -173.42 |
|
424. D(C 32,C 31,C 30,C 29) -3.04 -0.000368 -0.16 -3.21 |
|
425. D(C 33,C 32,C 31,C 34) -167.52 0.004975 -0.68 -168.20 |
|
426. D(C 33,C 32,C 31,C 30) 1.86 0.003303 -0.75 1.12 |
|
427. D(C 5,C 32,C 31,C 34) -15.26 -0.001749 -0.06 -15.31 |
|
428. D(C 5,C 32,C 31,C 30) 154.13 -0.003421 -0.12 154.01 |
|
429. D(C 33,C 32,C 5,C 6) -165.67 0.000013 0.17 -165.50 |
|
430. D(C 33,C 32,C 5,C 4) 29.18 0.003598 -1.67 27.51 |
|
431. D(C 31,C 32,C 5,C 6) 40.78 0.005433 -0.32 40.46 |
|
432. D(C 31,C 32,C 5,C 4) -124.37 0.009018 -2.17 -126.54 |
|
433. D(H 70,C 33,C 32,C 5) 94.57 0.006266 0.89 95.46 |
|
434. D(C 28,C 33,C 32,C 31) 4.96 -0.003715 1.35 6.31 |
|
435. D(C 28,C 33,C 32,C 5) -145.63 0.008011 0.76 -144.87 |
|
436. D(C 2,C 33,C 32,C 5) -28.12 0.003349 0.76 -27.36 |
|
437. D(H 70,C 33,C 28,C 29) 109.00 0.001719 -1.25 107.74 |
|
438. D(H 70,C 33,C 28,C 27) -76.57 -0.001160 -0.86 -77.43 |
|
439. D(C 32,C 33,C 28,C 29) -11.34 0.001684 -1.15 -12.49 |
|
440. D(C 32,C 33,C 28,C 27) 163.09 -0.001195 -0.75 162.34 |
|
441. D(C 2,C 33,C 28,C 29) -129.98 0.007113 -0.93 -130.92 |
|
442. D(C 2,C 33,C 28,C 27) 44.45 0.004234 -0.54 43.91 |
|
443. D(H 70,C 33,C 2,H 45) 173.67 0.000108 0.60 174.27 |
|
444. D(H 70,C 33,C 2,C 3) -71.90 -0.004456 0.41 -71.49 |
|
445. D(H 70,C 33,C 2,C 1) 58.23 -0.000497 0.60 58.84 |
|
446. D(C 32,C 33,C 2,H 45) -65.91 -0.000514 0.53 -65.38 |
|
447. D(C 32,C 33,C 2,C 3) 48.52 -0.005077 0.34 48.86 |
|
448. D(C 2,C 33,C 32,C 31) 122.46 -0.008377 1.35 123.81 |
|
449. D(C 32,C 33,C 2,C 1) 178.65 -0.001119 0.53 179.19 |
|
450. D(C 28,C 33,C 2,H 45) 55.69 -0.003625 0.48 56.17 |
|
451. D(C 28,C 33,C 2,C 3) 170.12 -0.008189 0.29 170.40 |
|
452. D(H 70,C 33,C 32,C 31) -114.84 -0.005459 1.47 -113.37 |
|
453. D(C 28,C 33,C 2,C 1) -59.75 -0.004230 0.48 -59.27 |
|
454. D(C 36,C 34,C 31,C 32) 178.55 -0.001204 0.11 178.66 |
|
455. D(C 36,C 34,C 31,C 30) 8.99 0.001117 0.16 9.14 |
|
456. D(C 35,C 34,C 31,C 32) -2.57 0.000536 0.43 -2.14 |
|
457. D(C 35,C 34,C 31,C 30) -172.14 0.002857 0.48 -171.65 |
|
458. D(C 10,C 35,C 34,C 31) -169.55 0.000317 -0.51 -170.06 |
|
459. D(C 6,C 35,C 34,C 36) 173.19 0.000374 0.20 173.39 |
|
460. D(C 6,C 35,C 34,C 31) -5.73 -0.001301 -0.10 -5.84 |
|
461. D(C 34,C 35,C 10,C 11) -2.03 -0.001981 0.75 -1.28 |
|
462. D(C 34,C 35,C 10,C 9) 179.64 -0.000459 1.19 180.84 |
|
463. D(C 6,C 35,C 10,C 11) -163.75 0.005134 0.28 -163.47 |
|
464. D(C 6,C 35,C 10,C 9) 17.92 0.006656 0.72 18.64 |
|
465. D(C 34,C 35,C 6,C 7) -147.76 0.005337 -1.73 -149.50 |
|
466. D(C 34,C 35,C 6,C 5) 33.00 0.006337 -0.41 32.59 |
|
467. D(C 10,C 35,C 6,C 7) 15.85 0.002868 -1.33 14.51 |
|
468. D(C 10,C 35,C 34,C 36) 9.37 0.001993 -0.21 9.16 |
|
469. D(C 10,C 35,C 6,C 5) -163.39 0.003868 -0.01 -163.40 |
|
470. D(C 41,C 36,C 34,C 35) 170.98 -0.002466 -0.44 170.54 |
|
471. D(C 41,C 36,C 34,C 31) -10.09 -0.000682 -0.13 -10.22 |
|
472. D(C 37,C 36,C 34,C 35) -3.66 0.000416 -0.25 -3.91 |
|
473. D(C 37,C 36,C 34,C 31) 175.27 0.002200 0.06 175.32 |
|
474. D(C 38,C 37,C 36,C 34) 173.62 -0.002711 -0.25 173.37 |
|
475. D(C 11,C 37,C 36,C 41) 176.20 -0.000955 0.36 176.56 |
|
476. D(C 11,C 37,C 36,C 34) -9.21 -0.003798 0.17 -9.04 |
|
477. D(C 38,C 37,C 11,C 12) -5.93 -0.001147 0.32 -5.61 |
|
478. D(C 38,C 37,C 11,C 10) -166.17 0.001677 0.80 -165.37 |
|
479. D(C 36,C 37,C 11,C 12) 176.97 0.000049 -0.12 176.86 |
|
480. D(C 38,C 37,C 36,C 41) -0.97 0.000133 -0.06 -1.03 |
|
481. D(C 36,C 37,C 11,C 10) 16.73 0.002874 0.37 17.10 |
|
482. D(C 39,C 38,C 37,C 36) -3.85 -0.000093 0.04 -3.81 |
|
483. D(C 39,C 38,C 37,C 11) 179.02 0.001107 -0.38 178.63 |
|
484. D(C 14,C 38,C 37,C 36) 173.92 -0.000796 0.20 174.12 |
|
485. D(C 14,C 38,C 37,C 11) -3.22 0.000403 -0.22 -3.44 |
|
486. D(C 39,C 38,C 14,C 15) -2.58 -0.000202 -0.18 -2.75 |
|
487. D(C 39,C 38,C 14,C 13) 174.15 0.000235 -0.20 173.95 |
|
488. D(C 37,C 38,C 14,C 15) 179.64 0.000503 -0.34 179.30 |
|
489. D(C 37,C 38,C 14,C 13) -3.63 0.000940 -0.36 -4.00 |
|
490. D(C 40,C 39,C 38,C 14) -172.50 0.000597 -0.01 -172.51 |
|
491. D(C 17,C 39,C 38,C 37) -177.66 -0.000571 0.40 -177.27 |
|
492. D(C 17,C 39,C 38,C 14) 4.55 0.000153 0.24 4.79 |
|
493. D(C 40,C 39,C 17,C 18) -7.23 -0.000365 -0.09 -7.33 |
|
494. D(C 40,C 39,C 17,C 16) 174.30 -0.000381 0.14 174.44 |
|
495. D(C 38,C 39,C 17,C 18) 175.72 0.000017 -0.34 175.38 |
|
496. D(C 40,C 39,C 38,C 37) 5.29 -0.000127 0.15 5.44 |
|
497. D(C 38,C 39,C 17,C 16) -2.75 0.000001 -0.11 -2.85 |
|
498. D(C 41,C 40,C 20,C 21) -1.14 -0.000032 -0.49 -1.63 |
|
499. D(C 41,C 40,C 20,C 19) 176.58 -0.000312 -1.00 175.59 |
|
500. D(C 39,C 40,C 20,C 21) -178.03 0.000066 -0.48 -178.52 |
|
501. D(C 39,C 40,C 20,C 19) -0.31 -0.000214 -0.99 -1.30 |
|
502. D(C 41,C 40,C 39,C 38) -1.88 0.000286 -0.33 -2.21 |
|
503. D(C 41,C 40,C 39,C 17) -178.92 0.000690 -0.58 -179.49 |
|
504. D(C 20,C 40,C 39,C 38) 175.01 0.000129 -0.33 174.67 |
|
505. D(C 20,C 40,C 39,C 17) -2.03 0.000534 -0.58 -2.61 |
|
506. D(C 42,C 41,C 40,C 39) -179.01 0.000630 0.36 -178.66 |
|
507. D(C 42,C 41,C 40,C 20) 4.09 0.000866 0.37 4.46 |
|
508. D(C 36,C 41,C 40,C 39) -2.97 -0.000415 0.31 -2.66 |
|
509. D(C 36,C 41,C 40,C 20) -179.87 -0.000179 0.32 -179.55 |
|
510. D(C 42,C 41,C 36,C 37) -179.51 -0.001284 -0.17 -179.67 |
|
511. D(C 42,C 41,C 36,C 34) 5.87 0.001298 0.02 5.89 |
|
512. D(C 40,C 41,C 36,C 37) 4.39 -0.000052 -0.12 4.27 |
|
513. D(C 40,C 41,C 36,C 34) -170.24 0.002530 0.07 -170.17 |
|
514. D(C 30,C 42,C 41,C 36) -0.67 -0.000579 0.04 -0.63 |
|
515. D(C 22,C 42,C 41,C 40) -2.68 -0.001003 0.08 -2.59 |
|
516. D(C 22,C 42,C 41,C 36) -178.78 0.000130 0.13 -178.65 |
|
517. D(C 41,C 42,C 30,C 31) -0.31 0.000810 -0.00 -0.32 |
|
518. D(C 41,C 42,C 30,C 29) -170.89 0.000880 0.13 -170.76 |
|
519. D(C 22,C 42,C 30,C 31) 177.77 0.000141 -0.09 177.68 |
|
520. D(C 22,C 42,C 30,C 29) 7.20 0.000210 0.04 7.24 |
|
521. D(C 41,C 42,C 22,C 23) 175.28 -0.000658 -0.28 175.00 |
|
522. D(C 41,C 42,C 22,C 21) -1.57 0.000215 -0.39 -1.96 |
|
523. D(C 30,C 42,C 22,C 23) -2.87 -0.000063 -0.20 -3.07 |
|
524. D(C 30,C 42,C 41,C 40) 175.43 -0.001712 -0.00 175.43 |
|
525. D(C 30,C 42,C 22,C 21) -179.72 0.000810 -0.31 -180.03 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 37 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.921833 -2.252735 4.565854 |
|
C 5.850037 -1.552016 3.438816 |
|
C 7.113057 -1.022231 2.834831 |
|
C 6.965894 -0.435369 1.439552 |
|
C 8.199088 0.405626 1.128287 |
|
C 9.346449 -0.574721 1.304544 |
|
C 10.535005 -0.342743 0.541234 |
|
C 10.564737 -0.374723 -0.948937 |
|
C 11.121958 1.019134 -1.257334 |
|
C 12.572052 1.190508 -0.769227 |
|
C 12.830188 0.535783 0.553211 |
|
C 14.077857 0.488923 1.206810 |
|
C 15.213030 1.255001 0.576260 |
|
C 16.554136 1.162458 1.299826 |
|
C 16.464340 0.890419 2.770136 |
|
C 17.587691 1.122088 3.548442 |
|
C 17.572064 0.850553 4.900684 |
|
C 16.457806 0.279860 5.493950 |
|
C 16.512571 0.025677 6.972554 |
|
C 15.481202 -0.969735 7.498642 |
|
C 14.269538 -1.158204 6.630065 |
|
C 13.219054 -1.847932 7.160555 |
|
C 12.031433 -2.074380 6.437825 |
|
C 10.928781 -2.635806 7.067973 |
|
C 9.707351 -2.721616 6.412112 |
|
C 8.529358 -3.051493 7.118509 |
|
C 7.309732 -2.886034 6.539384 |
|
C 7.206790 -2.511544 5.187906 |
|
C 8.365463 -2.365171 4.424529 |
|
C 9.624163 -2.376537 5.029959 |
|
C 10.774497 -1.882811 4.339836 |
|
C 10.682648 -1.428574 3.000691 |
|
C 9.461880 -1.524326 2.315034 |
|
C 8.201925 -2.077417 2.950711 |
|
C 11.808200 -0.663651 2.454584 |
|
C 11.727640 -0.023844 1.188110 |
|
C 13.011231 -0.547320 3.151103 |
|
C 14.125727 0.120519 2.550141 |
|
C 15.313923 0.353866 3.351259 |
|
C 15.330186 -0.000773 4.716613 |
|
C 14.207667 -0.704761 5.296229 |
|
C 13.083050 -0.994179 4.512135 |
|
C 11.961638 -1.660030 5.076089 |
|
H 5.034838 -2.604247 5.073725 |
|
H 4.916645 -1.361302 2.932503 |
|
H 7.520261 -0.218005 3.477248 |
|
H 6.029061 0.123735 1.408793 |
|
H 6.924178 -1.216789 0.673951 |
|
H 8.234265 1.348874 1.674354 |
|
H 8.266227 0.587083 0.050357 |
|
H 9.549760 -0.462640 -1.337658 |
|
H 11.183932 -1.155761 -1.399852 |
|
H 11.092448 1.222971 -2.329642 |
|
H 10.476828 1.752754 -0.764314 |
|
H 13.224320 0.695476 -1.501356 |
|
H 12.832812 2.248320 -0.770964 |
|
H 14.893652 2.302576 0.539550 |
|
H 15.364072 0.923730 -0.452091 |
|
H 17.154096 0.350705 0.869019 |
|
H 17.110975 2.086035 1.126947 |
|
H 18.474401 1.533464 3.087967 |
|
H 18.446242 1.051336 5.503845 |
|
H 16.406093 0.989015 7.482321 |
|
H 17.514685 -0.340823 7.213225 |
|
H 15.952010 -1.952288 7.612978 |
|
H 15.151216 -0.671355 8.496943 |
|
H 13.282794 -2.227721 8.170731 |
|
H 11.008201 -2.947769 8.098763 |
|
H 8.618145 -3.391857 8.139892 |
|
H 6.407620 -3.031749 7.117302 |
|
H 7.936043 -3.023016 2.449378 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.190643 -4.257053 8.628213 |
|
1 C 6.0000 0 12.011 11.054967 -2.932886 6.498420 |
|
2 C 6.0000 0 12.011 13.441729 -1.931736 5.357054 |
|
3 C 6.0000 0 12.011 13.163631 -0.822728 2.720359 |
|
4 C 6.0000 0 12.011 15.494030 0.766522 2.132153 |
|
5 C 6.0000 0 12.011 17.662228 -1.086065 2.465230 |
|
6 C 6.0000 0 12.011 19.908274 -0.647690 1.022784 |
|
7 C 6.0000 0 12.011 19.964460 -0.708124 -1.793230 |
|
8 C 6.0000 0 12.011 21.017455 1.925884 -2.376017 |
|
9 C 6.0000 0 12.011 23.757735 2.249734 -1.453628 |
|
10 C 6.0000 0 12.011 24.245541 1.012483 1.045417 |
|
11 C 6.0000 0 12.011 26.603294 0.923930 2.280540 |
|
12 C 6.0000 0 12.011 28.748460 2.371607 1.088974 |
|
13 C 6.0000 0 12.011 31.282784 2.196728 2.456315 |
|
14 C 6.0000 0 12.011 31.113094 1.682649 5.234799 |
|
15 C 6.0000 0 12.011 33.235920 2.120440 6.705584 |
|
16 C 6.0000 0 12.011 33.206389 1.607312 9.260951 |
|
17 C 6.0000 0 12.011 31.100746 0.528859 10.382060 |
|
18 C 6.0000 0 12.011 31.204237 0.048522 13.176217 |
|
19 C 6.0000 0 12.011 29.255233 -1.832534 14.170380 |
|
20 C 6.0000 0 12.011 26.965518 -2.188689 12.529006 |
|
21 C 6.0000 0 12.011 24.980393 -3.492086 13.531488 |
|
22 C 6.0000 0 12.011 22.736114 -3.920010 12.165726 |
|
23 C 6.0000 0 12.011 20.652403 -4.980952 13.356533 |
|
24 C 6.0000 0 12.011 18.344235 -5.143109 12.117135 |
|
25 C 6.0000 0 12.011 16.118151 -5.766487 13.452032 |
|
26 C 6.0000 0 12.011 13.813391 -5.453813 12.357644 |
|
27 C 6.0000 0 12.011 13.618860 -4.746130 9.803721 |
|
28 C 6.0000 0 12.011 15.808435 -4.469525 8.361148 |
|
29 C 6.0000 0 12.011 18.187031 -4.491004 9.505245 |
|
30 C 6.0000 0 12.011 20.360848 -3.557997 8.201102 |
|
31 C 6.0000 0 12.011 20.187280 -2.699613 5.670485 |
|
32 C 6.0000 0 12.011 17.880361 -2.880558 4.374780 |
|
33 C 6.0000 0 12.011 15.499392 -3.925750 5.576035 |
|
34 C 6.0000 0 12.011 22.314265 -1.254119 4.638491 |
|
35 C 6.0000 0 12.011 22.162028 -0.045059 2.245202 |
|
36 C 6.0000 0 12.011 24.587663 -1.034285 5.954721 |
|
37 C 6.0000 0 12.011 26.693755 0.227748 4.819067 |
|
38 C 6.0000 0 12.011 28.939121 0.668710 6.332961 |
|
39 C 6.0000 0 12.011 28.969853 -0.001461 8.913106 |
|
40 C 6.0000 0 12.011 26.848600 -1.331806 10.008421 |
|
41 C 6.0000 0 12.011 24.723381 -1.878725 8.526699 |
|
42 C 6.0000 0 12.011 22.604220 -3.137002 9.592418 |
|
43 H 1.0000 0 1.008 9.514466 -4.921313 9.587952 |
|
44 H 1.0000 0 1.008 9.291113 -2.572488 5.541627 |
|
45 H 1.0000 0 1.008 14.211233 -0.411970 6.571047 |
|
46 H 1.0000 0 1.008 11.393274 0.233825 2.662233 |
|
47 H 1.0000 0 1.008 13.084801 -2.299397 1.273584 |
|
48 H 1.0000 0 1.008 15.560506 2.549003 3.164071 |
|
49 H 1.0000 0 1.008 15.620906 1.109426 0.095161 |
|
50 H 1.0000 0 1.008 18.046431 -0.874262 -2.527808 |
|
51 H 1.0000 0 1.008 21.134568 -2.184072 -2.645338 |
|
52 H 1.0000 0 1.008 20.961688 2.311080 -4.402386 |
|
53 H 1.0000 0 1.008 19.798336 3.312225 -1.444344 |
|
54 H 1.0000 0 1.008 24.990343 1.314260 -2.837151 |
|
55 H 1.0000 0 1.008 24.250499 4.248709 -1.456910 |
|
56 H 1.0000 0 1.008 28.144923 4.351237 1.019603 |
|
57 H 1.0000 0 1.008 29.033889 1.745596 -0.854329 |
|
58 H 1.0000 0 1.008 32.416543 0.662737 1.642207 |
|
59 H 1.0000 0 1.008 32.335056 3.942035 2.129621 |
|
60 H 1.0000 0 1.008 34.911558 2.897828 5.835413 |
|
61 H 1.0000 0 1.008 34.858346 1.986737 10.400760 |
|
62 H 1.0000 0 1.008 31.003024 1.868967 14.139538 |
|
63 H 1.0000 0 1.008 33.097957 -0.644062 13.631021 |
|
64 H 1.0000 0 1.008 30.144930 -3.689290 14.386444 |
|
65 H 1.0000 0 1.008 28.631650 -1.268677 16.056895 |
|
66 H 1.0000 0 1.008 25.100844 -4.209782 15.440444 |
|
67 H 1.0000 0 1.008 20.802485 -5.570477 15.304445 |
|
68 H 1.0000 0 1.008 16.285934 -6.409680 15.382168 |
|
69 H 1.0000 0 1.008 12.108646 -5.729175 13.449752 |
|
70 H 1.0000 0 1.008 14.996948 -5.712673 4.628654 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
|
Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:40.148 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.97754341852539 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.3941168 -0.108394E+03 0.854E-02 1.00 0.0 T |
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2 -108.3940802 0.365335E-04 0.561E-02 1.00 1.0 T |
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3 -108.3936616 0.418688E-03 0.744E-02 1.00 1.0 T |
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4 -108.3941332 -0.471656E-03 0.510E-03 1.00 2.3 T |
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5 -108.3941350 -0.177002E-05 0.190E-03 1.00 6.2 T |
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6 -108.3941352 -0.249492E-06 0.705E-04 1.00 16.8 T |
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7 -108.3941352 -0.463075E-08 0.428E-04 1.00 27.7 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6524249 -17.7534 |
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... ... ... ... |
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94 2.0000 -0.3824444 -10.4068 |
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95 2.0000 -0.3797231 -10.3328 |
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96 2.0000 -0.3745575 -10.1922 |
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97 2.0000 -0.3661517 -9.9635 |
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98 2.0000 -0.3626338 -9.8678 |
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99 2.0000 -0.3448281 -9.3833 |
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100 2.0000 -0.3215457 -8.7497 (HOMO) |
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101 -0.2849157 -7.7530 (LUMO) |
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102 -0.2494749 -6.7886 |
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103 -0.2432939 -6.6204 |
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104 -0.2303785 -6.2689 |
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105 -0.2277249 -6.1967 |
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... ... ... |
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200 0.7566101 20.5884 |
|
------------------------------------------------------------- |
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HL-Gap 0.0366300 Eh 0.9968 eV |
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Fermi-level -0.3032307 Eh -8.2513 eV |
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|
|
SCC (total) 0 d, 0 h, 0 min, 0.158 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.389%) |
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Dispersion ... 0 min, 0.002 sec ( 1.009%) |
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classical contributions ... 0 min, 0.000 sec ( 0.221%) |
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integral evaluation ... 0 min, 0.020 sec ( 12.840%) |
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iterations ... 0 min, 0.054 sec ( 34.320%) |
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molecular gradient ... 0 min, 0.080 sec ( 50.695%) |
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printout ... 0 min, 0.001 sec ( 0.517%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.474889497917 Eh :: |
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:: gradient norm 0.133223097153 Eh/a0 :: |
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:: HOMO-LUMO gap 0.996751940656 eV :: |
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::.................................................:: |
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:: SCC energy -108.394135240633 Eh :: |
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:: -> isotropic ES 0.005907190744 Eh :: |
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:: -> anisotropic ES 0.012175736888 Eh :: |
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:: -> anisotropic XC 0.047840250707 Eh :: |
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:: -> dispersion -0.113606786035 Eh :: |
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:: repulsion energy 1.919142449771 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.474889497917 Eh | |
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| GRADIENT NORM 0.133223097153 Eh/α | |
|
| HOMO-LUMO GAP 0.996751940656 eV | |
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------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:40.335 |
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------------------------------------------------------------------------ |
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total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.187 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.186 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.158 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.158 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.474889497920 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.474889498 Eh |
|
Current gradient norm .... 0.133223097 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.015025972 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.299076647 -0.022603520 0.001843130 0.008346441 0.008880561 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 2.725861489 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0393452892 RMS(Int)= 0.3875245859 |
|
Iter 1: RMS(Cart)= 0.0006865126 RMS(Int)= 0.0002861142 |
|
Iter 2: RMS(Cart)= 0.0000233238 RMS(Int)= 0.0000099920 |
|
Iter 3: RMS(Cart)= 0.0000009652 RMS(Int)= 0.0000004521 |
|
Iter 4: RMS(Cart)= 0.0000000364 RMS(Int)= 0.0000000175 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0047300632 0.0000050000 NO |
|
RMS gradient 0.0043420252 0.0001000000 NO |
|
MAX gradient 0.0305850258 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0706873290 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0048 Max(Angles) 0.72 |
|
Max(Dihed) 4.05 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3291 -0.002269 0.0003 1.3293 |
|
2. B(C 2,C 1) 1.4969 0.000233 -0.0000 1.4969 |
|
3. B(C 3,C 2) 1.5208 -0.003440 0.0003 1.5212 |
|
4. B(C 4,C 3) 1.5248 0.001385 0.0010 1.5258 |
|
5. B(C 5,C 4) 1.5194 0.001440 0.0007 1.5201 |
|
6. B(C 6,C 5) 1.4315 0.004268 -0.0048 1.4267 |
|
7. B(C 7,C 6) 1.4908 -0.008013 0.0037 1.4945 |
|
8. B(C 8,C 7) 1.5325 -0.003598 0.0006 1.5330 |
|
9. B(C 9,C 8) 1.5396 0.003582 -0.0004 1.5392 |
|
10. B(C 10,C 9) 1.4980 -0.004633 -0.0008 1.4973 |
|
11. B(C 11,C 10) 1.4093 0.024181 -0.0009 1.4083 |
|
12. B(C 12,C 11) 1.5077 0.002969 -0.0001 1.5076 |
|
13. B(C 13,C 12) 1.5267 -0.000054 0.0001 1.5268 |
|
14. B(C 14,C 13) 1.4980 -0.001363 -0.0001 1.4979 |
|
15. B(C 15,C 14) 1.3861 0.004782 -0.0003 1.3858 |
|
16. B(C 16,C 15) 1.3793 -0.006470 0.0006 1.3799 |
|
17. B(C 17,C 16) 1.3854 0.003583 -0.0004 1.3849 |
|
18. B(C 18,C 17) 1.5013 -0.000911 -0.0000 1.5012 |
|
19. B(C 19,C 18) 1.5269 -0.000880 -0.0008 1.5261 |
|
20. B(C 20,C 19) 1.5027 -0.000703 -0.0002 1.5025 |
|
21. B(C 21,C 20) 1.3641 -0.000835 -0.0003 1.3638 |
|
22. B(C 22,C 21) 1.4086 -0.006437 0.0010 1.4095 |
|
23. B(C 23,C 22) 1.3886 0.000458 -0.0004 1.3882 |
|
24. B(C 24,C 23) 1.3890 -0.005435 0.0005 1.3895 |
|
25. B(C 25,C 24) 1.4126 -0.001007 0.0002 1.4128 |
|
26. B(C 26,C 25) 1.3602 -0.001707 0.0002 1.3604 |
|
27. B(C 27,C 26) 1.4062 -0.000655 0.0002 1.4064 |
|
28. B(C 27,C 0) 1.4509 -0.001878 0.0000 1.4509 |
|
29. B(C 28,C 27) 1.3952 0.001385 -0.0003 1.3949 |
|
30. B(C 29,C 28) 1.3968 -0.007247 0.0011 1.3979 |
|
31. B(C 29,C 24) 1.4270 -0.000048 0.0002 1.4272 |
|
32. B(C 30,C 29) 1.4294 0.004206 -0.0007 1.4287 |
|
33. B(C 31,C 30) 1.4171 -0.006849 0.0015 1.4185 |
|
34. B(C 32,C 31) 1.4034 -0.017029 -0.0001 1.4033 |
|
35. B(C 32,C 5) 1.3915 -0.007503 0.0001 1.3916 |
|
36. B(C 33,C 32) 1.5157 -0.001201 0.0005 1.5162 |
|
37. B(C 33,C 28) 1.5105 -0.003328 0.0002 1.5107 |
|
38. B(C 33,C 2) 1.5207 -0.005551 -0.0005 1.5202 |
|
39. B(C 34,C 31) 1.4664 0.030585 -0.0010 1.4653 |
|
40. B(C 35,C 34) 1.4212 -0.006916 0.0005 1.4217 |
|
41. B(C 35,C 10) 1.3899 -0.015653 0.0017 1.3916 |
|
42. B(C 35,C 6) 1.3937 -0.001550 -0.0007 1.3931 |
|
43. B(C 36,C 34) 1.3950 -0.008820 0.0010 1.3959 |
|
44. B(C 37,C 36) 1.4315 0.012834 -0.0009 1.4306 |
|
45. B(C 37,C 11) 1.3938 -0.016381 0.0009 1.3946 |
|
46. B(C 38,C 37) 1.4519 0.009818 -0.0005 1.4514 |
|
47. B(C 38,C 14) 1.3961 -0.005702 0.0004 1.3965 |
|
48. B(C 39,C 38) 1.4108 -0.004545 -0.0000 1.4107 |
|
49. B(C 39,C 17) 1.3980 -0.003795 0.0005 1.3986 |
|
50. B(C 40,C 39) 1.4462 0.008933 -0.0007 1.4456 |
|
51. B(C 40,C 20) 1.4102 -0.004787 0.0006 1.4107 |
|
52. B(C 41,C 40) 1.4012 0.000539 -0.0005 1.4007 |
|
53. B(C 41,C 36) 1.4343 0.005936 -0.0003 1.4341 |
|
54. B(C 42,C 41) 1.4209 0.002537 0.0004 1.4213 |
|
55. B(C 42,C 30) 1.4146 0.001865 -0.0005 1.4140 |
|
56. B(C 42,C 22) 1.4251 0.000437 0.0003 1.4254 |
|
57. B(H 43,C 0) 1.0809 -0.000115 0.0001 1.0809 |
|
58. B(H 44,C 1) 1.0789 -0.000412 0.0001 1.0789 |
|
59. B(H 45,C 2) 1.1069 0.000653 0.0002 1.1071 |
|
60. B(H 46,C 3) 1.0914 -0.001716 0.0001 1.0915 |
|
61. B(H 47,C 3) 1.0948 0.001144 -0.0001 1.0947 |
|
62. B(H 48,C 4) 1.0905 0.005329 -0.0008 1.0896 |
|
63. B(H 49,C 4) 1.0952 -0.001320 -0.0004 1.0947 |
|
64. B(H 50,C 7) 1.0904 -0.001607 0.0002 1.0907 |
|
65. B(H 51,C 7) 1.0940 0.004367 -0.0005 1.0934 |
|
66. B(H 52,C 8) 1.0919 -0.001934 0.0003 1.0922 |
|
67. B(H 53,C 8) 1.0943 0.001113 -0.0002 1.0941 |
|
68. B(H 54,C 9) 1.0984 -0.000243 0.0003 1.0987 |
|
69. B(H 55,C 9) 1.0895 -0.001238 -0.0000 1.0895 |
|
70. B(H 56,C 12) 1.0958 -0.000161 -0.0000 1.0958 |
|
71. B(H 57,C 12) 1.0909 -0.001263 0.0002 1.0911 |
|
72. B(H 58,C 13) 1.0975 0.000334 0.0000 1.0975 |
|
73. B(H 59,C 13) 1.0922 -0.000354 0.0000 1.0922 |
|
74. B(H 60,C 15) 1.0805 -0.000267 0.0000 1.0806 |
|
75. B(H 61,C 16) 1.0809 -0.000112 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0951 -0.000231 0.0002 1.0953 |
|
77. B(H 63,C 18) 1.0938 0.000103 -0.0000 1.0938 |
|
78. B(H 64,C 19) 1.0955 -0.000259 0.0003 1.0958 |
|
79. B(H 65,C 19) 1.0929 0.000187 -0.0002 1.0928 |
|
80. B(H 66,C 21) 1.0811 -0.000325 0.0000 1.0811 |
|
81. B(H 67,C 23) 1.0799 -0.000381 0.0000 1.0799 |
|
82. B(H 68,C 25) 1.0803 -0.000099 -0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0812 -0.000000 0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1028 0.001520 -0.0002 1.1026 |
|
85. A(C 1,C 0,C 27) 120.36 -0.000275 0.03 120.39 |
|
86. A(C 27,C 0,H 43) 117.86 0.000286 -0.02 117.84 |
|
87. A(C 1,C 0,H 43) 121.71 -0.000121 -0.00 121.70 |
|
88. A(C 0,C 1,C 2) 118.89 0.000867 0.01 118.90 |
|
89. A(C 0,C 1,H 44) 122.54 -0.000114 -0.03 122.51 |
|
90. A(C 2,C 1,H 44) 118.56 -0.000732 -0.00 118.55 |
|
91. A(C 33,C 2,H 45) 101.33 0.000920 -0.22 101.11 |
|
92. A(C 3,C 2,C 33) 114.01 -0.000030 0.04 114.06 |
|
93. A(C 1,C 2,H 45) 109.47 0.001023 -0.03 109.44 |
|
94. A(C 1,C 2,C 33) 109.14 -0.002495 0.22 109.35 |
|
95. A(C 1,C 2,C 3) 115.16 0.004446 0.07 115.23 |
|
96. A(C 3,C 2,H 45) 106.72 -0.004304 -0.11 106.61 |
|
97. A(C 2,C 3,C 4) 108.78 0.003550 -0.15 108.63 |
|
98. A(C 4,C 3,H 46) 113.95 -0.003169 0.16 114.11 |
|
99. A(C 2,C 3,H 47) 111.71 -0.000909 0.11 111.81 |
|
100. A(C 4,C 3,H 47) 106.36 0.000277 -0.07 106.29 |
|
101. A(C 2,C 3,H 46) 107.85 -0.000705 -0.06 107.79 |
|
102. A(H 46,C 3,H 47) 108.25 0.000892 0.03 108.28 |
|
103. A(C 3,C 4,H 48) 113.64 0.001278 0.03 113.66 |
|
104. A(C 3,C 4,H 49) 109.99 0.001723 -0.03 109.96 |
|
105. A(C 5,C 4,H 48) 118.40 0.012976 0.20 118.60 |
|
106. A(C 3,C 4,C 5) 103.37 -0.010198 -0.14 103.22 |
|
107. A(H 48,C 4,H 49) 110.34 0.001205 -0.14 110.20 |
|
108. A(C 5,C 4,H 49) 100.07 -0.008561 -0.08 99.99 |
|
109. A(C 4,C 5,C 6) 117.42 -0.008243 -0.16 117.26 |
|
110. A(C 4,C 5,C 32) 125.96 0.001798 0.47 126.43 |
|
111. A(C 6,C 5,C 32) 115.40 0.005994 0.27 115.67 |
|
112. A(C 7,C 6,C 35) 116.86 -0.000611 0.34 117.20 |
|
113. A(C 5,C 6,C 35) 120.01 0.009459 0.09 120.09 |
|
114. A(C 5,C 6,C 7) 123.10 -0.008893 -0.72 122.38 |
|
115. A(C 6,C 7,H 51) 116.02 0.010862 0.08 116.09 |
|
116. A(C 8,C 7,H 50) 109.88 0.001434 -0.23 109.65 |
|
117. A(C 6,C 7,H 50) 109.85 -0.000611 -0.26 109.59 |
|
118. A(C 6,C 7,C 8) 100.89 -0.013820 0.48 101.37 |
|
119. A(H 50,C 7,H 51) 108.81 -0.002101 -0.16 108.64 |
|
120. A(C 8,C 7,H 51) 111.14 0.003570 0.07 111.21 |
|
121. A(C 7,C 8,C 9) 112.33 0.006768 -0.13 112.20 |
|
122. A(C 9,C 8,H 52) 108.42 -0.001161 -0.13 108.30 |
|
123. A(C 7,C 8,H 52) 110.95 -0.004985 -0.00 110.95 |
|
124. A(C 9,C 8,H 53) 109.74 -0.001745 0.17 109.91 |
|
125. A(H 52,C 8,H 53) 107.54 0.001218 0.07 107.61 |
|
126. A(C 7,C 8,H 53) 107.74 -0.000299 0.03 107.78 |
|
127. A(C 8,C 9,H 55) 109.45 0.002666 0.22 109.67 |
|
128. A(C 10,C 9,H 55) 112.61 0.001357 0.05 112.67 |
|
129. A(C 8,C 9,C 10) 113.17 -0.002645 -0.12 113.05 |
|
130. A(C 10,C 9,H 54) 106.80 0.001364 -0.06 106.74 |
|
131. A(C 8,C 9,H 54) 107.33 -0.003130 -0.20 107.13 |
|
132. A(H 54,C 9,H 55) 107.12 0.000231 0.07 107.19 |
|
133. A(C 11,C 10,C 35) 118.49 -0.002627 -0.12 118.37 |
|
134. A(C 9,C 10,C 35) 116.26 -0.010282 -0.08 116.18 |
|
135. A(C 9,C 10,C 11) 125.20 0.012842 0.05 125.26 |
|
136. A(C 10,C 11,C 37) 119.09 -0.004592 -0.05 119.04 |
|
137. A(C 12,C 11,C 37) 120.77 -0.000785 -0.01 120.76 |
|
138. A(C 10,C 11,C 12) 117.11 0.004161 -0.18 116.94 |
|
139. A(H 56,C 12,H 57) 107.40 0.001006 -0.01 107.39 |
|
140. A(C 13,C 12,H 57) 107.86 -0.001603 -0.02 107.85 |
|
141. A(C 11,C 12,C 13) 115.62 0.000838 0.03 115.65 |
|
142. A(C 11,C 12,H 57) 110.13 0.001193 -0.03 110.11 |
|
143. A(C 13,C 12,H 56) 109.26 -0.000570 0.02 109.28 |
|
144. A(C 11,C 12,H 56) 106.28 -0.000799 0.00 106.28 |
|
145. A(C 12,C 13,C 14) 115.06 -0.000585 0.01 115.07 |
|
146. A(H 58,C 13,H 59) 106.54 -0.000141 0.00 106.54 |
|
147. A(C 12,C 13,H 59) 108.76 0.000027 -0.01 108.75 |
|
148. A(C 14,C 13,H 59) 109.85 0.000560 0.05 109.89 |
|
149. A(C 14,C 13,H 58) 106.48 -0.000276 -0.03 106.46 |
|
150. A(C 12,C 13,H 58) 109.82 0.000442 -0.02 109.80 |
|
151. A(C 13,C 14,C 15) 118.18 -0.000469 0.06 118.23 |
|
152. A(C 15,C 14,C 38) 119.89 0.000887 -0.00 119.89 |
|
153. A(C 13,C 14,C 38) 121.85 -0.000396 -0.05 121.80 |
|
154. A(C 14,C 15,C 16) 120.56 -0.001324 0.01 120.57 |
|
155. A(C 16,C 15,H 60) 120.14 0.000788 -0.00 120.13 |
|
156. A(C 14,C 15,H 60) 119.30 0.000533 -0.01 119.29 |
|
157. A(C 15,C 16,H 61) 120.09 0.000907 -0.00 120.09 |
|
158. A(C 17,C 16,H 61) 119.21 0.000100 0.02 119.23 |
|
159. A(C 15,C 16,C 17) 120.67 -0.001016 -0.02 120.65 |
|
160. A(C 18,C 17,C 39) 122.89 0.001582 -0.20 122.69 |
|
161. A(C 16,C 17,C 39) 119.56 0.000678 -0.00 119.56 |
|
162. A(C 16,C 17,C 18) 117.53 -0.002259 0.19 117.72 |
|
163. A(C 19,C 18,H 62) 110.33 0.000726 0.06 110.39 |
|
164. A(C 19,C 18,H 63) 108.94 -0.000155 -0.01 108.93 |
|
165. A(H 62,C 18,H 63) 106.34 -0.000203 0.05 106.39 |
|
166. A(C 17,C 18,H 63) 107.87 -0.000139 0.14 108.01 |
|
167. A(C 17,C 18,H 62) 107.82 -0.000162 0.09 107.91 |
|
168. A(C 17,C 18,C 19) 115.16 -0.000096 -0.29 114.87 |
|
169. A(C 20,C 19,H 65) 108.59 0.000389 0.19 108.78 |
|
170. A(C 20,C 19,H 64) 107.12 -0.000312 0.01 107.13 |
|
171. A(C 18,C 19,C 20) 115.29 -0.000424 -0.25 115.05 |
|
172. A(C 18,C 19,H 64) 109.29 0.000192 -0.01 109.28 |
|
173. A(H 64,C 19,H 65) 106.22 -0.000437 0.05 106.27 |
|
174. A(C 18,C 19,H 65) 109.92 0.000559 0.02 109.94 |
|
175. A(C 19,C 20,C 21) 117.36 -0.004335 0.19 117.55 |
|
176. A(C 21,C 20,C 40) 119.78 0.001736 -0.00 119.78 |
|
177. A(C 19,C 20,C 40) 122.80 0.002592 -0.21 122.60 |
|
178. A(C 20,C 21,C 22) 122.08 -0.000097 -0.05 122.03 |
|
179. A(C 22,C 21,H 66) 118.21 0.000257 0.02 118.23 |
|
180. A(C 20,C 21,H 66) 119.71 -0.000163 0.03 119.74 |
|
181. A(C 21,C 22,C 23) 120.11 -0.004404 0.03 120.14 |
|
182. A(C 23,C 22,C 42) 120.82 0.003862 -0.04 120.78 |
|
183. A(C 21,C 22,C 42) 119.00 0.000509 0.02 119.02 |
|
184. A(C 22,C 23,C 24) 120.60 -0.001150 0.00 120.60 |
|
185. A(C 24,C 23,H 67) 119.84 0.000747 0.02 119.86 |
|
186. A(C 22,C 23,H 67) 119.44 0.000322 0.02 119.47 |
|
187. A(C 23,C 24,C 29) 119.58 -0.000090 -0.01 119.58 |
|
188. A(C 23,C 24,C 25) 120.77 -0.001232 0.01 120.79 |
|
189. A(C 25,C 24,C 29) 119.49 0.001231 -0.00 119.48 |
|
190. A(C 24,C 25,C 26) 120.42 -0.001007 0.01 120.43 |
|
191. A(C 26,C 25,H 68) 120.97 0.000397 -0.00 120.96 |
|
192. A(C 24,C 25,H 68) 118.54 0.000560 -0.00 118.54 |
|
193. A(C 25,C 26,C 27) 120.48 -0.000379 0.01 120.49 |
|
194. A(C 27,C 26,H 69) 119.24 0.001135 -0.01 119.24 |
|
195. A(C 25,C 26,H 69) 120.27 -0.000761 -0.00 120.27 |
|
196. A(C 26,C 27,C 28) 119.54 -0.000643 0.01 119.55 |
|
197. A(C 0,C 27,C 28) 118.83 -0.003627 0.05 118.88 |
|
198. A(C 0,C 27,C 26) 121.63 0.004256 -0.07 121.56 |
|
199. A(C 29,C 28,C 33) 121.47 -0.003311 -0.09 121.38 |
|
200. A(C 27,C 28,C 33) 117.64 0.001893 0.13 117.77 |
|
201. A(C 27,C 28,C 29) 120.69 0.001186 -0.00 120.69 |
|
202. A(C 28,C 29,C 30) 120.87 -0.001816 0.00 120.87 |
|
203. A(C 24,C 29,C 30) 120.28 0.002350 0.00 120.28 |
|
204. A(C 24,C 29,C 28) 118.32 -0.000846 -0.00 118.31 |
|
205. A(C 31,C 30,C 42) 119.72 -0.001935 -0.01 119.71 |
|
206. A(C 29,C 30,C 42) 118.59 -0.002686 0.00 118.59 |
|
207. A(C 29,C 30,C 31) 120.98 0.004537 0.01 120.99 |
|
208. A(C 32,C 31,C 34) 121.42 0.004644 -0.10 121.32 |
|
209. A(C 30,C 31,C 34) 118.00 0.000753 0.02 118.02 |
|
210. A(C 30,C 31,C 32) 119.75 -0.005674 0.00 119.75 |
|
211. A(C 31,C 32,C 33) 122.89 0.006462 -0.06 122.84 |
|
212. A(C 5,C 32,C 33) 118.99 0.004077 0.23 119.21 |
|
213. A(C 5,C 32,C 31) 112.36 -0.013826 -0.08 112.28 |
|
214. A(C 28,C 33,C 32) 112.87 -0.000140 0.00 112.88 |
|
215. A(C 2,C 33,C 32) 108.06 -0.003467 -0.25 107.82 |
|
216. A(C 2,C 33,C 28) 106.50 -0.001752 0.10 106.61 |
|
217. A(C 32,C 33,H 70) 108.82 -0.000957 -0.08 108.74 |
|
218. A(C 28,C 33,H 70) 107.84 0.001886 -0.08 107.75 |
|
219. A(C 2,C 33,H 70) 112.81 0.004569 0.31 113.12 |
|
220. A(C 35,C 34,C 36) 117.15 -0.003869 0.00 117.15 |
|
221. A(C 31,C 34,C 36) 121.30 -0.002875 -0.08 121.22 |
|
222. A(C 31,C 34,C 35) 121.55 0.006765 0.04 121.59 |
|
223. A(C 10,C 35,C 34) 122.91 0.008146 -0.08 122.83 |
|
224. A(C 6,C 35,C 34) 111.04 -0.020689 0.06 111.10 |
|
225. A(C 6,C 35,C 10) 123.98 0.011721 0.13 124.11 |
|
226. A(C 37,C 36,C 41) 120.31 -0.002160 -0.01 120.30 |
|
227. A(C 34,C 36,C 41) 119.41 -0.001156 0.03 119.44 |
|
228. A(C 34,C 36,C 37) 120.05 0.003081 -0.05 119.99 |
|
229. A(C 36,C 37,C 38) 118.72 -0.000811 0.02 118.74 |
|
230. A(C 11,C 37,C 38) 121.16 0.001918 -0.02 121.14 |
|
231. A(C 11,C 37,C 36) 120.08 -0.001149 -0.03 120.05 |
|
232. A(C 37,C 38,C 39) 120.20 0.000197 -0.02 120.18 |
|
233. A(C 14,C 38,C 39) 119.34 0.000556 -0.02 119.32 |
|
234. A(C 14,C 38,C 37) 120.43 -0.000775 0.03 120.46 |
|
235. A(C 38,C 39,C 40) 120.09 0.000912 -0.00 120.08 |
|
236. A(C 17,C 39,C 40) 120.06 -0.001135 -0.01 120.05 |
|
237. A(C 17,C 39,C 38) 119.80 0.000207 0.01 119.81 |
|
238. A(C 39,C 40,C 41) 119.95 0.001985 -0.00 119.95 |
|
239. A(C 20,C 40,C 41) 119.87 0.000302 0.04 119.91 |
|
240. A(C 20,C 40,C 39) 120.10 -0.002295 -0.04 120.06 |
|
241. A(C 40,C 41,C 42) 120.54 -0.002516 -0.02 120.52 |
|
242. A(C 36,C 41,C 42) 118.89 0.002568 0.01 118.89 |
|
243. A(C 36,C 41,C 40) 120.45 -0.000121 0.00 120.46 |
|
244. A(C 30,C 42,C 41) 121.98 0.002454 -0.02 121.95 |
|
245. A(C 22,C 42,C 41) 118.48 -0.000033 -0.02 118.46 |
|
246. A(C 22,C 42,C 30) 119.51 -0.002440 0.04 119.56 |
|
247. D(C 2,C 1,C 0,C 27) -0.76 0.000579 -0.20 -0.96 |
|
248. D(H 44,C 1,C 0,C 27) 178.33 0.002157 -0.21 178.11 |
|
249. D(H 44,C 1,C 0,H 43) -4.76 -0.000310 -0.11 -4.87 |
|
250. D(C 2,C 1,C 0,H 43) 176.15 -0.001887 -0.10 176.06 |
|
251. D(C 3,C 2,C 1,H 44) -8.76 0.003455 0.17 -8.59 |
|
252. D(C 33,C 2,C 1,C 0) 40.65 0.003519 -0.14 40.52 |
|
253. D(C 33,C 2,C 1,H 44) -138.47 0.002000 -0.12 -138.59 |
|
254. D(H 45,C 2,C 1,H 44) 111.45 0.001668 0.04 111.49 |
|
255. D(H 45,C 2,C 1,C 0) -69.43 0.003187 0.03 -69.40 |
|
256. D(C 3,C 2,C 1,C 0) 170.36 0.004974 0.16 170.52 |
|
257. D(H 46,C 3,C 2,C 33) 167.08 -0.003408 -0.82 166.27 |
|
258. D(C 4,C 3,C 2,C 33) -68.87 -0.005534 -0.76 -69.62 |
|
259. D(C 4,C 3,C 2,C 1) 163.85 -0.006002 -1.16 162.69 |
|
260. D(H 47,C 3,C 2,C 33) 48.24 -0.003522 -0.87 47.36 |
|
261. D(H 46,C 3,C 2,C 1) 39.80 -0.003876 -1.22 38.58 |
|
262. D(H 47,C 3,C 2,H 45) 159.24 -0.004983 -1.19 158.05 |
|
263. D(C 4,C 3,C 2,H 45) 42.14 -0.006995 -1.08 41.06 |
|
264. D(H 47,C 3,C 2,C 1) -79.04 -0.003990 -1.28 -80.32 |
|
265. D(H 46,C 3,C 2,H 45) -81.91 -0.004869 -1.14 -83.05 |
|
266. D(H 48,C 4,C 3,C 2) -72.71 -0.004184 -0.38 -73.09 |
|
267. D(C 5,C 4,C 3,C 2) 56.91 0.005497 -0.19 56.72 |
|
268. D(H 48,C 4,C 3,H 47) 166.83 -0.005181 -0.38 166.45 |
|
269. D(H 49,C 4,C 3,C 2) 163.03 -0.008054 -0.26 162.77 |
|
270. D(H 49,C 4,C 3,H 46) -76.62 -0.008492 -0.34 -76.95 |
|
271. D(H 49,C 4,C 3,H 47) 42.57 -0.009051 -0.26 42.30 |
|
272. D(C 5,C 4,C 3,H 46) 177.26 0.005060 -0.26 177.00 |
|
273. D(C 5,C 4,C 3,H 47) -63.55 0.004500 -0.19 -63.74 |
|
274. D(H 48,C 4,C 3,H 46) 47.65 -0.004622 -0.45 47.19 |
|
275. D(C 6,C 5,C 4,H 48) -81.23 -0.000955 -0.69 -81.92 |
|
276. D(C 6,C 5,C 4,H 49) 38.59 0.001019 -0.87 37.72 |
|
277. D(C 6,C 5,C 4,C 3) 152.11 -0.003047 -0.79 151.32 |
|
278. D(C 32,C 5,C 4,H 48) 85.54 -0.002720 1.47 87.01 |
|
279. D(C 32,C 5,C 4,H 49) -154.63 -0.000746 1.29 -153.35 |
|
280. D(C 32,C 5,C 4,C 3) -41.11 -0.004812 1.36 -39.75 |
|
281. D(C 35,C 6,C 5,C 4) 114.77 -0.021396 2.54 117.31 |
|
282. D(C 35,C 6,C 5,C 32) -53.40 -0.019500 0.52 -52.88 |
|
283. D(C 7,C 6,C 5,C 4) -62.91 -0.020049 4.05 -58.86 |
|
284. D(C 7,C 6,C 5,C 32) 128.91 -0.018154 2.03 130.94 |
|
285. D(H 51,C 7,C 6,C 35) 65.86 -0.002472 2.20 68.07 |
|
286. D(H 50,C 7,C 6,C 5) 7.50 0.001389 0.39 7.89 |
|
287. D(C 8,C 7,C 6,C 35) -54.30 -0.002987 1.76 -52.55 |
|
288. D(C 8,C 7,C 6,C 5) 123.45 -0.004067 0.33 123.78 |
|
289. D(H 51,C 7,C 6,C 5) -116.38 -0.003552 0.77 -115.61 |
|
290. D(H 50,C 7,C 6,C 35) -170.25 0.002469 1.82 -168.43 |
|
291. D(H 53,C 8,C 7,H 51) -178.77 -0.003304 -0.75 -179.52 |
|
292. D(H 53,C 8,C 7,H 50) 60.74 -0.003931 -0.43 60.31 |
|
293. D(H 52,C 8,C 7,H 51) 63.76 -0.001807 -0.86 62.90 |
|
294. D(H 52,C 8,C 7,C 6) -172.65 0.004548 -0.44 -173.10 |
|
295. D(H 52,C 8,C 7,H 50) -56.73 -0.002434 -0.54 -57.27 |
|
296. D(C 9,C 8,C 7,H 51) -57.78 -0.001483 -0.60 -58.38 |
|
297. D(H 53,C 8,C 7,C 6) -55.18 0.003051 -0.33 -55.51 |
|
298. D(C 9,C 8,C 7,H 50) -178.27 -0.002111 -0.28 -178.55 |
|
299. D(C 9,C 8,C 7,C 6) 65.81 0.004872 -0.18 65.63 |
|
300. D(H 55,C 9,C 8,H 53) -45.54 -0.001524 -1.55 -47.09 |
|
301. D(H 55,C 9,C 8,C 7) -165.37 -0.004356 -1.62 -166.99 |
|
302. D(H 55,C 9,C 8,H 52) 71.65 -0.001704 -1.44 70.21 |
|
303. D(H 54,C 9,C 8,H 52) -44.27 -0.001655 -1.53 -45.80 |
|
304. D(H 54,C 9,C 8,H 53) -161.47 -0.001475 -1.63 -163.10 |
|
305. D(C 10,C 9,C 8,H 53) 80.95 0.000390 -1.38 79.57 |
|
306. D(H 54,C 9,C 8,C 7) 78.70 -0.004307 -1.70 77.00 |
|
307. D(C 10,C 9,C 8,H 52) -161.85 0.000210 -1.28 -163.13 |
|
308. D(C 10,C 9,C 8,C 7) -38.88 -0.002442 -1.45 -40.33 |
|
309. D(C 11,C 10,C 9,C 8) 177.28 -0.004449 1.57 178.85 |
|
310. D(C 11,C 10,C 9,H 54) 59.39 0.000017 1.89 61.28 |
|
311. D(C 35,C 10,C 9,H 55) 119.80 -0.003997 1.90 121.70 |
|
312. D(C 35,C 10,C 9,C 8) -5.00 -0.006575 1.65 -3.35 |
|
313. D(C 11,C 10,C 9,H 55) -57.92 -0.001870 1.82 -56.10 |
|
314. D(C 35,C 10,C 9,H 54) -122.89 -0.002109 1.97 -120.92 |
|
315. D(C 37,C 11,C 10,C 35) -11.94 -0.001749 -0.60 -12.54 |
|
316. D(C 37,C 11,C 10,C 9) 165.73 -0.004067 -0.52 165.21 |
|
317. D(C 12,C 11,C 10,C 35) -172.42 0.002151 -0.08 -172.51 |
|
318. D(C 12,C 11,C 10,C 9) 5.25 -0.000167 -0.01 5.24 |
|
319. D(H 57,C 12,C 11,C 37) 143.37 0.000217 -0.34 143.04 |
|
320. D(H 57,C 12,C 11,C 10) -56.49 -0.004513 -0.86 -57.35 |
|
321. D(H 56,C 12,C 11,C 37) -100.59 0.001563 -0.36 -100.95 |
|
322. D(H 56,C 12,C 11,C 10) 59.54 -0.003167 -0.88 58.66 |
|
323. D(C 13,C 12,C 11,C 37) 20.82 0.000776 -0.31 20.51 |
|
324. D(C 13,C 12,C 11,C 10) -179.05 -0.003954 -0.83 -179.88 |
|
325. D(H 59,C 13,C 12,H 56) -30.38 -0.000675 0.27 -30.11 |
|
326. D(H 58,C 13,C 12,H 57) -30.15 -0.000760 0.27 -29.88 |
|
327. D(H 58,C 13,C 12,H 56) -146.60 -0.000767 0.28 -146.32 |
|
328. D(H 58,C 13,C 12,C 11) 93.61 0.000133 0.24 93.85 |
|
329. D(H 59,C 13,C 12,C 11) -150.17 0.000225 0.23 -149.94 |
|
330. D(C 14,C 13,C 12,H 57) -150.24 -0.000331 0.31 -149.93 |
|
331. D(C 14,C 13,C 12,H 56) 93.31 -0.000338 0.32 93.63 |
|
332. D(H 59,C 13,C 12,H 57) 86.08 -0.000669 0.26 86.33 |
|
333. D(C 14,C 13,C 12,C 11) -26.49 0.000562 0.28 -26.21 |
|
334. D(C 38,C 14,C 13,H 58) -102.76 -0.001722 -0.16 -102.92 |
|
335. D(C 38,C 14,C 13,H 59) 142.26 -0.001685 -0.18 142.08 |
|
336. D(C 15,C 14,C 13,H 58) 74.00 -0.001230 -0.09 73.91 |
|
337. D(C 15,C 14,C 13,H 59) -40.98 -0.001193 -0.10 -41.09 |
|
338. D(C 38,C 14,C 13,C 12) 19.16 -0.001734 -0.20 18.95 |
|
339. D(C 15,C 14,C 13,C 12) -164.09 -0.001242 -0.13 -164.21 |
|
340. D(H 60,C 15,C 14,C 38) 179.72 0.000156 -0.03 179.69 |
|
341. D(H 60,C 15,C 14,C 13) 2.90 -0.000283 -0.10 2.80 |
|
342. D(C 16,C 15,C 14,C 38) -1.23 -0.000002 -0.16 -1.39 |
|
343. D(C 16,C 15,C 14,C 13) -178.06 -0.000441 -0.23 -178.28 |
|
344. D(H 61,C 16,C 15,C 14) -178.86 -0.000212 0.11 -178.75 |
|
345. D(C 17,C 16,C 15,H 60) -177.74 -0.000094 0.01 -177.72 |
|
346. D(C 17,C 16,C 15,C 14) 3.23 0.000068 0.14 3.37 |
|
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000374 -0.01 0.16 |
|
348. D(C 39,C 17,C 16,H 61) -179.08 0.000084 0.09 -178.99 |
|
349. D(C 39,C 17,C 16,C 15) -1.15 -0.000176 0.06 -1.08 |
|
350. D(C 18,C 17,C 16,H 61) 2.60 0.000021 0.26 2.86 |
|
351. D(C 18,C 17,C 16,C 15) -179.47 -0.000240 0.24 -179.23 |
|
352. D(H 63,C 18,C 17,C 39) 141.72 -0.000556 2.03 143.75 |
|
353. D(H 62,C 18,C 17,C 39) -103.81 -0.000943 2.19 -101.62 |
|
354. D(H 62,C 18,C 17,C 16) 74.46 -0.000896 2.00 76.46 |
|
355. D(H 63,C 18,C 17,C 16) -40.01 -0.000510 1.84 -38.17 |
|
356. D(C 19,C 18,C 17,C 39) 19.84 -0.000187 2.13 21.97 |
|
357. D(C 19,C 18,C 17,C 16) -161.90 -0.000140 1.95 -159.95 |
|
358. D(H 65,C 19,C 18,H 63) 93.64 0.000573 -3.07 90.57 |
|
359. D(H 65,C 19,C 18,C 17) -145.05 0.000209 -3.10 -148.16 |
|
360. D(H 64,C 19,C 18,H 63) -22.56 0.000672 -3.14 -25.70 |
|
361. D(H 64,C 19,C 18,H 62) -138.95 0.000597 -3.22 -142.17 |
|
362. D(H 64,C 19,C 18,C 17) 98.74 0.000308 -3.17 95.57 |
|
363. D(C 20,C 19,C 18,H 63) -143.25 0.001225 -2.98 -146.23 |
|
364. D(H 65,C 19,C 18,H 62) -22.74 0.000498 -3.15 -25.89 |
|
365. D(C 20,C 19,C 18,H 62) 100.37 0.001149 -3.06 97.31 |
|
366. D(C 20,C 19,C 18,C 17) -21.94 0.000861 -3.01 -24.96 |
|
367. D(C 40,C 20,C 19,H 65) 137.81 0.000330 2.50 140.31 |
|
368. D(C 40,C 20,C 19,H 64) -107.87 -0.000147 2.66 -105.21 |
|
369. D(C 40,C 20,C 19,C 18) 13.99 -0.000412 2.50 16.49 |
|
370. D(C 21,C 20,C 19,H 65) -44.91 0.000180 2.12 -42.79 |
|
371. D(C 21,C 20,C 19,H 64) 69.42 -0.000297 2.28 71.69 |
|
372. D(C 21,C 20,C 19,C 18) -168.72 -0.000562 2.12 -166.60 |
|
373. D(C 22,C 21,C 20,C 19) 179.55 -0.000803 0.52 180.07 |
|
374. D(H 66,C 21,C 20,C 40) 177.67 -0.000676 0.02 177.69 |
|
375. D(H 66,C 21,C 20,C 19) 0.30 -0.000562 0.38 0.69 |
|
376. D(C 22,C 21,C 20,C 40) -3.08 -0.000917 0.15 -2.93 |
|
377. D(C 42,C 22,C 21,H 66) -175.86 0.000541 0.34 -175.52 |
|
378. D(C 42,C 22,C 21,C 20) 4.88 0.000782 0.20 5.09 |
|
379. D(C 23,C 22,C 21,H 66) 7.15 0.001128 0.24 7.38 |
|
380. D(C 23,C 22,C 21,C 20) -172.11 0.001369 0.10 -172.01 |
|
381. D(H 67,C 23,C 22,C 42) 179.61 0.000407 0.42 180.04 |
|
382. D(H 67,C 23,C 22,C 21) -3.45 -0.000299 0.53 -2.92 |
|
383. D(C 24,C 23,C 22,C 42) -4.43 -0.000880 0.05 -4.37 |
|
384. D(C 24,C 23,C 22,C 21) 172.51 -0.001586 0.16 172.67 |
|
385. D(C 29,C 24,C 23,H 67) -176.62 -0.000159 -0.25 -176.87 |
|
386. D(C 29,C 24,C 23,C 22) 7.44 0.001151 0.11 7.55 |
|
387. D(C 25,C 24,C 23,H 67) 8.05 0.001077 -0.32 7.72 |
|
388. D(C 25,C 24,C 23,C 22) -167.90 0.002386 0.03 -167.86 |
|
389. D(H 68,C 25,C 24,C 29) 174.84 -0.000793 0.06 174.90 |
|
390. D(H 68,C 25,C 24,C 23) -9.82 -0.002088 0.14 -9.69 |
|
391. D(C 26,C 25,C 24,C 29) -8.00 -0.001933 0.14 -7.87 |
|
392. D(C 26,C 25,C 24,C 23) 167.33 -0.003228 0.22 167.55 |
|
393. D(H 69,C 26,C 25,H 68) 4.03 0.000679 0.06 4.09 |
|
394. D(H 69,C 26,C 25,C 24) -173.05 0.001843 -0.02 -173.07 |
|
395. D(C 27,C 26,C 25,H 68) -176.58 0.000032 0.12 -176.46 |
|
396. D(C 27,C 26,C 25,C 24) 6.33 0.001196 0.04 6.37 |
|
397. D(C 28,C 27,C 26,H 69) -177.88 -0.000105 -0.14 -178.01 |
|
398. D(C 28,C 27,C 26,C 25) 2.73 0.000547 -0.19 2.54 |
|
399. D(C 0,C 27,C 26,H 69) 3.02 0.000896 -0.43 2.59 |
|
400. D(C 0,C 27,C 26,C 25) -176.37 0.001548 -0.49 -176.86 |
|
401. D(C 28,C 27,C 0,H 43) 164.78 0.000509 0.17 164.95 |
|
402. D(C 28,C 27,C 0,C 1) -18.19 -0.001876 0.27 -17.92 |
|
403. D(C 26,C 27,C 0,H 43) -16.11 -0.000459 0.46 -15.65 |
|
404. D(C 26,C 27,C 0,C 1) 160.92 -0.002844 0.57 161.48 |
|
405. D(C 33,C 28,C 27,C 26) 174.90 0.000797 -0.21 174.69 |
|
406. D(C 33,C 28,C 27,C 0) -5.97 -0.000105 0.08 -5.89 |
|
407. D(C 29,C 28,C 27,C 26) -10.22 -0.002271 0.17 -10.05 |
|
408. D(C 29,C 28,C 27,C 0) 168.90 -0.003173 0.46 169.36 |
|
409. D(C 30,C 29,C 28,C 33) 11.42 0.000944 0.35 11.77 |
|
410. D(C 30,C 29,C 28,C 27) -163.25 0.003849 -0.05 -163.30 |
|
411. D(C 24,C 29,C 28,C 33) -176.93 -0.001284 0.42 -176.51 |
|
412. D(C 24,C 29,C 28,C 27) 8.40 0.001622 0.01 8.41 |
|
413. D(C 30,C 29,C 24,C 25) 172.32 -0.002104 -0.09 172.24 |
|
414. D(C 30,C 29,C 24,C 23) -3.07 -0.000769 -0.18 -3.25 |
|
415. D(C 28,C 29,C 24,C 25) 0.62 0.000469 -0.15 0.48 |
|
416. D(C 28,C 29,C 24,C 23) -174.77 0.001803 -0.24 -175.01 |
|
417. D(C 42,C 30,C 29,C 28) 167.24 -0.002722 0.15 167.38 |
|
418. D(C 42,C 30,C 29,C 24) -4.25 -0.000176 0.09 -4.16 |
|
419. D(C 31,C 30,C 29,C 28) -3.09 -0.001954 0.25 -2.83 |
|
420. D(C 31,C 30,C 29,C 24) -174.57 0.000591 0.19 -174.38 |
|
421. D(C 34,C 31,C 30,C 42) -3.73 -0.000789 -0.16 -3.89 |
|
422. D(C 34,C 31,C 30,C 29) 166.49 -0.001627 -0.25 166.24 |
|
423. D(C 32,C 31,C 30,C 42) -173.42 0.000403 0.07 -173.35 |
|
424. D(C 32,C 31,C 30,C 29) -3.21 -0.000436 -0.01 -3.22 |
|
425. D(C 33,C 32,C 31,C 34) -168.22 0.004970 -0.61 -168.83 |
|
426. D(C 33,C 32,C 31,C 30) 1.11 0.003277 -0.85 0.27 |
|
427. D(C 5,C 32,C 31,C 34) -15.34 -0.001687 -0.22 -15.56 |
|
428. D(C 5,C 32,C 31,C 30) 154.00 -0.003380 -0.46 153.54 |
|
429. D(C 33,C 32,C 5,C 6) -165.52 0.000033 0.33 -165.19 |
|
430. D(C 33,C 32,C 5,C 4) 27.47 0.003409 -1.85 25.62 |
|
431. D(C 31,C 32,C 5,C 6) 40.43 0.005425 0.08 40.50 |
|
432. D(C 31,C 32,C 5,C 4) -126.58 0.008800 -2.10 -128.69 |
|
433. D(H 70,C 33,C 32,C 5) 95.45 0.006338 1.20 96.65 |
|
434. D(C 28,C 33,C 32,C 31) 6.32 -0.003551 1.34 7.65 |
|
435. D(C 28,C 33,C 32,C 5) -144.87 0.007969 1.03 -143.84 |
|
436. D(C 2,C 33,C 32,C 5) -27.37 0.003487 1.02 -26.35 |
|
437. D(H 70,C 33,C 28,C 29) 107.74 0.001631 -1.22 106.52 |
|
438. D(H 70,C 33,C 28,C 27) -77.43 -0.001215 -0.83 -78.26 |
|
439. D(C 32,C 33,C 28,C 29) -12.50 0.001638 -1.07 -13.57 |
|
440. D(C 32,C 33,C 28,C 27) 162.33 -0.001208 -0.67 161.66 |
|
441. D(C 2,C 33,C 28,C 29) -130.92 0.007081 -0.85 -131.77 |
|
442. D(C 2,C 33,C 28,C 27) 43.91 0.004236 -0.45 43.46 |
|
443. D(H 70,C 33,C 2,H 45) 174.27 0.000204 0.54 174.81 |
|
444. D(H 70,C 33,C 2,C 3) -71.49 -0.004323 0.28 -71.21 |
|
445. D(H 70,C 33,C 2,C 1) 58.84 -0.000424 0.60 59.44 |
|
446. D(C 32,C 33,C 2,H 45) -65.37 -0.000494 0.47 -64.91 |
|
447. D(C 32,C 33,C 2,C 3) 48.86 -0.005021 0.21 49.07 |
|
448. D(C 2,C 33,C 32,C 31) 123.82 -0.008033 1.32 125.15 |
|
449. D(C 32,C 33,C 2,C 1) 179.19 -0.001122 0.53 179.73 |
|
450. D(C 28,C 33,C 2,H 45) 56.16 -0.003548 0.40 56.57 |
|
451. D(C 28,C 33,C 2,C 3) 170.40 -0.008075 0.15 170.55 |
|
452. D(H 70,C 33,C 32,C 31) -113.36 -0.005182 1.50 -111.86 |
|
453. D(C 28,C 33,C 2,C 1) -59.27 -0.004176 0.47 -58.80 |
|
454. D(C 36,C 34,C 31,C 32) 178.66 -0.001022 0.07 178.74 |
|
455. D(C 36,C 34,C 31,C 30) 9.15 0.001316 0.30 9.45 |
|
456. D(C 35,C 34,C 31,C 32) -2.14 0.000774 0.18 -1.95 |
|
457. D(C 35,C 34,C 31,C 30) -171.66 0.003111 0.41 -171.24 |
|
458. D(C 10,C 35,C 34,C 31) -170.08 0.000323 0.05 -170.04 |
|
459. D(C 6,C 35,C 34,C 36) 173.37 0.000440 0.44 173.81 |
|
460. D(C 6,C 35,C 34,C 31) -5.85 -0.001288 0.34 -5.51 |
|
461. D(C 34,C 35,C 10,C 11) -1.26 -0.001845 0.25 -1.01 |
|
462. D(C 34,C 35,C 10,C 9) -179.14 -0.000256 0.18 -178.96 |
|
463. D(C 6,C 35,C 10,C 11) -163.45 0.005083 -0.08 -163.53 |
|
464. D(C 6,C 35,C 10,C 9) 18.67 0.006672 -0.15 18.52 |
|
465. D(C 34,C 35,C 6,C 7) -149.54 0.004801 -2.03 -151.57 |
|
466. D(C 34,C 35,C 6,C 5) 32.63 0.006273 -0.69 31.94 |
|
467. D(C 10,C 35,C 6,C 7) 14.49 0.002416 -1.79 12.70 |
|
468. D(C 10,C 35,C 34,C 36) 9.15 0.002051 0.14 9.29 |
|
469. D(C 10,C 35,C 6,C 5) -163.34 0.003889 -0.45 -163.79 |
|
470. D(C 41,C 36,C 34,C 35) 170.55 -0.002633 -0.39 170.16 |
|
471. D(C 41,C 36,C 34,C 31) -10.22 -0.000831 -0.29 -10.51 |
|
472. D(C 37,C 36,C 34,C 35) -3.91 0.000258 -0.17 -4.08 |
|
473. D(C 37,C 36,C 34,C 31) 175.32 0.002061 -0.08 175.25 |
|
474. D(C 38,C 37,C 36,C 34) 173.38 -0.002702 -0.31 173.06 |
|
475. D(C 11,C 37,C 36,C 41) 176.57 -0.000926 -0.01 176.56 |
|
476. D(C 11,C 37,C 36,C 34) -9.03 -0.003784 -0.22 -9.25 |
|
477. D(C 38,C 37,C 11,C 12) -5.61 -0.001170 0.19 -5.43 |
|
478. D(C 38,C 37,C 11,C 10) -165.36 0.001932 0.73 -164.64 |
|
479. D(C 36,C 37,C 11,C 12) 176.85 0.000009 0.08 176.93 |
|
480. D(C 38,C 37,C 36,C 41) -1.03 0.000156 -0.10 -1.13 |
|
481. D(C 36,C 37,C 11,C 10) 17.10 0.003110 0.62 17.73 |
|
482. D(C 39,C 38,C 37,C 36) -3.81 -0.000109 0.05 -3.76 |
|
483. D(C 39,C 38,C 37,C 11) 178.63 0.001063 -0.05 178.58 |
|
484. D(C 14,C 38,C 37,C 36) 174.12 -0.000806 0.03 174.16 |
|
485. D(C 14,C 38,C 37,C 11) -3.44 0.000366 -0.06 -3.50 |
|
486. D(C 39,C 38,C 14,C 15) -2.75 -0.000180 -0.02 -2.77 |
|
487. D(C 39,C 38,C 14,C 13) 173.95 0.000276 0.06 174.02 |
|
488. D(C 37,C 38,C 14,C 15) 179.30 0.000518 -0.00 179.30 |
|
489. D(C 37,C 38,C 14,C 13) -3.99 0.000974 0.08 -3.92 |
|
490. D(C 40,C 39,C 38,C 14) -172.51 0.000570 0.14 -172.37 |
|
491. D(C 17,C 39,C 38,C 37) -177.26 -0.000578 0.20 -177.06 |
|
492. D(C 17,C 39,C 38,C 14) 4.78 0.000140 0.22 5.00 |
|
493. D(C 40,C 39,C 17,C 18) -7.32 -0.000373 -0.36 -7.68 |
|
494. D(C 40,C 39,C 17,C 16) 174.45 -0.000373 -0.17 174.28 |
|
495. D(C 38,C 39,C 17,C 18) 175.38 0.000001 -0.43 174.95 |
|
496. D(C 40,C 39,C 38,C 37) 5.44 -0.000147 0.13 5.57 |
|
497. D(C 38,C 39,C 17,C 16) -2.85 0.000001 -0.24 -3.09 |
|
498. D(C 41,C 40,C 20,C 21) -1.63 -0.000056 -0.44 -2.07 |
|
499. D(C 41,C 40,C 20,C 19) 175.59 -0.000367 -0.83 174.75 |
|
500. D(C 39,C 40,C 20,C 21) -178.52 0.000051 -0.35 -178.87 |
|
501. D(C 39,C 40,C 20,C 19) -1.30 -0.000259 -0.75 -2.04 |
|
502. D(C 41,C 40,C 39,C 38) -2.20 0.000328 -0.27 -2.47 |
|
503. D(C 41,C 40,C 39,C 17) -179.49 0.000722 -0.33 -179.83 |
|
504. D(C 20,C 40,C 39,C 38) 174.68 0.000167 -0.35 174.33 |
|
505. D(C 20,C 40,C 39,C 17) -2.61 0.000562 -0.42 -3.03 |
|
506. D(C 42,C 41,C 40,C 39) -178.66 0.000620 0.27 -178.39 |
|
507. D(C 42,C 41,C 40,C 20) 4.45 0.000861 0.36 4.81 |
|
508. D(C 36,C 41,C 40,C 39) -2.66 -0.000447 0.22 -2.45 |
|
509. D(C 36,C 41,C 40,C 20) -179.55 -0.000205 0.31 -179.25 |
|
510. D(C 42,C 41,C 36,C 37) -179.67 -0.001291 -0.09 -179.76 |
|
511. D(C 42,C 41,C 36,C 34) 5.89 0.001312 0.12 6.01 |
|
512. D(C 40,C 41,C 36,C 37) 4.27 -0.000042 -0.04 4.23 |
|
513. D(C 40,C 41,C 36,C 34) -170.17 0.002561 0.18 -169.99 |
|
514. D(C 30,C 42,C 41,C 36) -0.63 -0.000506 0.03 -0.60 |
|
515. D(C 22,C 42,C 41,C 40) -2.59 -0.000974 -0.01 -2.60 |
|
516. D(C 22,C 42,C 41,C 36) -178.65 0.000179 0.04 -178.61 |
|
517. D(C 41,C 42,C 30,C 31) -0.32 0.000785 -0.00 -0.32 |
|
518. D(C 41,C 42,C 30,C 29) -170.77 0.000898 0.09 -170.67 |
|
519. D(C 22,C 42,C 30,C 31) 177.68 0.000140 -0.02 177.66 |
|
520. D(C 22,C 42,C 30,C 29) 7.24 0.000254 0.08 7.31 |
|
521. D(C 41,C 42,C 22,C 23) 175.01 -0.000669 -0.16 174.84 |
|
522. D(C 41,C 42,C 22,C 21) -1.97 0.000179 -0.28 -2.24 |
|
523. D(C 30,C 42,C 22,C 23) -3.07 -0.000099 -0.15 -3.21 |
|
524. D(C 30,C 42,C 41,C 40) 175.43 -0.001659 -0.02 175.41 |
|
525. D(C 30,C 42,C 22,C 21) 179.96 0.000749 -0.26 179.70 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 38 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.921882 -2.252676 4.565375 |
|
C 5.849477 -1.571278 3.426229 |
|
C 7.111316 -1.045931 2.816067 |
|
C 6.965922 -0.479415 1.411834 |
|
C 8.186124 0.384051 1.105857 |
|
C 9.350273 -0.571318 1.312681 |
|
C 10.532215 -0.333738 0.549940 |
|
C 10.534310 -0.318742 -0.944064 |
|
C 11.116607 1.069709 -1.229799 |
|
C 12.578276 1.194668 -0.763255 |
|
C 12.835144 0.531613 0.555163 |
|
C 14.083306 0.472555 1.205122 |
|
C 15.219939 1.234049 0.571976 |
|
C 16.560043 1.147491 1.298527 |
|
C 16.469444 0.879664 2.769505 |
|
C 17.591418 1.114228 3.548494 |
|
C 17.573137 0.850844 4.902911 |
|
C 16.458232 0.283105 5.496718 |
|
C 16.502499 0.041061 6.977588 |
|
C 15.497702 -0.987175 7.489285 |
|
C 14.276239 -1.163367 6.632201 |
|
C 13.224131 -1.847288 7.166362 |
|
C 12.033161 -2.068917 6.445703 |
|
C 10.928255 -2.622160 7.078432 |
|
C 9.706065 -2.705473 6.422550 |
|
C 8.525862 -3.026162 7.130022 |
|
C 7.307236 -2.862039 6.547826 |
|
C 7.206795 -2.499226 5.192738 |
|
C 8.366502 -2.359155 4.430406 |
|
C 9.625292 -2.368616 5.038119 |
|
C 10.776953 -1.882201 4.346577 |
|
C 10.686712 -1.431763 3.004533 |
|
C 9.465816 -1.525197 2.319302 |
|
C 8.208882 -2.088867 2.952547 |
|
C 11.811524 -0.668991 2.456930 |
|
C 11.729767 -0.025987 1.191589 |
|
C 13.016132 -0.556093 3.152904 |
|
C 14.130674 0.108202 2.550512 |
|
C 15.317839 0.345071 3.351185 |
|
C 15.332809 -0.004416 4.717876 |
|
C 14.211652 -0.708667 5.298205 |
|
C 13.087146 -0.998559 4.515186 |
|
C 11.963949 -1.659846 5.081999 |
|
H 5.035200 -2.598303 5.077925 |
|
H 4.916224 -1.393725 2.914781 |
|
H 7.513159 -0.229407 3.446535 |
|
H 6.016836 0.057682 1.365257 |
|
H 6.950898 -1.269408 0.654226 |
|
H 8.192643 1.336208 1.635646 |
|
H 8.266300 0.551352 0.026970 |
|
H 9.509105 -0.370561 -1.312580 |
|
H 11.120807 -1.101850 -1.432274 |
|
H 11.076622 1.297840 -2.297176 |
|
H 10.495687 1.805746 -0.710517 |
|
H 13.200252 0.674918 -1.504933 |
|
H 12.876274 2.242548 -0.770543 |
|
H 14.900120 2.281098 0.526075 |
|
H 15.373434 0.894566 -0.453565 |
|
H 17.162436 0.335559 0.871458 |
|
H 17.114675 2.071874 1.122754 |
|
H 18.478904 1.523371 3.087450 |
|
H 18.445977 1.055711 5.506631 |
|
H 16.354416 1.002473 7.480912 |
|
H 17.512395 -0.290167 7.236016 |
|
H 15.985859 -1.965612 7.561108 |
|
H 15.181848 -0.727603 8.502703 |
|
H 13.289143 -2.227987 8.176118 |
|
H 11.004680 -2.924239 8.112436 |
|
H 8.612283 -3.359615 8.153880 |
|
H 6.403984 -3.000814 7.125675 |
|
H 7.961874 -3.044213 2.460574 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.190735 -4.256941 8.627308 |
|
1 C 6.0000 0 12.011 11.053910 -2.969285 6.474635 |
|
2 C 6.0000 0 12.011 13.438439 -1.976523 5.321595 |
|
3 C 6.0000 0 12.011 13.163685 -0.905962 2.667979 |
|
4 C 6.0000 0 12.011 15.469533 0.725752 2.089768 |
|
5 C 6.0000 0 12.011 17.669455 -1.079635 2.480607 |
|
6 C 6.0000 0 12.011 19.903002 -0.630674 1.039237 |
|
7 C 6.0000 0 12.011 19.906962 -0.602335 -1.784023 |
|
8 C 6.0000 0 12.011 21.007344 2.021456 -2.323983 |
|
9 C 6.0000 0 12.011 23.769497 2.257595 -1.442342 |
|
10 C 6.0000 0 12.011 24.254906 1.004602 1.049105 |
|
11 C 6.0000 0 12.011 26.613592 0.893000 2.277351 |
|
12 C 6.0000 0 12.011 28.761517 2.332014 1.080878 |
|
13 C 6.0000 0 12.011 31.293946 2.168443 2.453861 |
|
14 C 6.0000 0 12.011 31.122739 1.662324 5.233606 |
|
15 C 6.0000 0 12.011 33.242963 2.105585 6.705682 |
|
16 C 6.0000 0 12.011 33.208417 1.607862 9.265159 |
|
17 C 6.0000 0 12.011 31.101551 0.534991 10.387292 |
|
18 C 6.0000 0 12.011 31.185203 0.077595 13.185731 |
|
19 C 6.0000 0 12.011 29.286412 -1.865491 14.152698 |
|
20 C 6.0000 0 12.011 26.978181 -2.198444 12.533043 |
|
21 C 6.0000 0 12.011 24.989985 -3.490868 13.542462 |
|
22 C 6.0000 0 12.011 22.739379 -3.909687 12.180614 |
|
23 C 6.0000 0 12.011 20.651409 -4.955165 13.376298 |
|
24 C 6.0000 0 12.011 18.341804 -5.112602 12.136860 |
|
25 C 6.0000 0 12.011 16.111543 -5.718617 13.473789 |
|
26 C 6.0000 0 12.011 13.808674 -5.408471 12.373598 |
|
27 C 6.0000 0 12.011 13.618868 -4.722853 9.812852 |
|
28 C 6.0000 0 12.011 15.810397 -4.458157 8.372254 |
|
29 C 6.0000 0 12.011 18.189167 -4.476036 9.520665 |
|
30 C 6.0000 0 12.011 20.365489 -3.556844 8.213841 |
|
31 C 6.0000 0 12.011 20.194958 -2.705640 5.677745 |
|
32 C 6.0000 0 12.011 17.887800 -2.882205 4.382845 |
|
33 C 6.0000 0 12.011 15.512539 -3.947387 5.579505 |
|
34 C 6.0000 0 12.011 22.320545 -1.264210 4.642924 |
|
35 C 6.0000 0 12.011 22.166046 -0.049109 2.251776 |
|
36 C 6.0000 0 12.011 24.596926 -1.050863 5.958126 |
|
37 C 6.0000 0 12.011 26.703104 0.204472 4.819769 |
|
38 C 6.0000 0 12.011 28.946521 0.652089 6.332821 |
|
39 C 6.0000 0 12.011 28.974810 -0.008345 8.915493 |
|
40 C 6.0000 0 12.011 26.856130 -1.339186 10.012156 |
|
41 C 6.0000 0 12.011 24.731122 -1.887004 8.532465 |
|
42 C 6.0000 0 12.011 22.608587 -3.136655 9.603586 |
|
43 H 1.0000 0 1.008 9.515148 -4.910081 9.595887 |
|
44 H 1.0000 0 1.008 9.290317 -2.633759 5.508138 |
|
45 H 1.0000 0 1.008 14.197812 -0.433516 6.513007 |
|
46 H 1.0000 0 1.008 11.370172 0.109002 2.579962 |
|
47 H 1.0000 0 1.008 13.135293 -2.398833 1.236309 |
|
48 H 1.0000 0 1.008 15.481852 2.525066 3.090924 |
|
49 H 1.0000 0 1.008 15.621043 1.041905 0.050967 |
|
50 H 1.0000 0 1.008 17.969604 -0.700258 -2.480417 |
|
51 H 1.0000 0 1.008 21.015279 -2.082194 -2.706605 |
|
52 H 1.0000 0 1.008 20.931782 2.452563 -4.341033 |
|
53 H 1.0000 0 1.008 19.833974 3.412365 -1.342683 |
|
54 H 1.0000 0 1.008 24.944862 1.275411 -2.843911 |
|
55 H 1.0000 0 1.008 24.332631 4.237802 -1.456115 |
|
56 H 1.0000 0 1.008 28.157146 4.310651 0.994138 |
|
57 H 1.0000 0 1.008 29.051580 1.690484 -0.857113 |
|
58 H 1.0000 0 1.008 32.432304 0.634115 1.646817 |
|
59 H 1.0000 0 1.008 32.342049 3.915274 2.121697 |
|
60 H 1.0000 0 1.008 34.920068 2.878754 5.834435 |
|
61 H 1.0000 0 1.008 34.857844 1.995005 10.406024 |
|
62 H 1.0000 0 1.008 30.905367 1.894400 14.136876 |
|
63 H 1.0000 0 1.008 33.093631 -0.548335 13.674089 |
|
64 H 1.0000 0 1.008 30.208896 -3.714468 14.288423 |
|
65 H 1.0000 0 1.008 28.689535 -1.374970 16.067780 |
|
66 H 1.0000 0 1.008 25.112840 -4.210285 15.450623 |
|
67 H 1.0000 0 1.008 20.795831 -5.526010 15.330282 |
|
68 H 1.0000 0 1.008 16.274855 -6.348752 15.408600 |
|
69 H 1.0000 0 1.008 12.101776 -5.670716 13.465574 |
|
70 H 1.0000 0 1.008 15.045761 -5.752729 4.649810 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:41.038 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.49309902209252 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.3976466 -0.108398E+03 0.806E-02 1.04 0.0 T |
|
2 -108.3975961 0.504448E-04 0.563E-02 1.04 1.0 T |
|
3 -108.3973583 0.237886E-03 0.637E-02 1.04 1.0 T |
|
4 -108.3976717 -0.313407E-03 0.666E-03 1.04 1.8 T |
|
5 -108.3976748 -0.316166E-05 0.227E-03 1.04 5.2 T |
|
6 -108.3976752 -0.387853E-06 0.776E-04 1.04 15.3 T |
|
7 -108.3976752 -0.689933E-08 0.473E-04 1.04 25.1 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6523007 -17.7500 |
|
... ... ... ... |
|
94 2.0000 -0.3824502 -10.4070 |
|
95 2.0000 -0.3798835 -10.3372 |
|
96 2.0000 -0.3747473 -10.1974 |
|
97 2.0000 -0.3662435 -9.9660 |
|
98 2.0000 -0.3628199 -9.8728 |
|
99 2.0000 -0.3457490 -9.4083 |
|
100 2.0000 -0.3225900 -8.7781 (HOMO) |
|
101 -0.2844864 -7.7413 (LUMO) |
|
102 -0.2480540 -6.7499 |
|
103 -0.2434892 -6.6257 |
|
104 -0.2301633 -6.2631 |
|
105 -0.2277153 -6.1964 |
|
... ... ... |
|
200 0.7556513 20.5623 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0381035 Eh 1.0368 eV |
|
Fermi-level -0.3035382 Eh -8.2597 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.162 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.468%) |
|
Dispersion ... 0 min, 0.002 sec ( 0.981%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.261%) |
|
integral evaluation ... 0 min, 0.022 sec ( 13.625%) |
|
iterations ... 0 min, 0.063 sec ( 38.928%) |
|
molecular gradient ... 0 min, 0.073 sec ( 45.208%) |
|
printout ... 0 min, 0.001 sec ( 0.518%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.478931994173 Eh :: |
|
:: gradient norm 0.131265724260 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.036849998602 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.397675227730 Eh :: |
|
:: -> isotropic ES 0.005892278500 Eh :: |
|
:: -> anisotropic ES 0.012192246571 Eh :: |
|
:: -> anisotropic XC 0.047818353629 Eh :: |
|
:: -> dispersion -0.113614075962 Eh :: |
|
:: repulsion energy 1.918654788589 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.478931994173 Eh | |
|
| GRADIENT NORM 0.131265724260 Eh/α | |
|
| HOMO-LUMO GAP 1.036849998602 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:41.230 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.192 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.191 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.163 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.162 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.478931994170 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.478931994 Eh |
|
Current gradient norm .... 0.131265724 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.012048952 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.338487422 -0.027093401 0.003499908 0.008461133 0.008594727 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.406961423 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0417934929 RMS(Int)= 0.5468982835 |
|
Iter 1: RMS(Cart)= 0.0007712547 RMS(Int)= 0.0003158641 |
|
Iter 2: RMS(Cart)= 0.0000297728 RMS(Int)= 0.0000121179 |
|
Iter 3: RMS(Cart)= 0.0000014004 RMS(Int)= 0.0000006614 |
|
Iter 4: RMS(Cart)= 0.0000000622 RMS(Int)= 0.0000000315 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0040424962 0.0000050000 NO |
|
RMS gradient 0.0042603985 0.0001000000 NO |
|
MAX gradient 0.0296941853 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0704579851 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0089 Max(Angles) 0.61 |
|
Max(Dihed) 4.04 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3294 -0.001718 0.0007 1.3300 |
|
2. B(C 2,C 1) 1.4968 0.000452 0.0001 1.4969 |
|
3. B(C 3,C 2) 1.5212 -0.002967 0.0003 1.5215 |
|
4. B(C 4,C 3) 1.5258 0.002071 0.0016 1.5274 |
|
5. B(C 5,C 4) 1.5201 0.000659 0.0027 1.5228 |
|
6. B(C 6,C 5) 1.4266 0.001908 -0.0089 1.4177 |
|
7. B(C 7,C 6) 1.4941 -0.007246 0.0058 1.4999 |
|
8. B(C 8,C 7) 1.5325 -0.002817 0.0001 1.5326 |
|
9. B(C 9,C 8) 1.5394 0.004105 -0.0012 1.5382 |
|
10. B(C 10,C 9) 1.4979 -0.004011 0.0004 1.4983 |
|
11. B(C 11,C 10) 1.4085 0.023837 -0.0032 1.4053 |
|
12. B(C 12,C 11) 1.5075 0.002663 -0.0005 1.5070 |
|
13. B(C 13,C 12) 1.5268 -0.000023 0.0001 1.5270 |
|
14. B(C 14,C 13) 1.4979 -0.001289 0.0001 1.4980 |
|
15. B(C 15,C 14) 1.3859 0.004719 -0.0008 1.3851 |
|
16. B(C 16,C 15) 1.3799 -0.006172 0.0012 1.3811 |
|
17. B(C 17,C 16) 1.3849 0.003485 -0.0010 1.3839 |
|
18. B(C 18,C 17) 1.5012 -0.000861 0.0001 1.5013 |
|
19. B(C 19,C 18) 1.5260 -0.000890 -0.0012 1.5248 |
|
20. B(C 20,C 19) 1.5025 -0.000615 -0.0006 1.5019 |
|
21. B(C 21,C 20) 1.3638 -0.000598 -0.0005 1.3633 |
|
22. B(C 22,C 21) 1.4096 -0.005864 0.0020 1.4115 |
|
23. B(C 23,C 22) 1.3883 0.000547 -0.0004 1.3878 |
|
24. B(C 24,C 23) 1.3896 -0.004851 0.0010 1.3906 |
|
25. B(C 25,C 24) 1.4129 -0.000684 0.0005 1.4134 |
|
26. B(C 26,C 25) 1.3605 -0.001208 0.0003 1.3608 |
|
27. B(C 27,C 26) 1.4064 -0.000540 0.0005 1.4069 |
|
28. B(C 27,C 0) 1.4510 -0.001637 0.0004 1.4513 |
|
29. B(C 28,C 27) 1.3949 0.001403 -0.0013 1.3935 |
|
30. B(C 29,C 28) 1.3978 -0.006497 0.0020 1.3999 |
|
31. B(C 29,C 24) 1.4271 0.000057 -0.0001 1.4270 |
|
32. B(C 30,C 29) 1.4287 0.003929 -0.0017 1.4269 |
|
33. B(C 31,C 30) 1.4185 -0.006684 0.0038 1.4223 |
|
34. B(C 32,C 31) 1.4032 -0.016885 -0.0003 1.4029 |
|
35. B(C 32,C 5) 1.3916 -0.007806 0.0027 1.3943 |
|
36. B(C 33,C 32) 1.5161 -0.001366 -0.0012 1.5149 |
|
37. B(C 33,C 28) 1.5106 -0.003141 -0.0004 1.5102 |
|
38. B(C 33,C 2) 1.5202 -0.005417 -0.0000 1.5202 |
|
39. B(C 34,C 31) 1.4652 0.029694 -0.0032 1.4620 |
|
40. B(C 35,C 34) 1.4217 -0.006437 0.0000 1.4217 |
|
41. B(C 35,C 10) 1.3921 -0.014472 0.0030 1.3951 |
|
42. B(C 35,C 6) 1.3930 -0.002368 0.0017 1.3947 |
|
43. B(C 36,C 34) 1.3958 -0.008768 0.0022 1.3980 |
|
44. B(C 37,C 36) 1.4305 0.012388 -0.0025 1.4280 |
|
45. B(C 37,C 11) 1.3947 -0.015511 0.0023 1.3969 |
|
46. B(C 38,C 37) 1.4514 0.009586 -0.0015 1.4499 |
|
47. B(C 38,C 14) 1.3965 -0.005459 0.0012 1.3977 |
|
48. B(C 39,C 38) 1.4107 -0.004289 0.0003 1.4111 |
|
49. B(C 39,C 17) 1.3985 -0.003683 0.0013 1.3998 |
|
50. B(C 40,C 39) 1.4456 0.008650 -0.0015 1.4441 |
|
51. B(C 40,C 20) 1.4108 -0.004605 0.0014 1.4123 |
|
52. B(C 41,C 40) 1.4006 0.000343 -0.0013 1.3993 |
|
53. B(C 41,C 36) 1.4341 0.005924 -0.0008 1.4333 |
|
54. B(C 42,C 41) 1.4213 0.002728 0.0006 1.4220 |
|
55. B(C 42,C 30) 1.4139 0.001717 -0.0016 1.4124 |
|
56. B(C 42,C 22) 1.4254 0.000599 0.0004 1.4258 |
|
57. B(H 43,C 0) 1.0809 -0.000058 0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0789 -0.000372 0.0001 1.0790 |
|
59. B(H 45,C 2) 1.1071 0.000654 0.0001 1.1072 |
|
60. B(H 46,C 3) 1.0915 -0.001580 0.0002 1.0917 |
|
61. B(H 47,C 3) 1.0947 0.001108 -0.0003 1.0944 |
|
62. B(H 48,C 4) 1.0896 0.004847 -0.0012 1.0885 |
|
63. B(H 49,C 4) 1.0947 -0.000901 -0.0013 1.0934 |
|
64. B(H 50,C 7) 1.0907 -0.001286 0.0001 1.0907 |
|
65. B(H 51,C 7) 1.0934 0.004000 -0.0009 1.0926 |
|
66. B(H 52,C 8) 1.0922 -0.001694 0.0005 1.0927 |
|
67. B(H 53,C 8) 1.0941 0.001027 -0.0004 1.0936 |
|
68. B(H 54,C 9) 1.0987 -0.000220 0.0005 1.0991 |
|
69. B(H 55,C 9) 1.0895 -0.001152 0.0001 1.0896 |
|
70. B(H 56,C 12) 1.0958 -0.000133 -0.0000 1.0957 |
|
71. B(H 57,C 12) 1.0911 -0.001162 0.0004 1.0915 |
|
72. B(H 58,C 13) 1.0975 0.000330 -0.0001 1.0974 |
|
73. B(H 59,C 13) 1.0922 -0.000332 0.0001 1.0923 |
|
74. B(H 60,C 15) 1.0806 -0.000249 0.0001 1.0807 |
|
75. B(H 61,C 16) 1.0809 -0.000097 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0953 -0.000202 0.0002 1.0955 |
|
77. B(H 63,C 18) 1.0938 0.000104 -0.0001 1.0937 |
|
78. B(H 64,C 19) 1.0958 -0.000221 0.0004 1.0962 |
|
79. B(H 65,C 19) 1.0928 0.000156 -0.0002 1.0926 |
|
80. B(H 66,C 21) 1.0811 -0.000279 0.0000 1.0811 |
|
81. B(H 67,C 23) 1.0799 -0.000354 0.0001 1.0801 |
|
82. B(H 68,C 25) 1.0803 -0.000092 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0812 0.000022 -0.0000 1.0812 |
|
84. B(H 70,C 33) 1.1026 0.001376 -0.0004 1.1022 |
|
85. A(C 1,C 0,C 27) 120.39 -0.000216 -0.00 120.38 |
|
86. A(C 27,C 0,H 43) 117.84 0.000257 0.01 117.85 |
|
87. A(C 1,C 0,H 43) 121.71 -0.000143 0.02 121.73 |
|
88. A(C 0,C 1,C 2) 118.90 0.000846 0.01 118.91 |
|
89. A(C 0,C 1,H 44) 122.53 -0.000103 -0.03 122.49 |
|
90. A(C 2,C 1,H 44) 118.57 -0.000722 0.03 118.59 |
|
91. A(C 33,C 2,H 45) 101.12 0.000892 -0.16 100.96 |
|
92. A(C 3,C 2,C 33) 114.04 -0.000080 -0.07 113.97 |
|
93. A(C 1,C 2,H 45) 109.43 0.001049 -0.12 109.31 |
|
94. A(C 1,C 2,C 33) 109.35 -0.002605 0.29 109.63 |
|
95. A(C 1,C 2,C 3) 115.24 0.004547 0.08 115.32 |
|
96. A(C 3,C 2,H 45) 106.60 -0.004271 -0.09 106.51 |
|
97. A(C 2,C 3,C 4) 108.63 0.003598 -0.20 108.43 |
|
98. A(C 4,C 3,H 46) 114.10 -0.003135 0.15 114.25 |
|
99. A(C 2,C 3,H 47) 111.80 -0.001094 0.15 111.95 |
|
100. A(C 4,C 3,H 47) 106.30 0.000284 -0.06 106.24 |
|
101. A(C 2,C 3,H 46) 107.80 -0.000624 -0.05 107.75 |
|
102. A(H 46,C 3,H 47) 108.28 0.000895 0.03 108.31 |
|
103. A(C 3,C 4,H 48) 113.69 0.001496 -0.03 113.66 |
|
104. A(C 3,C 4,H 49) 110.04 0.002072 -0.10 109.94 |
|
105. A(C 5,C 4,H 48) 118.58 0.012980 -0.03 118.56 |
|
106. A(C 3,C 4,C 5) 103.27 -0.010690 0.15 103.42 |
|
107. A(H 48,C 4,H 49) 110.19 0.001051 -0.30 109.90 |
|
108. A(C 5,C 4,H 49) 100.02 -0.008469 0.21 100.23 |
|
109. A(C 4,C 5,C 6) 117.20 -0.009513 0.01 117.21 |
|
110. A(C 4,C 5,C 32) 126.36 0.002871 -0.16 126.20 |
|
111. A(C 6,C 5,C 32) 115.60 0.006315 0.32 115.92 |
|
112. A(C 7,C 6,C 35) 117.20 0.000017 -0.05 117.15 |
|
113. A(C 5,C 6,C 35) 120.18 0.009824 0.03 120.21 |
|
114. A(C 5,C 6,C 7) 122.51 -0.009935 -0.53 121.98 |
|
115. A(C 6,C 7,H 51) 116.11 0.010720 -0.11 116.00 |
|
116. A(C 8,C 7,H 50) 109.71 0.001399 -0.11 109.60 |
|
117. A(C 6,C 7,H 50) 109.64 -0.000715 -0.08 109.55 |
|
118. A(C 6,C 7,C 8) 101.31 -0.013512 0.61 101.92 |
|
119. A(H 50,C 7,H 51) 108.62 -0.001955 -0.30 108.32 |
|
120. A(C 8,C 7,H 51) 111.21 0.003421 -0.01 111.20 |
|
121. A(C 7,C 8,C 9) 112.20 0.006641 -0.41 111.79 |
|
122. A(C 9,C 8,H 52) 108.30 -0.000966 -0.16 108.14 |
|
123. A(C 7,C 8,H 52) 110.95 -0.004957 0.16 111.11 |
|
124. A(C 9,C 8,H 53) 109.90 -0.001914 0.29 110.19 |
|
125. A(H 52,C 8,H 53) 107.61 0.001193 0.11 107.72 |
|
126. A(C 7,C 8,H 53) 107.78 -0.000203 0.04 107.82 |
|
127. A(C 8,C 9,H 55) 109.62 0.002697 0.24 109.86 |
|
128. A(C 10,C 9,H 55) 112.63 0.001178 0.10 112.73 |
|
129. A(C 8,C 9,C 10) 113.18 -0.002616 -0.01 113.17 |
|
130. A(C 10,C 9,H 54) 106.72 0.001414 -0.19 106.53 |
|
131. A(C 8,C 9,H 54) 107.13 -0.003129 -0.22 106.91 |
|
132. A(H 54,C 9,H 55) 107.20 0.000298 0.06 107.26 |
|
133. A(C 11,C 10,C 35) 118.42 -0.003302 -0.00 118.41 |
|
134. A(C 9,C 10,C 35) 116.33 -0.009993 0.26 116.59 |
|
135. A(C 9,C 10,C 11) 125.22 0.013226 -0.15 125.06 |
|
136. A(C 10,C 11,C 37) 119.09 -0.004329 0.02 119.11 |
|
137. A(C 12,C 11,C 37) 120.76 -0.000749 0.06 120.82 |
|
138. A(C 10,C 11,C 12) 116.95 0.003739 -0.27 116.67 |
|
139. A(H 56,C 12,H 57) 107.40 0.000992 -0.06 107.34 |
|
140. A(C 13,C 12,H 57) 107.83 -0.001596 -0.00 107.82 |
|
141. A(C 11,C 12,C 13) 115.67 0.000773 0.12 115.80 |
|
142. A(C 11,C 12,H 57) 110.10 0.001201 -0.09 110.01 |
|
143. A(C 13,C 12,H 56) 109.29 -0.000491 0.03 109.31 |
|
144. A(C 11,C 12,H 56) 106.27 -0.000808 -0.01 106.26 |
|
145. A(C 12,C 13,C 14) 115.11 -0.000469 0.10 115.21 |
|
146. A(H 58,C 13,H 59) 106.54 -0.000102 -0.00 106.54 |
|
147. A(C 12,C 13,H 59) 108.73 -0.000048 -0.05 108.68 |
|
148. A(C 14,C 13,H 59) 109.88 0.000554 -0.02 109.86 |
|
149. A(C 14,C 13,H 58) 106.44 -0.000301 -0.01 106.44 |
|
150. A(C 12,C 13,H 58) 109.79 0.000390 -0.03 109.76 |
|
151. A(C 13,C 14,C 15) 118.21 -0.000417 0.00 118.21 |
|
152. A(C 15,C 14,C 38) 119.88 0.000820 0.00 119.89 |
|
153. A(C 13,C 14,C 38) 121.83 -0.000379 0.01 121.83 |
|
154. A(C 14,C 15,C 16) 120.58 -0.001289 0.05 120.63 |
|
155. A(C 16,C 15,H 60) 120.13 0.000795 -0.03 120.10 |
|
156. A(C 14,C 15,H 60) 119.29 0.000490 -0.02 119.26 |
|
157. A(C 15,C 16,H 61) 120.09 0.000919 -0.02 120.07 |
|
158. A(C 17,C 16,H 61) 119.23 0.000038 0.05 119.27 |
|
159. A(C 15,C 16,C 17) 120.65 -0.000966 -0.02 120.63 |
|
160. A(C 18,C 17,C 39) 122.68 0.001660 -0.32 122.36 |
|
161. A(C 16,C 17,C 39) 119.56 0.000669 0.00 119.56 |
|
162. A(C 16,C 17,C 18) 117.73 -0.002329 0.31 118.04 |
|
163. A(C 19,C 18,H 62) 110.39 0.000795 0.02 110.41 |
|
164. A(C 19,C 18,H 63) 108.95 -0.000162 0.04 108.99 |
|
165. A(H 62,C 18,H 63) 106.38 -0.000245 0.08 106.46 |
|
166. A(C 17,C 18,H 63) 108.01 -0.000122 0.21 108.22 |
|
167. A(C 17,C 18,H 62) 107.93 -0.000196 0.18 108.10 |
|
168. A(C 17,C 18,C 19) 114.83 -0.000102 -0.49 114.35 |
|
169. A(C 20,C 19,H 65) 108.78 0.000460 0.22 109.00 |
|
170. A(C 20,C 19,H 64) 107.15 -0.000356 0.14 107.29 |
|
171. A(C 18,C 19,C 20) 115.02 -0.000466 -0.49 114.53 |
|
172. A(C 18,C 19,H 64) 109.29 0.000273 0.04 109.33 |
|
173. A(H 64,C 19,H 65) 106.26 -0.000476 0.12 106.38 |
|
174. A(C 18,C 19,H 65) 109.95 0.000532 0.01 109.97 |
|
175. A(C 19,C 20,C 21) 117.55 -0.004332 0.45 118.00 |
|
176. A(C 21,C 20,C 40) 119.78 0.001713 -0.00 119.77 |
|
177. A(C 19,C 20,C 40) 122.60 0.002610 -0.47 122.13 |
|
178. A(C 20,C 21,C 22) 122.03 -0.000171 -0.07 121.96 |
|
179. A(C 22,C 21,H 66) 118.23 0.000350 0.02 118.25 |
|
180. A(C 20,C 21,H 66) 119.74 -0.000181 0.06 119.80 |
|
181. A(C 21,C 22,C 23) 120.14 -0.004156 0.11 120.25 |
|
182. A(C 23,C 22,C 42) 120.78 0.003722 -0.10 120.68 |
|
183. A(C 21,C 22,C 42) 119.01 0.000402 0.00 119.02 |
|
184. A(C 22,C 23,C 24) 120.58 -0.001190 0.02 120.60 |
|
185. A(C 24,C 23,H 67) 119.83 0.000790 -0.08 119.75 |
|
186. A(C 22,C 23,H 67) 119.44 0.000302 -0.05 119.40 |
|
187. A(C 23,C 24,C 29) 119.57 -0.000145 -0.04 119.53 |
|
188. A(C 23,C 24,C 25) 120.79 -0.001000 0.09 120.89 |
|
189. A(C 25,C 24,C 29) 119.48 0.001055 -0.04 119.44 |
|
190. A(C 24,C 25,C 26) 120.43 -0.000936 0.05 120.48 |
|
191. A(C 26,C 25,H 68) 120.96 0.000361 -0.03 120.93 |
|
192. A(C 24,C 25,H 68) 118.54 0.000525 -0.02 118.53 |
|
193. A(C 25,C 26,C 27) 120.49 -0.000323 0.01 120.50 |
|
194. A(C 27,C 26,H 69) 119.23 0.001096 -0.04 119.20 |
|
195. A(C 25,C 26,H 69) 120.27 -0.000778 0.03 120.30 |
|
196. A(C 26,C 27,C 28) 119.55 -0.000678 -0.00 119.54 |
|
197. A(C 0,C 27,C 28) 118.87 -0.003654 0.10 118.98 |
|
198. A(C 0,C 27,C 26) 121.58 0.004324 -0.11 121.47 |
|
199. A(C 29,C 28,C 33) 121.37 -0.003282 -0.22 121.15 |
|
200. A(C 27,C 28,C 33) 117.77 0.001885 0.22 117.99 |
|
201. A(C 27,C 28,C 29) 120.69 0.001185 0.05 120.74 |
|
202. A(C 28,C 29,C 30) 120.88 -0.001849 0.03 120.90 |
|
203. A(C 24,C 29,C 30) 120.29 0.002294 0.00 120.29 |
|
204. A(C 24,C 29,C 28) 118.31 -0.000757 -0.01 118.30 |
|
205. A(C 31,C 30,C 42) 119.71 -0.001997 0.00 119.71 |
|
206. A(C 29,C 30,C 42) 118.59 -0.002479 0.05 118.63 |
|
207. A(C 29,C 30,C 31) 120.98 0.004385 -0.06 120.92 |
|
208. A(C 32,C 31,C 34) 121.34 0.004190 -0.09 121.25 |
|
209. A(C 30,C 31,C 34) 118.04 0.000934 0.02 118.05 |
|
210. A(C 30,C 31,C 32) 119.75 -0.005420 0.02 119.77 |
|
211. A(C 31,C 32,C 33) 122.83 0.006481 -0.19 122.64 |
|
212. A(C 5,C 32,C 33) 119.22 0.003912 0.49 119.71 |
|
213. A(C 5,C 32,C 31) 112.32 -0.013630 0.04 112.37 |
|
214. A(C 28,C 33,C 32) 112.87 -0.000213 0.10 112.97 |
|
215. A(C 2,C 33,C 32) 107.82 -0.003613 -0.28 107.54 |
|
216. A(C 2,C 33,C 28) 106.61 -0.001477 0.12 106.73 |
|
217. A(C 32,C 33,H 70) 108.75 -0.000907 -0.08 108.67 |
|
218. A(C 28,C 33,H 70) 107.75 0.001781 -0.12 107.63 |
|
219. A(C 2,C 33,H 70) 113.12 0.004556 0.27 113.39 |
|
220. A(C 35,C 34,C 36) 117.18 -0.003727 0.08 117.26 |
|
221. A(C 31,C 34,C 36) 121.22 -0.002857 -0.09 121.12 |
|
222. A(C 31,C 34,C 35) 121.60 0.006603 -0.02 121.57 |
|
223. A(C 10,C 35,C 34) 122.85 0.008315 -0.13 122.72 |
|
224. A(C 6,C 35,C 34) 111.07 -0.020578 0.26 111.33 |
|
225. A(C 6,C 35,C 10) 124.09 0.011469 0.07 124.17 |
|
226. A(C 37,C 36,C 41) 120.31 -0.001899 -0.02 120.29 |
|
227. A(C 34,C 36,C 41) 119.44 -0.001162 0.05 119.48 |
|
228. A(C 34,C 36,C 37) 120.00 0.002813 -0.08 119.92 |
|
229. A(C 36,C 37,C 38) 118.74 -0.001021 0.08 118.82 |
|
230. A(C 11,C 37,C 38) 121.15 0.001855 -0.07 121.08 |
|
231. A(C 11,C 37,C 36) 120.07 -0.000874 -0.03 120.04 |
|
232. A(C 37,C 38,C 39) 120.18 0.000242 -0.06 120.12 |
|
233. A(C 14,C 38,C 39) 119.31 0.000565 -0.05 119.27 |
|
234. A(C 14,C 38,C 37) 120.48 -0.000829 0.10 120.57 |
|
235. A(C 38,C 39,C 40) 120.09 0.000974 -0.04 120.05 |
|
236. A(C 17,C 39,C 40) 120.05 -0.001180 -0.00 120.04 |
|
237. A(C 17,C 39,C 38) 119.81 0.000189 0.02 119.83 |
|
238. A(C 39,C 40,C 41) 119.94 0.001840 0.03 119.97 |
|
239. A(C 20,C 40,C 41) 119.91 0.000403 0.04 119.95 |
|
240. A(C 20,C 40,C 39) 120.07 -0.002251 -0.07 120.00 |
|
241. A(C 40,C 41,C 42) 120.52 -0.002457 -0.02 120.50 |
|
242. A(C 36,C 41,C 42) 118.90 0.002515 0.03 118.92 |
|
243. A(C 36,C 41,C 40) 120.46 -0.000132 -0.01 120.45 |
|
244. A(C 30,C 42,C 41) 121.95 0.002340 -0.05 121.89 |
|
245. A(C 22,C 42,C 41) 118.47 0.000009 -0.01 118.46 |
|
246. A(C 22,C 42,C 30) 119.55 -0.002367 0.07 119.62 |
|
247. D(C 2,C 1,C 0,C 27) -0.97 0.000515 -0.38 -1.34 |
|
248. D(H 44,C 1,C 0,C 27) 178.11 0.002006 -0.43 177.67 |
|
249. D(H 44,C 1,C 0,H 43) -4.87 -0.000367 -0.12 -4.98 |
|
250. D(C 2,C 1,C 0,H 43) 176.06 -0.001858 -0.06 176.00 |
|
251. D(C 3,C 2,C 1,H 44) -8.59 0.003357 0.19 -8.40 |
|
252. D(C 33,C 2,C 1,C 0) 40.51 0.003394 -0.13 40.38 |
|
253. D(C 33,C 2,C 1,H 44) -138.60 0.001957 -0.07 -138.67 |
|
254. D(H 45,C 2,C 1,H 44) 111.49 0.001694 0.03 111.53 |
|
255. D(H 45,C 2,C 1,C 0) -69.40 0.003131 -0.03 -69.42 |
|
256. D(C 3,C 2,C 1,C 0) 170.52 0.004794 0.13 170.65 |
|
257. D(H 46,C 3,C 2,C 33) 166.26 -0.003598 -0.77 165.49 |
|
258. D(C 4,C 3,C 2,C 33) -69.63 -0.005602 -0.74 -70.37 |
|
259. D(C 4,C 3,C 2,C 1) 162.69 -0.005986 -1.19 161.50 |
|
260. D(H 47,C 3,C 2,C 33) 47.36 -0.003658 -0.86 46.50 |
|
261. D(H 46,C 3,C 2,C 1) 38.57 -0.003982 -1.22 37.36 |
|
262. D(H 47,C 3,C 2,H 45) 158.05 -0.005145 -1.14 156.91 |
|
263. D(C 4,C 3,C 2,H 45) 41.06 -0.007090 -1.02 40.04 |
|
264. D(H 47,C 3,C 2,C 1) -80.33 -0.004042 -1.31 -81.64 |
|
265. D(H 46,C 3,C 2,H 45) -83.05 -0.005086 -1.05 -84.10 |
|
266. D(H 48,C 4,C 3,C 2) -73.10 -0.004367 -0.12 -73.21 |
|
267. D(C 5,C 4,C 3,C 2) 56.72 0.005079 -0.13 56.59 |
|
268. D(H 48,C 4,C 3,H 47) 166.44 -0.005165 -0.15 166.29 |
|
269. D(H 49,C 4,C 3,C 2) 162.76 -0.008468 0.24 162.99 |
|
270. D(H 49,C 4,C 3,H 46) -76.96 -0.008734 0.13 -76.83 |
|
271. D(H 49,C 4,C 3,H 47) 42.30 -0.009266 0.20 42.50 |
|
272. D(C 5,C 4,C 3,H 46) 177.00 0.004813 -0.24 176.76 |
|
273. D(C 5,C 4,C 3,H 47) -63.74 0.004282 -0.16 -63.90 |
|
274. D(H 48,C 4,C 3,H 46) 47.19 -0.004633 -0.23 46.96 |
|
275. D(C 6,C 5,C 4,H 48) -81.96 -0.000977 -0.77 -82.73 |
|
276. D(C 6,C 5,C 4,H 49) 37.74 0.000845 -1.06 36.68 |
|
277. D(C 6,C 5,C 4,C 3) 151.27 -0.002928 -0.82 150.46 |
|
278. D(C 32,C 5,C 4,H 48) 87.01 -0.002546 1.81 88.82 |
|
279. D(C 32,C 5,C 4,H 49) -153.28 -0.000724 1.52 -151.77 |
|
280. D(C 32,C 5,C 4,C 3) -39.76 -0.004497 1.76 -37.99 |
|
281. D(C 35,C 6,C 5,C 4) 117.28 -0.020637 2.92 120.20 |
|
282. D(C 35,C 6,C 5,C 32) -52.89 -0.019083 0.86 -52.03 |
|
283. D(C 7,C 6,C 5,C 4) -58.94 -0.018928 4.04 -54.91 |
|
284. D(C 7,C 6,C 5,C 32) 130.89 -0.017374 1.98 132.87 |
|
285. D(H 51,C 7,C 6,C 35) 68.06 -0.002089 2.14 70.20 |
|
286. D(H 50,C 7,C 6,C 5) 7.92 0.001469 0.38 8.30 |
|
287. D(C 8,C 7,C 6,C 35) -52.53 -0.002603 1.79 -50.74 |
|
288. D(C 8,C 7,C 6,C 5) 123.80 -0.003898 0.59 124.39 |
|
289. D(H 51,C 7,C 6,C 5) -115.61 -0.003384 0.95 -114.67 |
|
290. D(H 50,C 7,C 6,C 35) -168.41 0.002765 1.58 -166.83 |
|
291. D(H 53,C 8,C 7,H 51) -179.51 -0.003466 -0.11 -179.62 |
|
292. D(H 53,C 8,C 7,H 50) 60.30 -0.004134 0.35 60.65 |
|
293. D(H 52,C 8,C 7,H 51) 62.91 -0.002002 -0.36 62.55 |
|
294. D(H 52,C 8,C 7,C 6) -173.11 0.004272 -0.12 -173.22 |
|
295. D(H 52,C 8,C 7,H 50) -57.28 -0.002669 0.09 -57.18 |
|
296. D(C 9,C 8,C 7,H 51) -58.38 -0.001862 0.03 -58.35 |
|
297. D(H 53,C 8,C 7,C 6) -55.53 0.002808 0.13 -55.39 |
|
298. D(C 9,C 8,C 7,H 50) -178.57 -0.002530 0.48 -178.08 |
|
299. D(C 9,C 8,C 7,C 6) 65.61 0.004412 0.27 65.88 |
|
300. D(H 55,C 9,C 8,H 53) -47.09 -0.001524 -2.43 -49.52 |
|
301. D(H 55,C 9,C 8,C 7) -167.00 -0.004300 -2.41 -169.41 |
|
302. D(H 55,C 9,C 8,H 52) 70.21 -0.001720 -2.23 67.98 |
|
303. D(H 54,C 9,C 8,H 52) -45.79 -0.001754 -2.31 -48.10 |
|
304. D(H 54,C 9,C 8,H 53) -163.09 -0.001559 -2.50 -165.59 |
|
305. D(C 10,C 9,C 8,H 53) 79.56 0.000201 -2.12 77.44 |
|
306. D(H 54,C 9,C 8,C 7) 77.01 -0.004335 -2.48 74.52 |
|
307. D(C 10,C 9,C 8,H 52) -163.14 0.000005 -1.92 -165.06 |
|
308. D(C 10,C 9,C 8,C 7) -40.34 -0.002575 -2.10 -42.44 |
|
309. D(C 11,C 10,C 9,C 8) 178.88 -0.004119 2.21 181.09 |
|
310. D(C 11,C 10,C 9,H 54) 61.29 0.000281 2.60 63.89 |
|
311. D(C 35,C 10,C 9,H 55) 121.71 -0.003857 2.79 124.51 |
|
312. D(C 35,C 10,C 9,C 8) -3.33 -0.006358 2.42 -0.91 |
|
313. D(C 11,C 10,C 9,H 55) -56.08 -0.001618 2.59 -53.49 |
|
314. D(C 35,C 10,C 9,H 54) -120.92 -0.001958 2.81 -118.11 |
|
315. D(C 37,C 11,C 10,C 35) -12.58 -0.001935 -0.46 -13.04 |
|
316. D(C 37,C 11,C 10,C 9) 165.17 -0.004341 -0.25 164.93 |
|
317. D(C 12,C 11,C 10,C 35) -172.54 0.002219 -0.13 -172.68 |
|
318. D(C 12,C 11,C 10,C 9) 5.21 -0.000187 0.08 5.29 |
|
319. D(H 57,C 12,C 11,C 37) 143.05 0.000254 -0.74 142.30 |
|
320. D(H 57,C 12,C 11,C 10) -57.34 -0.004709 -1.08 -58.42 |
|
321. D(H 56,C 12,C 11,C 37) -100.95 0.001582 -0.86 -101.81 |
|
322. D(H 56,C 12,C 11,C 10) 58.66 -0.003381 -1.20 57.47 |
|
323. D(C 13,C 12,C 11,C 37) 20.52 0.000846 -0.75 19.77 |
|
324. D(C 13,C 12,C 11,C 10) -179.86 -0.004117 -1.09 -180.95 |
|
325. D(H 59,C 13,C 12,H 56) -30.11 -0.000733 1.15 -28.96 |
|
326. D(H 58,C 13,C 12,H 57) -29.87 -0.000764 1.14 -28.73 |
|
327. D(H 58,C 13,C 12,H 56) -146.31 -0.000800 1.20 -145.11 |
|
328. D(H 58,C 13,C 12,C 11) 93.85 0.000097 1.10 94.95 |
|
329. D(H 59,C 13,C 12,C 11) -149.95 0.000164 1.06 -148.89 |
|
330. D(C 14,C 13,C 12,H 57) -149.93 -0.000343 1.11 -148.82 |
|
331. D(C 14,C 13,C 12,H 56) 93.63 -0.000378 1.16 94.80 |
|
332. D(H 59,C 13,C 12,H 57) 86.33 -0.000697 1.10 87.43 |
|
333. D(C 14,C 13,C 12,C 11) -26.21 0.000519 1.07 -25.14 |
|
334. D(C 38,C 14,C 13,H 58) -102.92 -0.001746 -1.01 -103.93 |
|
335. D(C 38,C 14,C 13,H 59) 142.09 -0.001739 -0.99 141.10 |
|
336. D(C 15,C 14,C 13,H 58) 73.91 -0.001216 -0.88 73.03 |
|
337. D(C 15,C 14,C 13,H 59) -41.08 -0.001209 -0.87 -41.95 |
|
338. D(C 38,C 14,C 13,C 12) 18.96 -0.001770 -0.99 17.97 |
|
339. D(C 15,C 14,C 13,C 12) -164.21 -0.001240 -0.86 -165.08 |
|
340. D(H 60,C 15,C 14,C 38) 179.69 0.000160 -0.14 179.55 |
|
341. D(H 60,C 15,C 14,C 13) 2.79 -0.000321 -0.26 2.53 |
|
342. D(C 16,C 15,C 14,C 38) -1.39 -0.000034 -0.26 -1.65 |
|
343. D(C 16,C 15,C 14,C 13) -178.29 -0.000515 -0.38 -178.67 |
|
344. D(H 61,C 16,C 15,C 14) -178.75 -0.000201 0.09 -178.65 |
|
345. D(C 17,C 16,C 15,H 60) -177.73 -0.000129 -0.09 -177.82 |
|
346. D(C 17,C 16,C 15,C 14) 3.36 0.000070 0.04 3.40 |
|
347. D(H 61,C 16,C 15,H 60) 0.16 -0.000400 -0.03 0.13 |
|
348. D(C 39,C 17,C 16,H 61) -178.99 0.000094 0.18 -178.81 |
|
349. D(C 39,C 17,C 16,C 15) -1.08 -0.000156 0.24 -0.84 |
|
350. D(C 18,C 17,C 16,H 61) 2.86 0.000037 0.16 3.02 |
|
351. D(C 18,C 17,C 16,C 15) -179.23 -0.000213 0.21 -179.01 |
|
352. D(H 63,C 18,C 17,C 39) 143.74 -0.000554 1.40 145.13 |
|
353. D(H 62,C 18,C 17,C 39) -101.63 -0.001000 1.68 -99.94 |
|
354. D(H 62,C 18,C 17,C 16) 76.46 -0.000964 1.69 78.15 |
|
355. D(H 63,C 18,C 17,C 16) -38.18 -0.000518 1.41 -36.77 |
|
356. D(C 19,C 18,C 17,C 39) 21.96 -0.000185 1.51 23.47 |
|
357. D(C 19,C 18,C 17,C 16) -159.96 -0.000149 1.52 -158.44 |
|
358. D(H 65,C 19,C 18,H 63) 90.57 0.000599 -1.71 88.87 |
|
359. D(H 65,C 19,C 18,C 17) -148.16 0.000250 -1.73 -149.89 |
|
360. D(H 64,C 19,C 18,H 63) -25.70 0.000714 -1.87 -27.57 |
|
361. D(H 64,C 19,C 18,H 62) -142.17 0.000652 -2.00 -144.17 |
|
362. D(H 64,C 19,C 18,C 17) 95.56 0.000364 -1.89 93.67 |
|
363. D(C 20,C 19,C 18,H 63) -146.24 0.001288 -1.75 -147.99 |
|
364. D(H 65,C 19,C 18,H 62) -25.90 0.000538 -1.84 -27.73 |
|
365. D(C 20,C 19,C 18,H 62) 97.29 0.001227 -1.89 95.41 |
|
366. D(C 20,C 19,C 18,C 17) -24.97 0.000939 -1.78 -26.75 |
|
367. D(C 40,C 20,C 19,H 65) 140.30 0.000336 1.27 141.57 |
|
368. D(C 40,C 20,C 19,H 64) -105.22 -0.000176 1.59 -103.63 |
|
369. D(C 40,C 20,C 19,C 18) 16.49 -0.000392 1.43 17.92 |
|
370. D(C 21,C 20,C 19,H 65) -42.79 0.000185 1.15 -41.64 |
|
371. D(C 21,C 20,C 19,H 64) 71.69 -0.000326 1.47 73.16 |
|
372. D(C 21,C 20,C 19,C 18) -166.61 -0.000542 1.31 -165.29 |
|
373. D(C 22,C 21,C 20,C 19) -179.93 -0.000781 0.16 -179.77 |
|
374. D(H 66,C 21,C 20,C 40) 177.69 -0.000668 0.04 177.72 |
|
375. D(H 66,C 21,C 20,C 19) 0.69 -0.000558 0.15 0.83 |
|
376. D(C 22,C 21,C 20,C 40) -2.93 -0.000891 0.05 -2.88 |
|
377. D(C 42,C 22,C 21,H 66) -175.52 0.000558 0.29 -175.23 |
|
378. D(C 42,C 22,C 21,C 20) 5.09 0.000781 0.28 5.37 |
|
379. D(C 23,C 22,C 21,H 66) 7.38 0.001162 0.14 7.52 |
|
380. D(C 23,C 22,C 21,C 20) -172.02 0.001384 0.13 -171.89 |
|
381. D(H 67,C 23,C 22,C 42) -179.98 0.000540 -0.71 -180.69 |
|
382. D(H 67,C 23,C 22,C 21) -2.93 -0.000177 -0.55 -3.48 |
|
383. D(C 24,C 23,C 22,C 42) -4.37 -0.000887 0.07 -4.30 |
|
384. D(C 24,C 23,C 22,C 21) 172.68 -0.001604 0.23 172.91 |
|
385. D(C 29,C 24,C 23,H 67) -176.87 -0.000248 0.87 -176.00 |
|
386. D(C 29,C 24,C 23,C 22) 7.54 0.001207 0.11 7.66 |
|
387. D(C 25,C 24,C 23,H 67) 7.71 0.001011 0.67 8.38 |
|
388. D(C 25,C 24,C 23,C 22) -167.88 0.002465 -0.09 -167.96 |
|
389. D(H 68,C 25,C 24,C 29) 174.90 -0.000777 -0.03 174.87 |
|
390. D(H 68,C 25,C 24,C 23) -9.68 -0.002089 0.17 -9.51 |
|
391. D(C 26,C 25,C 24,C 29) -7.86 -0.001919 0.11 -7.75 |
|
392. D(C 26,C 25,C 24,C 23) 167.56 -0.003230 0.32 167.88 |
|
393. D(H 69,C 26,C 25,H 68) 4.09 0.000692 0.13 4.22 |
|
394. D(H 69,C 26,C 25,C 24) -173.08 0.001858 -0.02 -173.09 |
|
395. D(C 27,C 26,C 25,H 68) -176.46 0.000062 0.28 -176.17 |
|
396. D(C 27,C 26,C 25,C 24) 6.37 0.001229 0.14 6.51 |
|
397. D(C 28,C 27,C 26,H 69) -178.01 -0.000103 -0.13 -178.14 |
|
398. D(C 28,C 27,C 26,C 25) 2.53 0.000530 -0.28 2.25 |
|
399. D(C 0,C 27,C 26,H 69) 2.59 0.000846 -0.51 2.08 |
|
400. D(C 0,C 27,C 26,C 25) -176.87 0.001478 -0.66 -177.53 |
|
401. D(C 28,C 27,C 0,H 43) 164.95 0.000513 0.10 165.05 |
|
402. D(C 28,C 27,C 0,C 1) -17.92 -0.001781 0.41 -17.50 |
|
403. D(C 26,C 27,C 0,H 43) -15.65 -0.000412 0.47 -15.17 |
|
404. D(C 26,C 27,C 0,C 1) 161.49 -0.002706 0.79 162.28 |
|
405. D(C 33,C 28,C 27,C 26) 174.70 0.000767 -0.25 174.44 |
|
406. D(C 33,C 28,C 27,C 0) -5.89 -0.000109 0.11 -5.78 |
|
407. D(C 29,C 28,C 27,C 26) -10.05 -0.002257 0.21 -9.84 |
|
408. D(C 29,C 28,C 27,C 0) 169.37 -0.003132 0.57 169.94 |
|
409. D(C 30,C 29,C 28,C 33) 11.77 0.001017 0.38 12.15 |
|
410. D(C 30,C 29,C 28,C 27) -163.31 0.003894 -0.11 -163.42 |
|
411. D(C 24,C 29,C 28,C 33) -176.52 -0.001233 0.52 -176.00 |
|
412. D(C 24,C 29,C 28,C 27) 8.40 0.001643 0.03 8.43 |
|
413. D(C 30,C 29,C 24,C 25) 172.23 -0.002147 -0.05 172.18 |
|
414. D(C 30,C 29,C 24,C 23) -3.25 -0.000811 -0.24 -3.49 |
|
415. D(C 28,C 29,C 24,C 25) 0.47 0.000444 -0.18 0.28 |
|
416. D(C 28,C 29,C 24,C 23) -175.01 0.001780 -0.37 -175.39 |
|
417. D(C 42,C 30,C 29,C 28) 167.40 -0.002762 0.31 167.70 |
|
418. D(C 42,C 30,C 29,C 24) -4.15 -0.000207 0.17 -3.98 |
|
419. D(C 31,C 30,C 29,C 28) -2.83 -0.001936 0.41 -2.42 |
|
420. D(C 31,C 30,C 29,C 24) -174.38 0.000619 0.27 -174.11 |
|
421. D(C 34,C 31,C 30,C 42) -3.88 -0.000942 -0.03 -3.91 |
|
422. D(C 34,C 31,C 30,C 29) 166.24 -0.001815 -0.12 166.12 |
|
423. D(C 32,C 31,C 30,C 42) -173.34 0.000371 0.00 -173.34 |
|
424. D(C 32,C 31,C 30,C 29) -3.23 -0.000501 -0.08 -3.31 |
|
425. D(C 33,C 32,C 31,C 34) -168.84 0.005009 -1.03 -169.87 |
|
426. D(C 33,C 32,C 31,C 30) 0.27 0.003255 -1.06 -0.79 |
|
427. D(C 5,C 32,C 31,C 34) -15.59 -0.001664 -0.08 -15.67 |
|
428. D(C 5,C 32,C 31,C 30) 153.51 -0.003418 -0.10 153.41 |
|
429. D(C 33,C 32,C 5,C 6) -165.26 -0.000008 0.60 -164.65 |
|
430. D(C 33,C 32,C 5,C 4) 25.62 0.003059 -2.33 23.29 |
|
431. D(C 31,C 32,C 5,C 6) 40.43 0.005398 -0.04 40.39 |
|
432. D(C 31,C 32,C 5,C 4) -128.70 0.008465 -2.97 -131.67 |
|
433. D(H 70,C 33,C 32,C 5) 96.64 0.006531 1.01 97.65 |
|
434. D(C 28,C 33,C 32,C 31) 7.66 -0.003396 1.71 9.36 |
|
435. D(C 28,C 33,C 32,C 5) -143.84 0.008017 0.85 -142.99 |
|
436. D(C 2,C 33,C 32,C 5) -26.36 0.003753 0.91 -25.44 |
|
437. D(H 70,C 33,C 28,C 29) 106.52 0.001531 -1.47 105.05 |
|
438. D(H 70,C 33,C 28,C 27) -78.26 -0.001288 -0.97 -79.23 |
|
439. D(C 32,C 33,C 28,C 29) -13.58 0.001595 -1.35 -14.92 |
|
440. D(C 32,C 33,C 28,C 27) 161.65 -0.001225 -0.84 160.80 |
|
441. D(C 2,C 33,C 28,C 29) -131.77 0.007077 -1.15 -132.92 |
|
442. D(C 2,C 33,C 28,C 27) 43.45 0.004258 -0.65 42.81 |
|
443. D(H 70,C 33,C 2,H 45) 174.81 0.000315 0.63 175.44 |
|
444. D(H 70,C 33,C 2,C 3) -71.21 -0.004203 0.40 -70.81 |
|
445. D(H 70,C 33,C 2,C 1) 59.45 -0.000297 0.74 60.19 |
|
446. D(C 32,C 33,C 2,H 45) -64.90 -0.000453 0.48 -64.42 |
|
447. D(C 32,C 33,C 2,C 3) 49.08 -0.004972 0.24 49.33 |
|
448. D(C 2,C 33,C 32,C 31) 125.14 -0.007660 1.77 126.91 |
|
449. D(C 32,C 33,C 2,C 1) 179.74 -0.001066 0.59 180.32 |
|
450. D(C 28,C 33,C 2,H 45) 56.56 -0.003506 0.53 57.09 |
|
451. D(C 28,C 33,C 2,C 3) 170.54 -0.008024 0.30 170.84 |
|
452. D(H 70,C 33,C 32,C 31) -111.86 -0.004882 1.86 -109.99 |
|
453. D(C 28,C 33,C 2,C 1) -58.80 -0.004118 0.64 -58.16 |
|
454. D(C 36,C 34,C 31,C 32) 178.74 -0.000828 0.10 178.84 |
|
455. D(C 36,C 34,C 31,C 30) 9.45 0.001576 0.12 9.57 |
|
456. D(C 35,C 34,C 31,C 32) -1.97 0.001013 0.06 -1.90 |
|
457. D(C 35,C 34,C 31,C 30) -171.25 0.003418 0.08 -171.17 |
|
458. D(C 10,C 35,C 34,C 31) -170.04 0.000409 0.07 -169.97 |
|
459. D(C 6,C 35,C 34,C 36) 173.81 0.000556 0.45 174.26 |
|
460. D(C 6,C 35,C 34,C 31) -5.52 -0.001216 0.48 -5.03 |
|
461. D(C 34,C 35,C 10,C 11) -1.00 -0.001778 0.24 -0.77 |
|
462. D(C 34,C 35,C 10,C 9) -178.95 -0.000097 -0.01 -178.97 |
|
463. D(C 6,C 35,C 10,C 11) -163.50 0.005021 -0.33 -163.83 |
|
464. D(C 6,C 35,C 10,C 9) 18.55 0.006703 -0.58 17.98 |
|
465. D(C 34,C 35,C 6,C 7) -151.61 0.004065 -2.38 -153.98 |
|
466. D(C 34,C 35,C 6,C 5) 31.98 0.006082 -0.86 31.12 |
|
467. D(C 10,C 35,C 6,C 7) 12.68 0.001740 -1.97 10.71 |
|
468. D(C 10,C 35,C 34,C 36) 9.29 0.002182 0.04 9.32 |
|
469. D(C 10,C 35,C 6,C 5) -163.74 0.003758 -0.45 -164.19 |
|
470. D(C 41,C 36,C 34,C 35) 170.17 -0.002833 -0.12 170.05 |
|
471. D(C 41,C 36,C 34,C 31) -10.51 -0.001000 -0.18 -10.69 |
|
472. D(C 37,C 36,C 34,C 35) -4.07 0.000100 -0.08 -4.15 |
|
473. D(C 37,C 36,C 34,C 31) 175.25 0.001934 -0.14 175.11 |
|
474. D(C 38,C 37,C 36,C 34) 173.06 -0.002718 -0.22 172.84 |
|
475. D(C 11,C 37,C 36,C 41) 176.57 -0.000888 -0.16 176.41 |
|
476. D(C 11,C 37,C 36,C 34) -9.24 -0.003801 -0.18 -9.43 |
|
477. D(C 38,C 37,C 11,C 12) -5.44 -0.001231 0.19 -5.24 |
|
478. D(C 38,C 37,C 11,C 10) -164.62 0.002208 0.57 -164.05 |
|
479. D(C 36,C 37,C 11,C 12) 176.92 -0.000052 0.14 177.06 |
|
480. D(C 38,C 37,C 36,C 41) -1.13 0.000195 -0.19 -1.32 |
|
481. D(C 36,C 37,C 11,C 10) 17.74 0.003386 0.52 18.25 |
|
482. D(C 39,C 38,C 37,C 36) -3.75 -0.000124 0.10 -3.65 |
|
483. D(C 39,C 38,C 37,C 11) 178.58 0.001037 0.06 178.64 |
|
484. D(C 14,C 38,C 37,C 36) 174.17 -0.000833 0.02 174.19 |
|
485. D(C 14,C 38,C 37,C 11) -3.51 0.000328 -0.01 -3.52 |
|
486. D(C 39,C 38,C 14,C 15) -2.76 -0.000140 0.23 -2.53 |
|
487. D(C 39,C 38,C 14,C 13) 174.02 0.000360 0.36 174.38 |
|
488. D(C 37,C 38,C 14,C 15) 179.31 0.000569 0.31 179.62 |
|
489. D(C 37,C 38,C 14,C 13) -3.91 0.001069 0.43 -3.48 |
|
490. D(C 40,C 39,C 38,C 14) -172.37 0.000557 0.19 -172.19 |
|
491. D(C 17,C 39,C 38,C 37) -177.07 -0.000605 -0.02 -177.10 |
|
492. D(C 17,C 39,C 38,C 14) 4.99 0.000125 0.05 5.04 |
|
493. D(C 40,C 39,C 17,C 18) -7.67 -0.000406 -0.41 -8.09 |
|
494. D(C 40,C 39,C 17,C 16) 174.28 -0.000388 -0.43 173.85 |
|
495. D(C 38,C 39,C 17,C 18) 174.96 -0.000031 -0.26 174.70 |
|
496. D(C 40,C 39,C 38,C 37) 5.56 -0.000173 0.11 5.68 |
|
497. D(C 38,C 39,C 17,C 16) -3.09 -0.000013 -0.28 -3.36 |
|
498. D(C 41,C 40,C 20,C 21) -2.07 -0.000100 -0.36 -2.43 |
|
499. D(C 41,C 40,C 20,C 19) 174.77 -0.000433 -0.51 174.26 |
|
500. D(C 39,C 40,C 20,C 21) -178.87 0.000012 -0.24 -179.11 |
|
501. D(C 39,C 40,C 20,C 19) -2.03 -0.000320 -0.39 -2.42 |
|
502. D(C 41,C 40,C 39,C 38) -2.48 0.000378 -0.24 -2.72 |
|
503. D(C 41,C 40,C 39,C 17) -179.83 0.000775 -0.09 -179.92 |
|
504. D(C 20,C 40,C 39,C 38) 174.33 0.000219 -0.36 173.97 |
|
505. D(C 20,C 40,C 39,C 17) -3.03 0.000616 -0.20 -3.23 |
|
506. D(C 42,C 41,C 40,C 39) -178.38 0.000640 0.16 -178.22 |
|
507. D(C 42,C 41,C 40,C 20) 4.82 0.000885 0.28 5.10 |
|
508. D(C 36,C 41,C 40,C 39) -2.44 -0.000472 0.16 -2.27 |
|
509. D(C 36,C 41,C 40,C 20) -179.24 -0.000228 0.28 -178.96 |
|
510. D(C 42,C 41,C 36,C 37) -179.77 -0.001341 0.06 -179.71 |
|
511. D(C 42,C 41,C 36,C 34) 6.01 0.001325 0.10 6.11 |
|
512. D(C 40,C 41,C 36,C 37) 4.23 -0.000048 0.06 4.29 |
|
513. D(C 40,C 41,C 36,C 34) -169.99 0.002618 0.10 -169.90 |
|
514. D(C 30,C 42,C 41,C 36) -0.60 -0.000415 0.03 -0.58 |
|
515. D(C 22,C 42,C 41,C 40) -2.61 -0.000968 0.06 -2.55 |
|
516. D(C 22,C 42,C 41,C 36) -178.61 0.000230 0.05 -178.56 |
|
517. D(C 41,C 42,C 30,C 31) -0.33 0.000770 -0.06 -0.39 |
|
518. D(C 41,C 42,C 30,C 29) -170.68 0.000945 0.04 -170.65 |
|
519. D(C 22,C 42,C 30,C 31) 177.65 0.000166 -0.08 177.57 |
|
520. D(C 22,C 42,C 30,C 29) 7.30 0.000340 0.02 7.32 |
|
521. D(C 41,C 42,C 22,C 23) 174.85 -0.000681 -0.17 174.68 |
|
522. D(C 41,C 42,C 22,C 21) -2.23 0.000163 -0.33 -2.57 |
|
523. D(C 30,C 42,C 22,C 23) -3.21 -0.000147 -0.15 -3.35 |
|
524. D(C 30,C 42,C 41,C 40) 175.40 -0.001613 0.03 175.43 |
|
525. D(C 30,C 42,C 22,C 21) 179.71 0.000696 -0.31 179.40 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 39 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.919898 -2.256785 4.565959 |
|
C 5.845330 -1.597913 3.413215 |
|
C 7.104551 -1.073309 2.797016 |
|
C 6.960246 -0.532172 1.382692 |
|
C 8.162978 0.359169 1.079715 |
|
C 9.353322 -0.559849 1.318276 |
|
C 10.525594 -0.317387 0.559273 |
|
C 10.508248 -0.253372 -0.938785 |
|
C 11.120321 1.127235 -1.202247 |
|
C 12.592269 1.192761 -0.761114 |
|
C 12.840425 0.528467 0.558726 |
|
C 14.085880 0.458915 1.205653 |
|
C 15.223834 1.212163 0.566474 |
|
C 16.562407 1.140202 1.297668 |
|
C 16.473344 0.869662 2.768272 |
|
C 17.596662 1.099430 3.544869 |
|
C 17.578785 0.841053 4.901232 |
|
C 16.462201 0.282589 5.498468 |
|
C 16.501005 0.048787 6.980801 |
|
C 15.513004 -0.998225 7.484586 |
|
C 14.283875 -1.166889 6.637013 |
|
C 13.230505 -1.845775 7.173725 |
|
C 12.034842 -2.060664 6.455696 |
|
C 10.927594 -2.606141 7.089757 |
|
C 9.704077 -2.686169 6.434427 |
|
C 8.521578 -3.000508 7.141658 |
|
C 7.303906 -2.838477 6.556487 |
|
C 7.205984 -2.486756 5.197839 |
|
C 8.366209 -2.350078 4.437760 |
|
C 9.625990 -2.355965 5.048331 |
|
C 10.778297 -1.875740 4.356903 |
|
C 10.687748 -1.425791 3.010684 |
|
C 9.466083 -1.516962 2.325544 |
|
C 8.216788 -2.097705 2.956139 |
|
C 11.811593 -0.666905 2.462601 |
|
C 11.729748 -0.024019 1.197112 |
|
C 13.018952 -0.558148 3.158940 |
|
C 14.132844 0.099926 2.554879 |
|
C 15.319676 0.338975 3.352385 |
|
C 15.335032 -0.006106 4.720810 |
|
C 14.215809 -0.709170 5.302167 |
|
C 13.090307 -0.997759 4.521281 |
|
C 11.965212 -1.655277 5.090736 |
|
H 5.034758 -2.599716 5.082972 |
|
H 4.912034 -1.439613 2.895341 |
|
H 7.495073 -0.241097 3.414146 |
|
H 5.997170 -0.022127 1.318076 |
|
H 6.976707 -1.331897 0.635827 |
|
H 8.137041 1.318846 1.592656 |
|
H 8.250271 0.515811 0.001119 |
|
H 9.477205 -0.270463 -1.294193 |
|
H 11.063130 -1.038407 -1.457930 |
|
H 11.071090 1.383210 -2.263369 |
|
H 10.529131 1.865996 -0.653840 |
|
H 13.174585 0.634185 -1.507434 |
|
H 12.941156 2.224688 -0.785340 |
|
H 14.901601 2.257441 0.501662 |
|
H 15.381230 0.856440 -0.453398 |
|
H 17.175251 0.336009 0.871013 |
|
H 17.106282 2.071441 1.123881 |
|
H 18.485689 1.503027 3.081662 |
|
H 18.453689 1.044187 5.502560 |
|
H 16.326672 1.007820 7.480773 |
|
H 17.514875 -0.261491 7.249169 |
|
H 16.012242 -1.973070 7.530453 |
|
H 15.207257 -0.759458 8.505964 |
|
H 13.296527 -2.228297 8.182760 |
|
H 11.005575 -2.916672 8.121282 |
|
H 8.605632 -3.329717 8.167089 |
|
H 6.399249 -2.972442 7.133191 |
|
H 7.994621 -3.063462 2.473685 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.186985 -4.264706 8.628412 |
|
1 C 6.0000 0 12.011 11.046074 -3.019619 6.450042 |
|
2 C 6.0000 0 12.011 13.425655 -2.028260 5.285595 |
|
3 C 6.0000 0 12.011 13.152958 -1.005659 2.612910 |
|
4 C 6.0000 0 12.011 15.425792 0.678731 2.040365 |
|
5 C 6.0000 0 12.011 17.675218 -1.057962 2.491180 |
|
6 C 6.0000 0 12.011 19.890490 -0.599774 1.056873 |
|
7 C 6.0000 0 12.011 19.857711 -0.478804 -1.774046 |
|
8 C 6.0000 0 12.011 21.014361 2.130165 -2.271918 |
|
9 C 6.0000 0 12.011 23.795939 2.253992 -1.438298 |
|
10 C 6.0000 0 12.011 24.264887 0.998658 1.055840 |
|
11 C 6.0000 0 12.011 26.618455 0.867224 2.278353 |
|
12 C 6.0000 0 12.011 28.768877 2.290657 1.070480 |
|
13 C 6.0000 0 12.011 31.298413 2.154670 2.452237 |
|
14 C 6.0000 0 12.011 31.130109 1.643423 5.231276 |
|
15 C 6.0000 0 12.011 33.252872 2.077621 6.698831 |
|
16 C 6.0000 0 12.011 33.219090 1.589359 9.261986 |
|
17 C 6.0000 0 12.011 31.109052 0.534015 10.390598 |
|
18 C 6.0000 0 12.011 31.182381 0.092194 13.191801 |
|
19 C 6.0000 0 12.011 29.315329 -1.886373 14.143818 |
|
20 C 6.0000 0 12.011 26.992612 -2.205100 12.542137 |
|
21 C 6.0000 0 12.011 25.002030 -3.488009 13.556375 |
|
22 C 6.0000 0 12.011 22.742556 -3.894091 12.199498 |
|
23 C 6.0000 0 12.011 20.650161 -4.924892 13.397698 |
|
24 C 6.0000 0 12.011 18.338048 -5.076125 12.159305 |
|
25 C 6.0000 0 12.011 16.103448 -5.670139 13.495777 |
|
26 C 6.0000 0 12.011 13.802383 -5.363943 12.389965 |
|
27 C 6.0000 0 12.011 13.617336 -4.699288 9.822493 |
|
28 C 6.0000 0 12.011 15.809844 -4.441005 8.386151 |
|
29 C 6.0000 0 12.011 18.190485 -4.452128 9.539963 |
|
30 C 6.0000 0 12.011 20.368029 -3.544635 8.233354 |
|
31 C 6.0000 0 12.011 20.196916 -2.694354 5.689369 |
|
32 C 6.0000 0 12.011 17.888304 -2.866643 4.394641 |
|
33 C 6.0000 0 12.011 15.527480 -3.964089 5.586293 |
|
34 C 6.0000 0 12.011 22.320676 -1.260268 4.653641 |
|
35 C 6.0000 0 12.011 22.166011 -0.045389 2.262214 |
|
36 C 6.0000 0 12.011 24.602253 -1.054746 5.969532 |
|
37 C 6.0000 0 12.011 26.707204 0.188833 4.828022 |
|
38 C 6.0000 0 12.011 28.949991 0.640570 6.335089 |
|
39 C 6.0000 0 12.011 28.979011 -0.011539 8.921039 |
|
40 C 6.0000 0 12.011 26.863986 -1.340137 10.019644 |
|
41 C 6.0000 0 12.011 24.737095 -1.885491 8.543983 |
|
42 C 6.0000 0 12.011 22.610974 -3.128019 9.620097 |
|
43 H 1.0000 0 1.008 9.514314 -4.912751 9.605425 |
|
44 H 1.0000 0 1.008 9.282399 -2.720475 5.471402 |
|
45 H 1.0000 0 1.008 14.163635 -0.455607 6.451801 |
|
46 H 1.0000 0 1.008 11.333009 -0.041814 2.490802 |
|
47 H 1.0000 0 1.008 13.184066 -2.516921 1.201538 |
|
48 H 1.0000 0 1.008 15.376780 2.492257 3.009683 |
|
49 H 1.0000 0 1.008 15.590753 0.974741 0.002114 |
|
50 H 1.0000 0 1.008 17.909321 -0.511101 -2.445670 |
|
51 H 1.0000 0 1.008 20.906285 -1.962304 -2.755089 |
|
52 H 1.0000 0 1.008 20.921328 2.613887 -4.277147 |
|
53 H 1.0000 0 1.008 19.897174 3.526221 -1.235579 |
|
54 H 1.0000 0 1.008 24.896357 1.198436 -2.848638 |
|
55 H 1.0000 0 1.008 24.455240 4.204051 -1.484077 |
|
56 H 1.0000 0 1.008 28.159944 4.265946 0.948004 |
|
57 H 1.0000 0 1.008 29.066312 1.618438 -0.856798 |
|
58 H 1.0000 0 1.008 32.456520 0.634966 1.645976 |
|
59 H 1.0000 0 1.008 32.326188 3.914456 2.123828 |
|
60 H 1.0000 0 1.008 34.932889 2.840310 5.823497 |
|
61 H 1.0000 0 1.008 34.872418 1.973227 10.398332 |
|
62 H 1.0000 0 1.008 30.852940 1.904505 14.136612 |
|
63 H 1.0000 0 1.008 33.098317 -0.494145 13.698943 |
|
64 H 1.0000 0 1.008 30.258751 -3.728561 14.230494 |
|
65 H 1.0000 0 1.008 28.737550 -1.435167 16.073942 |
|
66 H 1.0000 0 1.008 25.126794 -4.210872 15.463175 |
|
67 H 1.0000 0 1.008 20.797523 -5.511711 15.346999 |
|
68 H 1.0000 0 1.008 16.262287 -6.292254 15.433562 |
|
69 H 1.0000 0 1.008 12.092828 -5.617102 13.479778 |
|
70 H 1.0000 0 1.008 15.107643 -5.789104 4.674588 |
|
|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:41.926 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.88016807700173 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.4026852 -0.108403E+03 0.919E-02 1.10 0.0 T |
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2 -108.4026340 0.511829E-04 0.631E-02 1.09 1.0 T |
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3 -108.4023420 0.292052E-03 0.691E-02 1.10 1.0 T |
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4 -108.4027206 -0.378619E-03 0.637E-03 1.09 1.9 T |
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5 -108.4027233 -0.268690E-05 0.244E-03 1.09 4.9 T |
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6 -108.4027237 -0.431350E-06 0.841E-04 1.09 14.1 T |
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7 -108.4027237 -0.117229E-07 0.509E-04 1.09 23.3 T |
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*** convergence criteria satisfied after 7 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6519937 -17.7417 |
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... ... ... ... |
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94 2.0000 -0.3826387 -10.4121 |
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95 2.0000 -0.3800451 -10.3416 |
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96 2.0000 -0.3749602 -10.2032 |
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97 2.0000 -0.3662506 -9.9662 |
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98 2.0000 -0.3630199 -9.8783 |
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99 2.0000 -0.3467964 -9.4368 |
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100 2.0000 -0.3240329 -8.8174 (HOMO) |
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101 -0.2838337 -7.7235 (LUMO) |
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102 -0.2465279 -6.7084 |
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103 -0.2437192 -6.6319 |
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104 -0.2300187 -6.2591 |
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105 -0.2275405 -6.1917 |
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... ... ... |
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200 0.7537577 20.5108 |
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------------------------------------------------------------- |
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HL-Gap 0.0401993 Eh 1.0939 eV |
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Fermi-level -0.3039333 Eh -8.2704 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.149 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.568%) |
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Dispersion ... 0 min, 0.002 sec ( 1.004%) |
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classical contributions ... 0 min, 0.000 sec ( 0.244%) |
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integral evaluation ... 0 min, 0.021 sec ( 13.772%) |
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iterations ... 0 min, 0.052 sec ( 35.034%) |
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molecular gradient ... 0 min, 0.073 sec ( 48.812%) |
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printout ... 0 min, 0.001 sec ( 0.556%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.484838879121 Eh :: |
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:: gradient norm 0.126009297276 Eh/a0 :: |
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:: HOMO-LUMO gap 1.093877755588 eV :: |
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::.................................................:: |
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:: SCC energy -108.402723728670 Eh :: |
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:: -> isotropic ES 0.005876982371 Eh :: |
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:: -> anisotropic ES 0.012223338070 Eh :: |
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:: -> anisotropic XC 0.047779758606 Eh :: |
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:: -> dispersion -0.113591492940 Eh :: |
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:: repulsion energy 1.917821051564 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.484838879121 Eh | |
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| GRADIENT NORM 0.126009297276 Eh/α | |
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| HOMO-LUMO GAP 1.093877755588 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:42.104 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.179 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.178 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.150 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.149 sec |
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* ratio c/w: 0.996 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.484838879120 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.484838879 Eh |
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Current gradient norm .... 0.126009297 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.012213973 |
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Lowest eigenvalues of augmented Hessian: |
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-1.339183345 -0.033033078 0.001842260 0.007149854 0.008647111 |
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Warning: RFO finds a terribly low value for the scaling factor |
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Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
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Computing the step .... done |
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Length of the computed step .... 2.093197175 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0483708477 RMS(Int)= 0.3875589652 |
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Iter 1: RMS(Cart)= 0.0008837461 RMS(Int)= 0.0003261995 |
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Iter 2: RMS(Cart)= 0.0000355697 RMS(Int)= 0.0000116259 |
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Iter 3: RMS(Cart)= 0.0000015775 RMS(Int)= 0.0000005874 |
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Iter 4: RMS(Cart)= 0.0000000716 RMS(Int)= 0.0000000255 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0059068850 0.0000050000 NO |
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RMS gradient 0.0040556036 0.0001000000 NO |
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MAX gradient 0.0278924482 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0860973522 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0132 Max(Angles) 0.84 |
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Max(Dihed) 4.93 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3298 -0.000947 0.0008 1.3307 |
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2. B(C 2,C 1) 1.4968 0.000745 0.0002 1.4971 |
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3. B(C 3,C 2) 1.5212 -0.002325 -0.0000 1.5212 |
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4. B(C 4,C 3) 1.5274 0.003384 0.0008 1.5282 |
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5. B(C 5,C 4) 1.5226 0.000743 0.0034 1.5260 |
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6. B(C 6,C 5) 1.4174 -0.002414 -0.0132 1.4043 |
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7. B(C 7,C 6) 1.4995 -0.005378 0.0051 1.5047 |
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8. B(C 8,C 7) 1.5330 -0.001271 -0.0000 1.5330 |
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9. B(C 9,C 8) 1.5380 0.004367 -0.0018 1.5363 |
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10. B(C 10,C 9) 1.4983 -0.003120 0.0009 1.4992 |
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11. B(C 11,C 10) 1.4052 0.021691 -0.0058 1.3994 |
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12. B(C 12,C 11) 1.5069 0.001972 -0.0006 1.5063 |
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13. B(C 13,C 12) 1.5270 -0.000106 0.0001 1.5271 |
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14. B(C 14,C 13) 1.4979 -0.001145 0.0001 1.4980 |
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15. B(C 15,C 14) 1.3848 0.004143 -0.0014 1.3835 |
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16. B(C 16,C 15) 1.3809 -0.005530 0.0015 1.3824 |
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17. B(C 17,C 16) 1.3840 0.003219 -0.0012 1.3828 |
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18. B(C 18,C 17) 1.5012 -0.000691 0.0000 1.5012 |
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19. B(C 19,C 18) 1.5252 -0.001176 -0.0004 1.5248 |
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20. B(C 20,C 19) 1.5025 -0.000391 -0.0003 1.5022 |
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21. B(C 21,C 20) 1.3633 -0.000277 -0.0008 1.3625 |
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22. B(C 22,C 21) 1.4112 -0.004734 0.0021 1.4132 |
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23. B(C 23,C 22) 1.3877 0.000649 -0.0005 1.3872 |
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24. B(C 24,C 23) 1.3903 -0.003964 0.0011 1.3913 |
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25. B(C 25,C 24) 1.4133 -0.000250 0.0006 1.4139 |
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26. B(C 26,C 25) 1.3607 -0.000641 0.0003 1.3610 |
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27. B(C 27,C 26) 1.4068 -0.000472 0.0008 1.4077 |
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28. B(C 27,C 0) 1.4513 -0.001354 0.0006 1.4519 |
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29. B(C 28,C 27) 1.3937 0.001147 -0.0023 1.3914 |
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30. B(C 29,C 28) 1.4000 -0.004943 0.0028 1.4028 |
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31. B(C 29,C 24) 1.4270 0.000000 -0.0003 1.4267 |
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32. B(C 30,C 29) 1.4271 0.003236 -0.0022 1.4248 |
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33. B(C 31,C 30) 1.4223 -0.005479 0.0061 1.4284 |
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34. B(C 32,C 31) 1.4036 -0.015781 -0.0006 1.4030 |
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35. B(C 32,C 5) 1.3940 -0.006966 0.0047 1.3988 |
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36. B(C 33,C 32) 1.5151 -0.001886 -0.0031 1.5120 |
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37. B(C 33,C 28) 1.5104 -0.002844 -0.0008 1.5095 |
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38. B(C 33,C 2) 1.5205 -0.004854 0.0006 1.5211 |
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39. B(C 34,C 31) 1.4626 0.027892 -0.0041 1.4586 |
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40. B(C 35,C 34) 1.4218 -0.005863 -0.0012 1.4206 |
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41. B(C 35,C 10) 1.3951 -0.012881 0.0030 1.3981 |
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42. B(C 35,C 6) 1.3939 -0.002773 0.0032 1.3971 |
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43. B(C 36,C 34) 1.3980 -0.008192 0.0033 1.4014 |
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44. B(C 37,C 36) 1.4278 0.011002 -0.0038 1.4240 |
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45. B(C 37,C 11) 1.3970 -0.013774 0.0035 1.4004 |
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46. B(C 38,C 37) 1.4497 0.008682 -0.0026 1.4471 |
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47. B(C 38,C 14) 1.3978 -0.004762 0.0016 1.3994 |
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48. B(C 39,C 38) 1.4113 -0.003748 0.0007 1.4120 |
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49. B(C 39,C 17) 1.3995 -0.003342 0.0015 1.4010 |
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50. B(C 40,C 39) 1.4439 0.007797 -0.0020 1.4419 |
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51. B(C 40,C 20) 1.4128 -0.003811 0.0025 1.4153 |
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52. B(C 41,C 40) 1.3999 0.000046 -0.0012 1.3987 |
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53. B(C 41,C 36) 1.4333 0.005611 -0.0014 1.4319 |
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54. B(C 42,C 41) 1.4221 0.003042 0.0012 1.4234 |
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55. B(C 42,C 30) 1.4128 0.001497 -0.0020 1.4108 |
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56. B(C 42,C 22) 1.4256 0.000601 0.0002 1.4258 |
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57. B(H 43,C 0) 1.0809 0.000005 -0.0001 1.0808 |
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58. B(H 44,C 1) 1.0790 -0.000298 0.0001 1.0792 |
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59. B(H 45,C 2) 1.1072 0.000654 0.0000 1.1072 |
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60. B(H 46,C 3) 1.0917 -0.001321 0.0002 1.0919 |
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61. B(H 47,C 3) 1.0944 0.000970 -0.0004 1.0940 |
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62. B(H 48,C 4) 1.0885 0.004023 -0.0011 1.0874 |
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63. B(H 49,C 4) 1.0934 -0.000859 -0.0015 1.0919 |
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64. B(H 50,C 7) 1.0907 -0.000896 -0.0003 1.0904 |
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65. B(H 51,C 7) 1.0926 0.003356 -0.0008 1.0918 |
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66. B(H 52,C 8) 1.0927 -0.001304 0.0004 1.0931 |
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67. B(H 53,C 8) 1.0936 0.000874 -0.0005 1.0931 |
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68. B(H 54,C 9) 1.0991 -0.000110 0.0005 1.0996 |
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69. B(H 55,C 9) 1.0896 -0.000922 0.0003 1.0898 |
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70. B(H 56,C 12) 1.0957 -0.000072 -0.0000 1.0957 |
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71. B(H 57,C 12) 1.0915 -0.000971 0.0005 1.0921 |
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72. B(H 58,C 13) 1.0974 0.000326 -0.0001 1.0973 |
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73. B(H 59,C 13) 1.0923 -0.000296 0.0002 1.0925 |
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74. B(H 60,C 15) 1.0807 -0.000199 0.0002 1.0808 |
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75. B(H 61,C 16) 1.0809 -0.000085 0.0000 1.0809 |
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76. B(H 62,C 18) 1.0955 -0.000074 0.0002 1.0957 |
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77. B(H 63,C 18) 1.0937 0.000120 -0.0001 1.0936 |
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78. B(H 64,C 19) 1.0962 -0.000019 0.0003 1.0965 |
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79. B(H 65,C 19) 1.0926 0.000075 -0.0002 1.0924 |
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80. B(H 66,C 21) 1.0811 -0.000237 0.0001 1.0812 |
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81. B(H 67,C 23) 1.0801 -0.000314 0.0002 1.0803 |
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82. B(H 68,C 25) 1.0803 -0.000107 0.0000 1.0803 |
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83. B(H 69,C 26) 1.0812 0.000042 -0.0001 1.0811 |
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84. B(H 70,C 33) 1.1022 0.001059 -0.0004 1.1017 |
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85. A(C 1,C 0,C 27) 120.37 -0.000250 -0.07 120.30 |
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86. A(C 27,C 0,H 43) 117.85 0.000287 0.02 117.87 |
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87. A(C 1,C 0,H 43) 121.73 -0.000123 0.07 121.79 |
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88. A(C 0,C 1,C 2) 118.90 0.000825 0.01 118.91 |
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89. A(C 0,C 1,H 44) 122.49 -0.000132 -0.05 122.45 |
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90. A(C 2,C 1,H 44) 118.60 -0.000673 0.03 118.63 |
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91. A(C 33,C 2,H 45) 100.96 0.000815 -0.08 100.88 |
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92. A(C 3,C 2,C 33) 113.98 0.000093 -0.19 113.78 |
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93. A(C 1,C 2,H 45) 109.31 0.001077 -0.15 109.17 |
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94. A(C 1,C 2,C 33) 109.64 -0.002711 0.38 110.03 |
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95. A(C 1,C 2,C 3) 115.32 0.004472 -0.01 115.30 |
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96. A(C 3,C 2,H 45) 106.52 -0.004233 -0.00 106.51 |
|
97. A(C 2,C 3,C 4) 108.50 0.003541 -0.09 108.41 |
|
98. A(C 4,C 3,H 46) 114.22 -0.002919 0.04 114.26 |
|
99. A(C 2,C 3,H 47) 111.91 -0.001101 0.15 112.06 |
|
100. A(C 4,C 3,H 47) 106.21 0.000242 -0.07 106.15 |
|
101. A(C 2,C 3,H 46) 107.75 -0.000714 -0.05 107.71 |
|
102. A(H 46,C 3,H 47) 108.32 0.000878 0.03 108.35 |
|
103. A(C 3,C 4,H 48) 113.72 0.001554 0.03 113.75 |
|
104. A(C 3,C 4,H 49) 110.01 0.002523 -0.28 109.73 |
|
105. A(C 5,C 4,H 48) 118.49 0.012768 -0.33 118.16 |
|
106. A(C 3,C 4,C 5) 103.43 -0.010859 0.48 103.92 |
|
107. A(H 48,C 4,H 49) 109.91 0.000785 -0.34 109.57 |
|
108. A(C 5,C 4,H 49) 100.29 -0.008214 0.44 100.73 |
|
109. A(C 4,C 5,C 6) 117.35 -0.010073 0.29 117.64 |
|
110. A(C 4,C 5,C 32) 126.22 0.003025 -0.68 125.53 |
|
111. A(C 6,C 5,C 32) 115.94 0.006849 0.59 116.53 |
|
112. A(C 7,C 6,C 35) 117.27 0.000174 -0.60 116.67 |
|
113. A(C 5,C 6,C 35) 120.36 0.010107 0.05 120.41 |
|
114. A(C 5,C 6,C 7) 122.19 -0.010438 -0.02 122.17 |
|
115. A(C 6,C 7,H 51) 115.99 0.010379 -0.44 115.55 |
|
116. A(C 8,C 7,H 50) 109.60 0.001415 0.11 109.72 |
|
117. A(C 6,C 7,H 50) 109.62 -0.000789 0.26 109.89 |
|
118. A(C 6,C 7,C 8) 101.86 -0.012778 0.56 102.42 |
|
119. A(H 50,C 7,H 51) 108.30 -0.001889 -0.32 107.98 |
|
120. A(C 8,C 7,H 51) 111.26 0.003123 -0.14 111.12 |
|
121. A(C 7,C 8,C 9) 111.79 0.006251 -0.66 111.13 |
|
122. A(C 9,C 8,H 52) 108.16 -0.000934 -0.09 108.08 |
|
123. A(C 7,C 8,H 52) 111.09 -0.004635 0.29 111.39 |
|
124. A(C 9,C 8,H 53) 110.17 -0.001910 0.32 110.49 |
|
125. A(H 52,C 8,H 53) 107.72 0.001128 0.10 107.82 |
|
126. A(C 7,C 8,H 53) 107.84 -0.000091 0.05 107.89 |
|
127. A(C 8,C 9,H 55) 109.90 0.002755 0.21 110.11 |
|
128. A(C 10,C 9,H 55) 112.73 0.001030 0.06 112.80 |
|
129. A(C 8,C 9,C 10) 113.10 -0.002566 -0.08 113.01 |
|
130. A(C 10,C 9,H 54) 106.56 0.001401 -0.09 106.47 |
|
131. A(C 8,C 9,H 54) 106.90 -0.003130 -0.09 106.80 |
|
132. A(H 54,C 9,H 55) 107.25 0.000338 -0.02 107.23 |
|
133. A(C 11,C 10,C 35) 118.38 -0.003999 0.08 118.46 |
|
134. A(C 9,C 10,C 35) 116.54 -0.009139 0.34 116.88 |
|
135. A(C 9,C 10,C 11) 125.05 0.013076 -0.29 124.76 |
|
136. A(C 10,C 11,C 37) 119.16 -0.003752 0.00 119.16 |
|
137. A(C 12,C 11,C 37) 120.85 -0.000517 0.09 120.93 |
|
138. A(C 10,C 11,C 12) 116.70 0.002818 -0.27 116.43 |
|
139. A(H 56,C 12,H 57) 107.34 0.000927 -0.11 107.23 |
|
140. A(C 13,C 12,H 57) 107.80 -0.001572 0.01 107.81 |
|
141. A(C 11,C 12,C 13) 115.81 0.000604 0.16 115.96 |
|
142. A(C 11,C 12,H 57) 110.02 0.001242 -0.14 109.88 |
|
143. A(C 13,C 12,H 56) 109.33 -0.000280 0.05 109.38 |
|
144. A(C 11,C 12,H 56) 106.25 -0.000841 0.02 106.27 |
|
145. A(C 12,C 13,C 14) 115.25 -0.000277 0.11 115.35 |
|
146. A(H 58,C 13,H 59) 106.55 -0.000024 -0.01 106.54 |
|
147. A(C 12,C 13,H 59) 108.67 -0.000199 -0.04 108.63 |
|
148. A(C 14,C 13,H 59) 109.86 0.000571 -0.07 109.79 |
|
149. A(C 14,C 13,H 58) 106.41 -0.000330 0.03 106.44 |
|
150. A(C 12,C 13,H 58) 109.75 0.000281 -0.02 109.73 |
|
151. A(C 13,C 14,C 15) 118.19 -0.000274 -0.02 118.17 |
|
152. A(C 15,C 14,C 38) 119.88 0.000694 -0.00 119.88 |
|
153. A(C 13,C 14,C 38) 121.86 -0.000395 0.04 121.90 |
|
154. A(C 14,C 15,C 16) 120.62 -0.001164 0.05 120.67 |
|
155. A(C 16,C 15,H 60) 120.10 0.000776 -0.05 120.05 |
|
156. A(C 14,C 15,H 60) 119.27 0.000383 -0.01 119.26 |
|
157. A(C 15,C 16,H 61) 120.05 0.000837 -0.06 120.00 |
|
158. A(C 17,C 16,H 61) 119.26 -0.000055 0.07 119.33 |
|
159. A(C 15,C 16,C 17) 120.65 -0.000790 -0.00 120.65 |
|
160. A(C 18,C 17,C 39) 122.51 0.001655 -0.25 122.26 |
|
161. A(C 16,C 17,C 39) 119.55 0.000565 -0.00 119.55 |
|
162. A(C 16,C 17,C 18) 117.91 -0.002219 0.25 118.16 |
|
163. A(C 19,C 18,H 62) 110.31 0.000671 -0.07 110.24 |
|
164. A(C 19,C 18,H 63) 108.95 -0.000201 0.03 108.98 |
|
165. A(H 62,C 18,H 63) 106.49 -0.000188 0.11 106.60 |
|
166. A(C 17,C 18,H 63) 108.09 -0.000100 0.11 108.19 |
|
167. A(C 17,C 18,H 62) 108.07 -0.000097 0.17 108.24 |
|
168. A(C 17,C 18,C 19) 114.60 -0.000106 -0.32 114.29 |
|
169. A(C 20,C 19,H 65) 108.84 0.000496 0.06 108.91 |
|
170. A(C 20,C 19,H 64) 107.24 -0.000336 0.13 107.37 |
|
171. A(C 18,C 19,C 20) 114.88 -0.000350 -0.25 114.62 |
|
172. A(C 18,C 19,H 64) 109.23 0.000159 -0.02 109.21 |
|
173. A(H 64,C 19,H 65) 106.42 -0.000344 0.17 106.59 |
|
174. A(C 18,C 19,H 65) 109.88 0.000352 -0.07 109.81 |
|
175. A(C 19,C 20,C 21) 117.77 -0.003859 0.37 118.13 |
|
176. A(C 21,C 20,C 40) 119.74 0.001495 -0.05 119.69 |
|
177. A(C 19,C 20,C 40) 122.41 0.002355 -0.32 122.09 |
|
178. A(C 20,C 21,C 22) 122.02 -0.000225 -0.03 121.99 |
|
179. A(C 22,C 21,H 66) 118.21 0.000418 -0.03 118.18 |
|
180. A(C 20,C 21,H 66) 119.77 -0.000195 0.06 119.82 |
|
181. A(C 21,C 22,C 23) 120.23 -0.003579 0.16 120.38 |
|
182. A(C 23,C 22,C 42) 120.68 0.003243 -0.15 120.53 |
|
183. A(C 21,C 22,C 42) 119.03 0.000308 0.01 119.04 |
|
184. A(C 22,C 23,C 24) 120.63 -0.000999 0.07 120.70 |
|
185. A(C 24,C 23,H 67) 119.81 0.000730 -0.00 119.81 |
|
186. A(C 22,C 23,H 67) 119.46 0.000202 0.07 119.52 |
|
187. A(C 23,C 24,C 29) 119.52 -0.000301 -0.09 119.43 |
|
188. A(C 23,C 24,C 25) 120.88 -0.000530 0.13 121.02 |
|
189. A(C 25,C 24,C 29) 119.46 0.000749 -0.02 119.43 |
|
190. A(C 24,C 25,C 26) 120.47 -0.000726 0.04 120.51 |
|
191. A(C 26,C 25,H 68) 120.94 0.000239 -0.01 120.93 |
|
192. A(C 24,C 25,H 68) 118.54 0.000440 -0.01 118.52 |
|
193. A(C 25,C 26,C 27) 120.49 -0.000250 -0.02 120.47 |
|
194. A(C 27,C 26,H 69) 119.20 0.000982 -0.07 119.13 |
|
195. A(C 25,C 26,H 69) 120.31 -0.000736 0.09 120.40 |
|
196. A(C 26,C 27,C 28) 119.55 -0.000693 0.02 119.58 |
|
197. A(C 0,C 27,C 28) 118.99 -0.003471 0.19 119.19 |
|
198. A(C 0,C 27,C 26) 121.45 0.004162 -0.20 121.25 |
|
199. A(C 29,C 28,C 33) 121.17 -0.003222 -0.33 120.84 |
|
200. A(C 27,C 28,C 33) 117.97 0.001883 0.31 118.28 |
|
201. A(C 27,C 28,C 29) 120.72 0.001151 0.06 120.78 |
|
202. A(C 28,C 29,C 30) 120.92 -0.001700 0.06 120.98 |
|
203. A(C 24,C 29,C 30) 120.28 0.002081 0.00 120.29 |
|
204. A(C 24,C 29,C 28) 118.28 -0.000686 -0.04 118.24 |
|
205. A(C 31,C 30,C 42) 119.72 -0.001997 0.03 119.75 |
|
206. A(C 29,C 30,C 42) 118.64 -0.001965 0.09 118.72 |
|
207. A(C 29,C 30,C 31) 120.91 0.003865 -0.14 120.76 |
|
208. A(C 32,C 31,C 34) 121.30 0.003717 -0.01 121.29 |
|
209. A(C 30,C 31,C 34) 118.03 0.000950 -0.09 117.94 |
|
210. A(C 30,C 31,C 32) 119.79 -0.004964 0.06 119.85 |
|
211. A(C 31,C 32,C 33) 122.64 0.006257 -0.29 122.35 |
|
212. A(C 5,C 32,C 33) 119.81 0.004411 0.84 120.65 |
|
213. A(C 5,C 32,C 31) 112.24 -0.013721 0.08 112.32 |
|
214. A(C 28,C 33,C 32) 113.00 -0.000089 0.27 113.27 |
|
215. A(C 2,C 33,C 32) 107.54 -0.003851 -0.32 107.22 |
|
216. A(C 2,C 33,C 28) 106.71 -0.001234 0.13 106.84 |
|
217. A(C 32,C 33,H 70) 108.66 -0.000869 -0.11 108.54 |
|
218. A(C 28,C 33,H 70) 107.63 0.001624 -0.14 107.49 |
|
219. A(C 2,C 33,H 70) 113.40 0.004550 0.19 113.59 |
|
220. A(C 35,C 34,C 36) 117.25 -0.003510 0.08 117.33 |
|
221. A(C 31,C 34,C 36) 121.15 -0.002780 0.00 121.15 |
|
222. A(C 31,C 34,C 35) 121.59 0.006310 -0.06 121.53 |
|
223. A(C 10,C 35,C 34) 122.72 0.008355 -0.10 122.62 |
|
224. A(C 6,C 35,C 34) 111.21 -0.020100 0.42 111.64 |
|
225. A(C 6,C 35,C 10) 124.17 0.010983 -0.03 124.14 |
|
226. A(C 37,C 36,C 41) 120.31 -0.001466 -0.02 120.29 |
|
227. A(C 34,C 36,C 41) 119.51 -0.000983 0.08 119.59 |
|
228. A(C 34,C 36,C 37) 119.93 0.002197 -0.08 119.85 |
|
229. A(C 36,C 37,C 38) 118.81 -0.001165 0.15 118.96 |
|
230. A(C 11,C 37,C 38) 121.09 0.001610 -0.11 120.99 |
|
231. A(C 11,C 37,C 36) 120.05 -0.000484 -0.02 120.04 |
|
232. A(C 37,C 38,C 39) 120.13 0.000266 -0.08 120.05 |
|
233. A(C 14,C 38,C 39) 119.28 0.000563 -0.04 119.23 |
|
234. A(C 14,C 38,C 37) 120.56 -0.000852 0.14 120.69 |
|
235. A(C 38,C 39,C 40) 120.07 0.000967 -0.07 120.00 |
|
236. A(C 17,C 39,C 40) 120.07 -0.001109 0.07 120.14 |
|
237. A(C 17,C 39,C 38) 119.81 0.000123 0.00 119.81 |
|
238. A(C 39,C 40,C 41) 119.93 0.001602 0.03 119.96 |
|
239. A(C 20,C 40,C 41) 119.93 0.000528 0.01 119.94 |
|
240. A(C 20,C 40,C 39) 120.05 -0.002138 -0.04 120.01 |
|
241. A(C 40,C 41,C 42) 120.53 -0.002278 0.03 120.56 |
|
242. A(C 36,C 41,C 42) 118.88 0.002398 -0.02 118.86 |
|
243. A(C 36,C 41,C 40) 120.46 -0.000195 -0.02 120.44 |
|
244. A(C 30,C 42,C 41) 121.93 0.002155 -0.01 121.92 |
|
245. A(C 22,C 42,C 41) 118.44 0.000060 -0.07 118.37 |
|
246. A(C 22,C 42,C 30) 119.60 -0.002233 0.07 119.67 |
|
247. D(C 2,C 1,C 0,C 27) -1.34 0.000428 -0.56 -1.90 |
|
248. D(H 44,C 1,C 0,C 27) 177.67 0.001792 -0.65 177.02 |
|
249. D(H 44,C 1,C 0,H 43) -4.98 -0.000435 -0.13 -5.12 |
|
250. D(C 2,C 1,C 0,H 43) 176.01 -0.001799 -0.05 175.96 |
|
251. D(C 3,C 2,C 1,H 44) -8.41 0.003375 0.07 -8.34 |
|
252. D(C 33,C 2,C 1,C 0) 40.39 0.003176 -0.11 40.28 |
|
253. D(C 33,C 2,C 1,H 44) -138.66 0.001861 -0.02 -138.69 |
|
254. D(H 45,C 2,C 1,H 44) 111.53 0.001717 -0.05 111.48 |
|
255. D(H 45,C 2,C 1,C 0) -69.42 0.003032 -0.13 -69.56 |
|
256. D(C 3,C 2,C 1,C 0) 170.64 0.004690 -0.02 170.63 |
|
257. D(H 46,C 3,C 2,C 33) 165.47 -0.003757 -0.61 164.86 |
|
258. D(C 4,C 3,C 2,C 33) -70.37 -0.005589 -0.65 -71.03 |
|
259. D(C 4,C 3,C 2,C 1) 161.50 -0.005937 -1.04 160.46 |
|
260. D(H 47,C 3,C 2,C 33) 46.50 -0.003733 -0.71 45.79 |
|
261. D(H 46,C 3,C 2,C 1) 37.35 -0.004106 -1.00 36.35 |
|
262. D(H 47,C 3,C 2,H 45) 156.91 -0.005190 -0.91 156.00 |
|
263. D(C 4,C 3,C 2,H 45) 40.04 -0.007045 -0.86 39.19 |
|
264. D(H 47,C 3,C 2,C 1) -81.63 -0.004082 -1.10 -82.73 |
|
265. D(H 46,C 3,C 2,H 45) -84.11 -0.005214 -0.81 -84.92 |
|
266. D(H 48,C 4,C 3,C 2) -73.27 -0.004368 -0.20 -73.47 |
|
267. D(C 5,C 4,C 3,C 2) 56.56 0.004720 -0.26 56.30 |
|
268. D(H 48,C 4,C 3,H 47) 166.26 -0.005093 -0.29 165.97 |
|
269. D(H 49,C 4,C 3,C 2) 162.97 -0.008485 0.34 163.30 |
|
270. D(H 49,C 4,C 3,H 46) -76.83 -0.008756 0.24 -76.59 |
|
271. D(H 49,C 4,C 3,H 47) 42.49 -0.009210 0.25 42.75 |
|
272. D(C 5,C 4,C 3,H 46) 176.77 0.004449 -0.36 176.41 |
|
273. D(C 5,C 4,C 3,H 47) -63.91 0.003994 -0.35 -64.26 |
|
274. D(H 48,C 4,C 3,H 46) 46.94 -0.004639 -0.30 46.64 |
|
275. D(C 6,C 5,C 4,H 48) -82.80 -0.000895 -0.78 -83.58 |
|
276. D(C 6,C 5,C 4,H 49) 36.69 0.000702 -1.08 35.60 |
|
277. D(C 6,C 5,C 4,C 3) 150.32 -0.002674 -1.00 149.32 |
|
278. D(C 32,C 5,C 4,H 48) 88.78 -0.002118 2.34 91.13 |
|
279. D(C 32,C 5,C 4,H 49) -151.73 -0.000521 2.04 -149.69 |
|
280. D(C 32,C 5,C 4,C 3) -38.10 -0.003897 2.13 -35.97 |
|
281. D(C 35,C 6,C 5,C 4) 120.40 -0.019796 4.01 124.41 |
|
282. D(C 35,C 6,C 5,C 32) -52.05 -0.018553 1.46 -50.59 |
|
283. D(C 7,C 6,C 5,C 4) -54.54 -0.017662 4.93 -49.61 |
|
284. D(C 7,C 6,C 5,C 32) 133.00 -0.016419 2.38 135.39 |
|
285. D(H 51,C 7,C 6,C 35) 70.19 -0.001535 0.85 71.03 |
|
286. D(H 50,C 7,C 6,C 5) 8.28 0.001425 -0.70 7.58 |
|
287. D(C 8,C 7,C 6,C 35) -50.78 -0.002098 0.85 -49.93 |
|
288. D(C 8,C 7,C 6,C 5) 124.31 -0.003668 -0.15 124.16 |
|
289. D(H 51,C 7,C 6,C 5) -114.72 -0.003105 -0.15 -114.87 |
|
290. D(H 50,C 7,C 6,C 35) -166.81 0.002995 0.30 -166.52 |
|
291. D(H 53,C 8,C 7,H 51) -179.62 -0.003594 1.07 -178.55 |
|
292. D(H 53,C 8,C 7,H 50) 60.63 -0.004139 1.49 62.12 |
|
293. D(H 52,C 8,C 7,H 51) 62.55 -0.002276 0.75 63.30 |
|
294. D(H 52,C 8,C 7,C 6) -173.24 0.003876 0.51 -172.74 |
|
295. D(H 52,C 8,C 7,H 50) -57.20 -0.002821 1.17 -56.03 |
|
296. D(C 9,C 8,C 7,H 51) -58.37 -0.002159 1.11 -57.26 |
|
297. D(H 53,C 8,C 7,C 6) -55.41 0.002558 0.83 -54.58 |
|
298. D(C 9,C 8,C 7,H 50) -178.13 -0.002704 1.53 -176.60 |
|
299. D(C 9,C 8,C 7,C 6) 65.83 0.003993 0.87 66.70 |
|
300. D(H 55,C 9,C 8,H 53) -49.53 -0.001564 -2.07 -51.59 |
|
301. D(H 55,C 9,C 8,C 7) -169.41 -0.004249 -1.93 -171.34 |
|
302. D(H 55,C 9,C 8,H 52) 67.97 -0.001824 -1.81 66.16 |
|
303. D(H 54,C 9,C 8,H 52) -48.11 -0.001915 -1.84 -49.94 |
|
304. D(H 54,C 9,C 8,H 53) -165.61 -0.001656 -2.09 -167.70 |
|
305. D(C 10,C 9,C 8,H 53) 77.43 0.000045 -1.87 75.56 |
|
306. D(H 54,C 9,C 8,C 7) 74.51 -0.004340 -1.96 72.55 |
|
307. D(C 10,C 9,C 8,H 52) -165.07 -0.000214 -1.61 -166.69 |
|
308. D(C 10,C 9,C 8,C 7) -42.46 -0.002639 -1.74 -44.19 |
|
309. D(C 11,C 10,C 9,C 8) -178.99 -0.003807 1.75 -177.24 |
|
310. D(C 11,C 10,C 9,H 54) 63.85 0.000545 1.97 65.82 |
|
311. D(C 35,C 10,C 9,H 55) 124.51 -0.003611 1.89 126.40 |
|
312. D(C 35,C 10,C 9,C 8) -0.94 -0.006106 1.63 0.69 |
|
313. D(C 11,C 10,C 9,H 55) -53.54 -0.001311 2.02 -51.53 |
|
314. D(C 35,C 10,C 9,H 54) -118.10 -0.001754 1.85 -116.25 |
|
315. D(C 37,C 11,C 10,C 35) -13.03 -0.002081 -0.50 -13.53 |
|
316. D(C 37,C 11,C 10,C 9) 164.99 -0.004502 -0.60 164.39 |
|
317. D(C 12,C 11,C 10,C 35) -172.71 0.002285 -0.51 -173.22 |
|
318. D(C 12,C 11,C 10,C 9) 5.31 -0.000136 -0.61 4.71 |
|
319. D(H 57,C 12,C 11,C 37) 142.31 0.000289 -0.90 141.40 |
|
320. D(H 57,C 12,C 11,C 10) -58.39 -0.004837 -0.85 -59.24 |
|
321. D(H 56,C 12,C 11,C 37) -101.81 0.001541 -1.09 -102.90 |
|
322. D(H 56,C 12,C 11,C 10) 57.50 -0.003585 -1.04 56.46 |
|
323. D(C 13,C 12,C 11,C 37) 19.79 0.000940 -0.92 18.87 |
|
324. D(C 13,C 12,C 11,C 10) 179.10 -0.004186 -0.87 178.23 |
|
325. D(H 59,C 13,C 12,H 56) -28.95 -0.000806 1.37 -27.58 |
|
326. D(H 58,C 13,C 12,H 57) -28.72 -0.000736 1.32 -27.41 |
|
327. D(H 58,C 13,C 12,H 56) -145.10 -0.000820 1.42 -143.69 |
|
328. D(H 58,C 13,C 12,C 11) 94.96 0.000077 1.25 96.21 |
|
329. D(H 59,C 13,C 12,C 11) -148.89 0.000091 1.21 -147.68 |
|
330. D(C 14,C 13,C 12,H 57) -148.80 -0.000327 1.22 -147.58 |
|
331. D(C 14,C 13,C 12,H 56) 94.82 -0.000410 1.32 96.13 |
|
332. D(H 59,C 13,C 12,H 57) 87.43 -0.000722 1.27 88.70 |
|
333. D(C 14,C 13,C 12,C 11) -25.12 0.000486 1.15 -23.97 |
|
334. D(C 38,C 14,C 13,H 58) -103.92 -0.001737 -1.02 -104.94 |
|
335. D(C 38,C 14,C 13,H 59) 141.11 -0.001814 -0.99 140.12 |
|
336. D(C 15,C 14,C 13,H 58) 73.03 -0.001181 -0.86 72.17 |
|
337. D(C 15,C 14,C 13,H 59) -41.94 -0.001258 -0.83 -42.77 |
|
338. D(C 38,C 14,C 13,C 12) 17.97 -0.001800 -0.95 17.02 |
|
339. D(C 15,C 14,C 13,C 12) -165.08 -0.001244 -0.79 -165.87 |
|
340. D(H 60,C 15,C 14,C 38) 179.54 0.000151 -0.14 179.40 |
|
341. D(H 60,C 15,C 14,C 13) 2.53 -0.000359 -0.30 2.23 |
|
342. D(C 16,C 15,C 14,C 38) -1.66 -0.000079 -0.23 -1.89 |
|
343. D(C 16,C 15,C 14,C 13) -178.67 -0.000589 -0.39 -179.06 |
|
344. D(H 61,C 16,C 15,C 14) -178.65 -0.000182 0.08 -178.58 |
|
345. D(C 17,C 16,C 15,H 60) -177.83 -0.000169 -0.14 -177.96 |
|
346. D(C 17,C 16,C 15,C 14) 3.39 0.000067 -0.05 3.34 |
|
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000419 -0.02 0.12 |
|
348. D(C 39,C 17,C 16,H 61) -178.81 0.000115 0.15 -178.66 |
|
349. D(C 39,C 17,C 16,C 15) -0.83 -0.000113 0.27 -0.56 |
|
350. D(C 18,C 17,C 16,H 61) 3.02 0.000039 0.10 3.12 |
|
351. D(C 18,C 17,C 16,C 15) -179.01 -0.000190 0.22 -178.78 |
|
352. D(H 63,C 18,C 17,C 39) 145.11 -0.000596 1.09 146.20 |
|
353. D(H 62,C 18,C 17,C 39) -100.01 -0.000917 1.36 -98.64 |
|
354. D(H 62,C 18,C 17,C 16) 78.11 -0.000862 1.42 79.53 |
|
355. D(H 63,C 18,C 17,C 16) -36.77 -0.000541 1.15 -35.63 |
|
356. D(C 19,C 18,C 17,C 39) 23.43 -0.000193 1.18 24.61 |
|
357. D(C 19,C 18,C 17,C 16) -158.46 -0.000138 1.24 -157.22 |
|
358. D(H 65,C 19,C 18,H 63) 88.82 0.000646 -1.36 87.46 |
|
359. D(H 65,C 19,C 18,C 17) -149.97 0.000294 -1.41 -151.38 |
|
360. D(H 64,C 19,C 18,H 63) -27.57 0.000769 -1.50 -29.08 |
|
361. D(H 64,C 19,C 18,H 62) -144.13 0.000732 -1.62 -145.75 |
|
362. D(H 64,C 19,C 18,C 17) 93.64 0.000418 -1.55 92.09 |
|
363. D(C 20,C 19,C 18,H 63) -148.08 0.001323 -1.50 -149.58 |
|
364. D(H 65,C 19,C 18,H 62) -27.74 0.000609 -1.47 -29.21 |
|
365. D(C 20,C 19,C 18,H 62) 95.36 0.001286 -1.62 93.75 |
|
366. D(C 20,C 19,C 18,C 17) -26.87 0.000972 -1.55 -28.42 |
|
367. D(C 40,C 20,C 19,H 65) 141.57 0.000232 0.99 142.56 |
|
368. D(C 40,C 20,C 19,H 64) -103.68 -0.000097 1.29 -102.40 |
|
369. D(C 40,C 20,C 19,C 18) 17.91 -0.000368 1.20 19.11 |
|
370. D(C 21,C 20,C 19,H 65) -41.63 0.000097 0.95 -40.69 |
|
371. D(C 21,C 20,C 19,H 64) 73.11 -0.000233 1.24 74.36 |
|
372. D(C 21,C 20,C 19,C 18) -165.29 -0.000504 1.16 -164.13 |
|
373. D(C 22,C 21,C 20,C 19) -179.76 -0.000783 0.18 -179.58 |
|
374. D(H 66,C 21,C 20,C 40) 177.72 -0.000643 0.10 177.82 |
|
375. D(H 66,C 21,C 20,C 19) 0.84 -0.000546 0.14 0.98 |
|
376. D(C 22,C 21,C 20,C 40) -2.88 -0.000879 0.14 -2.74 |
|
377. D(C 42,C 22,C 21,H 66) -175.22 0.000606 0.21 -175.02 |
|
378. D(C 42,C 22,C 21,C 20) 5.37 0.000843 0.17 5.53 |
|
379. D(C 23,C 22,C 21,H 66) 7.52 0.001170 0.24 7.76 |
|
380. D(C 23,C 22,C 21,C 20) -171.89 0.001407 0.20 -171.69 |
|
381. D(H 67,C 23,C 22,C 42) 179.32 0.000317 0.71 180.04 |
|
382. D(H 67,C 23,C 22,C 21) -3.46 -0.000342 0.69 -2.78 |
|
383. D(C 24,C 23,C 22,C 42) -4.31 -0.000884 0.12 -4.19 |
|
384. D(C 24,C 23,C 22,C 21) 172.90 -0.001543 0.10 173.00 |
|
385. D(C 29,C 24,C 23,H 67) -175.99 0.000027 -0.39 -176.38 |
|
386. D(C 29,C 24,C 23,C 22) 7.66 0.001252 0.17 7.82 |
|
387. D(C 25,C 24,C 23,H 67) 8.40 0.001245 -0.53 7.87 |
|
388. D(C 25,C 24,C 23,C 22) -167.96 0.002470 0.02 -167.93 |
|
389. D(H 68,C 25,C 24,C 29) 174.86 -0.000812 0.17 175.03 |
|
390. D(H 68,C 25,C 24,C 23) -9.52 -0.002075 0.31 -9.21 |
|
391. D(C 26,C 25,C 24,C 29) -7.75 -0.001957 0.47 -7.29 |
|
392. D(C 26,C 25,C 24,C 23) 167.86 -0.003220 0.61 168.47 |
|
393. D(H 69,C 26,C 25,H 68) 4.22 0.000742 0.04 4.26 |
|
394. D(H 69,C 26,C 25,C 24) -173.10 0.001910 -0.26 -173.36 |
|
395. D(C 27,C 26,C 25,H 68) -176.19 0.000144 0.26 -175.93 |
|
396. D(C 27,C 26,C 25,C 24) 6.50 0.001313 -0.04 6.45 |
|
397. D(C 28,C 27,C 26,H 69) -178.15 -0.000074 -0.17 -178.32 |
|
398. D(C 28,C 27,C 26,C 25) 2.25 0.000524 -0.39 1.86 |
|
399. D(C 0,C 27,C 26,H 69) 2.07 0.000838 -0.81 1.27 |
|
400. D(C 0,C 27,C 26,C 25) -177.52 0.001436 -1.03 -178.55 |
|
401. D(C 28,C 27,C 0,H 43) 165.05 0.000493 0.03 165.08 |
|
402. D(C 28,C 27,C 0,C 1) -17.50 -0.001660 0.53 -16.97 |
|
403. D(C 26,C 27,C 0,H 43) -15.17 -0.000407 0.67 -14.50 |
|
404. D(C 26,C 27,C 0,C 1) 162.28 -0.002560 1.17 163.45 |
|
405. D(C 33,C 28,C 27,C 26) 174.45 0.000706 -0.37 174.08 |
|
406. D(C 33,C 28,C 27,C 0) -5.77 -0.000165 0.24 -5.53 |
|
407. D(C 29,C 28,C 27,C 26) -9.83 -0.002258 0.40 -9.43 |
|
408. D(C 29,C 28,C 27,C 0) 169.95 -0.003129 1.01 170.96 |
|
409. D(C 30,C 29,C 28,C 33) 12.14 0.001095 0.57 12.71 |
|
410. D(C 30,C 29,C 28,C 27) -163.44 0.003927 -0.26 -163.70 |
|
411. D(C 24,C 29,C 28,C 33) -176.01 -0.001167 0.86 -175.15 |
|
412. D(C 24,C 29,C 28,C 27) 8.41 0.001665 0.03 8.44 |
|
413. D(C 30,C 29,C 24,C 25) 172.20 -0.002111 -0.14 172.06 |
|
414. D(C 30,C 29,C 24,C 23) -3.48 -0.000854 -0.34 -3.81 |
|
415. D(C 28,C 29,C 24,C 25) 0.30 0.000453 -0.43 -0.13 |
|
416. D(C 28,C 29,C 24,C 23) -175.38 0.001710 -0.62 -176.00 |
|
417. D(C 42,C 30,C 29,C 28) 167.70 -0.002732 0.50 168.20 |
|
418. D(C 42,C 30,C 29,C 24) -3.99 -0.000194 0.21 -3.78 |
|
419. D(C 31,C 30,C 29,C 28) -2.44 -0.001875 0.62 -1.81 |
|
420. D(C 31,C 30,C 29,C 24) -174.12 0.000664 0.33 -173.79 |
|
421. D(C 34,C 31,C 30,C 42) -3.92 -0.001064 0.13 -3.79 |
|
422. D(C 34,C 31,C 30,C 29) 166.11 -0.001920 0.01 166.12 |
|
423. D(C 32,C 31,C 30,C 42) -173.33 0.000292 -0.25 -173.58 |
|
424. D(C 32,C 31,C 30,C 29) -3.31 -0.000564 -0.37 -3.68 |
|
425. D(C 33,C 32,C 31,C 34) -169.81 0.004880 -1.42 -171.23 |
|
426. D(C 33,C 32,C 31,C 30) -0.75 0.003139 -1.05 -1.80 |
|
427. D(C 5,C 32,C 31,C 34) -15.67 -0.001451 0.25 -15.42 |
|
428. D(C 5,C 32,C 31,C 30) 153.39 -0.003193 0.62 154.01 |
|
429. D(C 33,C 32,C 5,C 6) -164.78 0.000042 0.62 -164.16 |
|
430. D(C 33,C 32,C 5,C 4) 23.53 0.002498 -2.45 21.08 |
|
431. D(C 31,C 32,C 5,C 6) 40.26 0.005453 -0.60 39.67 |
|
432. D(C 31,C 32,C 5,C 4) -131.42 0.007910 -3.67 -135.09 |
|
433. D(H 70,C 33,C 32,C 5) 97.69 0.006656 0.67 98.36 |
|
434. D(C 28,C 33,C 32,C 31) 9.34 -0.003097 2.10 11.44 |
|
435. D(C 28,C 33,C 32,C 5) -142.93 0.008048 0.57 -142.36 |
|
436. D(C 2,C 33,C 32,C 5) -25.42 0.004003 0.71 -24.71 |
|
437. D(H 70,C 33,C 28,C 29) 105.06 0.001426 -1.92 103.14 |
|
438. D(H 70,C 33,C 28,C 27) -79.24 -0.001354 -1.16 -80.40 |
|
439. D(C 32,C 33,C 28,C 29) -14.91 0.001471 -1.84 -16.75 |
|
440. D(C 32,C 33,C 28,C 27) 160.78 -0.001309 -1.08 159.71 |
|
441. D(C 2,C 33,C 28,C 29) -132.90 0.007027 -1.70 -134.60 |
|
442. D(C 2,C 33,C 28,C 27) 42.80 0.004247 -0.94 41.86 |
|
443. D(H 70,C 33,C 2,H 45) 175.43 0.000420 0.81 176.24 |
|
444. D(H 70,C 33,C 2,C 3) -70.80 -0.004020 0.67 -70.13 |
|
445. D(H 70,C 33,C 2,C 1) 60.17 -0.000155 0.88 61.05 |
|
446. D(C 32,C 33,C 2,H 45) -64.42 -0.000496 0.54 -63.88 |
|
447. D(C 32,C 33,C 2,C 3) 49.35 -0.004935 0.40 49.74 |
|
448. D(C 2,C 33,C 32,C 31) 126.84 -0.007143 2.25 129.09 |
|
449. D(C 32,C 33,C 2,C 1) -179.68 -0.001070 0.60 -179.08 |
|
450. D(C 28,C 33,C 2,H 45) 57.10 -0.003388 0.79 57.89 |
|
451. D(C 28,C 33,C 2,C 3) 170.87 -0.007828 0.65 171.52 |
|
452. D(H 70,C 33,C 32,C 31) -110.05 -0.004489 2.20 -107.84 |
|
453. D(C 28,C 33,C 2,C 1) -58.16 -0.003963 0.85 -57.31 |
|
454. D(C 36,C 34,C 31,C 32) 178.83 -0.000564 0.17 179.00 |
|
455. D(C 36,C 34,C 31,C 30) 9.58 0.001782 -0.23 9.35 |
|
456. D(C 35,C 34,C 31,C 32) -1.93 0.001219 0.22 -1.71 |
|
457. D(C 35,C 34,C 31,C 30) -171.18 0.003566 -0.18 -171.36 |
|
458. D(C 10,C 35,C 34,C 31) -169.87 0.000652 -0.42 -170.29 |
|
459. D(C 6,C 35,C 34,C 36) 174.31 0.000697 0.33 174.64 |
|
460. D(C 6,C 35,C 34,C 31) -4.95 -0.001022 0.27 -4.68 |
|
461. D(C 34,C 35,C 10,C 11) -0.84 -0.001748 0.66 -0.18 |
|
462. D(C 34,C 35,C 10,C 9) -179.03 0.000033 0.76 -178.27 |
|
463. D(C 6,C 35,C 10,C 11) -163.79 0.004836 -0.27 -164.05 |
|
464. D(C 6,C 35,C 10,C 9) 18.02 0.006617 -0.17 17.85 |
|
465. D(C 34,C 35,C 6,C 7) -153.78 0.003318 -2.19 -155.97 |
|
466. D(C 34,C 35,C 6,C 5) 31.03 0.005910 -0.99 30.05 |
|
467. D(C 10,C 35,C 6,C 7) 10.87 0.001040 -1.45 9.42 |
|
468. D(C 10,C 35,C 34,C 36) 9.40 0.002371 -0.37 9.03 |
|
469. D(C 10,C 35,C 6,C 5) -164.31 0.003632 -0.25 -164.56 |
|
470. D(C 41,C 36,C 34,C 35) 170.04 -0.002964 0.08 170.13 |
|
471. D(C 41,C 36,C 34,C 31) -10.69 -0.001183 0.13 -10.56 |
|
472. D(C 37,C 36,C 34,C 35) -4.15 -0.000045 -0.11 -4.26 |
|
473. D(C 37,C 36,C 34,C 31) 175.12 0.001737 -0.06 175.06 |
|
474. D(C 38,C 37,C 36,C 34) 172.81 -0.002691 0.00 172.82 |
|
475. D(C 11,C 37,C 36,C 41) 176.40 -0.000856 0.08 176.47 |
|
476. D(C 11,C 37,C 36,C 34) -9.46 -0.003769 0.28 -9.17 |
|
477. D(C 38,C 37,C 11,C 12) -5.26 -0.001331 0.36 -4.89 |
|
478. D(C 38,C 37,C 11,C 10) -164.07 0.002570 0.41 -163.66 |
|
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000163 0.07 177.13 |
|
480. D(C 38,C 37,C 36,C 41) -1.33 0.000222 -0.20 -1.54 |
|
481. D(C 36,C 37,C 11,C 10) 18.25 0.003738 0.12 18.37 |
|
482. D(C 39,C 38,C 37,C 36) -3.63 -0.000126 0.16 -3.47 |
|
483. D(C 39,C 38,C 37,C 11) 178.66 0.001014 -0.12 178.54 |
|
484. D(C 14,C 38,C 37,C 36) 174.19 -0.000840 0.22 174.41 |
|
485. D(C 14,C 38,C 37,C 11) -3.51 0.000300 -0.07 -3.58 |
|
486. D(C 39,C 38,C 14,C 15) -2.52 -0.000061 0.29 -2.23 |
|
487. D(C 39,C 38,C 14,C 13) 174.37 0.000475 0.45 174.83 |
|
488. D(C 37,C 38,C 14,C 15) 179.63 0.000653 0.23 179.86 |
|
489. D(C 37,C 38,C 14,C 13) -3.47 0.001188 0.39 -3.08 |
|
490. D(C 40,C 39,C 38,C 14) -172.17 0.000546 0.01 -172.16 |
|
491. D(C 17,C 39,C 38,C 37) -177.13 -0.000655 0.00 -177.13 |
|
492. D(C 17,C 39,C 38,C 14) 5.02 0.000080 -0.06 4.96 |
|
493. D(C 40,C 39,C 17,C 18) -8.08 -0.000427 -0.23 -8.31 |
|
494. D(C 40,C 39,C 17,C 16) 173.83 -0.000433 -0.29 173.55 |
|
495. D(C 38,C 39,C 17,C 18) 174.72 -0.000020 -0.15 174.57 |
|
496. D(C 40,C 39,C 38,C 37) 5.68 -0.000189 0.07 5.75 |
|
497. D(C 38,C 39,C 17,C 16) -3.36 -0.000026 -0.22 -3.58 |
|
498. D(C 41,C 40,C 20,C 21) -2.41 -0.000171 -0.30 -2.72 |
|
499. D(C 41,C 40,C 20,C 19) 174.32 -0.000473 -0.34 173.98 |
|
500. D(C 39,C 40,C 20,C 21) -179.12 -0.000060 -0.22 -179.34 |
|
501. D(C 39,C 40,C 20,C 19) -2.38 -0.000362 -0.26 -2.64 |
|
502. D(C 41,C 40,C 39,C 38) -2.74 0.000399 -0.25 -3.00 |
|
503. D(C 41,C 40,C 39,C 17) -179.93 0.000831 -0.19 -180.12 |
|
504. D(C 20,C 40,C 39,C 38) 173.96 0.000252 -0.34 173.62 |
|
505. D(C 20,C 40,C 39,C 17) -3.23 0.000685 -0.27 -3.50 |
|
506. D(C 42,C 41,C 40,C 39) -178.18 0.000710 0.06 -178.11 |
|
507. D(C 42,C 41,C 40,C 20) 5.12 0.000945 0.15 5.27 |
|
508. D(C 36,C 41,C 40,C 39) -2.25 -0.000455 0.21 -2.04 |
|
509. D(C 36,C 41,C 40,C 20) -178.96 -0.000220 0.30 -178.66 |
|
510. D(C 42,C 41,C 36,C 37) -179.72 -0.001394 0.16 -179.56 |
|
511. D(C 42,C 41,C 36,C 34) 6.11 0.001320 -0.02 6.08 |
|
512. D(C 40,C 41,C 36,C 37) 4.28 -0.000061 0.02 4.31 |
|
513. D(C 40,C 41,C 36,C 34) -169.88 0.002653 -0.16 -170.05 |
|
514. D(C 30,C 42,C 41,C 36) -0.58 -0.000321 -0.04 -0.63 |
|
515. D(C 22,C 42,C 41,C 40) -2.57 -0.000951 0.14 -2.42 |
|
516. D(C 22,C 42,C 41,C 36) -178.56 0.000297 -0.01 -178.57 |
|
517. D(C 41,C 42,C 30,C 31) -0.38 0.000722 -0.02 -0.40 |
|
518. D(C 41,C 42,C 30,C 29) -170.63 0.000976 0.11 -170.52 |
|
519. D(C 22,C 42,C 30,C 31) 177.57 0.000144 -0.06 177.51 |
|
520. D(C 22,C 42,C 30,C 29) 7.32 0.000398 0.08 7.40 |
|
521. D(C 41,C 42,C 22,C 23) 174.69 -0.000675 -0.27 174.42 |
|
522. D(C 41,C 42,C 22,C 21) -2.56 0.000085 -0.31 -2.87 |
|
523. D(C 30,C 42,C 22,C 23) -3.33 -0.000162 -0.24 -3.57 |
|
524. D(C 30,C 42,C 41,C 40) 175.41 -0.001569 0.11 175.52 |
|
525. D(C 30,C 42,C 22,C 21) 179.42 0.000598 -0.28 179.14 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 40 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.915151 -2.260022 4.567049 |
|
C 5.838229 -1.632534 3.395948 |
|
C 7.093818 -1.105790 2.773662 |
|
C 6.951791 -0.604482 1.344355 |
|
C 8.131370 0.317077 1.036973 |
|
C 9.356874 -0.547612 1.318434 |
|
C 10.516995 -0.300341 0.567223 |
|
C 10.498250 -0.187416 -0.933005 |
|
C 11.123824 1.192728 -1.166669 |
|
C 12.601344 1.209601 -0.746794 |
|
C 12.842423 0.531091 0.568055 |
|
C 14.083871 0.451142 1.209035 |
|
C 15.223188 1.194485 0.562366 |
|
C 16.561897 1.133267 1.294421 |
|
C 16.477406 0.856254 2.764250 |
|
C 17.603500 1.079014 3.536218 |
|
C 17.589320 0.822394 4.894363 |
|
C 16.472159 0.273544 5.496678 |
|
C 16.509104 0.044311 6.979778 |
|
C 15.533452 -1.016689 7.477712 |
|
C 14.295004 -1.174951 6.641848 |
|
C 13.239372 -1.846356 7.181909 |
|
C 12.037237 -2.051916 6.468015 |
|
C 10.926284 -2.586561 7.104350 |
|
C 9.699848 -2.658321 6.450909 |
|
C 8.513694 -2.961155 7.158568 |
|
C 7.297236 -2.802185 6.568971 |
|
C 7.203143 -2.464386 5.205604 |
|
C 8.363648 -2.331067 4.449768 |
|
C 9.624825 -2.333868 5.063791 |
|
C 10.777892 -1.862446 4.372596 |
|
C 10.684983 -1.410339 3.021131 |
|
C 9.463697 -1.500449 2.336413 |
|
C 8.226867 -2.102342 2.964070 |
|
C 11.809274 -0.660869 2.471745 |
|
C 11.727732 -0.021334 1.205844 |
|
C 13.020474 -0.556472 3.168607 |
|
C 14.133687 0.091575 2.561768 |
|
C 15.322271 0.328885 3.352410 |
|
C 15.340523 -0.013505 4.722417 |
|
C 14.222334 -0.712128 5.306097 |
|
C 13.093295 -0.994511 4.530009 |
|
C 11.965552 -1.647587 5.102760 |
|
H 5.032552 -2.601844 5.088941 |
|
H 4.905791 -1.503210 2.868309 |
|
H 7.464596 -0.250815 3.371573 |
|
H 5.974162 -0.126357 1.255547 |
|
H 7.004132 -1.419199 0.616113 |
|
H 8.066533 1.287764 1.522676 |
|
H 8.222722 0.453239 -0.042543 |
|
H 9.469080 -0.190459 -1.293265 |
|
H 11.045404 -0.964502 -1.470318 |
|
H 11.066589 1.483098 -2.218925 |
|
H 10.553254 1.922702 -0.586598 |
|
H 13.153520 0.631978 -1.502157 |
|
H 12.987536 2.228349 -0.773907 |
|
H 14.901024 2.238501 0.479963 |
|
H 15.380319 0.823445 -0.452652 |
|
H 17.183495 0.338106 0.863904 |
|
H 17.095438 2.071435 1.124858 |
|
H 18.493399 1.477472 3.069850 |
|
H 18.468166 1.022088 5.491158 |
|
H 16.315860 1.000190 7.479208 |
|
H 17.525763 -0.251560 7.253280 |
|
H 16.039579 -1.989095 7.499782 |
|
H 15.239018 -0.794661 8.505959 |
|
H 13.306462 -2.231633 8.189926 |
|
H 11.000367 -2.887043 8.139364 |
|
H 8.594487 -3.283792 8.186379 |
|
H 6.390199 -2.930866 7.142968 |
|
H 8.036406 -3.080574 2.494352 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.178015 -4.270822 8.630472 |
|
1 C 6.0000 0 12.011 11.032655 -3.085043 6.417412 |
|
2 C 6.0000 0 12.011 13.405373 -2.089641 5.241462 |
|
3 C 6.0000 0 12.011 13.136981 -1.142305 2.540464 |
|
4 C 6.0000 0 12.011 15.366062 0.599188 1.959596 |
|
5 C 6.0000 0 12.011 17.681929 -1.034838 2.491479 |
|
6 C 6.0000 0 12.011 19.874240 -0.567562 1.071897 |
|
7 C 6.0000 0 12.011 19.838817 -0.354164 -1.763124 |
|
8 C 6.0000 0 12.011 21.020980 2.253930 -2.204685 |
|
9 C 6.0000 0 12.011 23.813089 2.285814 -1.411237 |
|
10 C 6.0000 0 12.011 24.268661 1.003616 1.073467 |
|
11 C 6.0000 0 12.011 26.614659 0.852535 2.284745 |
|
12 C 6.0000 0 12.011 28.767656 2.257250 1.062718 |
|
13 C 6.0000 0 12.011 31.297449 2.141564 2.446102 |
|
14 C 6.0000 0 12.011 31.137785 1.618085 5.223676 |
|
15 C 6.0000 0 12.011 33.265794 2.039042 6.682484 |
|
16 C 6.0000 0 12.011 33.238998 1.554100 9.249007 |
|
17 C 6.0000 0 12.011 31.127870 0.516923 10.387215 |
|
18 C 6.0000 0 12.011 31.197685 0.083735 13.189869 |
|
19 C 6.0000 0 12.011 29.353970 -1.921264 14.130829 |
|
20 C 6.0000 0 12.011 27.013643 -2.220335 12.551274 |
|
21 C 6.0000 0 12.011 25.018788 -3.489107 13.571841 |
|
22 C 6.0000 0 12.011 22.747081 -3.877559 12.222777 |
|
23 C 6.0000 0 12.011 20.647684 -4.887892 13.425275 |
|
24 C 6.0000 0 12.011 18.330055 -5.023499 12.190450 |
|
25 C 6.0000 0 12.011 16.088550 -5.595771 13.527734 |
|
26 C 6.0000 0 12.011 13.789778 -5.295362 12.413556 |
|
27 C 6.0000 0 12.011 13.611967 -4.657015 9.837166 |
|
28 C 6.0000 0 12.011 15.805005 -4.405078 8.408843 |
|
29 C 6.0000 0 12.011 18.188284 -4.410371 9.569178 |
|
30 C 6.0000 0 12.011 20.367263 -3.519513 8.263010 |
|
31 C 6.0000 0 12.011 20.191692 -2.665155 5.709109 |
|
32 C 6.0000 0 12.011 17.883795 -2.835438 4.415180 |
|
33 C 6.0000 0 12.011 15.546526 -3.972851 5.601281 |
|
34 C 6.0000 0 12.011 22.316293 -1.248862 4.670921 |
|
35 C 6.0000 0 12.011 22.162202 -0.040316 2.278715 |
|
36 C 6.0000 0 12.011 24.605130 -1.051580 5.987800 |
|
37 C 6.0000 0 12.011 26.708797 0.173052 4.841040 |
|
38 C 6.0000 0 12.011 28.954895 0.621503 6.335136 |
|
39 C 6.0000 0 12.011 28.989388 -0.025521 8.924075 |
|
40 C 6.0000 0 12.011 26.876315 -1.345726 10.027070 |
|
41 C 6.0000 0 12.011 24.742742 -1.879353 8.560477 |
|
42 C 6.0000 0 12.011 22.611617 -3.113487 9.642819 |
|
43 H 1.0000 0 1.008 9.510145 -4.916773 9.616704 |
|
44 H 1.0000 0 1.008 9.270602 -2.840656 5.420319 |
|
45 H 1.0000 0 1.008 14.106042 -0.473971 6.371349 |
|
46 H 1.0000 0 1.008 11.289530 -0.238781 2.372640 |
|
47 H 1.0000 0 1.008 13.235891 -2.681897 1.164285 |
|
48 H 1.0000 0 1.008 15.243539 2.433522 2.877441 |
|
49 H 1.0000 0 1.008 15.538693 0.856497 -0.080394 |
|
50 H 1.0000 0 1.008 17.893968 -0.359914 -2.443917 |
|
51 H 1.0000 0 1.008 20.872790 -1.822644 -2.778498 |
|
52 H 1.0000 0 1.008 20.912823 2.802648 -4.193161 |
|
53 H 1.0000 0 1.008 19.942761 3.633381 -1.108509 |
|
54 H 1.0000 0 1.008 24.856551 1.194266 -2.838666 |
|
55 H 1.0000 0 1.008 24.542885 4.210970 -1.462473 |
|
56 H 1.0000 0 1.008 28.158854 4.230154 0.906998 |
|
57 H 1.0000 0 1.008 29.064592 1.556085 -0.855388 |
|
58 H 1.0000 0 1.008 32.472100 0.638927 1.632543 |
|
59 H 1.0000 0 1.008 32.305696 3.914445 2.125673 |
|
60 H 1.0000 0 1.008 34.947460 2.792017 5.801176 |
|
61 H 1.0000 0 1.008 34.899776 1.931467 10.376786 |
|
62 H 1.0000 0 1.008 30.832507 1.890085 14.133655 |
|
63 H 1.0000 0 1.008 33.118892 -0.475380 13.706712 |
|
64 H 1.0000 0 1.008 30.310412 -3.758846 14.172535 |
|
65 H 1.0000 0 1.008 28.797570 -1.501692 16.073933 |
|
66 H 1.0000 0 1.008 25.145569 -4.217174 15.476717 |
|
67 H 1.0000 0 1.008 20.787681 -5.455721 15.381170 |
|
68 H 1.0000 0 1.008 16.241227 -6.205468 15.470015 |
|
69 H 1.0000 0 1.008 12.075725 -5.538534 13.498253 |
|
70 H 1.0000 0 1.008 15.186607 -5.821442 4.713642 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
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|
|
Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:42.935 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.70977844982652 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.4106961 -0.108411E+03 0.112E-01 1.17 0.0 T |
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2 -108.4106795 0.166443E-04 0.700E-02 1.16 1.0 T |
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3 -108.4102318 0.447676E-03 0.738E-02 1.17 1.0 T |
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4 -108.4107230 -0.491232E-03 0.718E-03 1.17 1.7 T |
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5 -108.4107267 -0.361106E-05 0.243E-03 1.17 4.9 T |
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6 -108.4107271 -0.407754E-06 0.846E-04 1.17 14.0 T |
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7 -108.4107271 -0.741679E-08 0.546E-04 1.17 21.7 T |
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|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6517158 -17.7341 |
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... ... ... ... |
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94 2.0000 -0.3829668 -10.4211 |
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95 2.0000 -0.3801936 -10.3456 |
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96 2.0000 -0.3752438 -10.2109 |
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97 2.0000 -0.3661722 -9.9641 |
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98 2.0000 -0.3632986 -9.8859 |
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99 2.0000 -0.3480843 -9.4719 |
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100 2.0000 -0.3257927 -8.8653 (HOMO) |
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101 -0.2829742 -7.7001 (LUMO) |
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102 -0.2448730 -6.6633 |
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103 -0.2438983 -6.6368 |
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104 -0.2300088 -6.2589 |
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105 -0.2269479 -6.1756 |
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... ... ... |
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200 0.7515684 20.4512 |
|
------------------------------------------------------------- |
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HL-Gap 0.0428186 Eh 1.1652 eV |
|
Fermi-level -0.3043835 Eh -8.2827 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.169 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.368%) |
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Dispersion ... 0 min, 0.002 sec ( 0.906%) |
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classical contributions ... 0 min, 0.000 sec ( 0.210%) |
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integral evaluation ... 0 min, 0.021 sec ( 12.400%) |
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iterations ... 0 min, 0.069 sec ( 41.020%) |
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molecular gradient ... 0 min, 0.075 sec ( 44.583%) |
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printout ... 0 min, 0.001 sec ( 0.506%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.492858528739 Eh :: |
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:: gradient norm 0.118815415876 Eh/a0 :: |
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:: HOMO-LUMO gap 1.165152929667 eV :: |
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::.................................................:: |
|
:: SCC energy -108.410727065563 Eh :: |
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:: -> isotropic ES 0.005863378584 Eh :: |
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:: -> anisotropic ES 0.012257351197 Eh :: |
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:: -> anisotropic XC 0.047721657029 Eh :: |
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:: -> dispersion -0.113566705763 Eh :: |
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:: repulsion energy 1.917837401558 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.492858528739 Eh | |
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| GRADIENT NORM 0.118815415876 Eh/α | |
|
| HOMO-LUMO GAP 1.165152929667 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:43.133 |
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------------------------------------------------------------------------ |
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total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.198 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.175 sec |
|
* ratio c/w: 0.882 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.170 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.146 sec |
|
* ratio c/w: 0.862 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.492858528740 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.492858529 Eh |
|
Current gradient norm .... 0.118815416 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.014419250 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.335773412 -0.029709384 0.000770965 0.007078115 0.008776575 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 2.028219493 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0532985919 RMS(Int)= 0.2739221407 |
|
Iter 1: RMS(Cart)= 0.0010658233 RMS(Int)= 0.0003775212 |
|
Iter 2: RMS(Cart)= 0.0000457116 RMS(Int)= 0.0000143836 |
|
Iter 3: RMS(Cart)= 0.0000023175 RMS(Int)= 0.0000008367 |
|
Iter 4: RMS(Cart)= 0.0000001198 RMS(Int)= 0.0000000432 |
|
Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000024 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0080196496 0.0000050000 NO |
|
RMS gradient 0.0037908363 0.0001000000 NO |
|
MAX gradient 0.0252114574 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0910327941 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0128 Max(Angles) 0.89 |
|
Max(Dihed) 5.22 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3308 0.000264 0.0009 1.3317 |
|
2. B(C 2,C 1) 1.4971 0.001094 0.0004 1.4975 |
|
3. B(C 3,C 2) 1.5213 -0.001505 -0.0001 1.5212 |
|
4. B(C 4,C 3) 1.5281 0.004341 0.0004 1.5285 |
|
5. B(C 5,C 4) 1.5260 0.001164 0.0029 1.5290 |
|
6. B(C 6,C 5) 1.4040 -0.008810 -0.0128 1.3912 |
|
7. B(C 7,C 6) 1.5046 -0.003609 0.0053 1.5099 |
|
8. B(C 8,C 7) 1.5332 0.000134 0.0002 1.5334 |
|
9. B(C 9,C 8) 1.5361 0.004296 -0.0018 1.5343 |
|
10. B(C 10,C 9) 1.4991 -0.002247 0.0010 1.5001 |
|
11. B(C 11,C 10) 1.3994 0.017567 -0.0060 1.3935 |
|
12. B(C 12,C 11) 1.5062 0.001215 -0.0004 1.5058 |
|
13. B(C 13,C 12) 1.5270 -0.000186 0.0002 1.5272 |
|
14. B(C 14,C 13) 1.4981 -0.000886 0.0001 1.4982 |
|
15. B(C 15,C 14) 1.3833 0.003337 -0.0013 1.3821 |
|
16. B(C 16,C 15) 1.3822 -0.004553 0.0014 1.3837 |
|
17. B(C 17,C 16) 1.3828 0.002914 -0.0011 1.3817 |
|
18. B(C 18,C 17) 1.5012 -0.000494 -0.0001 1.5011 |
|
19. B(C 19,C 18) 1.5250 -0.001139 0.0000 1.5250 |
|
20. B(C 20,C 19) 1.5025 -0.000125 -0.0002 1.5023 |
|
21. B(C 21,C 20) 1.3626 0.000161 -0.0007 1.3619 |
|
22. B(C 22,C 21) 1.4132 -0.003253 0.0018 1.4150 |
|
23. B(C 23,C 22) 1.3874 0.001047 -0.0003 1.3871 |
|
24. B(C 24,C 23) 1.3915 -0.002628 0.0009 1.3924 |
|
25. B(C 25,C 24) 1.4140 0.000385 0.0007 1.4147 |
|
26. B(C 26,C 25) 1.3611 0.000254 0.0003 1.3614 |
|
27. B(C 27,C 26) 1.4077 -0.000348 0.0010 1.4088 |
|
28. B(C 27,C 0) 1.4520 -0.000902 0.0007 1.4527 |
|
29. B(C 28,C 27) 1.3913 0.000403 -0.0027 1.3886 |
|
30. B(C 29,C 28) 1.4027 -0.003036 0.0026 1.4053 |
|
31. B(C 29,C 24) 1.4265 -0.000238 -0.0005 1.4260 |
|
32. B(C 30,C 29) 1.4246 0.002268 -0.0024 1.4222 |
|
33. B(C 31,C 30) 1.4281 -0.003512 0.0065 1.4346 |
|
34. B(C 32,C 31) 1.4030 -0.014608 -0.0014 1.4016 |
|
35. B(C 32,C 5) 1.3984 -0.005482 0.0053 1.4037 |
|
36. B(C 33,C 32) 1.5119 -0.003139 -0.0038 1.5082 |
|
37. B(C 33,C 28) 1.5094 -0.002572 -0.0013 1.5081 |
|
38. B(C 33,C 2) 1.5209 -0.004177 0.0005 1.5214 |
|
39. B(C 34,C 31) 1.4586 0.025211 -0.0037 1.4549 |
|
40. B(C 35,C 34) 1.4206 -0.005470 -0.0020 1.4187 |
|
41. B(C 35,C 10) 1.3980 -0.011591 0.0023 1.4003 |
|
42. B(C 35,C 6) 1.3970 -0.002734 0.0042 1.4012 |
|
43. B(C 36,C 34) 1.4013 -0.007329 0.0036 1.4048 |
|
44. B(C 37,C 36) 1.4239 0.008916 -0.0037 1.4202 |
|
45. B(C 37,C 11) 1.4006 -0.011330 0.0034 1.4040 |
|
46. B(C 38,C 37) 1.4471 0.007138 -0.0027 1.4444 |
|
47. B(C 38,C 14) 1.3994 -0.003771 0.0013 1.4008 |
|
48. B(C 39,C 38) 1.4123 -0.003067 0.0006 1.4128 |
|
49. B(C 39,C 17) 1.4009 -0.002765 0.0013 1.4022 |
|
50. B(C 40,C 39) 1.4419 0.006751 -0.0018 1.4401 |
|
51. B(C 40,C 20) 1.4155 -0.002694 0.0026 1.4181 |
|
52. B(C 41,C 40) 1.3988 -0.000464 -0.0011 1.3977 |
|
53. B(C 41,C 36) 1.4320 0.004907 -0.0014 1.4306 |
|
54. B(C 42,C 41) 1.4235 0.003532 0.0014 1.4249 |
|
55. B(C 42,C 30) 1.4106 0.001027 -0.0022 1.4084 |
|
56. B(C 42,C 22) 1.4257 0.000521 0.0001 1.4258 |
|
57. B(H 43,C 0) 1.0808 0.000076 -0.0001 1.0807 |
|
58. B(H 44,C 1) 1.0792 -0.000195 0.0001 1.0793 |
|
59. B(H 45,C 2) 1.1072 0.000672 -0.0001 1.1071 |
|
60. B(H 46,C 3) 1.0919 -0.001042 0.0001 1.0920 |
|
61. B(H 47,C 3) 1.0940 0.000812 -0.0003 1.0937 |
|
62. B(H 48,C 4) 1.0874 0.003114 -0.0008 1.0866 |
|
63. B(H 49,C 4) 1.0919 -0.000981 -0.0011 1.0908 |
|
64. B(H 50,C 7) 1.0904 -0.000563 -0.0004 1.0900 |
|
65. B(H 51,C 7) 1.0918 0.002609 -0.0004 1.0913 |
|
66. B(H 52,C 8) 1.0931 -0.000895 0.0003 1.0934 |
|
67. B(H 53,C 8) 1.0931 0.000690 -0.0005 1.0926 |
|
68. B(H 54,C 9) 1.0996 0.000084 0.0004 1.1000 |
|
69. B(H 55,C 9) 1.0898 -0.000667 0.0003 1.0901 |
|
70. B(H 56,C 12) 1.0957 -0.000009 -0.0001 1.0956 |
|
71. B(H 57,C 12) 1.0921 -0.000725 0.0005 1.0926 |
|
72. B(H 58,C 13) 1.0973 0.000310 -0.0002 1.0971 |
|
73. B(H 59,C 13) 1.0925 -0.000228 0.0002 1.0927 |
|
74. B(H 60,C 15) 1.0808 -0.000108 0.0002 1.0810 |
|
75. B(H 61,C 16) 1.0809 -0.000046 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0957 0.000041 0.0001 1.0957 |
|
77. B(H 63,C 18) 1.0936 0.000115 -0.0001 1.0935 |
|
78. B(H 64,C 19) 1.0965 0.000150 0.0001 1.0965 |
|
79. B(H 65,C 19) 1.0924 -0.000017 -0.0001 1.0923 |
|
80. B(H 66,C 21) 1.0812 -0.000177 0.0001 1.0813 |
|
81. B(H 67,C 23) 1.0803 -0.000235 0.0002 1.0805 |
|
82. B(H 68,C 25) 1.0803 -0.000101 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0811 0.000062 -0.0001 1.0810 |
|
84. B(H 70,C 33) 1.1017 0.000619 -0.0002 1.1016 |
|
85. A(C 1,C 0,C 27) 120.31 -0.000497 -0.09 120.22 |
|
86. A(C 27,C 0,H 43) 117.87 0.000408 0.02 117.89 |
|
87. A(C 1,C 0,H 43) 121.79 0.000025 0.08 121.87 |
|
88. A(C 0,C 1,C 2) 118.89 0.000715 0.01 118.90 |
|
89. A(C 0,C 1,H 44) 122.46 -0.000134 -0.06 122.40 |
|
90. A(C 2,C 1,H 44) 118.64 -0.000563 0.02 118.65 |
|
91. A(C 33,C 2,H 45) 100.89 0.000635 0.01 100.90 |
|
92. A(C 3,C 2,C 33) 113.77 0.000453 -0.31 113.47 |
|
93. A(C 1,C 2,H 45) 109.15 0.001154 -0.13 109.02 |
|
94. A(C 1,C 2,C 33) 110.01 -0.002710 0.38 110.39 |
|
95. A(C 1,C 2,C 3) 115.35 0.004089 -0.00 115.35 |
|
96. A(C 3,C 2,H 45) 106.51 -0.004099 0.04 106.55 |
|
97. A(C 2,C 3,C 4) 108.40 0.003294 -0.02 108.38 |
|
98. A(C 4,C 3,H 46) 114.25 -0.002561 -0.06 114.19 |
|
99. A(C 2,C 3,H 47) 112.06 -0.000861 0.12 112.18 |
|
100. A(C 4,C 3,H 47) 106.16 0.000121 -0.03 106.13 |
|
101. A(C 2,C 3,H 46) 107.72 -0.000865 -0.02 107.70 |
|
102. A(H 46,C 3,H 47) 108.35 0.000817 0.03 108.37 |
|
103. A(C 3,C 4,H 48) 113.73 0.001544 -0.01 113.73 |
|
104. A(C 3,C 4,H 49) 109.79 0.002791 -0.41 109.38 |
|
105. A(C 5,C 4,H 48) 118.12 0.012250 -0.45 117.67 |
|
106. A(C 3,C 4,C 5) 103.95 -0.010572 0.61 104.56 |
|
107. A(H 48,C 4,H 49) 109.59 0.000574 -0.29 109.30 |
|
108. A(C 5,C 4,H 49) 100.71 -0.007893 0.48 101.19 |
|
109. A(C 4,C 5,C 6) 117.72 -0.010189 0.37 118.09 |
|
110. A(C 4,C 5,C 32) 125.57 0.002310 -0.87 124.70 |
|
111. A(C 6,C 5,C 32) 116.51 0.007799 0.66 117.17 |
|
112. A(C 7,C 6,C 35) 116.85 -0.000095 -0.84 116.01 |
|
113. A(C 5,C 6,C 35) 120.44 0.010102 -0.02 120.43 |
|
114. A(C 5,C 6,C 7) 122.44 -0.010232 0.24 122.68 |
|
115. A(C 6,C 7,H 51) 115.53 0.009813 -0.60 114.93 |
|
116. A(C 8,C 7,H 50) 109.71 0.001484 0.18 109.89 |
|
117. A(C 6,C 7,H 50) 109.94 -0.000763 0.43 110.37 |
|
118. A(C 6,C 7,C 8) 102.38 -0.011798 0.48 102.86 |
|
119. A(H 50,C 7,H 51) 107.96 -0.001905 -0.25 107.72 |
|
120. A(C 8,C 7,H 51) 111.18 0.002790 -0.22 110.96 |
|
121. A(C 7,C 8,C 9) 111.14 0.005678 -0.71 110.44 |
|
122. A(C 9,C 8,H 52) 108.09 -0.001063 0.01 108.11 |
|
123. A(C 7,C 8,H 52) 111.37 -0.004074 0.31 111.69 |
|
124. A(C 9,C 8,H 53) 110.47 -0.001666 0.28 110.75 |
|
125. A(H 52,C 8,H 53) 107.83 0.001029 0.08 107.90 |
|
126. A(C 7,C 8,H 53) 107.90 -0.000067 0.05 107.94 |
|
127. A(C 8,C 9,H 55) 110.14 0.002645 0.18 110.32 |
|
128. A(C 10,C 9,H 55) 112.83 0.001061 0.02 112.84 |
|
129. A(C 8,C 9,C 10) 112.92 -0.002537 -0.19 112.73 |
|
130. A(C 10,C 9,H 54) 106.50 0.001280 0.03 106.53 |
|
131. A(C 8,C 9,H 54) 106.83 -0.002910 0.02 106.84 |
|
132. A(H 54,C 9,H 55) 107.22 0.000287 -0.08 107.14 |
|
133. A(C 11,C 10,C 35) 118.41 -0.004357 0.07 118.48 |
|
134. A(C 9,C 10,C 35) 116.79 -0.008131 0.22 117.01 |
|
135. A(C 9,C 10,C 11) 124.77 0.012420 -0.34 124.42 |
|
136. A(C 10,C 11,C 37) 119.25 -0.003071 -0.08 119.17 |
|
137. A(C 12,C 11,C 37) 120.96 -0.000146 0.08 121.04 |
|
138. A(C 10,C 11,C 12) 116.50 0.001697 -0.18 116.32 |
|
139. A(H 56,C 12,H 57) 107.23 0.000802 -0.13 107.10 |
|
140. A(C 13,C 12,H 57) 107.81 -0.001473 0.05 107.85 |
|
141. A(C 11,C 12,C 13) 115.95 0.000352 0.15 116.10 |
|
142. A(C 11,C 12,H 57) 109.89 0.001290 -0.17 109.72 |
|
143. A(C 13,C 12,H 56) 109.39 -0.000015 0.03 109.42 |
|
144. A(C 11,C 12,H 56) 106.27 -0.000870 0.05 106.32 |
|
145. A(C 12,C 13,C 14) 115.36 -0.000122 0.07 115.43 |
|
146. A(H 58,C 13,H 59) 106.54 0.000038 -0.02 106.53 |
|
147. A(C 12,C 13,H 59) 108.62 -0.000338 -0.02 108.60 |
|
148. A(C 14,C 13,H 59) 109.79 0.000586 -0.11 109.68 |
|
149. A(C 14,C 13,H 58) 106.43 -0.000335 0.06 106.50 |
|
150. A(C 12,C 13,H 58) 109.73 0.000191 0.01 109.74 |
|
151. A(C 13,C 14,C 15) 118.15 -0.000162 -0.02 118.13 |
|
152. A(C 15,C 14,C 38) 119.87 0.000543 0.00 119.87 |
|
153. A(C 13,C 14,C 38) 121.91 -0.000357 0.04 121.95 |
|
154. A(C 14,C 15,C 16) 120.67 -0.000995 0.05 120.71 |
|
155. A(C 16,C 15,H 60) 120.06 0.000735 -0.05 120.00 |
|
156. A(C 14,C 15,H 60) 119.26 0.000255 0.01 119.27 |
|
157. A(C 15,C 16,H 61) 119.99 0.000702 -0.06 119.93 |
|
158. A(C 17,C 16,H 61) 119.32 -0.000119 0.07 119.40 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000589 -0.01 120.66 |
|
160. A(C 18,C 17,C 39) 122.32 0.001530 -0.21 122.11 |
|
161. A(C 16,C 17,C 39) 119.55 0.000439 0.00 119.55 |
|
162. A(C 16,C 17,C 18) 118.10 -0.001966 0.21 118.31 |
|
163. A(C 19,C 18,H 62) 110.20 0.000500 -0.08 110.12 |
|
164. A(C 19,C 18,H 63) 108.96 -0.000186 0.03 108.98 |
|
165. A(H 62,C 18,H 63) 106.62 -0.000121 0.10 106.72 |
|
166. A(C 17,C 18,H 63) 108.14 -0.000114 0.07 108.21 |
|
167. A(C 17,C 18,H 62) 108.23 0.000041 0.13 108.35 |
|
168. A(C 17,C 18,C 19) 114.40 -0.000132 -0.22 114.18 |
|
169. A(C 20,C 19,H 65) 108.84 0.000445 0.01 108.85 |
|
170. A(C 20,C 19,H 64) 107.35 -0.000309 0.11 107.46 |
|
171. A(C 18,C 19,C 20) 114.77 -0.000153 -0.14 114.63 |
|
172. A(C 18,C 19,H 64) 109.16 0.000005 -0.02 109.14 |
|
173. A(H 64,C 19,H 65) 106.60 -0.000175 0.14 106.74 |
|
174. A(C 18,C 19,H 65) 109.78 0.000172 -0.07 109.71 |
|
175. A(C 19,C 20,C 21) 118.03 -0.003125 0.28 118.31 |
|
176. A(C 21,C 20,C 40) 119.69 0.001158 -0.04 119.65 |
|
177. A(C 19,C 20,C 40) 122.20 0.001959 -0.24 121.96 |
|
178. A(C 20,C 21,C 22) 122.04 -0.000222 0.02 122.05 |
|
179. A(C 22,C 21,H 66) 118.16 0.000417 -0.06 118.10 |
|
180. A(C 20,C 21,H 66) 119.80 -0.000197 0.05 119.85 |
|
181. A(C 21,C 22,C 23) 120.37 -0.002785 0.12 120.49 |
|
182. A(C 23,C 22,C 42) 120.55 0.002554 -0.13 120.41 |
|
183. A(C 21,C 22,C 42) 119.03 0.000204 0.01 119.04 |
|
184. A(C 22,C 23,C 24) 120.68 -0.000837 0.03 120.71 |
|
185. A(C 24,C 23,H 67) 119.74 0.000628 -0.11 119.63 |
|
186. A(C 22,C 23,H 67) 119.45 0.000120 -0.03 119.42 |
|
187. A(C 23,C 24,C 29) 119.42 -0.000498 -0.10 119.33 |
|
188. A(C 23,C 24,C 25) 121.02 0.000022 0.14 121.16 |
|
189. A(C 25,C 24,C 29) 119.42 0.000397 -0.03 119.39 |
|
190. A(C 24,C 25,C 26) 120.52 -0.000545 0.05 120.57 |
|
191. A(C 26,C 25,H 68) 120.92 0.000157 -0.01 120.91 |
|
192. A(C 24,C 25,H 68) 118.51 0.000350 -0.02 118.49 |
|
193. A(C 25,C 26,C 27) 120.48 -0.000251 -0.01 120.48 |
|
194. A(C 27,C 26,H 69) 119.12 0.000803 -0.09 119.03 |
|
195. A(C 25,C 26,H 69) 120.39 -0.000553 0.10 120.49 |
|
196. A(C 26,C 27,C 28) 119.56 -0.000617 0.01 119.57 |
|
197. A(C 0,C 27,C 28) 119.17 -0.003034 0.18 119.36 |
|
198. A(C 0,C 27,C 26) 121.26 0.003655 -0.20 121.06 |
|
199. A(C 29,C 28,C 33) 120.84 -0.003263 -0.38 120.46 |
|
200. A(C 27,C 28,C 33) 118.27 0.001934 0.35 118.62 |
|
201. A(C 27,C 28,C 29) 120.79 0.001181 0.08 120.87 |
|
202. A(C 28,C 29,C 30) 120.98 -0.001510 0.04 121.02 |
|
203. A(C 24,C 29,C 30) 120.30 0.001824 0.02 120.32 |
|
204. A(C 24,C 29,C 28) 118.25 -0.000599 -0.03 118.22 |
|
205. A(C 31,C 30,C 42) 119.76 -0.001951 0.06 119.82 |
|
206. A(C 29,C 30,C 42) 118.73 -0.001228 0.07 118.80 |
|
207. A(C 29,C 30,C 31) 120.75 0.003078 -0.16 120.59 |
|
208. A(C 32,C 31,C 34) 121.34 0.003360 0.05 121.39 |
|
209. A(C 30,C 31,C 34) 117.97 0.000765 -0.13 117.84 |
|
210. A(C 30,C 31,C 32) 119.88 -0.004390 0.06 119.94 |
|
211. A(C 31,C 32,C 33) 122.35 0.005929 -0.32 122.03 |
|
212. A(C 5,C 32,C 33) 120.73 0.005500 0.89 121.61 |
|
213. A(C 5,C 32,C 31) 112.21 -0.014115 0.11 112.32 |
|
214. A(C 28,C 33,C 32) 113.25 0.000325 0.29 113.55 |
|
215. A(C 2,C 33,C 32) 107.25 -0.004216 -0.25 107.00 |
|
216. A(C 2,C 33,C 28) 106.86 -0.000998 0.14 107.00 |
|
217. A(C 32,C 33,H 70) 108.54 -0.000857 -0.14 108.40 |
|
218. A(C 28,C 33,H 70) 107.50 0.001393 -0.13 107.38 |
|
219. A(C 2,C 33,H 70) 113.55 0.004510 0.11 113.67 |
|
220. A(C 35,C 34,C 36) 117.34 -0.003352 0.06 117.40 |
|
221. A(C 31,C 34,C 36) 121.15 -0.002517 0.04 121.19 |
|
222. A(C 31,C 34,C 35) 121.51 0.005887 -0.10 121.41 |
|
223. A(C 10,C 35,C 34) 122.59 0.008302 -0.12 122.47 |
|
224. A(C 6,C 35,C 34) 111.54 -0.019386 0.51 112.06 |
|
225. A(C 6,C 35,C 10) 124.15 0.010385 -0.09 124.06 |
|
226. A(C 37,C 36,C 41) 120.31 -0.000915 -0.03 120.28 |
|
227. A(C 34,C 36,C 41) 119.60 -0.000692 0.09 119.69 |
|
228. A(C 34,C 36,C 37) 119.85 0.001370 -0.05 119.80 |
|
229. A(C 36,C 37,C 38) 118.94 -0.001119 0.17 119.11 |
|
230. A(C 11,C 37,C 38) 120.98 0.001211 -0.10 120.88 |
|
231. A(C 11,C 37,C 36) 120.04 -0.000125 -0.03 120.01 |
|
232. A(C 37,C 38,C 39) 120.06 0.000184 -0.08 119.98 |
|
233. A(C 14,C 38,C 39) 119.24 0.000584 -0.03 119.20 |
|
234. A(C 14,C 38,C 37) 120.67 -0.000790 0.13 120.80 |
|
235. A(C 38,C 39,C 40) 120.01 0.000845 -0.07 119.94 |
|
236. A(C 17,C 39,C 40) 120.13 -0.000877 0.09 120.22 |
|
237. A(C 17,C 39,C 38) 119.80 0.000012 -0.00 119.79 |
|
238. A(C 39,C 40,C 41) 119.94 0.001373 0.04 119.98 |
|
239. A(C 20,C 40,C 41) 119.93 0.000615 -0.01 119.93 |
|
240. A(C 20,C 40,C 39) 120.04 -0.001996 -0.03 120.01 |
|
241. A(C 40,C 41,C 42) 120.58 -0.001882 0.05 120.64 |
|
242. A(C 36,C 41,C 42) 118.85 0.002163 -0.03 118.82 |
|
243. A(C 36,C 41,C 40) 120.45 -0.000354 -0.02 120.42 |
|
244. A(C 30,C 42,C 41) 121.91 0.001968 0.01 121.92 |
|
245. A(C 22,C 42,C 41) 118.40 0.000015 -0.05 118.35 |
|
246. A(C 22,C 42,C 30) 119.66 -0.001999 0.05 119.71 |
|
247. D(C 2,C 1,C 0,C 27) -1.91 0.000341 -0.60 -2.51 |
|
248. D(H 44,C 1,C 0,C 27) 177.02 0.001515 -0.56 176.46 |
|
249. D(H 44,C 1,C 0,H 43) -5.12 -0.000520 -0.06 -5.18 |
|
250. D(C 2,C 1,C 0,H 43) 175.95 -0.001693 -0.11 175.84 |
|
251. D(C 3,C 2,C 1,H 44) -8.35 0.003443 -0.20 -8.55 |
|
252. D(C 33,C 2,C 1,C 0) 40.29 0.002859 -0.07 40.21 |
|
253. D(C 33,C 2,C 1,H 44) -138.69 0.001727 -0.12 -138.81 |
|
254. D(H 45,C 2,C 1,H 44) 111.48 0.001744 -0.25 111.23 |
|
255. D(H 45,C 2,C 1,C 0) -69.55 0.002876 -0.20 -69.75 |
|
256. D(C 3,C 2,C 1,C 0) 170.62 0.004575 -0.16 170.47 |
|
257. D(H 46,C 3,C 2,C 33) 164.85 -0.003817 -0.46 164.38 |
|
258. D(C 4,C 3,C 2,C 33) -71.05 -0.005458 -0.56 -71.61 |
|
259. D(C 4,C 3,C 2,C 1) 160.45 -0.005800 -0.82 159.63 |
|
260. D(H 47,C 3,C 2,C 33) 45.77 -0.003758 -0.54 45.22 |
|
261. D(H 46,C 3,C 2,C 1) 36.35 -0.004158 -0.72 35.63 |
|
262. D(H 47,C 3,C 2,H 45) 156.00 -0.005156 -0.67 155.33 |
|
263. D(C 4,C 3,C 2,H 45) 39.18 -0.006856 -0.69 38.49 |
|
264. D(H 47,C 3,C 2,C 1) -82.73 -0.004100 -0.80 -83.53 |
|
265. D(H 46,C 3,C 2,H 45) -84.92 -0.005214 -0.59 -85.51 |
|
266. D(H 48,C 4,C 3,C 2) -73.48 -0.004217 -0.26 -73.74 |
|
267. D(C 5,C 4,C 3,C 2) 56.29 0.004435 -0.34 55.95 |
|
268. D(H 48,C 4,C 3,H 47) 165.96 -0.005023 -0.37 165.59 |
|
269. D(H 49,C 4,C 3,C 2) 163.32 -0.008200 0.35 163.68 |
|
270. D(H 49,C 4,C 3,H 46) -76.57 -0.008604 0.28 -76.29 |
|
271. D(H 49,C 4,C 3,H 47) 42.76 -0.009006 0.25 43.01 |
|
272. D(C 5,C 4,C 3,H 46) 176.39 0.004031 -0.41 175.98 |
|
273. D(C 5,C 4,C 3,H 47) -64.27 0.003629 -0.45 -64.72 |
|
274. D(H 48,C 4,C 3,H 46) 46.62 -0.004622 -0.33 46.29 |
|
275. D(C 6,C 5,C 4,H 48) -83.52 -0.000846 -0.62 -84.14 |
|
276. D(C 6,C 5,C 4,H 49) 35.69 0.000515 -0.93 34.76 |
|
277. D(C 6,C 5,C 4,C 3) 149.40 -0.002611 -0.87 148.53 |
|
278. D(C 32,C 5,C 4,H 48) 91.08 -0.001543 2.46 93.53 |
|
279. D(C 32,C 5,C 4,H 49) -149.72 -0.000182 2.15 -147.57 |
|
280. D(C 32,C 5,C 4,C 3) -36.01 -0.003309 2.20 -33.80 |
|
281. D(C 35,C 6,C 5,C 4) 124.43 -0.018795 4.41 128.84 |
|
282. D(C 35,C 6,C 5,C 32) -50.66 -0.017970 1.75 -48.91 |
|
283. D(C 7,C 6,C 5,C 4) -49.43 -0.016251 5.22 -44.22 |
|
284. D(C 7,C 6,C 5,C 32) 135.48 -0.015425 2.55 138.04 |
|
285. D(H 51,C 7,C 6,C 35) 71.02 -0.001046 -0.07 70.94 |
|
286. D(H 50,C 7,C 6,C 5) 7.55 0.001181 -1.36 6.20 |
|
287. D(C 8,C 7,C 6,C 35) -49.96 -0.001687 0.18 -49.78 |
|
288. D(C 8,C 7,C 6,C 5) 124.10 -0.003522 -0.67 123.44 |
|
289. D(H 51,C 7,C 6,C 5) -114.92 -0.002881 -0.92 -115.84 |
|
290. D(H 50,C 7,C 6,C 35) -166.51 0.003016 -0.50 -167.02 |
|
291. D(H 53,C 8,C 7,H 51) -178.54 -0.003589 1.70 -176.84 |
|
292. D(H 53,C 8,C 7,H 50) 62.11 -0.003934 2.04 64.15 |
|
293. D(H 52,C 8,C 7,H 51) 63.30 -0.002457 1.40 64.70 |
|
294. D(H 52,C 8,C 7,C 6) -172.76 0.003475 0.87 -171.89 |
|
295. D(H 52,C 8,C 7,H 50) -56.05 -0.002801 1.73 -54.31 |
|
296. D(C 9,C 8,C 7,H 51) -57.29 -0.002212 1.66 -55.63 |
|
297. D(H 53,C 8,C 7,C 6) -54.60 0.002343 1.18 -53.43 |
|
298. D(C 9,C 8,C 7,H 50) -176.64 -0.002556 1.99 -174.65 |
|
299. D(C 9,C 8,C 7,C 6) 66.65 0.003720 1.13 67.78 |
|
300. D(H 55,C 9,C 8,H 53) -51.59 -0.001631 -1.58 -53.17 |
|
301. D(H 55,C 9,C 8,C 7) -171.33 -0.004144 -1.37 -172.70 |
|
302. D(H 55,C 9,C 8,H 52) 66.16 -0.001961 -1.31 64.85 |
|
303. D(H 54,C 9,C 8,H 52) -49.96 -0.002047 -1.31 -51.27 |
|
304. D(H 54,C 9,C 8,H 53) -167.71 -0.001716 -1.58 -169.29 |
|
305. D(C 10,C 9,C 8,H 53) 75.54 -0.000054 -1.53 74.01 |
|
306. D(H 54,C 9,C 8,C 7) 72.55 -0.004230 -1.37 71.18 |
|
307. D(C 10,C 9,C 8,H 52) -166.70 -0.000384 -1.27 -167.97 |
|
308. D(C 10,C 9,C 8,C 7) -44.19 -0.002568 -1.33 -45.52 |
|
309. D(C 11,C 10,C 9,C 8) -177.26 -0.003373 1.24 -176.01 |
|
310. D(C 11,C 10,C 9,H 54) 65.81 0.000753 1.28 67.08 |
|
311. D(C 35,C 10,C 9,H 55) 126.41 -0.003399 1.13 127.54 |
|
312. D(C 35,C 10,C 9,C 8) 0.71 -0.005789 1.01 1.72 |
|
313. D(C 11,C 10,C 9,H 55) -51.55 -0.000983 1.36 -50.20 |
|
314. D(C 35,C 10,C 9,H 54) -116.22 -0.001662 1.04 -115.18 |
|
315. D(C 37,C 11,C 10,C 35) -13.52 -0.002216 -0.38 -13.90 |
|
316. D(C 37,C 11,C 10,C 9) 164.42 -0.004730 -0.64 163.78 |
|
317. D(C 12,C 11,C 10,C 35) -173.24 0.002288 -0.74 -173.98 |
|
318. D(C 12,C 11,C 10,C 9) 4.70 -0.000227 -1.01 3.70 |
|
319. D(H 57,C 12,C 11,C 37) 141.41 0.000344 -0.91 140.50 |
|
320. D(H 57,C 12,C 11,C 10) -59.24 -0.004865 -0.49 -59.73 |
|
321. D(H 56,C 12,C 11,C 37) -102.89 0.001456 -1.12 -104.01 |
|
322. D(H 56,C 12,C 11,C 10) 56.46 -0.003752 -0.70 55.76 |
|
323. D(C 13,C 12,C 11,C 37) 18.89 0.001009 -0.95 17.94 |
|
324. D(C 13,C 12,C 11,C 10) 178.24 -0.004199 -0.53 177.71 |
|
325. D(H 59,C 13,C 12,H 56) -27.58 -0.000848 1.38 -26.20 |
|
326. D(H 58,C 13,C 12,H 57) -27.40 -0.000676 1.30 -26.11 |
|
327. D(H 58,C 13,C 12,H 56) -143.69 -0.000808 1.41 -142.28 |
|
328. D(H 58,C 13,C 12,C 11) 96.21 0.000099 1.22 97.43 |
|
329. D(H 59,C 13,C 12,C 11) -147.68 0.000059 1.19 -146.49 |
|
330. D(C 14,C 13,C 12,H 57) -147.58 -0.000299 1.16 -146.42 |
|
331. D(C 14,C 13,C 12,H 56) 96.14 -0.000431 1.27 97.41 |
|
332. D(H 59,C 13,C 12,H 57) 88.70 -0.000716 1.27 89.97 |
|
333. D(C 14,C 13,C 12,C 11) -23.96 0.000476 1.08 -22.88 |
|
334. D(C 38,C 14,C 13,H 58) -104.94 -0.001698 -0.92 -105.85 |
|
335. D(C 38,C 14,C 13,H 59) 140.12 -0.001852 -0.88 139.25 |
|
336. D(C 15,C 14,C 13,H 58) 72.17 -0.001133 -0.69 71.47 |
|
337. D(C 15,C 14,C 13,H 59) -42.77 -0.001287 -0.66 -43.43 |
|
338. D(C 38,C 14,C 13,C 12) 17.02 -0.001781 -0.81 16.21 |
|
339. D(C 15,C 14,C 13,C 12) -165.87 -0.001216 -0.59 -166.47 |
|
340. D(H 60,C 15,C 14,C 38) 179.40 0.000133 -0.10 179.30 |
|
341. D(H 60,C 15,C 14,C 13) 2.23 -0.000394 -0.31 1.92 |
|
342. D(C 16,C 15,C 14,C 38) -1.89 -0.000122 -0.17 -2.07 |
|
343. D(C 16,C 15,C 14,C 13) -179.06 -0.000649 -0.39 -179.45 |
|
344. D(H 61,C 16,C 15,C 14) -178.58 -0.000158 0.08 -178.50 |
|
345. D(C 17,C 16,C 15,H 60) -177.96 -0.000205 -0.15 -178.11 |
|
346. D(C 17,C 16,C 15,C 14) 3.34 0.000058 -0.07 3.27 |
|
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000422 0.01 0.13 |
|
348. D(C 39,C 17,C 16,H 61) -178.65 0.000140 0.09 -178.57 |
|
349. D(C 39,C 17,C 16,C 15) -0.56 -0.000059 0.24 -0.32 |
|
350. D(C 18,C 17,C 16,H 61) 3.12 0.000045 0.11 3.22 |
|
351. D(C 18,C 17,C 16,C 15) -178.79 -0.000154 0.26 -178.53 |
|
352. D(H 63,C 18,C 17,C 39) 146.20 -0.000637 0.98 147.18 |
|
353. D(H 62,C 18,C 17,C 39) -98.67 -0.000816 1.20 -97.47 |
|
354. D(H 62,C 18,C 17,C 16) 79.51 -0.000742 1.19 80.70 |
|
355. D(H 63,C 18,C 17,C 16) -35.62 -0.000562 0.97 -34.65 |
|
356. D(C 19,C 18,C 17,C 39) 24.60 -0.000227 1.05 25.64 |
|
357. D(C 19,C 18,C 17,C 16) -157.22 -0.000153 1.04 -156.19 |
|
358. D(H 65,C 19,C 18,H 63) 87.44 0.000718 -1.37 86.07 |
|
359. D(H 65,C 19,C 18,C 17) -151.42 0.000345 -1.41 -152.83 |
|
360. D(H 64,C 19,C 18,H 63) -29.08 0.000829 -1.48 -30.56 |
|
361. D(H 64,C 19,C 18,H 62) -145.73 0.000799 -1.57 -147.31 |
|
362. D(H 64,C 19,C 18,C 17) 92.07 0.000456 -1.52 90.55 |
|
363. D(C 20,C 19,C 18,H 63) -149.62 0.001329 -1.51 -151.13 |
|
364. D(H 65,C 19,C 18,H 62) -29.22 0.000689 -1.46 -30.68 |
|
365. D(C 20,C 19,C 18,H 62) 93.73 0.001299 -1.60 92.13 |
|
366. D(C 20,C 19,C 18,C 17) -28.47 0.000956 -1.55 -30.02 |
|
367. D(C 40,C 20,C 19,H 65) 142.56 0.000117 1.04 143.60 |
|
368. D(C 40,C 20,C 19,H 64) -102.42 -0.000025 1.27 -101.15 |
|
369. D(C 40,C 20,C 19,C 18) 19.11 -0.000346 1.22 20.33 |
|
370. D(C 21,C 20,C 19,H 65) -40.69 -0.000015 1.04 -39.65 |
|
371. D(C 21,C 20,C 19,H 64) 74.33 -0.000157 1.27 75.60 |
|
372. D(C 21,C 20,C 19,C 18) -164.14 -0.000477 1.22 -162.91 |
|
373. D(C 22,C 21,C 20,C 19) -179.58 -0.000745 0.16 -179.42 |
|
374. D(H 66,C 21,C 20,C 40) 177.81 -0.000621 0.16 177.97 |
|
375. D(H 66,C 21,C 20,C 19) 0.97 -0.000525 0.17 1.14 |
|
376. D(C 22,C 21,C 20,C 40) -2.74 -0.000841 0.16 -2.59 |
|
377. D(C 42,C 22,C 21,H 66) -175.01 0.000607 0.25 -174.76 |
|
378. D(C 42,C 22,C 21,C 20) 5.53 0.000827 0.26 5.79 |
|
379. D(C 23,C 22,C 21,H 66) 7.73 0.001187 0.17 7.91 |
|
380. D(C 23,C 22,C 21,C 20) -171.72 0.001406 0.18 -171.54 |
|
381. D(H 67,C 23,C 22,C 42) -180.00 0.000486 -0.82 -180.81 |
|
382. D(H 67,C 23,C 22,C 21) -2.78 -0.000170 -0.74 -3.52 |
|
383. D(C 24,C 23,C 22,C 42) -4.19 -0.000898 0.34 -3.85 |
|
384. D(C 24,C 23,C 22,C 21) 173.02 -0.001554 0.42 173.44 |
|
385. D(C 29,C 24,C 23,H 67) -176.39 -0.000108 1.14 -175.25 |
|
386. D(C 29,C 24,C 23,C 22) 7.82 0.001301 0.01 7.83 |
|
387. D(C 25,C 24,C 23,H 67) 7.84 0.001117 0.81 8.65 |
|
388. D(C 25,C 24,C 23,C 22) -167.95 0.002526 -0.32 -168.27 |
|
389. D(H 68,C 25,C 24,C 29) 175.03 -0.000782 0.19 175.22 |
|
390. D(H 68,C 25,C 24,C 23) -9.20 -0.002045 0.52 -8.68 |
|
391. D(C 26,C 25,C 24,C 29) -7.29 -0.001862 0.43 -6.86 |
|
392. D(C 26,C 25,C 24,C 23) 168.48 -0.003125 0.76 169.24 |
|
393. D(H 69,C 26,C 25,H 68) 4.27 0.000774 0.02 4.28 |
|
394. D(H 69,C 26,C 25,C 24) -173.36 0.001877 -0.23 -173.59 |
|
395. D(C 27,C 26,C 25,H 68) -175.92 0.000231 0.23 -175.69 |
|
396. D(C 27,C 26,C 25,C 24) 6.45 0.001334 -0.01 6.44 |
|
397. D(C 28,C 27,C 26,H 69) -178.32 -0.000028 -0.21 -178.53 |
|
398. D(C 28,C 27,C 26,C 25) 1.87 0.000510 -0.43 1.44 |
|
399. D(C 0,C 27,C 26,H 69) 1.27 0.000808 -0.92 0.35 |
|
400. D(C 0,C 27,C 26,C 25) -178.54 0.001346 -1.14 -179.68 |
|
401. D(C 28,C 27,C 0,H 43) 165.08 0.000460 0.02 165.10 |
|
402. D(C 28,C 27,C 0,C 1) -16.97 -0.001503 0.49 -16.48 |
|
403. D(C 26,C 27,C 0,H 43) -14.51 -0.000382 0.73 -13.77 |
|
404. D(C 26,C 27,C 0,C 1) 163.44 -0.002345 1.21 164.65 |
|
405. D(C 33,C 28,C 27,C 26) 174.10 0.000604 -0.34 173.76 |
|
406. D(C 33,C 28,C 27,C 0) -5.50 -0.000242 0.37 -5.13 |
|
407. D(C 29,C 28,C 27,C 26) -9.44 -0.002224 0.48 -8.96 |
|
408. D(C 29,C 28,C 27,C 0) 170.97 -0.003071 1.18 172.15 |
|
409. D(C 30,C 29,C 28,C 33) 12.68 0.001207 0.52 13.20 |
|
410. D(C 30,C 29,C 28,C 27) -163.70 0.003919 -0.35 -164.04 |
|
411. D(C 24,C 29,C 28,C 33) -175.20 -0.000999 0.79 -174.41 |
|
412. D(C 24,C 29,C 28,C 27) 8.43 0.001713 -0.08 8.35 |
|
413. D(C 30,C 29,C 24,C 25) 172.04 -0.002090 -0.11 171.93 |
|
414. D(C 30,C 29,C 24,C 23) -3.80 -0.000869 -0.40 -4.20 |
|
415. D(C 28,C 29,C 24,C 25) -0.14 0.000372 -0.38 -0.52 |
|
416. D(C 28,C 29,C 24,C 23) -175.98 0.001592 -0.68 -176.65 |
|
417. D(C 42,C 30,C 29,C 28) 168.17 -0.002681 0.74 168.91 |
|
418. D(C 42,C 30,C 29,C 24) -3.79 -0.000233 0.46 -3.33 |
|
419. D(C 31,C 30,C 29,C 28) -1.82 -0.001813 0.78 -1.04 |
|
420. D(C 31,C 30,C 29,C 24) -173.79 0.000634 0.51 -173.28 |
|
421. D(C 34,C 31,C 30,C 42) -3.78 -0.001145 0.19 -3.59 |
|
422. D(C 34,C 31,C 30,C 29) 166.11 -0.001943 0.13 166.25 |
|
423. D(C 32,C 31,C 30,C 42) -173.58 0.000137 -0.50 -174.08 |
|
424. D(C 32,C 31,C 30,C 29) -3.68 -0.000660 -0.55 -4.24 |
|
425. D(C 33,C 32,C 31,C 34) -171.25 0.004637 -1.62 -172.87 |
|
426. D(C 33,C 32,C 31,C 30) -1.80 0.003003 -0.96 -2.76 |
|
427. D(C 5,C 32,C 31,C 34) -15.49 -0.000980 0.27 -15.22 |
|
428. D(C 5,C 32,C 31,C 30) 153.96 -0.002614 0.93 154.89 |
|
429. D(C 33,C 32,C 5,C 6) -164.18 0.000356 0.65 -163.53 |
|
430. D(C 33,C 32,C 5,C 4) 21.17 0.001911 -2.37 18.81 |
|
431. D(C 31,C 32,C 5,C 6) 39.62 0.005643 -0.80 38.82 |
|
432. D(C 31,C 32,C 5,C 4) -135.03 0.007198 -3.81 -138.84 |
|
433. D(H 70,C 33,C 32,C 5) 98.40 0.006553 0.47 98.87 |
|
434. D(C 28,C 33,C 32,C 31) 11.45 -0.002680 2.16 13.61 |
|
435. D(C 28,C 33,C 32,C 5) -142.31 0.007923 0.38 -141.93 |
|
436. D(C 2,C 33,C 32,C 5) -24.66 0.004149 0.57 -24.09 |
|
437. D(H 70,C 33,C 28,C 29) 103.14 0.001291 -2.03 101.10 |
|
438. D(H 70,C 33,C 28,C 27) -80.40 -0.001374 -1.20 -81.59 |
|
439. D(C 32,C 33,C 28,C 29) -16.75 0.001219 -1.93 -18.69 |
|
440. D(C 32,C 33,C 28,C 27) 159.71 -0.001447 -1.10 158.62 |
|
441. D(C 2,C 33,C 28,C 29) -134.63 0.006859 -1.89 -136.52 |
|
442. D(C 2,C 33,C 28,C 27) 41.84 0.004194 -1.06 40.78 |
|
443. D(H 70,C 33,C 2,H 45) 176.24 0.000510 0.88 177.12 |
|
444. D(H 70,C 33,C 2,C 3) -70.13 -0.003723 0.78 -69.34 |
|
445. D(H 70,C 33,C 2,C 1) 61.05 -0.000069 0.90 61.95 |
|
446. D(C 32,C 33,C 2,H 45) -63.86 -0.000688 0.58 -63.28 |
|
447. D(C 32,C 33,C 2,C 3) 49.78 -0.004920 0.48 50.26 |
|
448. D(C 2,C 33,C 32,C 31) 129.10 -0.006453 2.35 131.45 |
|
449. D(C 32,C 33,C 2,C 1) -179.05 -0.001267 0.60 -178.45 |
|
450. D(C 28,C 33,C 2,H 45) 57.88 -0.003168 0.88 58.77 |
|
451. D(C 28,C 33,C 2,C 3) 171.52 -0.007400 0.78 172.30 |
|
452. D(H 70,C 33,C 32,C 31) -107.85 -0.004049 2.25 -105.59 |
|
453. D(C 28,C 33,C 2,C 1) -57.31 -0.003747 0.91 -56.40 |
|
454. D(C 36,C 34,C 31,C 32) 179.01 -0.000265 0.32 179.33 |
|
455. D(C 36,C 34,C 31,C 30) 9.37 0.001873 -0.38 8.99 |
|
456. D(C 35,C 34,C 31,C 32) -1.71 0.001431 0.41 -1.30 |
|
457. D(C 35,C 34,C 31,C 30) -171.35 0.003569 -0.29 -171.64 |
|
458. D(C 10,C 35,C 34,C 31) -170.25 0.000898 -0.75 -170.99 |
|
459. D(C 6,C 35,C 34,C 36) 174.69 0.000833 0.18 174.88 |
|
460. D(C 6,C 35,C 34,C 31) -4.61 -0.000804 0.10 -4.51 |
|
461. D(C 34,C 35,C 10,C 11) -0.20 -0.001643 0.92 0.72 |
|
462. D(C 34,C 35,C 10,C 9) -178.30 0.000250 1.17 -177.13 |
|
463. D(C 6,C 35,C 10,C 11) -164.01 0.004556 -0.19 -164.20 |
|
464. D(C 6,C 35,C 10,C 9) 17.89 0.006448 0.05 17.94 |
|
465. D(C 34,C 35,C 6,C 7) -155.84 0.002709 -1.83 -157.67 |
|
466. D(C 34,C 35,C 6,C 5) 29.97 0.005771 -1.05 28.92 |
|
467. D(C 10,C 35,C 6,C 7) 9.53 0.000520 -0.95 8.58 |
|
468. D(C 10,C 35,C 34,C 36) 9.06 0.002535 -0.66 8.40 |
|
469. D(C 10,C 35,C 6,C 5) -164.66 0.003582 -0.17 -164.83 |
|
470. D(C 41,C 36,C 34,C 35) 170.13 -0.003015 0.25 170.38 |
|
471. D(C 41,C 36,C 34,C 31) -10.56 -0.001323 0.34 -10.22 |
|
472. D(C 37,C 36,C 34,C 35) -4.25 -0.000212 -0.10 -4.34 |
|
473. D(C 37,C 36,C 34,C 31) 175.06 0.001481 -0.01 175.06 |
|
474. D(C 38,C 37,C 36,C 34) 172.79 -0.002558 0.21 172.99 |
|
475. D(C 11,C 37,C 36,C 41) 176.46 -0.000793 0.29 176.74 |
|
476. D(C 11,C 37,C 36,C 34) -9.21 -0.003602 0.64 -8.57 |
|
477. D(C 38,C 37,C 11,C 12) -4.91 -0.001404 0.46 -4.45 |
|
478. D(C 38,C 37,C 11,C 10) -163.70 0.002963 0.11 -163.59 |
|
479. D(C 36,C 37,C 11,C 12) 177.12 -0.000290 0.02 177.14 |
|
480. D(C 38,C 37,C 36,C 41) -1.55 0.000251 -0.15 -1.70 |
|
481. D(C 36,C 37,C 11,C 10) 18.33 0.004077 -0.33 18.00 |
|
482. D(C 39,C 38,C 37,C 36) -3.46 -0.000128 0.17 -3.29 |
|
483. D(C 39,C 38,C 37,C 11) 178.55 0.000954 -0.26 178.29 |
|
484. D(C 14,C 38,C 37,C 36) 174.41 -0.000810 0.32 174.73 |
|
485. D(C 14,C 38,C 37,C 11) -3.57 0.000272 -0.11 -3.69 |
|
486. D(C 39,C 38,C 14,C 15) -2.24 0.000026 0.24 -1.99 |
|
487. D(C 39,C 38,C 14,C 13) 174.82 0.000580 0.47 175.29 |
|
488. D(C 37,C 38,C 14,C 15) 179.87 0.000711 0.09 179.96 |
|
489. D(C 37,C 38,C 14,C 13) -3.07 0.001265 0.32 -2.76 |
|
490. D(C 40,C 39,C 38,C 14) -172.15 0.000496 -0.16 -172.31 |
|
491. D(C 17,C 39,C 38,C 37) -177.14 -0.000676 0.08 -177.06 |
|
492. D(C 17,C 39,C 38,C 14) 4.96 0.000026 -0.07 4.89 |
|
493. D(C 40,C 39,C 17,C 18) -8.31 -0.000420 -0.09 -8.40 |
|
494. D(C 40,C 39,C 17,C 16) 173.53 -0.000454 -0.08 173.45 |
|
495. D(C 38,C 39,C 17,C 18) 174.57 -0.000000 -0.18 174.40 |
|
496. D(C 40,C 39,C 38,C 37) 5.75 -0.000206 -0.00 5.75 |
|
497. D(C 38,C 39,C 17,C 16) -3.58 -0.000034 -0.17 -3.75 |
|
498. D(C 41,C 40,C 20,C 21) -2.71 -0.000213 -0.32 -3.03 |
|
499. D(C 41,C 40,C 20,C 19) 173.99 -0.000480 -0.32 173.68 |
|
500. D(C 39,C 40,C 20,C 21) -179.33 -0.000107 -0.27 -179.60 |
|
501. D(C 39,C 40,C 20,C 19) -2.63 -0.000374 -0.27 -2.90 |
|
502. D(C 41,C 40,C 39,C 38) -3.01 0.000403 -0.19 -3.21 |
|
503. D(C 41,C 40,C 39,C 17) 179.88 0.000848 -0.29 179.59 |
|
504. D(C 20,C 40,C 39,C 38) 173.61 0.000271 -0.24 173.37 |
|
505. D(C 20,C 40,C 39,C 17) -3.50 0.000716 -0.33 -3.83 |
|
506. D(C 42,C 41,C 40,C 39) -178.10 0.000779 0.01 -178.08 |
|
507. D(C 42,C 41,C 40,C 20) 5.28 0.001000 0.06 5.34 |
|
508. D(C 36,C 41,C 40,C 39) -2.03 -0.000400 0.22 -1.81 |
|
509. D(C 36,C 41,C 40,C 20) -178.65 -0.000179 0.27 -178.39 |
|
510. D(C 42,C 41,C 36,C 37) -179.55 -0.001404 0.16 -179.40 |
|
511. D(C 42,C 41,C 36,C 34) 6.10 0.001281 -0.18 5.91 |
|
512. D(C 40,C 41,C 36,C 37) 4.31 -0.000090 -0.04 4.27 |
|
513. D(C 40,C 41,C 36,C 34) -170.04 0.002596 -0.38 -170.43 |
|
514. D(C 30,C 42,C 41,C 36) -0.64 -0.000289 0.02 -0.61 |
|
515. D(C 22,C 42,C 41,C 40) -2.44 -0.000974 0.36 -2.08 |
|
516. D(C 22,C 42,C 41,C 36) -178.57 0.000281 0.16 -178.41 |
|
517. D(C 41,C 42,C 30,C 31) -0.40 0.000700 -0.03 -0.43 |
|
518. D(C 41,C 42,C 30,C 29) -170.50 0.001045 0.03 -170.47 |
|
519. D(C 22,C 42,C 30,C 31) 177.51 0.000165 -0.16 177.34 |
|
520. D(C 22,C 42,C 30,C 29) 7.41 0.000509 -0.10 7.31 |
|
521. D(C 41,C 42,C 22,C 23) 174.40 -0.000645 -0.43 173.97 |
|
522. D(C 41,C 42,C 22,C 21) -2.85 0.000086 -0.50 -3.34 |
|
523. D(C 30,C 42,C 22,C 23) -3.58 -0.000171 -0.30 -3.88 |
|
524. D(C 30,C 42,C 41,C 40) 175.50 -0.001544 0.22 175.72 |
|
525. D(C 30,C 42,C 22,C 21) 179.17 0.000560 -0.37 178.80 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 41 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.908811 -2.265327 4.567474 |
|
C 5.829961 -1.673323 3.377047 |
|
C 7.080987 -1.141190 2.749398 |
|
C 6.943904 -0.687616 1.303651 |
|
C 8.097393 0.263627 0.986184 |
|
C 9.358447 -0.535696 1.315645 |
|
C 10.507654 -0.283217 0.573664 |
|
C 10.498388 -0.126175 -0.927827 |
|
C 11.125492 1.258184 -1.129035 |
|
C 12.605690 1.239044 -0.725569 |
|
C 12.841537 0.539893 0.580808 |
|
C 14.079509 0.451118 1.214665 |
|
C 15.220832 1.183597 0.560498 |
|
C 16.561192 1.126789 1.290139 |
|
C 16.482824 0.840317 2.758723 |
|
C 17.612732 1.054430 3.525197 |
|
C 17.603832 0.796907 4.884625 |
|
C 16.486463 0.257092 5.492161 |
|
C 16.522720 0.030389 6.975623 |
|
C 15.556303 -1.041670 7.468021 |
|
C 14.307259 -1.184944 6.645564 |
|
C 13.247541 -1.844451 7.190620 |
|
C 12.037432 -2.035904 6.482716 |
|
C 10.921413 -2.554612 7.122977 |
|
C 9.692450 -2.618989 6.471410 |
|
C 8.502625 -2.911297 7.178833 |
|
C 7.287784 -2.758707 6.583387 |
|
C 7.198209 -2.437732 5.214509 |
|
C 8.359248 -2.306337 4.464153 |
|
C 9.621248 -2.303659 5.082599 |
|
C 10.774984 -1.841650 4.391252 |
|
C 10.679066 -1.387347 3.034307 |
|
C 9.459716 -1.479282 2.349817 |
|
C 8.237345 -2.103744 2.974653 |
|
C 11.805295 -0.650267 2.482522 |
|
C 11.724205 -0.016477 1.216045 |
|
C 13.020693 -0.550430 3.179563 |
|
C 14.134239 0.085542 2.569372 |
|
C 15.326587 0.316529 3.351441 |
|
C 15.349111 -0.025546 4.722255 |
|
C 14.230073 -0.716413 5.309231 |
|
C 13.095485 -0.988174 4.539579 |
|
C 11.964197 -1.634533 5.116609 |
|
H 5.029205 -2.607233 5.094054 |
|
H 4.899201 -1.576637 2.839350 |
|
H 7.426433 -0.260525 3.324616 |
|
H 5.952982 -0.243700 1.187263 |
|
H 7.033489 -1.519809 0.599685 |
|
H 7.990711 1.246173 1.437751 |
|
H 8.192029 0.372114 -0.095049 |
|
H 9.475439 -0.128762 -1.304098 |
|
H 11.054688 -0.890065 -1.473703 |
|
H 11.061035 1.583395 -2.170966 |
|
H 10.567458 1.972614 -0.519112 |
|
H 13.138262 0.657515 -1.492449 |
|
H 13.016287 2.248648 -0.745516 |
|
H 14.902150 2.227451 0.464640 |
|
H 15.373535 0.800232 -0.451166 |
|
H 17.188268 0.340218 0.852363 |
|
H 17.087159 2.070542 1.126824 |
|
H 18.503099 1.448341 3.055499 |
|
H 18.487281 0.991995 5.476208 |
|
H 16.315039 0.983113 7.475410 |
|
H 17.541363 -0.254699 7.252636 |
|
H 16.065237 -2.012933 7.465276 |
|
H 15.275229 -0.836623 8.503386 |
|
H 13.315040 -2.231772 8.197957 |
|
H 10.997113 -2.866068 8.154838 |
|
H 8.579816 -3.224507 8.209849 |
|
H 6.377955 -2.882429 7.153839 |
|
H 8.082311 -3.094848 2.519508 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.166035 -4.280849 8.631276 |
|
1 C 6.0000 0 12.011 11.017030 -3.162123 6.381694 |
|
2 C 6.0000 0 12.011 13.381126 -2.156537 5.195609 |
|
3 C 6.0000 0 12.011 13.122077 -1.299405 2.463543 |
|
4 C 6.0000 0 12.011 15.301855 0.498182 1.863617 |
|
5 C 6.0000 0 12.011 17.684902 -1.012318 2.486209 |
|
6 C 6.0000 0 12.011 19.856588 -0.535202 1.084069 |
|
7 C 6.0000 0 12.011 19.839078 -0.238436 -1.753339 |
|
8 C 6.0000 0 12.011 21.024132 2.377623 -2.133568 |
|
9 C 6.0000 0 12.011 23.821302 2.341455 -1.371126 |
|
10 C 6.0000 0 12.011 24.266988 1.020250 1.097568 |
|
11 C 6.0000 0 12.011 26.606416 0.852490 2.295384 |
|
12 C 6.0000 0 12.011 28.763205 2.236675 1.059188 |
|
13 C 6.0000 0 12.011 31.296118 2.129323 2.438010 |
|
14 C 6.0000 0 12.011 31.148023 1.587970 5.213231 |
|
15 C 6.0000 0 12.011 33.283239 1.992584 6.661657 |
|
16 C 6.0000 0 12.011 33.266421 1.505937 9.230604 |
|
17 C 6.0000 0 12.011 31.154899 0.485834 10.378680 |
|
18 C 6.0000 0 12.011 31.223417 0.057427 13.182018 |
|
19 C 6.0000 0 12.011 29.397153 -1.968470 14.112514 |
|
20 C 6.0000 0 12.011 27.036802 -2.239219 12.558296 |
|
21 C 6.0000 0 12.011 25.034224 -3.485507 13.588303 |
|
22 C 6.0000 0 12.011 22.747449 -3.847302 12.250558 |
|
23 C 6.0000 0 12.011 20.638480 -4.827518 13.460477 |
|
24 C 6.0000 0 12.011 18.316076 -4.949172 12.229193 |
|
25 C 6.0000 0 12.011 16.067633 -5.501554 13.566028 |
|
26 C 6.0000 0 12.011 13.771916 -5.213201 12.440799 |
|
27 C 6.0000 0 12.011 13.602644 -4.606646 9.853993 |
|
28 C 6.0000 0 12.011 15.796690 -4.358345 8.436026 |
|
29 C 6.0000 0 12.011 18.181524 -4.353285 9.604720 |
|
30 C 6.0000 0 12.011 20.361768 -3.480215 8.298263 |
|
31 C 6.0000 0 12.011 20.180510 -2.621706 5.734009 |
|
32 C 6.0000 0 12.011 17.876272 -2.795438 4.440511 |
|
33 C 6.0000 0 12.011 15.566327 -3.975500 5.621279 |
|
34 C 6.0000 0 12.011 22.308775 -1.228827 4.691287 |
|
35 C 6.0000 0 12.011 22.155537 -0.031138 2.297992 |
|
36 C 6.0000 0 12.011 24.605544 -1.040161 6.008504 |
|
37 C 6.0000 0 12.011 26.709841 0.161650 4.855410 |
|
38 C 6.0000 0 12.011 28.963052 0.598153 6.333306 |
|
39 C 6.0000 0 12.011 29.005616 -0.048275 8.923770 |
|
40 C 6.0000 0 12.011 26.890941 -1.353824 10.032993 |
|
41 C 6.0000 0 12.011 24.746880 -1.867378 8.578562 |
|
42 C 6.0000 0 12.011 22.609055 -3.088819 9.668989 |
|
43 H 1.0000 0 1.008 9.503820 -4.926956 9.626367 |
|
44 H 1.0000 0 1.008 9.258149 -2.979412 5.365593 |
|
45 H 1.0000 0 1.008 14.033924 -0.492321 6.282614 |
|
46 H 1.0000 0 1.008 11.249506 -0.460526 2.243601 |
|
47 H 1.0000 0 1.008 13.291368 -2.872023 1.133241 |
|
48 H 1.0000 0 1.008 15.100256 2.354926 2.716956 |
|
49 H 1.0000 0 1.008 15.480690 0.703194 -0.179617 |
|
50 H 1.0000 0 1.008 17.905985 -0.243325 -2.464388 |
|
51 H 1.0000 0 1.008 20.890332 -1.681980 -2.784895 |
|
52 H 1.0000 0 1.008 20.902326 2.992182 -4.102531 |
|
53 H 1.0000 0 1.008 19.969602 3.727701 -0.980980 |
|
54 H 1.0000 0 1.008 24.827718 1.242524 -2.820320 |
|
55 H 1.0000 0 1.008 24.597217 4.249329 -1.408821 |
|
56 H 1.0000 0 1.008 28.160982 4.209273 0.878042 |
|
57 H 1.0000 0 1.008 29.051771 1.512219 -0.852581 |
|
58 H 1.0000 0 1.008 32.481119 0.642918 1.610732 |
|
59 H 1.0000 0 1.008 32.290051 3.912758 2.129389 |
|
60 H 1.0000 0 1.008 34.965789 2.736968 5.774056 |
|
61 H 1.0000 0 1.008 34.935898 1.874599 10.348534 |
|
62 H 1.0000 0 1.008 30.830956 1.857815 14.126478 |
|
63 H 1.0000 0 1.008 33.148372 -0.481312 13.705496 |
|
64 H 1.0000 0 1.008 30.358899 -3.803891 14.107327 |
|
65 H 1.0000 0 1.008 28.866000 -1.580989 16.069070 |
|
66 H 1.0000 0 1.008 25.161779 -4.217438 15.491893 |
|
67 H 1.0000 0 1.008 20.781532 -5.416083 15.410411 |
|
68 H 1.0000 0 1.008 16.213502 -6.093434 15.514366 |
|
69 H 1.0000 0 1.008 12.052589 -5.447002 13.518797 |
|
70 H 1.0000 0 1.008 15.273354 -5.848415 4.761179 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:43.854 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.87000442953905 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4193753 -0.108419E+03 0.123E-01 1.24 0.0 T |
|
2 -108.4193715 0.381005E-05 0.750E-02 1.23 1.0 T |
|
3 -108.4190240 0.347471E-03 0.625E-02 1.24 1.0 T |
|
4 -108.4193965 -0.372518E-03 0.715E-03 1.24 1.7 T |
|
5 -108.4194000 -0.342235E-05 0.210E-03 1.24 5.6 T |
|
6 -108.4194002 -0.259103E-06 0.843E-04 1.24 14.1 T |
|
7 -108.4194002 -0.279984E-08 0.547E-04 1.24 21.7 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6514405 -17.7266 |
|
... ... ... ... |
|
94 2.0000 -0.3833637 -10.4319 |
|
95 2.0000 -0.3803390 -10.3495 |
|
96 2.0000 -0.3755441 -10.2191 |
|
97 2.0000 -0.3660770 -9.9615 |
|
98 2.0000 -0.3635998 -9.8941 |
|
99 2.0000 -0.3494865 -9.5100 |
|
100 2.0000 -0.3275442 -8.9129 (HOMO) |
|
101 -0.2821291 -7.6771 (LUMO) |
|
102 -0.2442083 -6.6452 |
|
103 -0.2433218 -6.6211 |
|
104 -0.2300670 -6.2604 |
|
105 -0.2259251 -6.1477 |
|
... ... ... |
|
200 0.7499610 20.4075 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0454151 Eh 1.2358 eV |
|
Fermi-level -0.3048366 Eh -8.2950 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.145 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.438%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.076%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.244%) |
|
integral evaluation ... 0 min, 0.020 sec ( 13.852%) |
|
iterations ... 0 min, 0.046 sec ( 31.829%) |
|
molecular gradient ... 0 min, 0.075 sec ( 51.934%) |
|
printout ... 0 min, 0.001 sec ( 0.618%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.500941944820 Eh :: |
|
:: gradient norm 0.113437890015 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.235807362987 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.419400230645 Eh :: |
|
:: -> isotropic ES 0.005846441003 Eh :: |
|
:: -> anisotropic ES 0.012290038074 Eh :: |
|
:: -> anisotropic XC 0.047662139267 Eh :: |
|
:: -> dispersion -0.113537661415 Eh :: |
|
:: repulsion energy 1.918463474838 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.500941944820 Eh | |
|
| GRADIENT NORM 0.113437890015 Eh/α | |
|
| HOMO-LUMO GAP 1.235807362987 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:44.028 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.174 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.146 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.145 sec |
|
* ratio c/w: 0.994 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.500941944820 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.500941945 Eh |
|
Current gradient norm .... 0.113437890 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.015795637 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.354023504 -0.026003390 0.000449261 0.007055747 0.008974304 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.944507608 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0557688375 RMS(Int)= 0.3868981685 |
|
Iter 1: RMS(Cart)= 0.0011354535 RMS(Int)= 0.0003959474 |
|
Iter 2: RMS(Cart)= 0.0000494424 RMS(Int)= 0.0000154795 |
|
Iter 3: RMS(Cart)= 0.0000026150 RMS(Int)= 0.0000009326 |
|
Iter 4: RMS(Cart)= 0.0000001390 RMS(Int)= 0.0000000508 |
|
Iter 5: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000029 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0080834161 0.0000050000 NO |
|
RMS gradient 0.0035642468 0.0001000000 NO |
|
MAX gradient 0.0225205043 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0922221792 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0113 Max(Angles) 0.89 |
|
Max(Dihed) 5.28 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3318 0.001384 0.0008 1.3327 |
|
2. B(C 2,C 1) 1.4974 0.001478 0.0004 1.4978 |
|
3. B(C 3,C 2) 1.5214 -0.000735 -0.0002 1.5212 |
|
4. B(C 4,C 3) 1.5285 0.005001 0.0003 1.5288 |
|
5. B(C 5,C 4) 1.5290 0.001599 0.0023 1.5312 |
|
6. B(C 6,C 5) 1.3910 -0.015008 -0.0113 1.3798 |
|
7. B(C 7,C 6) 1.5097 -0.001508 0.0038 1.5135 |
|
8. B(C 8,C 7) 1.5330 0.001188 0.0005 1.5335 |
|
9. B(C 9,C 8) 1.5343 0.004167 -0.0017 1.5326 |
|
10. B(C 10,C 9) 1.5004 -0.001336 0.0009 1.5013 |
|
11. B(C 11,C 10) 1.3936 0.013182 -0.0055 1.3882 |
|
12. B(C 12,C 11) 1.5057 0.000645 -0.0004 1.5052 |
|
13. B(C 13,C 12) 1.5271 -0.000203 0.0002 1.5274 |
|
14. B(C 14,C 13) 1.4983 -0.000607 0.0002 1.4985 |
|
15. B(C 15,C 14) 1.3820 0.002630 -0.0011 1.3810 |
|
16. B(C 16,C 15) 1.3836 -0.003572 0.0013 1.3849 |
|
17. B(C 17,C 16) 1.3817 0.002637 -0.0009 1.3807 |
|
18. B(C 18,C 17) 1.5011 -0.000340 -0.0001 1.5010 |
|
19. B(C 19,C 18) 1.5250 -0.000885 0.0000 1.5250 |
|
20. B(C 20,C 19) 1.5024 0.000078 -0.0001 1.5023 |
|
21. B(C 21,C 20) 1.3620 0.000523 -0.0007 1.3613 |
|
22. B(C 22,C 21) 1.4150 -0.001945 0.0016 1.4166 |
|
23. B(C 23,C 22) 1.3873 0.001381 -0.0003 1.3870 |
|
24. B(C 24,C 23) 1.3925 -0.001582 0.0009 1.3934 |
|
25. B(C 25,C 24) 1.4148 0.000916 0.0007 1.4155 |
|
26. B(C 26,C 25) 1.3615 0.001003 0.0002 1.3617 |
|
27. B(C 27,C 26) 1.4089 -0.000136 0.0011 1.4099 |
|
28. B(C 27,C 0) 1.4529 -0.000478 0.0007 1.4536 |
|
29. B(C 28,C 27) 1.3886 -0.000510 -0.0026 1.3861 |
|
30. B(C 29,C 28) 1.4054 -0.001282 0.0025 1.4079 |
|
31. B(C 29,C 24) 1.4259 -0.000485 -0.0005 1.4255 |
|
32. B(C 30,C 29) 1.4222 0.001259 -0.0021 1.4201 |
|
33. B(C 31,C 30) 1.4342 -0.001425 0.0062 1.4404 |
|
34. B(C 32,C 31) 1.4014 -0.013737 -0.0019 1.3994 |
|
35. B(C 32,C 5) 1.4036 -0.003789 0.0054 1.4091 |
|
36. B(C 33,C 32) 1.5082 -0.004537 -0.0036 1.5046 |
|
37. B(C 33,C 28) 1.5081 -0.002413 -0.0013 1.5069 |
|
38. B(C 33,C 2) 1.5213 -0.003617 0.0005 1.5218 |
|
39. B(C 34,C 31) 1.4547 0.022521 -0.0033 1.4514 |
|
40. B(C 35,C 34) 1.4185 -0.005425 -0.0023 1.4162 |
|
41. B(C 35,C 10) 1.4005 -0.010493 0.0019 1.4024 |
|
42. B(C 35,C 6) 1.4014 -0.002302 0.0047 1.4060 |
|
43. B(C 36,C 34) 1.4046 -0.006323 0.0033 1.4080 |
|
44. B(C 37,C 36) 1.4201 0.006940 -0.0033 1.4168 |
|
45. B(C 37,C 11) 1.4042 -0.008930 0.0031 1.4073 |
|
46. B(C 38,C 37) 1.4445 0.005535 -0.0024 1.4421 |
|
47. B(C 38,C 14) 1.4009 -0.002837 0.0011 1.4020 |
|
48. B(C 39,C 38) 1.4130 -0.002486 0.0004 1.4135 |
|
49. B(C 39,C 17) 1.4022 -0.002179 0.0011 1.4034 |
|
50. B(C 40,C 39) 1.4402 0.005846 -0.0015 1.4386 |
|
51. B(C 40,C 20) 1.4182 -0.001653 0.0023 1.4205 |
|
52. B(C 41,C 40) 1.3977 -0.001023 -0.0010 1.3967 |
|
53. B(C 41,C 36) 1.4307 0.004070 -0.0012 1.4295 |
|
54. B(C 42,C 41) 1.4250 0.004019 0.0013 1.4263 |
|
55. B(C 42,C 30) 1.4083 0.000498 -0.0021 1.4062 |
|
56. B(C 42,C 22) 1.4257 0.000377 0.0001 1.4259 |
|
57. B(H 43,C 0) 1.0807 0.000121 -0.0001 1.0805 |
|
58. B(H 44,C 1) 1.0793 -0.000116 0.0001 1.0793 |
|
59. B(H 45,C 2) 1.1071 0.000690 -0.0001 1.1070 |
|
60. B(H 46,C 3) 1.0920 -0.000819 0.0001 1.0922 |
|
61. B(H 47,C 3) 1.0937 0.000682 -0.0003 1.0934 |
|
62. B(H 48,C 4) 1.0866 0.002363 -0.0007 1.0859 |
|
63. B(H 49,C 4) 1.0908 -0.001034 -0.0008 1.0900 |
|
64. B(H 50,C 7) 1.0900 -0.000267 -0.0005 1.0895 |
|
65. B(H 51,C 7) 1.0913 0.002033 -0.0004 1.0910 |
|
66. B(H 52,C 8) 1.0934 -0.000518 0.0003 1.0937 |
|
67. B(H 53,C 8) 1.0926 0.000513 -0.0004 1.0922 |
|
68. B(H 54,C 9) 1.1000 0.000292 0.0003 1.1002 |
|
69. B(H 55,C 9) 1.0901 -0.000480 0.0003 1.0904 |
|
70. B(H 56,C 12) 1.0956 0.000027 -0.0001 1.0955 |
|
71. B(H 57,C 12) 1.0926 -0.000491 0.0005 1.0931 |
|
72. B(H 58,C 13) 1.0971 0.000277 -0.0002 1.0968 |
|
73. B(H 59,C 13) 1.0927 -0.000151 0.0002 1.0929 |
|
74. B(H 60,C 15) 1.0810 -0.000017 0.0001 1.0811 |
|
75. B(H 61,C 16) 1.0810 -0.000001 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0957 0.000089 0.0000 1.0957 |
|
77. B(H 63,C 18) 1.0935 0.000093 -0.0001 1.0933 |
|
78. B(H 64,C 19) 1.0965 0.000204 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0923 -0.000076 -0.0001 1.0922 |
|
80. B(H 66,C 21) 1.0813 -0.000107 0.0001 1.0815 |
|
81. B(H 67,C 23) 1.0805 -0.000169 0.0002 1.0807 |
|
82. B(H 68,C 25) 1.0803 -0.000105 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0810 0.000067 -0.0001 1.0809 |
|
84. B(H 70,C 33) 1.1016 0.000288 -0.0001 1.1015 |
|
85. A(C 1,C 0,C 27) 120.22 -0.000821 -0.09 120.13 |
|
86. A(C 27,C 0,H 43) 117.89 0.000550 0.02 117.91 |
|
87. A(C 1,C 0,H 43) 121.87 0.000227 0.08 121.95 |
|
88. A(C 0,C 1,C 2) 118.89 0.000600 0.01 118.90 |
|
89. A(C 0,C 1,H 44) 122.42 -0.000146 -0.05 122.38 |
|
90. A(C 2,C 1,H 44) 118.68 -0.000438 0.01 118.68 |
|
91. A(C 33,C 2,H 45) 100.91 0.000452 0.07 100.98 |
|
92. A(C 3,C 2,C 33) 113.44 0.000785 -0.39 113.05 |
|
93. A(C 1,C 2,H 45) 109.00 0.001235 -0.13 108.87 |
|
94. A(C 1,C 2,C 33) 110.37 -0.002658 0.36 110.73 |
|
95. A(C 1,C 2,C 3) 115.40 0.003661 0.02 115.43 |
|
96. A(C 3,C 2,H 45) 106.54 -0.003935 0.06 106.60 |
|
97. A(C 2,C 3,C 4) 108.36 0.003047 0.02 108.38 |
|
98. A(C 4,C 3,H 46) 114.18 -0.002197 -0.12 114.06 |
|
99. A(C 2,C 3,H 47) 112.17 -0.000548 0.07 112.24 |
|
100. A(C 4,C 3,H 47) 106.14 -0.000030 0.01 106.15 |
|
101. A(C 2,C 3,H 46) 107.71 -0.001059 0.03 107.74 |
|
102. A(H 46,C 3,H 47) 108.36 0.000754 0.01 108.37 |
|
103. A(C 3,C 4,H 48) 113.73 0.001518 -0.02 113.71 |
|
104. A(C 3,C 4,H 49) 109.47 0.002897 -0.53 108.94 |
|
105. A(C 5,C 4,H 48) 117.66 0.011592 -0.48 117.18 |
|
106. A(C 3,C 4,C 5) 104.62 -0.010061 0.66 105.28 |
|
107. A(H 48,C 4,H 49) 109.30 0.000417 -0.22 109.08 |
|
108. A(C 5,C 4,H 49) 101.19 -0.007547 0.47 101.66 |
|
109. A(C 4,C 5,C 6) 118.14 -0.009961 0.26 118.40 |
|
110. A(C 4,C 5,C 32) 124.73 0.001211 -0.89 123.84 |
|
111. A(C 6,C 5,C 32) 117.09 0.008738 0.66 117.76 |
|
112. A(C 7,C 6,C 35) 116.20 -0.000613 -0.84 115.35 |
|
113. A(C 5,C 6,C 35) 120.48 0.009866 -0.07 120.41 |
|
114. A(C 5,C 6,C 7) 122.98 -0.009538 0.36 123.33 |
|
115. A(C 6,C 7,H 51) 114.93 0.009156 -0.66 114.28 |
|
116. A(C 8,C 7,H 50) 109.92 0.001511 0.18 110.10 |
|
117. A(C 6,C 7,H 50) 110.42 -0.000649 0.45 110.87 |
|
118. A(C 6,C 7,C 8) 102.82 -0.010763 0.44 103.26 |
|
119. A(H 50,C 7,H 51) 107.70 -0.001935 -0.17 107.54 |
|
120. A(C 8,C 7,H 51) 110.97 0.002452 -0.24 110.73 |
|
121. A(C 7,C 8,C 9) 110.42 0.005011 -0.68 109.74 |
|
122. A(C 9,C 8,H 52) 108.13 -0.001174 0.08 108.21 |
|
123. A(C 7,C 8,H 52) 111.69 -0.003478 0.30 111.99 |
|
124. A(C 9,C 8,H 53) 110.74 -0.001315 0.22 110.96 |
|
125. A(H 52,C 8,H 53) 107.90 0.000898 0.05 107.95 |
|
126. A(C 7,C 8,H 53) 107.96 -0.000072 0.05 108.00 |
|
127. A(C 8,C 9,H 55) 110.30 0.002417 0.16 110.46 |
|
128. A(C 10,C 9,H 55) 112.85 0.001107 -0.02 112.83 |
|
129. A(C 8,C 9,C 10) 112.73 -0.002377 -0.22 112.51 |
|
130. A(C 10,C 9,H 54) 106.53 0.001113 0.09 106.62 |
|
131. A(C 8,C 9,H 54) 106.88 -0.002627 0.07 106.95 |
|
132. A(H 54,C 9,H 55) 107.13 0.000199 -0.09 107.04 |
|
133. A(C 11,C 10,C 35) 118.49 -0.004391 0.09 118.58 |
|
134. A(C 9,C 10,C 35) 117.04 -0.007190 0.17 117.21 |
|
135. A(C 9,C 10,C 11) 124.43 0.011502 -0.36 124.06 |
|
136. A(C 10,C 11,C 37) 119.34 -0.002499 -0.08 119.26 |
|
137. A(C 12,C 11,C 37) 121.08 0.000199 0.09 121.17 |
|
138. A(C 10,C 11,C 12) 116.41 0.000781 -0.08 116.33 |
|
139. A(H 56,C 12,H 57) 107.09 0.000664 -0.13 106.97 |
|
140. A(C 13,C 12,H 57) 107.86 -0.001328 0.08 107.94 |
|
141. A(C 11,C 12,C 13) 116.08 0.000117 0.15 116.23 |
|
142. A(C 11,C 12,H 57) 109.73 0.001308 -0.18 109.54 |
|
143. A(C 13,C 12,H 56) 109.42 0.000203 -0.00 109.42 |
|
144. A(C 11,C 12,H 56) 106.32 -0.000877 0.06 106.38 |
|
145. A(C 12,C 13,C 14) 115.44 -0.000038 0.05 115.48 |
|
146. A(H 58,C 13,H 59) 106.53 0.000067 -0.03 106.50 |
|
147. A(C 12,C 13,H 59) 108.60 -0.000420 -0.00 108.60 |
|
148. A(C 14,C 13,H 59) 109.68 0.000591 -0.14 109.54 |
|
149. A(C 14,C 13,H 58) 106.50 -0.000325 0.09 106.59 |
|
150. A(C 12,C 13,H 58) 109.74 0.000144 0.03 109.77 |
|
151. A(C 13,C 14,C 15) 118.11 -0.000109 -0.03 118.08 |
|
152. A(C 15,C 14,C 38) 119.87 0.000414 -0.00 119.87 |
|
153. A(C 13,C 14,C 38) 121.96 -0.000283 0.05 122.01 |
|
154. A(C 14,C 15,C 16) 120.72 -0.000844 0.04 120.76 |
|
155. A(C 16,C 15,H 60) 120.00 0.000681 -0.05 119.95 |
|
156. A(C 14,C 15,H 60) 119.27 0.000158 0.01 119.28 |
|
157. A(C 15,C 16,H 61) 119.92 0.000570 -0.06 119.86 |
|
158. A(C 17,C 16,H 61) 119.39 -0.000135 0.07 119.47 |
|
159. A(C 15,C 16,C 17) 120.66 -0.000440 -0.01 120.65 |
|
160. A(C 18,C 17,C 39) 122.12 0.001356 -0.19 121.93 |
|
161. A(C 16,C 17,C 39) 119.56 0.000347 0.00 119.56 |
|
162. A(C 16,C 17,C 18) 118.29 -0.001700 0.19 118.48 |
|
163. A(C 19,C 18,H 62) 110.11 0.000376 -0.07 110.04 |
|
164. A(C 19,C 18,H 63) 108.98 -0.000148 0.03 109.01 |
|
165. A(H 62,C 18,H 63) 106.72 -0.000082 0.09 106.81 |
|
166. A(C 17,C 18,H 63) 108.19 -0.000148 0.07 108.27 |
|
167. A(C 17,C 18,H 62) 108.35 0.000143 0.09 108.44 |
|
168. A(C 17,C 18,C 19) 114.20 -0.000147 -0.20 114.01 |
|
169. A(C 20,C 19,H 65) 108.84 0.000365 0.01 108.85 |
|
170. A(C 20,C 19,H 64) 107.46 -0.000297 0.08 107.54 |
|
171. A(C 18,C 19,C 20) 114.65 0.000024 -0.12 114.53 |
|
172. A(C 18,C 19,H 64) 109.13 -0.000098 -0.02 109.11 |
|
173. A(H 64,C 19,H 65) 106.74 -0.000057 0.11 106.85 |
|
174. A(C 18,C 19,H 65) 109.70 0.000050 -0.05 109.66 |
|
175. A(C 19,C 20,C 21) 118.29 -0.002448 0.24 118.54 |
|
176. A(C 21,C 20,C 40) 119.65 0.000849 -0.04 119.61 |
|
177. A(C 19,C 20,C 40) 121.98 0.001592 -0.20 121.78 |
|
178. A(C 20,C 21,C 22) 122.05 -0.000205 0.00 122.06 |
|
179. A(C 22,C 21,H 66) 118.10 0.000389 -0.06 118.04 |
|
180. A(C 20,C 21,H 66) 119.85 -0.000185 0.05 119.90 |
|
181. A(C 21,C 22,C 23) 120.51 -0.002021 0.12 120.63 |
|
182. A(C 23,C 22,C 42) 120.41 0.001863 -0.12 120.29 |
|
183. A(C 21,C 22,C 42) 119.03 0.000134 -0.00 119.03 |
|
184. A(C 22,C 23,C 24) 120.75 -0.000619 0.06 120.82 |
|
185. A(C 24,C 23,H 67) 119.69 0.000502 -0.00 119.69 |
|
186. A(C 22,C 23,H 67) 119.48 0.000070 0.06 119.55 |
|
187. A(C 23,C 24,C 29) 119.31 -0.000711 -0.10 119.21 |
|
188. A(C 23,C 24,C 25) 121.19 0.000521 0.14 121.33 |
|
189. A(C 25,C 24,C 29) 119.39 0.000123 -0.02 119.36 |
|
190. A(C 24,C 25,C 26) 120.57 -0.000433 0.04 120.61 |
|
191. A(C 26,C 25,H 68) 120.91 0.000111 -0.00 120.90 |
|
192. A(C 24,C 25,H 68) 118.49 0.000289 -0.02 118.47 |
|
193. A(C 25,C 26,C 27) 120.48 -0.000264 -0.01 120.47 |
|
194. A(C 27,C 26,H 69) 119.03 0.000616 -0.09 118.94 |
|
195. A(C 25,C 26,H 69) 120.49 -0.000351 0.10 120.59 |
|
196. A(C 26,C 27,C 28) 119.57 -0.000501 0.01 119.58 |
|
197. A(C 0,C 27,C 28) 119.35 -0.002555 0.16 119.51 |
|
198. A(C 0,C 27,C 26) 121.08 0.003069 -0.19 120.88 |
|
199. A(C 29,C 28,C 33) 120.46 -0.003376 -0.39 120.07 |
|
200. A(C 27,C 28,C 33) 118.61 0.002070 0.35 118.96 |
|
201. A(C 27,C 28,C 29) 120.88 0.001199 0.08 120.95 |
|
202. A(C 28,C 29,C 30) 121.01 -0.001325 0.01 121.02 |
|
203. A(C 24,C 29,C 30) 120.32 0.001593 0.03 120.35 |
|
204. A(C 24,C 29,C 28) 118.23 -0.000533 -0.02 118.21 |
|
205. A(C 31,C 30,C 42) 119.82 -0.001866 0.06 119.88 |
|
206. A(C 29,C 30,C 42) 118.85 -0.000536 0.08 118.93 |
|
207. A(C 29,C 30,C 31) 120.57 0.002305 -0.15 120.42 |
|
208. A(C 32,C 31,C 34) 121.44 0.003231 0.08 121.52 |
|
209. A(C 30,C 31,C 34) 117.88 0.000432 -0.13 117.75 |
|
210. A(C 30,C 31,C 32) 119.97 -0.003873 0.08 120.05 |
|
211. A(C 31,C 32,C 33) 122.01 0.005593 -0.37 121.64 |
|
212. A(C 5,C 32,C 33) 121.68 0.006734 0.84 122.52 |
|
213. A(C 5,C 32,C 31) 112.24 -0.014607 0.13 112.38 |
|
214. A(C 28,C 33,C 32) 113.53 0.000846 0.29 113.82 |
|
215. A(C 2,C 33,C 32) 107.02 -0.004566 -0.19 106.83 |
|
216. A(C 2,C 33,C 28) 107.02 -0.000839 0.13 107.15 |
|
217. A(C 32,C 33,H 70) 108.39 -0.000871 -0.16 108.23 |
|
218. A(C 28,C 33,H 70) 107.37 0.001158 -0.12 107.25 |
|
219. A(C 2,C 33,H 70) 113.65 0.004462 0.07 113.72 |
|
220. A(C 35,C 34,C 36) 117.44 -0.003273 0.08 117.51 |
|
221. A(C 31,C 34,C 36) 121.18 -0.002147 0.05 121.22 |
|
222. A(C 31,C 34,C 35) 121.38 0.005434 -0.13 121.26 |
|
223. A(C 10,C 35,C 34) 122.47 0.008180 -0.15 122.32 |
|
224. A(C 6,C 35,C 34) 111.95 -0.018586 0.55 112.50 |
|
225. A(C 6,C 35,C 10) 124.08 0.009785 -0.10 123.98 |
|
226. A(C 37,C 36,C 41) 120.30 -0.000434 -0.04 120.26 |
|
227. A(C 34,C 36,C 41) 119.68 -0.000426 0.09 119.77 |
|
228. A(C 34,C 36,C 37) 119.81 0.000649 -0.03 119.77 |
|
229. A(C 36,C 37,C 38) 119.09 -0.000947 0.17 119.26 |
|
230. A(C 11,C 37,C 38) 120.85 0.000802 -0.10 120.75 |
|
231. A(C 11,C 37,C 36) 120.04 0.000121 -0.03 120.00 |
|
232. A(C 37,C 38,C 39) 119.98 0.000035 -0.07 119.90 |
|
233. A(C 14,C 38,C 39) 119.20 0.000609 -0.03 119.17 |
|
234. A(C 14,C 38,C 37) 120.80 -0.000663 0.12 120.91 |
|
235. A(C 38,C 39,C 40) 119.94 0.000681 -0.07 119.87 |
|
236. A(C 17,C 39,C 40) 120.21 -0.000611 0.09 120.30 |
|
237. A(C 17,C 39,C 38) 119.79 -0.000088 -0.00 119.79 |
|
238. A(C 39,C 40,C 41) 119.97 0.001217 0.04 120.02 |
|
239. A(C 20,C 40,C 41) 119.92 0.000642 -0.00 119.92 |
|
240. A(C 20,C 40,C 39) 120.02 -0.001866 -0.04 119.98 |
|
241. A(C 40,C 41,C 42) 120.64 -0.001438 0.04 120.69 |
|
242. A(C 36,C 41,C 42) 118.83 0.001904 -0.03 118.80 |
|
243. A(C 36,C 41,C 40) 120.42 -0.000534 -0.02 120.41 |
|
244. A(C 30,C 42,C 41) 121.91 0.001845 0.01 121.91 |
|
245. A(C 22,C 42,C 41) 118.35 -0.000096 -0.06 118.30 |
|
246. A(C 22,C 42,C 30) 119.70 -0.001767 0.04 119.75 |
|
247. D(C 2,C 1,C 0,C 27) -2.53 0.000264 -0.60 -3.12 |
|
248. D(H 44,C 1,C 0,C 27) 176.46 0.001271 -0.43 176.02 |
|
249. D(H 44,C 1,C 0,H 43) -5.18 -0.000592 0.03 -5.15 |
|
250. D(C 2,C 1,C 0,H 43) 175.84 -0.001599 -0.13 175.71 |
|
251. D(C 3,C 2,C 1,H 44) -8.56 0.003467 -0.42 -8.98 |
|
252. D(C 33,C 2,C 1,C 0) 40.21 0.002560 -0.06 40.15 |
|
253. D(C 33,C 2,C 1,H 44) -138.81 0.001589 -0.22 -139.03 |
|
254. D(H 45,C 2,C 1,H 44) 111.23 0.001746 -0.42 110.81 |
|
255. D(H 45,C 2,C 1,C 0) -69.75 0.002716 -0.26 -70.00 |
|
256. D(C 3,C 2,C 1,C 0) 170.46 0.004438 -0.26 170.20 |
|
257. D(H 46,C 3,C 2,C 33) 164.37 -0.003807 -0.38 164.00 |
|
258. D(C 4,C 3,C 2,C 33) -71.63 -0.005277 -0.49 -72.13 |
|
259. D(C 4,C 3,C 2,C 1) 159.61 -0.005604 -0.67 158.95 |
|
260. D(H 47,C 3,C 2,C 33) 45.21 -0.003727 -0.43 44.78 |
|
261. D(H 46,C 3,C 2,C 1) 35.62 -0.004134 -0.55 35.07 |
|
262. D(H 47,C 3,C 2,H 45) 155.33 -0.005061 -0.51 154.81 |
|
263. D(C 4,C 3,C 2,H 45) 38.48 -0.006611 -0.57 37.91 |
|
264. D(H 47,C 3,C 2,C 1) -83.54 -0.004054 -0.61 -84.15 |
|
265. D(H 46,C 3,C 2,H 45) -85.51 -0.005141 -0.46 -85.97 |
|
266. D(H 48,C 4,C 3,C 2) -73.75 -0.003975 -0.32 -74.07 |
|
267. D(C 5,C 4,C 3,C 2) 55.94 0.004231 -0.40 55.54 |
|
268. D(H 48,C 4,C 3,H 47) 165.59 -0.004936 -0.40 165.18 |
|
269. D(H 49,C 4,C 3,C 2) 163.69 -0.007743 0.29 163.98 |
|
270. D(H 49,C 4,C 3,H 46) -76.29 -0.008336 0.27 -76.02 |
|
271. D(H 49,C 4,C 3,H 47) 43.02 -0.008704 0.20 43.23 |
|
272. D(C 5,C 4,C 3,H 46) 175.96 0.003638 -0.42 175.54 |
|
273. D(C 5,C 4,C 3,H 47) -64.73 0.003270 -0.49 -65.21 |
|
274. D(H 48,C 4,C 3,H 46) 46.28 -0.004568 -0.34 45.94 |
|
275. D(C 6,C 5,C 4,H 48) -84.11 -0.000813 -0.49 -84.60 |
|
276. D(C 6,C 5,C 4,H 49) 34.84 0.000340 -0.74 34.11 |
|
277. D(C 6,C 5,C 4,C 3) 148.59 -0.002652 -0.75 147.83 |
|
278. D(C 32,C 5,C 4,H 48) 93.49 -0.000990 2.46 95.95 |
|
279. D(C 32,C 5,C 4,H 49) -147.56 0.000163 2.21 -145.35 |
|
280. D(C 32,C 5,C 4,C 3) -33.81 -0.002829 2.20 -31.62 |
|
281. D(C 35,C 6,C 5,C 4) 128.79 -0.017671 4.53 133.32 |
|
282. D(C 35,C 6,C 5,C 32) -48.99 -0.017367 1.87 -47.13 |
|
283. D(C 7,C 6,C 5,C 4) -44.19 -0.014789 5.28 -38.91 |
|
284. D(C 7,C 6,C 5,C 32) 138.03 -0.014485 2.62 140.65 |
|
285. D(H 51,C 7,C 6,C 35) 70.91 -0.000736 -0.42 70.49 |
|
286. D(H 50,C 7,C 6,C 5) 6.23 0.000840 -1.50 4.73 |
|
287. D(C 8,C 7,C 6,C 35) -49.79 -0.001425 -0.06 -49.86 |
|
288. D(C 8,C 7,C 6,C 5) 123.47 -0.003469 -0.80 122.67 |
|
289. D(H 51,C 7,C 6,C 5) -115.83 -0.002780 -1.15 -116.98 |
|
290. D(H 50,C 7,C 6,C 35) -167.03 0.002885 -0.77 -167.79 |
|
291. D(H 53,C 8,C 7,H 51) -176.83 -0.003512 1.92 -174.91 |
|
292. D(H 53,C 8,C 7,H 50) 64.14 -0.003615 2.17 66.31 |
|
293. D(H 52,C 8,C 7,H 51) 64.71 -0.002535 1.65 66.36 |
|
294. D(H 52,C 8,C 7,C 6) -171.91 0.003119 1.01 -170.89 |
|
295. D(H 52,C 8,C 7,H 50) -54.32 -0.002637 1.90 -52.42 |
|
296. D(C 9,C 8,C 7,H 51) -55.65 -0.002142 1.82 -53.83 |
|
297. D(H 53,C 8,C 7,C 6) -53.45 0.002141 1.28 -52.16 |
|
298. D(C 9,C 8,C 7,H 50) -174.68 -0.002245 2.07 -172.61 |
|
299. D(C 9,C 8,C 7,C 6) 67.74 0.003512 1.18 68.92 |
|
300. D(H 55,C 9,C 8,H 53) -53.16 -0.001720 -1.31 -54.48 |
|
301. D(H 55,C 9,C 8,C 7) -172.68 -0.004023 -1.09 -173.76 |
|
302. D(H 55,C 9,C 8,H 52) 64.86 -0.002092 -1.08 63.78 |
|
303. D(H 54,C 9,C 8,H 52) -51.27 -0.002110 -1.08 -52.35 |
|
304. D(H 54,C 9,C 8,H 53) -169.29 -0.001738 -1.31 -170.61 |
|
305. D(C 10,C 9,C 8,H 53) 73.99 -0.000150 -1.36 72.63 |
|
306. D(H 54,C 9,C 8,C 7) 71.19 -0.004041 -1.09 70.11 |
|
307. D(C 10,C 9,C 8,H 52) -167.99 -0.000521 -1.12 -169.11 |
|
308. D(C 10,C 9,C 8,C 7) -45.52 -0.002453 -1.13 -46.66 |
|
309. D(C 11,C 10,C 9,C 8) -175.97 -0.002942 0.99 -174.98 |
|
310. D(C 11,C 10,C 9,H 54) 67.11 0.000853 0.94 68.05 |
|
311. D(C 35,C 10,C 9,H 55) 127.55 -0.003213 0.79 128.34 |
|
312. D(C 35,C 10,C 9,C 8) 1.76 -0.005457 0.76 2.52 |
|
313. D(C 11,C 10,C 9,H 55) -50.18 -0.000698 1.02 -49.15 |
|
314. D(C 35,C 10,C 9,H 54) -115.17 -0.001663 0.71 -114.46 |
|
315. D(C 37,C 11,C 10,C 35) -13.91 -0.002282 -0.30 -14.21 |
|
316. D(C 37,C 11,C 10,C 9) 163.78 -0.004884 -0.58 163.20 |
|
317. D(C 12,C 11,C 10,C 35) -174.02 0.002244 -0.87 -174.88 |
|
318. D(C 12,C 11,C 10,C 9) 3.68 -0.000357 -1.15 2.53 |
|
319. D(H 57,C 12,C 11,C 37) 140.52 0.000397 -0.90 139.62 |
|
320. D(H 57,C 12,C 11,C 10) -59.75 -0.004784 -0.28 -60.03 |
|
321. D(H 56,C 12,C 11,C 37) -103.99 0.001352 -1.10 -105.09 |
|
322. D(H 56,C 12,C 11,C 10) 55.74 -0.003828 -0.49 55.25 |
|
323. D(C 13,C 12,C 11,C 37) 17.95 0.001025 -0.96 16.99 |
|
324. D(C 13,C 12,C 11,C 10) 177.69 -0.004156 -0.35 177.34 |
|
325. D(H 59,C 13,C 12,H 56) -26.20 -0.000844 1.41 -24.79 |
|
326. D(H 58,C 13,C 12,H 57) -26.11 -0.000603 1.32 -24.79 |
|
327. D(H 58,C 13,C 12,H 56) -142.28 -0.000767 1.43 -140.85 |
|
328. D(H 58,C 13,C 12,C 11) 97.43 0.000145 1.24 98.68 |
|
329. D(H 59,C 13,C 12,C 11) -146.49 0.000068 1.22 -145.26 |
|
330. D(C 14,C 13,C 12,H 57) -146.42 -0.000261 1.14 -145.27 |
|
331. D(C 14,C 13,C 12,H 56) 97.41 -0.000425 1.25 98.66 |
|
332. D(H 59,C 13,C 12,H 57) 89.97 -0.000681 1.30 91.27 |
|
333. D(C 14,C 13,C 12,C 11) -22.88 0.000487 1.07 -21.81 |
|
334. D(C 38,C 14,C 13,H 58) -105.85 -0.001649 -0.91 -106.76 |
|
335. D(C 38,C 14,C 13,H 59) 139.25 -0.001845 -0.86 138.39 |
|
336. D(C 15,C 14,C 13,H 58) 71.47 -0.001085 -0.64 70.83 |
|
337. D(C 15,C 14,C 13,H 59) -43.43 -0.001281 -0.59 -44.01 |
|
338. D(C 38,C 14,C 13,C 12) 16.21 -0.001732 -0.78 15.43 |
|
339. D(C 15,C 14,C 13,C 12) -166.46 -0.001168 -0.50 -166.97 |
|
340. D(H 60,C 15,C 14,C 38) 179.30 0.000119 -0.07 179.23 |
|
341. D(H 60,C 15,C 14,C 13) 1.92 -0.000414 -0.34 1.58 |
|
342. D(C 16,C 15,C 14,C 38) -2.07 -0.000147 -0.15 -2.22 |
|
343. D(C 16,C 15,C 14,C 13) -179.45 -0.000680 -0.42 -179.87 |
|
344. D(H 61,C 16,C 15,C 14) -178.49 -0.000138 0.10 -178.40 |
|
345. D(C 17,C 16,C 15,H 60) -178.11 -0.000227 -0.16 -178.27 |
|
346. D(C 17,C 16,C 15,C 14) 3.27 0.000048 -0.08 3.19 |
|
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000413 0.01 0.14 |
|
348. D(C 39,C 17,C 16,H 61) -178.56 0.000155 0.06 -178.50 |
|
349. D(C 39,C 17,C 16,C 15) -0.32 -0.000017 0.23 -0.09 |
|
350. D(C 18,C 17,C 16,H 61) 3.22 0.000055 0.12 3.35 |
|
351. D(C 18,C 17,C 16,C 15) -178.53 -0.000118 0.30 -178.24 |
|
352. D(H 63,C 18,C 17,C 39) 147.18 -0.000652 0.99 148.17 |
|
353. D(H 62,C 18,C 17,C 39) -97.47 -0.000751 1.17 -96.30 |
|
354. D(H 62,C 18,C 17,C 16) 80.70 -0.000669 1.11 81.81 |
|
355. D(H 63,C 18,C 17,C 16) -34.65 -0.000570 0.92 -33.73 |
|
356. D(C 19,C 18,C 17,C 39) 25.64 -0.000257 1.02 26.66 |
|
357. D(C 19,C 18,C 17,C 16) -156.19 -0.000175 0.96 -155.23 |
|
358. D(H 65,C 19,C 18,H 63) 86.06 0.000775 -1.50 84.57 |
|
359. D(H 65,C 19,C 18,C 17) -152.83 0.000378 -1.51 -154.34 |
|
360. D(H 64,C 19,C 18,H 63) -30.56 0.000872 -1.59 -32.15 |
|
361. D(H 64,C 19,C 18,H 62) -147.30 0.000843 -1.67 -148.97 |
|
362. D(H 64,C 19,C 18,C 17) 90.54 0.000474 -1.60 88.94 |
|
363. D(C 20,C 19,C 18,H 63) -151.14 0.001311 -1.60 -152.74 |
|
364. D(H 65,C 19,C 18,H 62) -30.68 0.000747 -1.58 -32.26 |
|
365. D(C 20,C 19,C 18,H 62) 92.12 0.001283 -1.68 90.44 |
|
366. D(C 20,C 19,C 18,C 17) -30.03 0.000914 -1.61 -31.64 |
|
367. D(C 40,C 20,C 19,H 65) 143.60 0.000024 1.18 144.78 |
|
368. D(C 40,C 20,C 19,H 64) -101.16 -0.000013 1.36 -99.80 |
|
369. D(C 40,C 20,C 19,C 18) 20.33 -0.000340 1.31 21.65 |
|
370. D(C 21,C 20,C 19,H 65) -39.65 -0.000093 1.18 -38.47 |
|
371. D(C 21,C 20,C 19,H 64) 75.59 -0.000130 1.36 76.95 |
|
372. D(C 21,C 20,C 19,C 18) -162.91 -0.000457 1.31 -161.60 |
|
373. D(C 22,C 21,C 20,C 19) -179.42 -0.000733 0.31 -179.11 |
|
374. D(H 66,C 21,C 20,C 40) 177.98 -0.000591 0.22 178.19 |
|
375. D(H 66,C 21,C 20,C 19) 1.14 -0.000505 0.22 1.37 |
|
376. D(C 22,C 21,C 20,C 40) -2.58 -0.000819 0.30 -2.28 |
|
377. D(C 42,C 22,C 21,H 66) -174.76 0.000631 0.18 -174.58 |
|
378. D(C 42,C 22,C 21,C 20) 5.79 0.000858 0.10 5.89 |
|
379. D(C 23,C 22,C 21,H 66) 7.91 0.001161 0.19 8.11 |
|
380. D(C 23,C 22,C 21,C 20) -171.54 0.001388 0.11 -171.43 |
|
381. D(H 67,C 23,C 22,C 42) 179.21 0.000158 0.97 180.18 |
|
382. D(H 67,C 23,C 22,C 21) -3.50 -0.000428 0.97 -2.53 |
|
383. D(C 24,C 23,C 22,C 42) -3.86 -0.000857 0.32 -3.53 |
|
384. D(C 24,C 23,C 22,C 21) 173.43 -0.001443 0.32 173.75 |
|
385. D(C 29,C 24,C 23,H 67) -175.24 0.000242 -0.54 -175.78 |
|
386. D(C 29,C 24,C 23,C 22) 7.83 0.001272 0.08 7.90 |
|
387. D(C 25,C 24,C 23,H 67) 8.67 0.001384 -0.78 7.89 |
|
388. D(C 25,C 24,C 23,C 22) -168.26 0.002414 -0.16 -168.42 |
|
389. D(H 68,C 25,C 24,C 29) 175.22 -0.000789 0.33 175.55 |
|
390. D(H 68,C 25,C 24,C 23) -8.70 -0.001964 0.56 -8.13 |
|
391. D(C 26,C 25,C 24,C 29) -6.86 -0.001830 0.64 -6.22 |
|
392. D(C 26,C 25,C 24,C 23) 169.23 -0.003005 0.88 170.10 |
|
393. D(H 69,C 26,C 25,H 68) 4.27 0.000796 -0.03 4.25 |
|
394. D(H 69,C 26,C 25,C 24) -173.60 0.001859 -0.34 -173.94 |
|
395. D(C 27,C 26,C 25,H 68) -175.70 0.000302 0.16 -175.54 |
|
396. D(C 27,C 26,C 25,C 24) 6.43 0.001365 -0.15 6.27 |
|
397. D(C 28,C 27,C 26,H 69) -178.53 0.000010 -0.27 -178.80 |
|
398. D(C 28,C 27,C 26,C 25) 1.44 0.000497 -0.45 0.99 |
|
399. D(C 0,C 27,C 26,H 69) 0.33 0.000749 -0.94 -0.61 |
|
400. D(C 0,C 27,C 26,C 25) -179.69 0.001235 -1.13 -180.82 |
|
401. D(C 28,C 27,C 0,H 43) 165.10 0.000429 0.01 165.11 |
|
402. D(C 28,C 27,C 0,C 1) -16.48 -0.001365 0.47 -16.01 |
|
403. D(C 26,C 27,C 0,H 43) -13.78 -0.000331 0.69 -13.08 |
|
404. D(C 26,C 27,C 0,C 1) 164.65 -0.002125 1.15 165.80 |
|
405. D(C 33,C 28,C 27,C 26) 173.77 0.000506 -0.28 173.50 |
|
406. D(C 33,C 28,C 27,C 0) -5.12 -0.000284 0.40 -4.71 |
|
407. D(C 29,C 28,C 27,C 26) -8.95 -0.002166 0.57 -8.38 |
|
408. D(C 29,C 28,C 27,C 0) 172.17 -0.002956 1.24 173.41 |
|
409. D(C 30,C 29,C 28,C 33) 13.17 0.001262 0.49 13.66 |
|
410. D(C 30,C 29,C 28,C 27) -164.06 0.003833 -0.39 -164.45 |
|
411. D(C 24,C 29,C 28,C 33) -174.43 -0.000880 0.82 -173.62 |
|
412. D(C 24,C 29,C 28,C 27) 8.33 0.001692 -0.06 8.27 |
|
413. D(C 30,C 29,C 24,C 25) 171.96 -0.001976 -0.18 171.78 |
|
414. D(C 30,C 29,C 24,C 23) -4.20 -0.000871 -0.45 -4.65 |
|
415. D(C 28,C 29,C 24,C 25) -0.49 0.000379 -0.50 -0.99 |
|
416. D(C 28,C 29,C 24,C 23) -176.65 0.001484 -0.77 -177.42 |
|
417. D(C 42,C 30,C 29,C 28) 168.89 -0.002539 0.75 169.64 |
|
418. D(C 42,C 30,C 29,C 24) -3.35 -0.000186 0.42 -2.93 |
|
419. D(C 31,C 30,C 29,C 28) -1.05 -0.001719 0.80 -0.25 |
|
420. D(C 31,C 30,C 29,C 24) -173.29 0.000634 0.47 -172.82 |
|
421. D(C 34,C 31,C 30,C 42) -3.60 -0.001156 0.14 -3.46 |
|
422. D(C 34,C 31,C 30,C 29) 166.25 -0.001846 0.10 166.35 |
|
423. D(C 32,C 31,C 30,C 42) -174.09 -0.000079 -0.58 -174.67 |
|
424. D(C 32,C 31,C 30,C 29) -4.24 -0.000769 -0.62 -4.86 |
|
425. D(C 33,C 32,C 31,C 34) -172.92 0.004262 -1.54 -174.47 |
|
426. D(C 33,C 32,C 31,C 30) -2.78 0.002842 -0.85 -3.63 |
|
427. D(C 5,C 32,C 31,C 34) -15.30 -0.000555 0.30 -14.99 |
|
428. D(C 5,C 32,C 31,C 30) 154.85 -0.001976 1.00 155.84 |
|
429. D(C 33,C 32,C 5,C 6) -163.54 0.000838 0.55 -162.99 |
|
430. D(C 33,C 32,C 5,C 4) 18.84 0.001421 -2.30 16.54 |
|
431. D(C 31,C 32,C 5,C 6) 38.75 0.005906 -0.92 37.83 |
|
432. D(C 31,C 32,C 5,C 4) -138.87 0.006488 -3.76 -142.63 |
|
433. D(H 70,C 33,C 32,C 5) 98.88 0.006336 0.39 99.27 |
|
434. D(C 28,C 33,C 32,C 31) 13.63 -0.002206 2.07 15.70 |
|
435. D(C 28,C 33,C 32,C 5) -141.92 0.007723 0.29 -141.63 |
|
436. D(C 2,C 33,C 32,C 5) -24.07 0.004188 0.51 -23.56 |
|
437. D(H 70,C 33,C 28,C 29) 101.11 0.001140 -2.01 99.10 |
|
438. D(H 70,C 33,C 28,C 27) -81.59 -0.001393 -1.16 -82.75 |
|
439. D(C 32,C 33,C 28,C 29) -18.67 0.000924 -1.89 -20.57 |
|
440. D(C 32,C 33,C 28,C 27) 158.62 -0.001608 -1.04 157.58 |
|
441. D(C 2,C 33,C 28,C 29) -136.53 0.006618 -1.92 -138.45 |
|
442. D(C 2,C 33,C 28,C 27) 40.77 0.004085 -1.07 39.70 |
|
443. D(H 70,C 33,C 2,H 45) 177.12 0.000593 0.88 178.00 |
|
444. D(H 70,C 33,C 2,C 3) -69.33 -0.003409 0.81 -68.52 |
|
445. D(H 70,C 33,C 2,C 1) 61.95 -0.000005 0.88 62.83 |
|
446. D(C 32,C 33,C 2,H 45) -63.27 -0.000904 0.59 -62.68 |
|
447. D(C 32,C 33,C 2,C 3) 50.28 -0.004906 0.52 50.80 |
|
448. D(C 2,C 33,C 32,C 31) 131.48 -0.005741 2.29 133.77 |
|
449. D(C 32,C 33,C 2,C 1) -178.43 -0.001503 0.58 -177.85 |
|
450. D(C 28,C 33,C 2,H 45) 58.77 -0.002890 0.91 59.68 |
|
451. D(C 28,C 33,C 2,C 3) 172.32 -0.006893 0.84 173.16 |
|
452. D(H 70,C 33,C 32,C 31) -105.58 -0.003593 2.18 -103.40 |
|
453. D(C 28,C 33,C 2,C 1) -56.40 -0.003489 0.90 -55.50 |
|
454. D(C 36,C 34,C 31,C 32) 179.35 0.000058 0.36 179.71 |
|
455. D(C 36,C 34,C 31,C 30) 9.01 0.001869 -0.37 8.64 |
|
456. D(C 35,C 34,C 31,C 32) -1.28 0.001636 0.45 -0.83 |
|
457. D(C 35,C 34,C 31,C 30) -171.62 0.003447 -0.27 -171.90 |
|
458. D(C 10,C 35,C 34,C 31) -171.01 0.001103 -0.90 -171.92 |
|
459. D(C 6,C 35,C 34,C 36) 174.90 0.000933 0.13 175.03 |
|
460. D(C 6,C 35,C 34,C 31) -4.49 -0.000593 0.04 -4.44 |
|
461. D(C 34,C 35,C 10,C 11) 0.74 -0.001516 1.05 1.79 |
|
462. D(C 34,C 35,C 10,C 9) -177.12 0.000462 1.32 -175.80 |
|
463. D(C 6,C 35,C 10,C 11) -164.13 0.004211 -0.17 -164.30 |
|
464. D(C 6,C 35,C 10,C 9) 18.00 0.006188 0.10 18.11 |
|
465. D(C 34,C 35,C 6,C 7) -157.66 0.002248 -1.67 -159.33 |
|
466. D(C 34,C 35,C 6,C 5) 28.91 0.005618 -1.09 27.82 |
|
467. D(C 10,C 35,C 6,C 7) 8.61 0.000174 -0.70 7.92 |
|
468. D(C 10,C 35,C 34,C 36) 8.38 0.002628 -0.82 7.55 |
|
469. D(C 10,C 35,C 6,C 5) -164.82 0.003544 -0.12 -164.94 |
|
470. D(C 41,C 36,C 34,C 35) 170.39 -0.002983 0.32 170.70 |
|
471. D(C 41,C 36,C 34,C 31) -10.22 -0.001412 0.41 -9.82 |
|
472. D(C 37,C 36,C 34,C 35) -4.34 -0.000353 -0.09 -4.42 |
|
473. D(C 37,C 36,C 34,C 31) 175.05 0.001218 0.00 175.06 |
|
474. D(C 38,C 37,C 36,C 34) 172.98 -0.002379 0.33 173.31 |
|
475. D(C 11,C 37,C 36,C 41) 176.73 -0.000733 0.41 177.13 |
|
476. D(C 11,C 37,C 36,C 34) -8.58 -0.003379 0.82 -7.77 |
|
477. D(C 38,C 37,C 11,C 12) -4.47 -0.001423 0.50 -3.97 |
|
478. D(C 38,C 37,C 11,C 10) -163.62 0.003237 -0.08 -163.70 |
|
479. D(C 36,C 37,C 11,C 12) 177.13 -0.000378 -0.00 177.12 |
|
480. D(C 38,C 37,C 36,C 41) -1.71 0.000266 -0.08 -1.79 |
|
481. D(C 36,C 37,C 11,C 10) 17.97 0.004282 -0.58 17.40 |
|
482. D(C 39,C 38,C 37,C 36) -3.29 -0.000131 0.16 -3.12 |
|
483. D(C 39,C 38,C 37,C 11) 178.29 0.000889 -0.33 177.96 |
|
484. D(C 14,C 38,C 37,C 36) 174.74 -0.000770 0.36 175.10 |
|
485. D(C 14,C 38,C 37,C 11) -3.68 0.000250 -0.13 -3.81 |
|
486. D(C 39,C 38,C 14,C 15) -2.00 0.000084 0.22 -1.78 |
|
487. D(C 39,C 38,C 14,C 13) 175.28 0.000644 0.50 175.78 |
|
488. D(C 37,C 38,C 14,C 15) 179.96 0.000729 0.02 179.98 |
|
489. D(C 37,C 38,C 14,C 13) -2.76 0.001289 0.30 -2.46 |
|
490. D(C 40,C 39,C 38,C 14) -172.31 0.000435 -0.24 -172.55 |
|
491. D(C 17,C 39,C 38,C 37) -177.05 -0.000666 0.13 -176.92 |
|
492. D(C 17,C 39,C 38,C 14) 4.89 -0.000012 -0.07 4.82 |
|
493. D(C 40,C 39,C 17,C 18) -8.41 -0.000402 -0.04 -8.45 |
|
494. D(C 40,C 39,C 17,C 16) 173.44 -0.000450 0.02 173.46 |
|
495. D(C 38,C 39,C 17,C 18) 174.40 0.000010 -0.22 174.18 |
|
496. D(C 40,C 39,C 38,C 37) 5.75 -0.000218 -0.05 5.70 |
|
497. D(C 38,C 39,C 17,C 16) -3.75 -0.000037 -0.16 -3.91 |
|
498. D(C 41,C 40,C 20,C 21) -3.03 -0.000240 -0.34 -3.37 |
|
499. D(C 41,C 40,C 20,C 19) 173.68 -0.000462 -0.34 173.35 |
|
500. D(C 39,C 40,C 20,C 21) -179.61 -0.000129 -0.34 -179.95 |
|
501. D(C 39,C 40,C 20,C 19) -2.89 -0.000351 -0.33 -3.23 |
|
502. D(C 41,C 40,C 39,C 38) -3.21 0.000402 -0.16 -3.37 |
|
503. D(C 41,C 40,C 39,C 17) 179.60 0.000837 -0.34 179.26 |
|
504. D(C 20,C 40,C 39,C 38) 173.37 0.000271 -0.16 173.21 |
|
505. D(C 20,C 40,C 39,C 17) -3.82 0.000705 -0.34 -4.16 |
|
506. D(C 42,C 41,C 40,C 39) -178.08 0.000801 -0.00 -178.08 |
|
507. D(C 42,C 41,C 40,C 20) 5.34 0.001019 0.00 5.34 |
|
508. D(C 36,C 41,C 40,C 39) -1.81 -0.000354 0.23 -1.57 |
|
509. D(C 36,C 41,C 40,C 20) -178.39 -0.000137 0.24 -178.15 |
|
510. D(C 42,C 41,C 36,C 37) -179.39 -0.001360 0.12 -179.27 |
|
511. D(C 42,C 41,C 36,C 34) 5.92 0.001225 -0.28 5.63 |
|
512. D(C 40,C 41,C 36,C 37) 4.27 -0.000104 -0.11 4.16 |
|
513. D(C 40,C 41,C 36,C 34) -170.42 0.002481 -0.52 -170.94 |
|
514. D(C 30,C 42,C 41,C 36) -0.62 -0.000275 0.08 -0.54 |
|
515. D(C 22,C 42,C 41,C 40) -2.09 -0.000937 0.38 -1.71 |
|
516. D(C 22,C 42,C 41,C 36) -178.42 0.000288 0.15 -178.27 |
|
517. D(C 41,C 42,C 30,C 31) -0.43 0.000664 -0.01 -0.44 |
|
518. D(C 41,C 42,C 30,C 29) -170.45 0.001050 0.06 -170.39 |
|
519. D(C 22,C 42,C 30,C 31) 177.34 0.000130 -0.08 177.26 |
|
520. D(C 22,C 42,C 30,C 29) 7.32 0.000517 -0.01 7.31 |
|
521. D(C 41,C 42,C 22,C 23) 173.98 -0.000616 -0.42 173.56 |
|
522. D(C 41,C 42,C 22,C 21) -3.35 0.000020 -0.44 -3.79 |
|
523. D(C 30,C 42,C 22,C 23) -3.87 -0.000147 -0.35 -4.22 |
|
524. D(C 30,C 42,C 41,C 40) 175.71 -0.001500 0.31 176.02 |
|
525. D(C 30,C 42,C 22,C 21) 178.80 0.000489 -0.37 178.43 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 42 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.902508 -2.270304 4.567976 |
|
C 5.822579 -1.715320 3.358858 |
|
C 7.068749 -1.177522 2.725723 |
|
C 6.939173 -0.775394 1.264129 |
|
C 8.066287 0.202538 0.932620 |
|
C 9.358829 -0.526057 1.310857 |
|
C 10.498108 -0.266946 0.577489 |
|
C 10.501841 -0.068083 -0.922695 |
|
C 11.125597 1.322081 -1.090252 |
|
C 12.607267 1.274166 -0.701465 |
|
C 12.838860 0.552112 0.594685 |
|
C 14.074043 0.456164 1.221227 |
|
C 15.217386 1.178343 0.560406 |
|
C 16.560009 1.123057 1.286323 |
|
C 16.488208 0.824150 2.753014 |
|
C 17.622291 1.028706 3.513973 |
|
C 17.619204 0.768169 4.874155 |
|
C 16.501790 0.236280 5.486343 |
|
C 16.537472 0.010536 6.969878 |
|
C 15.579549 -1.072128 7.455533 |
|
C 14.319401 -1.197384 6.647463 |
|
C 13.254910 -1.842978 7.198368 |
|
C 12.037138 -2.020068 6.496488 |
|
C 10.916348 -2.522466 7.141303 |
|
C 9.684541 -2.577721 6.491893 |
|
C 8.490770 -2.856273 7.199842 |
|
C 7.277629 -2.711341 6.598153 |
|
C 7.192628 -2.409206 5.223509 |
|
C 8.354279 -2.279709 4.478655 |
|
C 9.616852 -2.271479 5.101504 |
|
C 10.771293 -1.819627 4.409340 |
|
C 10.672321 -1.363668 3.046972 |
|
C 9.455536 -1.458392 2.362801 |
|
C 8.247698 -2.103888 2.985947 |
|
C 11.800755 -0.638735 2.492549 |
|
C 11.719785 -0.011243 1.225497 |
|
C 13.020065 -0.543067 3.189763 |
|
C 14.134388 0.081063 2.576534 |
|
C 15.331279 0.303355 3.349916 |
|
C 15.358598 -0.040468 4.720805 |
|
C 14.237878 -0.722662 5.311053 |
|
C 13.097034 -0.981556 4.548272 |
|
C 11.962131 -1.620551 5.129786 |
|
H 5.025894 -2.612091 5.099300 |
|
H 4.894075 -1.650867 2.812319 |
|
H 7.387072 -0.271258 3.276015 |
|
H 5.937189 -0.365789 1.118869 |
|
H 7.064976 -1.625639 0.588271 |
|
H 7.917965 1.195759 1.345825 |
|
H 8.164571 0.278282 -0.150253 |
|
H 9.486848 -0.074139 -1.318546 |
|
H 11.073434 -0.816816 -1.473021 |
|
H 11.053660 1.681884 -2.120521 |
|
H 10.576607 2.017656 -0.451794 |
|
H 13.125832 0.695965 -1.480753 |
|
H 13.035459 2.276900 -0.709805 |
|
H 14.903413 2.222527 0.454192 |
|
H 15.363770 0.785083 -0.448895 |
|
H 17.191811 0.346046 0.838967 |
|
H 17.079081 2.072303 1.131746 |
|
H 18.512816 1.419026 3.041268 |
|
H 18.507225 0.958042 5.460628 |
|
H 16.316386 0.959815 7.470514 |
|
H 17.557797 -0.264591 7.250331 |
|
H 16.089368 -2.042484 7.425610 |
|
H 15.313232 -0.886459 8.498354 |
|
H 13.322611 -2.232101 8.205125 |
|
H 10.987435 -2.818969 8.178069 |
|
H 8.564295 -3.157792 8.234614 |
|
H 6.364972 -2.829386 7.165090 |
|
H 8.127889 -3.106908 2.546693 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.154124 -4.290254 8.632224 |
|
1 C 6.0000 0 12.011 11.003080 -3.241486 6.347323 |
|
2 C 6.0000 0 12.011 13.357999 -2.225194 5.150870 |
|
3 C 6.0000 0 12.011 13.113137 -1.465283 2.388857 |
|
4 C 6.0000 0 12.011 15.243074 0.382741 1.762397 |
|
5 C 6.0000 0 12.011 17.685624 -0.994103 2.477161 |
|
6 C 6.0000 0 12.011 19.838549 -0.504454 1.091296 |
|
7 C 6.0000 0 12.011 19.845602 -0.128658 -1.743642 |
|
8 C 6.0000 0 12.011 21.024332 2.498371 -2.060277 |
|
9 C 6.0000 0 12.011 23.824282 2.407825 -1.325576 |
|
10 C 6.0000 0 12.011 24.261929 1.043341 1.123791 |
|
11 C 6.0000 0 12.011 26.596086 0.862024 2.307784 |
|
12 C 6.0000 0 12.011 28.756692 2.226746 1.059013 |
|
13 C 6.0000 0 12.011 31.293881 2.122271 2.430798 |
|
14 C 6.0000 0 12.011 31.158198 1.557417 5.202443 |
|
15 C 6.0000 0 12.011 33.301304 1.943973 6.640448 |
|
16 C 6.0000 0 12.011 33.295471 1.451629 9.210819 |
|
17 C 6.0000 0 12.011 31.183864 0.446505 10.367686 |
|
18 C 6.0000 0 12.011 31.251293 0.019911 13.171160 |
|
19 C 6.0000 0 12.011 29.441080 -2.026028 14.088916 |
|
20 C 6.0000 0 12.011 27.059746 -2.262728 12.561884 |
|
21 C 6.0000 0 12.011 25.048150 -3.482723 13.602944 |
|
22 C 6.0000 0 12.011 22.746894 -3.817375 12.276583 |
|
23 C 6.0000 0 12.011 20.628909 -4.766771 13.495106 |
|
24 C 6.0000 0 12.011 18.301130 -4.871187 12.267901 |
|
25 C 6.0000 0 12.011 16.045230 -5.397574 13.605729 |
|
26 C 6.0000 0 12.011 13.752725 -5.123693 12.468703 |
|
27 C 6.0000 0 12.011 13.592096 -4.552740 9.871001 |
|
28 C 6.0000 0 12.011 15.787300 -4.308026 8.463432 |
|
29 C 6.0000 0 12.011 18.173216 -4.292473 9.640446 |
|
30 C 6.0000 0 12.011 20.354793 -3.438598 8.332444 |
|
31 C 6.0000 0 12.011 20.167765 -2.576958 5.757942 |
|
32 C 6.0000 0 12.011 17.868374 -2.755961 4.465046 |
|
33 C 6.0000 0 12.011 15.585890 -3.975772 5.642621 |
|
34 C 6.0000 0 12.011 22.300195 -1.207034 4.710234 |
|
35 C 6.0000 0 12.011 22.147184 -0.021246 2.315853 |
|
36 C 6.0000 0 12.011 24.604357 -1.026247 6.027778 |
|
37 C 6.0000 0 12.011 26.710122 0.153186 4.868943 |
|
38 C 6.0000 0 12.011 28.971918 0.573258 6.330424 |
|
39 C 6.0000 0 12.011 29.023544 -0.076473 8.921029 |
|
40 C 6.0000 0 12.011 26.905690 -1.365634 10.036436 |
|
41 C 6.0000 0 12.011 24.749807 -1.854871 8.594989 |
|
42 C 6.0000 0 12.011 22.605151 -3.062397 9.693891 |
|
43 H 1.0000 0 1.008 9.497564 -4.936136 9.636281 |
|
44 H 1.0000 0 1.008 9.248461 -3.119686 5.314513 |
|
45 H 1.0000 0 1.008 13.959544 -0.512603 6.190772 |
|
46 H 1.0000 0 1.008 11.219660 -0.691240 2.114355 |
|
47 H 1.0000 0 1.008 13.350870 -3.072012 1.111671 |
|
48 H 1.0000 0 1.008 14.962786 2.259656 2.543241 |
|
49 H 1.0000 0 1.008 15.428803 0.525877 -0.283937 |
|
50 H 1.0000 0 1.008 17.927545 -0.140103 -2.491691 |
|
51 H 1.0000 0 1.008 20.925757 -1.543558 -2.783607 |
|
52 H 1.0000 0 1.008 20.888391 3.178301 -4.007203 |
|
53 H 1.0000 0 1.008 19.986890 3.812817 -0.853766 |
|
54 H 1.0000 0 1.008 24.804228 1.315184 -2.798218 |
|
55 H 1.0000 0 1.008 24.633448 4.302718 -1.341337 |
|
56 H 1.0000 0 1.008 28.163369 4.199967 0.858298 |
|
57 H 1.0000 0 1.008 29.033318 1.483593 -0.848289 |
|
58 H 1.0000 0 1.008 32.487814 0.653932 1.585418 |
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59 H 1.0000 0 1.008 32.274786 3.916084 2.138689 |
|
60 H 1.0000 0 1.008 34.984152 2.681571 5.747164 |
|
61 H 1.0000 0 1.008 34.973587 1.810437 10.319091 |
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62 H 1.0000 0 1.008 30.833502 1.813788 14.117225 |
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63 H 1.0000 0 1.008 33.179428 -0.500004 13.701139 |
|
64 H 1.0000 0 1.008 30.404499 -3.859736 14.032369 |
|
65 H 1.0000 0 1.008 28.937816 -1.675164 16.059562 |
|
66 H 1.0000 0 1.008 25.176087 -4.218059 15.505439 |
|
67 H 1.0000 0 1.008 20.763243 -5.327079 15.454311 |
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68 H 1.0000 0 1.008 16.184172 -5.967361 15.561165 |
|
69 H 1.0000 0 1.008 12.028054 -5.346765 13.540058 |
|
70 H 1.0000 0 1.008 15.359484 -5.871205 4.812552 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:44.749 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.93168845558555 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.4276233 -0.108428E+03 0.126E-01 1.30 0.0 T |
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2 -108.4276254 -0.208353E-05 0.753E-02 1.30 1.0 T |
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3 -108.4274172 0.208215E-03 0.471E-02 1.30 1.0 T |
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4 -108.4276389 -0.221686E-03 0.632E-03 1.30 1.9 T |
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5 -108.4276414 -0.254506E-05 0.181E-03 1.30 6.6 T |
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6 -108.4276416 -0.162822E-06 0.799E-04 1.30 14.9 T |
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7 -108.4276416 -0.735852E-09 0.510E-04 1.30 23.2 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6512008 -17.7201 |
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... ... ... ... |
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94 2.0000 -0.3837050 -10.4411 |
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95 2.0000 -0.3804825 -10.3535 |
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96 2.0000 -0.3758423 -10.2272 |
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97 2.0000 -0.3660157 -9.9598 |
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98 2.0000 -0.3638935 -9.9020 |
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99 2.0000 -0.3510243 -9.5519 |
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100 2.0000 -0.3291306 -8.9561 (HOMO) |
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101 -0.2814052 -7.6574 (LUMO) |
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102 -0.2443286 -6.6485 |
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103 -0.2422965 -6.5932 |
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104 -0.2301477 -6.2626 |
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105 -0.2245845 -6.1113 |
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... ... ... |
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200 0.7492078 20.3870 |
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------------------------------------------------------------- |
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HL-Gap 0.0477254 Eh 1.2987 eV |
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Fermi-level -0.3052679 Eh -8.3068 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.155 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.405%) |
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Dispersion ... 0 min, 0.002 sec ( 1.013%) |
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classical contributions ... 0 min, 0.000 sec ( 0.238%) |
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integral evaluation ... 0 min, 0.022 sec ( 14.349%) |
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iterations ... 0 min, 0.049 sec ( 31.842%) |
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molecular gradient ... 0 min, 0.080 sec ( 51.570%) |
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printout ... 0 min, 0.001 sec ( 0.573%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.508350000194 Eh :: |
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:: gradient norm 0.110541047086 Eh/a0 :: |
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:: HOMO-LUMO gap 1.298673071900 eV :: |
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::.................................................:: |
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:: SCC energy -108.427641595492 Eh :: |
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:: -> isotropic ES 0.005831545086 Eh :: |
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:: -> anisotropic ES 0.012322188960 Eh :: |
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:: -> anisotropic XC 0.047603106330 Eh :: |
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:: -> dispersion -0.113509634470 Eh :: |
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:: repulsion energy 1.919330319248 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
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Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
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| TOTAL ENERGY -106.508350000194 Eh | |
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| GRADIENT NORM 0.110541047086 Eh/α | |
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| HOMO-LUMO GAP 1.298673071900 eV | |
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------------------------------------------------- |
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|
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:44.933 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.184 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.182 sec |
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* ratio c/w: 0.988 speedup |
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SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.155 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.153 sec |
|
* ratio c/w: 0.987 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.508350000190 |
|
------------------------- -------------------- |
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|
|
------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
|
------------------------------------------------------------------------------ |
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|
|
Reading the OPT-File .... done |
|
Getting information on internals .... done |
|
Copying old internal coords+grads .... done |
|
Making the new internal coordinates .... (new redundants).... done |
|
Validating the new internal coordinates .... (new redundants).... done |
|
Calculating the B-matrix .... done |
|
Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
|
Number of atoms .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.508350000 Eh |
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Current gradient norm .... 0.110541047 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.016865934 |
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Lowest eigenvalues of augmented Hessian: |
|
-1.381520594 -0.023076655 0.000387236 0.007027356 0.009163842 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.871930002 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0570742513 RMS(Int)= 0.5478143684 |
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Iter 1: RMS(Cart)= 0.0012094132 RMS(Int)= 0.0004123530 |
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Iter 2: RMS(Cart)= 0.0000529880 RMS(Int)= 0.0000164889 |
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Iter 3: RMS(Cart)= 0.0000029319 RMS(Int)= 0.0000010354 |
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Iter 4: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000000588 |
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Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000034 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0074080554 0.0000050000 NO |
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RMS gradient 0.0033988477 0.0001000000 NO |
|
MAX gradient 0.0207594213 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0915147391 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0092 Max(Angles) 0.91 |
|
Max(Dihed) 5.24 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3328 0.002410 0.0008 1.3336 |
|
2. B(C 2,C 1) 1.4977 0.001819 0.0003 1.4980 |
|
3. B(C 3,C 2) 1.5214 -0.000036 -0.0004 1.5211 |
|
4. B(C 4,C 3) 1.5286 0.005460 0.0003 1.5289 |
|
5. B(C 5,C 4) 1.5312 0.001814 0.0019 1.5331 |
|
6. B(C 6,C 5) 1.3795 -0.020759 -0.0092 1.3702 |
|
7. B(C 7,C 6) 1.5133 -0.000006 0.0035 1.5169 |
|
8. B(C 8,C 7) 1.5329 0.002042 0.0006 1.5334 |
|
9. B(C 9,C 8) 1.5326 0.003999 -0.0018 1.5308 |
|
10. B(C 10,C 9) 1.5017 -0.000546 0.0008 1.5025 |
|
11. B(C 11,C 10) 1.3883 0.008996 -0.0047 1.3836 |
|
12. B(C 12,C 11) 1.5051 0.000168 -0.0004 1.5047 |
|
13. B(C 13,C 12) 1.5273 -0.000187 0.0002 1.5275 |
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14. B(C 14,C 13) 1.4986 -0.000344 0.0002 1.4988 |
|
15. B(C 15,C 14) 1.3810 0.002044 -0.0009 1.3801 |
|
16. B(C 16,C 15) 1.3849 -0.002675 0.0012 1.3861 |
|
17. B(C 17,C 16) 1.3807 0.002389 -0.0008 1.3798 |
|
18. B(C 18,C 17) 1.5010 -0.000229 -0.0001 1.5009 |
|
19. B(C 19,C 18) 1.5250 -0.000622 -0.0001 1.5249 |
|
20. B(C 20,C 19) 1.5022 0.000253 -0.0001 1.5021 |
|
21. B(C 21,C 20) 1.3614 0.000835 -0.0006 1.3608 |
|
22. B(C 22,C 21) 1.4167 -0.000742 0.0014 1.4181 |
|
23. B(C 23,C 22) 1.3872 0.001682 -0.0001 1.3871 |
|
24. B(C 24,C 23) 1.3936 -0.000458 0.0007 1.3943 |
|
25. B(C 25,C 24) 1.4156 0.001451 0.0007 1.4162 |
|
26. B(C 26,C 25) 1.3619 0.001722 0.0002 1.3621 |
|
27. B(C 27,C 26) 1.4100 0.000117 0.0011 1.4111 |
|
28. B(C 27,C 0) 1.4538 -0.000068 0.0006 1.4544 |
|
29. B(C 28,C 27) 1.3860 -0.001401 -0.0024 1.3836 |
|
30. B(C 29,C 28) 1.4079 0.000310 0.0020 1.4099 |
|
31. B(C 29,C 24) 1.4253 -0.000696 -0.0005 1.4248 |
|
32. B(C 30,C 29) 1.4199 0.000332 -0.0019 1.4179 |
|
33. B(C 31,C 30) 1.4400 0.000567 0.0059 1.4459 |
|
34. B(C 32,C 31) 1.3992 -0.013151 -0.0021 1.3971 |
|
35. B(C 32,C 5) 1.4090 -0.002005 0.0055 1.4144 |
|
36. B(C 33,C 32) 1.5046 -0.005879 -0.0031 1.5015 |
|
37. B(C 33,C 28) 1.5068 -0.002273 -0.0014 1.5054 |
|
38. B(C 33,C 2) 1.5218 -0.003094 0.0003 1.5221 |
|
39. B(C 34,C 31) 1.4513 0.020046 -0.0027 1.4486 |
|
40. B(C 35,C 34) 1.4162 -0.005480 -0.0023 1.4139 |
|
41. B(C 35,C 10) 1.4027 -0.009607 0.0017 1.4045 |
|
42. B(C 35,C 6) 1.4063 -0.001648 0.0050 1.4114 |
|
43. B(C 36,C 34) 1.4078 -0.005380 0.0032 1.4110 |
|
44. B(C 37,C 36) 1.4168 0.005174 -0.0029 1.4139 |
|
45. B(C 37,C 11) 1.4076 -0.006744 0.0027 1.4102 |
|
46. B(C 38,C 37) 1.4422 0.004062 -0.0021 1.4401 |
|
47. B(C 38,C 14) 1.4021 -0.002036 0.0009 1.4030 |
|
48. B(C 39,C 38) 1.4136 -0.002007 0.0003 1.4139 |
|
49. B(C 39,C 17) 1.4034 -0.001650 0.0010 1.4044 |
|
50. B(C 40,C 39) 1.4387 0.005069 -0.0013 1.4374 |
|
51. B(C 40,C 20) 1.4206 -0.000759 0.0021 1.4226 |
|
52. B(C 41,C 40) 1.3966 -0.001538 -0.0008 1.3957 |
|
53. B(C 41,C 36) 1.4296 0.003300 -0.0010 1.4286 |
|
54. B(C 42,C 41) 1.4264 0.004476 0.0011 1.4274 |
|
55. B(C 42,C 30) 1.4060 -0.000059 -0.0020 1.4040 |
|
56. B(C 42,C 22) 1.4259 0.000330 0.0002 1.4260 |
|
57. B(H 43,C 0) 1.0805 0.000154 -0.0001 1.0804 |
|
58. B(H 44,C 1) 1.0793 -0.000044 0.0001 1.0794 |
|
59. B(H 45,C 2) 1.1070 0.000698 -0.0002 1.1068 |
|
60. B(H 46,C 3) 1.0922 -0.000613 0.0001 1.0923 |
|
61. B(H 47,C 3) 1.0934 0.000572 -0.0002 1.0932 |
|
62. B(H 48,C 4) 1.0859 0.001647 -0.0004 1.0855 |
|
63. B(H 49,C 4) 1.0900 -0.001010 -0.0006 1.0893 |
|
64. B(H 50,C 7) 1.0895 -0.000023 -0.0005 1.0890 |
|
65. B(H 51,C 7) 1.0910 0.001488 -0.0002 1.0907 |
|
66. B(H 52,C 8) 1.0937 -0.000174 0.0002 1.0938 |
|
67. B(H 53,C 8) 1.0922 0.000342 -0.0004 1.0918 |
|
68. B(H 54,C 9) 1.1002 0.000485 0.0002 1.1004 |
|
69. B(H 55,C 9) 1.0904 -0.000314 0.0003 1.0906 |
|
70. B(H 56,C 12) 1.0955 0.000050 -0.0001 1.0954 |
|
71. B(H 57,C 12) 1.0931 -0.000284 0.0004 1.0935 |
|
72. B(H 58,C 13) 1.0968 0.000233 -0.0003 1.0966 |
|
73. B(H 59,C 13) 1.0929 -0.000076 0.0002 1.0931 |
|
74. B(H 60,C 15) 1.0811 0.000063 0.0001 1.0812 |
|
75. B(H 61,C 16) 1.0810 0.000040 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0957 0.000104 0.0000 1.0958 |
|
77. B(H 63,C 18) 1.0933 0.000077 -0.0001 1.0933 |
|
78. B(H 64,C 19) 1.0965 0.000213 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0922 -0.000113 -0.0000 1.0921 |
|
80. B(H 66,C 21) 1.0815 -0.000031 0.0001 1.0816 |
|
81. B(H 67,C 23) 1.0807 -0.000103 0.0001 1.0808 |
|
82. B(H 68,C 25) 1.0803 -0.000107 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0809 0.000070 -0.0001 1.0808 |
|
84. B(H 70,C 33) 1.1015 0.000015 0.0000 1.1016 |
|
85. A(C 1,C 0,C 27) 120.14 -0.001142 -0.08 120.06 |
|
86. A(C 27,C 0,H 43) 117.90 0.000676 0.01 117.91 |
|
87. A(C 1,C 0,H 43) 121.95 0.000437 0.08 122.02 |
|
88. A(C 0,C 1,C 2) 118.89 0.000479 0.02 118.91 |
|
89. A(C 0,C 1,H 44) 122.40 -0.000151 -0.04 122.36 |
|
90. A(C 2,C 1,H 44) 118.70 -0.000317 -0.01 118.70 |
|
91. A(C 33,C 2,H 45) 100.99 0.000291 0.14 101.12 |
|
92. A(C 3,C 2,C 33) 113.03 0.001041 -0.47 112.56 |
|
93. A(C 1,C 2,H 45) 108.85 0.001295 -0.13 108.72 |
|
94. A(C 1,C 2,C 33) 110.72 -0.002567 0.33 111.05 |
|
95. A(C 1,C 2,C 3) 115.48 0.003250 0.07 115.54 |
|
96. A(C 3,C 2,H 45) 106.60 -0.003747 0.08 106.68 |
|
97. A(C 2,C 3,C 4) 108.34 0.002825 0.05 108.39 |
|
98. A(C 4,C 3,H 46) 114.06 -0.001877 -0.18 113.88 |
|
99. A(C 2,C 3,H 47) 112.24 -0.000252 0.00 112.24 |
|
100. A(C 4,C 3,H 47) 106.18 -0.000163 0.05 106.23 |
|
101. A(C 2,C 3,H 46) 107.76 -0.001237 0.08 107.84 |
|
102. A(H 46,C 3,H 47) 108.36 0.000690 -0.01 108.35 |
|
103. A(C 3,C 4,H 48) 113.70 0.001512 -0.06 113.64 |
|
104. A(C 3,C 4,H 49) 109.05 0.002873 -0.59 108.46 |
|
105. A(C 5,C 4,H 48) 117.16 0.010863 -0.49 116.67 |
|
106. A(C 3,C 4,C 5) 105.33 -0.009455 0.70 106.04 |
|
107. A(H 48,C 4,H 49) 109.07 0.000317 -0.19 108.88 |
|
108. A(C 5,C 4,H 49) 101.68 -0.007201 0.50 102.17 |
|
109. A(C 4,C 5,C 6) 118.45 -0.009758 0.20 118.65 |
|
110. A(C 4,C 5,C 32) 123.86 0.000086 -0.91 122.95 |
|
111. A(C 6,C 5,C 32) 117.68 0.009670 0.60 118.28 |
|
112. A(C 7,C 6,C 35) 115.51 -0.001103 -0.80 114.71 |
|
113. A(C 5,C 6,C 35) 120.44 0.009400 -0.09 120.34 |
|
114. A(C 5,C 6,C 7) 123.62 -0.008634 0.39 124.01 |
|
115. A(C 6,C 7,H 51) 114.28 0.008457 -0.66 113.62 |
|
116. A(C 8,C 7,H 50) 110.15 0.001529 0.14 110.29 |
|
117. A(C 6,C 7,H 50) 110.93 -0.000570 0.45 111.38 |
|
118. A(C 6,C 7,C 8) 103.21 -0.009748 0.42 103.63 |
|
119. A(H 50,C 7,H 51) 107.52 -0.001926 -0.11 107.41 |
|
120. A(C 8,C 7,H 51) 110.74 0.002151 -0.25 110.49 |
|
121. A(C 7,C 8,C 9) 109.71 0.004362 -0.63 109.08 |
|
122. A(C 9,C 8,H 52) 108.23 -0.001269 0.13 108.36 |
|
123. A(C 7,C 8,H 52) 112.00 -0.002895 0.27 112.27 |
|
124. A(C 9,C 8,H 53) 110.95 -0.000946 0.16 111.11 |
|
125. A(H 52,C 8,H 53) 107.95 0.000754 0.03 107.98 |
|
126. A(C 7,C 8,H 53) 108.01 -0.000102 0.05 108.06 |
|
127. A(C 8,C 9,H 55) 110.42 0.002141 0.14 110.57 |
|
128. A(C 10,C 9,H 55) 112.84 0.001176 -0.05 112.80 |
|
129. A(C 8,C 9,C 10) 112.53 -0.002198 -0.25 112.27 |
|
130. A(C 10,C 9,H 54) 106.62 0.000923 0.13 106.74 |
|
131. A(C 8,C 9,H 54) 107.00 -0.002293 0.11 107.12 |
|
132. A(H 54,C 9,H 55) 107.02 0.000097 -0.09 106.93 |
|
133. A(C 11,C 10,C 35) 118.63 -0.004205 0.09 118.72 |
|
134. A(C 9,C 10,C 35) 117.27 -0.006375 0.14 117.41 |
|
135. A(C 9,C 10,C 11) 124.05 0.010488 -0.40 123.65 |
|
136. A(C 10,C 11,C 37) 119.41 -0.002052 -0.10 119.32 |
|
137. A(C 12,C 11,C 37) 121.20 0.000498 0.10 121.30 |
|
138. A(C 10,C 11,C 12) 116.39 0.000077 -0.01 116.38 |
|
139. A(H 56,C 12,H 57) 106.96 0.000533 -0.13 106.84 |
|
140. A(C 13,C 12,H 57) 107.95 -0.001150 0.11 108.05 |
|
141. A(C 11,C 12,C 13) 116.21 -0.000077 0.15 116.36 |
|
142. A(C 11,C 12,H 57) 109.54 0.001288 -0.21 109.34 |
|
143. A(C 13,C 12,H 56) 109.42 0.000366 -0.03 109.40 |
|
144. A(C 11,C 12,H 56) 106.39 -0.000874 0.08 106.47 |
|
145. A(C 12,C 13,C 14) 115.49 -0.000007 0.04 115.52 |
|
146. A(H 58,C 13,H 59) 106.50 0.000073 -0.03 106.47 |
|
147. A(C 12,C 13,H 59) 108.59 -0.000453 0.01 108.60 |
|
148. A(C 14,C 13,H 59) 109.54 0.000577 -0.17 109.37 |
|
149. A(C 14,C 13,H 58) 106.59 -0.000299 0.11 106.70 |
|
150. A(C 12,C 13,H 58) 109.76 0.000127 0.04 109.81 |
|
151. A(C 13,C 14,C 15) 118.06 -0.000103 -0.04 118.02 |
|
152. A(C 15,C 14,C 38) 119.87 0.000307 -0.00 119.87 |
|
153. A(C 13,C 14,C 38) 122.02 -0.000184 0.06 122.08 |
|
154. A(C 14,C 15,C 16) 120.76 -0.000716 0.04 120.80 |
|
155. A(C 16,C 15,H 60) 119.95 0.000624 -0.05 119.89 |
|
156. A(C 14,C 15,H 60) 119.27 0.000086 0.01 119.29 |
|
157. A(C 15,C 16,H 61) 119.87 0.000456 -0.05 119.81 |
|
158. A(C 17,C 16,H 61) 119.47 -0.000125 0.07 119.54 |
|
159. A(C 15,C 16,C 17) 120.65 -0.000335 -0.02 120.63 |
|
160. A(C 18,C 17,C 39) 121.93 0.001194 -0.20 121.73 |
|
161. A(C 16,C 17,C 39) 119.56 0.000282 0.00 119.57 |
|
162. A(C 16,C 17,C 18) 118.48 -0.001474 0.19 118.67 |
|
163. A(C 19,C 18,H 62) 110.05 0.000300 -0.05 109.99 |
|
164. A(C 19,C 18,H 63) 109.02 -0.000115 0.04 109.06 |
|
165. A(H 62,C 18,H 63) 106.80 -0.000065 0.07 106.88 |
|
166. A(C 17,C 18,H 63) 108.27 -0.000174 0.09 108.36 |
|
167. A(C 17,C 18,H 62) 108.45 0.000204 0.07 108.52 |
|
168. A(C 17,C 18,C 19) 113.99 -0.000154 -0.20 113.79 |
|
169. A(C 20,C 19,H 65) 108.86 0.000285 0.03 108.89 |
|
170. A(C 20,C 19,H 64) 107.55 -0.000291 0.07 107.62 |
|
171. A(C 18,C 19,C 20) 114.51 0.000161 -0.14 114.37 |
|
172. A(C 18,C 19,H 64) 109.12 -0.000158 -0.01 109.11 |
|
173. A(H 64,C 19,H 65) 106.85 0.000014 0.09 106.94 |
|
174. A(C 18,C 19,H 65) 109.67 -0.000025 -0.02 109.65 |
|
175. A(C 19,C 20,C 21) 118.54 -0.001891 0.22 118.76 |
|
176. A(C 21,C 20,C 40) 119.62 0.000586 -0.03 119.60 |
|
177. A(C 19,C 20,C 40) 121.76 0.001299 -0.20 121.56 |
|
178. A(C 20,C 21,C 22) 122.07 -0.000182 0.02 122.08 |
|
179. A(C 22,C 21,H 66) 118.04 0.000351 -0.06 117.98 |
|
180. A(C 20,C 21,H 66) 119.89 -0.000171 0.05 119.94 |
|
181. A(C 21,C 22,C 23) 120.63 -0.001380 0.09 120.72 |
|
182. A(C 23,C 22,C 42) 120.30 0.001289 -0.09 120.21 |
|
183. A(C 21,C 22,C 42) 119.02 0.000068 0.00 119.02 |
|
184. A(C 22,C 23,C 24) 120.79 -0.000553 0.02 120.81 |
|
185. A(C 24,C 23,H 67) 119.63 0.000431 -0.10 119.53 |
|
186. A(C 22,C 23,H 67) 119.48 0.000054 -0.04 119.45 |
|
187. A(C 23,C 24,C 29) 119.21 -0.000867 -0.09 119.12 |
|
188. A(C 23,C 24,C 25) 121.34 0.000929 0.14 121.48 |
|
189. A(C 25,C 24,C 29) 119.35 -0.000123 -0.04 119.31 |
|
190. A(C 24,C 25,C 26) 120.62 -0.000349 0.05 120.66 |
|
191. A(C 26,C 25,H 68) 120.90 0.000098 -0.01 120.89 |
|
192. A(C 24,C 25,H 68) 118.46 0.000225 -0.03 118.43 |
|
193. A(C 25,C 26,C 27) 120.48 -0.000290 0.00 120.48 |
|
194. A(C 27,C 26,H 69) 118.94 0.000434 -0.09 118.85 |
|
195. A(C 25,C 26,H 69) 120.58 -0.000143 0.09 120.67 |
|
196. A(C 26,C 27,C 28) 119.57 -0.000366 -0.00 119.56 |
|
197. A(C 0,C 27,C 28) 119.51 -0.002092 0.13 119.64 |
|
198. A(C 0,C 27,C 26) 120.90 0.002477 -0.16 120.74 |
|
199. A(C 29,C 28,C 33) 120.07 -0.003507 -0.39 119.67 |
|
200. A(C 27,C 28,C 33) 118.95 0.002223 0.35 119.29 |
|
201. A(C 27,C 28,C 29) 120.96 0.001215 0.08 121.04 |
|
202. A(C 28,C 29,C 30) 121.02 -0.001196 -0.00 121.02 |
|
203. A(C 24,C 29,C 30) 120.35 0.001412 0.04 120.39 |
|
204. A(C 24,C 29,C 28) 118.22 -0.000456 -0.01 118.21 |
|
205. A(C 31,C 30,C 42) 119.88 -0.001748 0.07 119.95 |
|
206. A(C 29,C 30,C 42) 118.94 0.000063 0.05 118.99 |
|
207. A(C 29,C 30,C 31) 120.40 0.001590 -0.14 120.26 |
|
208. A(C 32,C 31,C 34) 121.55 0.003150 0.08 121.62 |
|
209. A(C 30,C 31,C 34) 117.78 0.000053 -0.13 117.65 |
|
210. A(C 30,C 31,C 32) 120.06 -0.003368 0.06 120.12 |
|
211. A(C 31,C 32,C 33) 121.64 0.005249 -0.39 121.25 |
|
212. A(C 5,C 32,C 33) 122.55 0.007870 0.74 123.29 |
|
213. A(C 5,C 32,C 31) 112.33 -0.015035 0.19 112.52 |
|
214. A(C 28,C 33,C 32) 113.80 0.001372 0.26 114.06 |
|
215. A(C 2,C 33,C 32) 106.85 -0.004875 -0.11 106.74 |
|
216. A(C 2,C 33,C 28) 107.17 -0.000723 0.14 107.31 |
|
217. A(C 32,C 33,H 70) 108.23 -0.000878 -0.17 108.06 |
|
218. A(C 28,C 33,H 70) 107.25 0.000936 -0.11 107.13 |
|
219. A(C 2,C 33,H 70) 113.69 0.004393 0.04 113.73 |
|
220. A(C 35,C 34,C 36) 117.55 -0.003209 0.09 117.63 |
|
221. A(C 31,C 34,C 36) 121.21 -0.001758 0.03 121.24 |
|
222. A(C 31,C 34,C 35) 121.24 0.004979 -0.14 121.10 |
|
223. A(C 10,C 35,C 34) 122.32 0.007967 -0.20 122.13 |
|
224. A(C 6,C 35,C 34) 112.42 -0.017701 0.57 112.99 |
|
225. A(C 6,C 35,C 10) 123.98 0.009199 -0.11 123.87 |
|
226. A(C 37,C 36,C 41) 120.27 -0.000032 -0.05 120.22 |
|
227. A(C 34,C 36,C 41) 119.76 -0.000186 0.09 119.85 |
|
228. A(C 34,C 36,C 37) 119.79 0.000037 -0.01 119.77 |
|
229. A(C 36,C 37,C 38) 119.24 -0.000743 0.17 119.41 |
|
230. A(C 11,C 37,C 38) 120.72 0.000424 -0.10 120.61 |
|
231. A(C 11,C 37,C 36) 120.03 0.000303 -0.04 119.99 |
|
232. A(C 37,C 38,C 39) 119.91 -0.000115 -0.07 119.84 |
|
233. A(C 14,C 38,C 39) 119.16 0.000628 -0.02 119.14 |
|
234. A(C 14,C 38,C 37) 120.91 -0.000529 0.10 121.02 |
|
235. A(C 38,C 39,C 40) 119.88 0.000514 -0.07 119.81 |
|
236. A(C 17,C 39,C 40) 120.28 -0.000362 0.08 120.36 |
|
237. A(C 17,C 39,C 38) 119.79 -0.000168 0.00 119.79 |
|
238. A(C 39,C 40,C 41) 120.01 0.001103 0.05 120.06 |
|
239. A(C 20,C 40,C 41) 119.92 0.000667 0.00 119.92 |
|
240. A(C 20,C 40,C 39) 119.98 -0.001778 -0.04 119.94 |
|
241. A(C 40,C 41,C 42) 120.69 -0.001004 0.03 120.72 |
|
242. A(C 36,C 41,C 42) 118.82 0.001651 -0.02 118.80 |
|
243. A(C 36,C 41,C 40) 120.41 -0.000707 -0.01 120.40 |
|
244. A(C 30,C 42,C 41) 121.90 0.001746 0.00 121.90 |
|
245. A(C 22,C 42,C 41) 118.32 -0.000240 -0.02 118.30 |
|
246. A(C 22,C 42,C 30) 119.74 -0.001523 0.03 119.77 |
|
247. D(C 2,C 1,C 0,C 27) -3.14 0.000185 -0.58 -3.72 |
|
248. D(H 44,C 1,C 0,C 27) 176.01 0.001053 -0.31 175.70 |
|
249. D(H 44,C 1,C 0,H 43) -5.14 -0.000649 0.13 -5.01 |
|
250. D(C 2,C 1,C 0,H 43) 175.70 -0.001517 -0.13 175.57 |
|
251. D(C 3,C 2,C 1,H 44) -8.99 0.003431 -0.64 -9.63 |
|
252. D(C 33,C 2,C 1,C 0) 40.15 0.002291 -0.08 40.07 |
|
253. D(C 33,C 2,C 1,H 44) -139.04 0.001455 -0.34 -139.37 |
|
254. D(H 45,C 2,C 1,H 44) 110.82 0.001718 -0.59 110.23 |
|
255. D(H 45,C 2,C 1,C 0) -70.00 0.002554 -0.33 -70.33 |
|
256. D(C 3,C 2,C 1,C 0) 170.20 0.004268 -0.38 169.82 |
|
257. D(H 46,C 3,C 2,C 33) 163.99 -0.003757 -0.29 163.70 |
|
258. D(C 4,C 3,C 2,C 33) -72.15 -0.005082 -0.42 -72.57 |
|
259. D(C 4,C 3,C 2,C 1) 158.93 -0.005389 -0.51 158.42 |
|
260. D(H 47,C 3,C 2,C 33) 44.76 -0.003657 -0.32 44.44 |
|
261. D(H 46,C 3,C 2,C 1) 35.07 -0.004064 -0.38 34.69 |
|
262. D(H 47,C 3,C 2,H 45) 154.81 -0.004923 -0.35 154.45 |
|
263. D(C 4,C 3,C 2,H 45) 37.90 -0.006349 -0.45 37.45 |
|
264. D(H 47,C 3,C 2,C 1) -84.16 -0.003964 -0.41 -84.57 |
|
265. D(H 46,C 3,C 2,H 45) -85.96 -0.005023 -0.32 -86.28 |
|
266. D(H 48,C 4,C 3,C 2) -74.07 -0.003695 -0.39 -74.45 |
|
267. D(C 5,C 4,C 3,C 2) 55.53 0.004065 -0.47 55.05 |
|
268. D(H 48,C 4,C 3,H 47) 165.18 -0.004818 -0.44 164.74 |
|
269. D(H 49,C 4,C 3,C 2) 163.99 -0.007237 0.25 164.24 |
|
270. D(H 49,C 4,C 3,H 46) -76.02 -0.008012 0.28 -75.73 |
|
271. D(H 49,C 4,C 3,H 47) 43.24 -0.008360 0.19 43.43 |
|
272. D(C 5,C 4,C 3,H 46) 175.52 0.003290 -0.44 175.08 |
|
273. D(C 5,C 4,C 3,H 47) -65.23 0.002943 -0.53 -65.75 |
|
274. D(H 48,C 4,C 3,H 46) 45.93 -0.004470 -0.35 45.58 |
|
275. D(C 6,C 5,C 4,H 48) -84.56 -0.000804 -0.28 -84.84 |
|
276. D(C 6,C 5,C 4,H 49) 34.20 0.000176 -0.49 33.71 |
|
277. D(C 6,C 5,C 4,C 3) 147.92 -0.002767 -0.51 147.41 |
|
278. D(C 32,C 5,C 4,H 48) 95.91 -0.000504 2.44 98.35 |
|
279. D(C 32,C 5,C 4,H 49) -145.33 0.000476 2.23 -143.10 |
|
280. D(C 32,C 5,C 4,C 3) -31.61 -0.002467 2.21 -29.40 |
|
281. D(C 35,C 6,C 5,C 4) 133.23 -0.016425 4.50 137.73 |
|
282. D(C 35,C 6,C 5,C 32) -47.21 -0.016744 1.94 -45.27 |
|
283. D(C 7,C 6,C 5,C 4) -38.97 -0.013296 5.24 -33.73 |
|
284. D(C 7,C 6,C 5,C 32) 140.59 -0.013616 2.68 143.27 |
|
285. D(H 51,C 7,C 6,C 35) 70.47 -0.000520 -0.46 70.01 |
|
286. D(H 50,C 7,C 6,C 5) 4.76 0.000472 -1.46 3.30 |
|
287. D(C 8,C 7,C 6,C 35) -49.85 -0.001245 -0.07 -49.93 |
|
288. D(C 8,C 7,C 6,C 5) 122.70 -0.003441 -0.80 121.90 |
|
289. D(H 51,C 7,C 6,C 5) -116.97 -0.002716 -1.18 -118.16 |
|
290. D(H 50,C 7,C 6,C 35) -167.79 0.002668 -0.74 -168.53 |
|
291. D(H 53,C 8,C 7,H 51) -174.90 -0.003362 1.92 -172.97 |
|
292. D(H 53,C 8,C 7,H 50) 66.30 -0.003293 2.13 68.44 |
|
293. D(H 52,C 8,C 7,H 51) 66.37 -0.002511 1.69 68.06 |
|
294. D(H 52,C 8,C 7,C 6) -170.91 0.002819 1.03 -169.88 |
|
295. D(H 52,C 8,C 7,H 50) -52.43 -0.002442 1.90 -50.53 |
|
296. D(C 9,C 8,C 7,H 51) -53.84 -0.001981 1.78 -52.06 |
|
297. D(H 53,C 8,C 7,C 6) -52.18 0.001968 1.26 -50.92 |
|
298. D(C 9,C 8,C 7,H 50) -172.64 -0.001911 1.99 -170.65 |
|
299. D(C 9,C 8,C 7,C 6) 68.88 0.003349 1.11 69.99 |
|
300. D(H 55,C 9,C 8,H 53) -54.47 -0.001801 -1.19 -55.66 |
|
301. D(H 55,C 9,C 8,C 7) -173.73 -0.003873 -0.95 -174.69 |
|
302. D(H 55,C 9,C 8,H 52) 63.79 -0.002208 -0.98 62.81 |
|
303. D(H 54,C 9,C 8,H 52) -52.35 -0.002148 -0.99 -53.34 |
|
304. D(H 54,C 9,C 8,H 53) -170.61 -0.001742 -1.20 -171.81 |
|
305. D(C 10,C 9,C 8,H 53) 72.61 -0.000231 -1.31 71.30 |
|
306. D(H 54,C 9,C 8,C 7) 70.13 -0.003814 -0.96 69.16 |
|
307. D(C 10,C 9,C 8,H 52) -169.13 -0.000638 -1.10 -170.22 |
|
308. D(C 10,C 9,C 8,C 7) -46.65 -0.002303 -1.07 -47.72 |
|
309. D(C 11,C 10,C 9,C 8) -174.89 -0.002505 0.89 -174.00 |
|
310. D(C 11,C 10,C 9,H 54) 68.10 0.000906 0.77 68.87 |
|
311. D(C 35,C 10,C 9,H 55) 128.35 -0.003026 0.75 129.10 |
|
312. D(C 35,C 10,C 9,C 8) 2.57 -0.005091 0.79 3.35 |
|
313. D(C 11,C 10,C 9,H 55) -49.11 -0.000441 0.86 -48.26 |
|
314. D(C 35,C 10,C 9,H 54) -114.44 -0.001679 0.67 -113.77 |
|
315. D(C 37,C 11,C 10,C 35) -14.24 -0.002324 -0.17 -14.41 |
|
316. D(C 37,C 11,C 10,C 9) 163.18 -0.004987 -0.34 162.84 |
|
317. D(C 12,C 11,C 10,C 35) -174.92 0.002164 -0.93 -175.86 |
|
318. D(C 12,C 11,C 10,C 9) 2.50 -0.000499 -1.11 1.39 |
|
319. D(H 57,C 12,C 11,C 37) 139.64 0.000461 -0.91 138.73 |
|
320. D(H 57,C 12,C 11,C 10) -60.05 -0.004642 -0.10 -60.15 |
|
321. D(H 56,C 12,C 11,C 37) -105.08 0.001255 -1.11 -106.19 |
|
322. D(H 56,C 12,C 11,C 10) 55.23 -0.003848 -0.30 54.93 |
|
323. D(C 13,C 12,C 11,C 37) 17.01 0.001009 -0.99 16.02 |
|
324. D(C 13,C 12,C 11,C 10) 177.32 -0.004095 -0.18 177.14 |
|
325. D(H 59,C 13,C 12,H 56) -24.79 -0.000814 1.49 -23.30 |
|
326. D(H 58,C 13,C 12,H 57) -24.79 -0.000522 1.40 -23.39 |
|
327. D(H 58,C 13,C 12,H 56) -140.85 -0.000716 1.50 -139.35 |
|
328. D(H 58,C 13,C 12,C 11) 98.68 0.000203 1.32 99.99 |
|
329. D(H 59,C 13,C 12,C 11) -145.26 0.000104 1.30 -143.96 |
|
330. D(C 14,C 13,C 12,H 57) -145.27 -0.000223 1.20 -144.07 |
|
331. D(C 14,C 13,C 12,H 56) 98.66 -0.000417 1.30 99.97 |
|
332. D(H 59,C 13,C 12,H 57) 91.27 -0.000620 1.39 92.66 |
|
333. D(C 14,C 13,C 12,C 11) -21.81 0.000502 1.12 -20.69 |
|
334. D(C 38,C 14,C 13,H 58) -106.77 -0.001600 -0.98 -107.75 |
|
335. D(C 38,C 14,C 13,H 59) 138.39 -0.001812 -0.92 137.47 |
|
336. D(C 15,C 14,C 13,H 58) 70.83 -0.001041 -0.67 70.16 |
|
337. D(C 15,C 14,C 13,H 59) -44.01 -0.001252 -0.61 -44.62 |
|
338. D(C 38,C 14,C 13,C 12) 15.43 -0.001666 -0.82 14.61 |
|
339. D(C 15,C 14,C 13,C 12) -166.97 -0.001106 -0.51 -167.48 |
|
340. D(H 60,C 15,C 14,C 38) 179.24 0.000109 -0.06 179.18 |
|
341. D(H 60,C 15,C 14,C 13) 1.58 -0.000426 -0.36 1.22 |
|
342. D(C 16,C 15,C 14,C 38) -2.22 -0.000163 -0.15 -2.37 |
|
343. D(C 16,C 15,C 14,C 13) -179.87 -0.000698 -0.45 -180.32 |
|
344. D(H 61,C 16,C 15,C 14) -178.40 -0.000119 0.11 -178.28 |
|
345. D(C 17,C 16,C 15,H 60) -178.27 -0.000243 -0.16 -178.43 |
|
346. D(C 17,C 16,C 15,C 14) 3.19 0.000039 -0.08 3.12 |
|
347. D(H 61,C 16,C 15,H 60) 0.14 -0.000401 0.02 0.17 |
|
348. D(C 39,C 17,C 16,H 61) -178.50 0.000164 0.04 -178.46 |
|
349. D(C 39,C 17,C 16,C 15) -0.09 0.000016 0.23 0.14 |
|
350. D(C 18,C 17,C 16,H 61) 3.34 0.000065 0.14 3.48 |
|
351. D(C 18,C 17,C 16,C 15) -178.24 -0.000083 0.33 -177.91 |
|
352. D(H 63,C 18,C 17,C 39) 148.16 -0.000650 1.02 149.18 |
|
353. D(H 62,C 18,C 17,C 39) -96.30 -0.000710 1.19 -95.11 |
|
354. D(H 62,C 18,C 17,C 16) 81.81 -0.000628 1.10 82.91 |
|
355. D(H 63,C 18,C 17,C 16) -33.73 -0.000568 0.93 -32.80 |
|
356. D(C 19,C 18,C 17,C 39) 26.66 -0.000276 1.03 27.69 |
|
357. D(C 19,C 18,C 17,C 16) -155.23 -0.000193 0.94 -154.30 |
|
358. D(H 65,C 19,C 18,H 63) 84.57 0.000806 -1.63 82.94 |
|
359. D(H 65,C 19,C 18,C 17) -154.34 0.000397 -1.61 -155.95 |
|
360. D(H 64,C 19,C 18,H 63) -32.15 0.000894 -1.71 -33.86 |
|
361. D(H 64,C 19,C 18,H 62) -148.98 0.000868 -1.79 -150.77 |
|
362. D(H 64,C 19,C 18,C 17) 88.94 0.000485 -1.70 87.24 |
|
363. D(C 20,C 19,C 18,H 63) -152.73 0.001277 -1.70 -154.43 |
|
364. D(H 65,C 19,C 18,H 62) -32.26 0.000780 -1.71 -33.96 |
|
365. D(C 20,C 19,C 18,H 62) 90.44 0.001251 -1.78 88.66 |
|
366. D(C 20,C 19,C 18,C 17) -31.64 0.000867 -1.68 -33.33 |
|
367. D(C 40,C 20,C 19,H 65) 144.78 -0.000041 1.31 146.09 |
|
368. D(C 40,C 20,C 19,H 64) -99.80 -0.000032 1.47 -98.33 |
|
369. D(C 40,C 20,C 19,C 18) 21.64 -0.000341 1.41 23.06 |
|
370. D(C 21,C 20,C 19,H 65) -38.47 -0.000149 1.32 -37.15 |
|
371. D(C 21,C 20,C 19,H 64) 76.95 -0.000139 1.48 78.43 |
|
372. D(C 21,C 20,C 19,C 18) -161.60 -0.000448 1.42 -160.18 |
|
373. D(C 22,C 21,C 20,C 19) -179.11 -0.000687 0.29 -178.82 |
|
374. D(H 66,C 21,C 20,C 40) 178.18 -0.000565 0.26 178.44 |
|
375. D(H 66,C 21,C 20,C 19) 1.36 -0.000486 0.25 1.61 |
|
376. D(C 22,C 21,C 20,C 40) -2.29 -0.000766 0.30 -2.00 |
|
377. D(C 42,C 22,C 21,H 66) -174.58 0.000601 0.24 -174.33 |
|
378. D(C 42,C 22,C 21,C 20) 5.89 0.000801 0.21 6.09 |
|
379. D(C 23,C 22,C 21,H 66) 8.09 0.001143 0.10 8.19 |
|
380. D(C 23,C 22,C 21,C 20) -171.45 0.001343 0.06 -171.38 |
|
381. D(H 67,C 23,C 22,C 42) -179.85 0.000359 -0.72 -180.57 |
|
382. D(H 67,C 23,C 22,C 21) -2.55 -0.000224 -0.58 -3.12 |
|
383. D(C 24,C 23,C 22,C 42) -3.53 -0.000854 0.47 -3.06 |
|
384. D(C 24,C 23,C 22,C 21) 173.77 -0.001437 0.61 174.38 |
|
385. D(C 29,C 24,C 23,H 67) -175.80 0.000045 1.08 -174.71 |
|
386. D(C 29,C 24,C 23,C 22) 7.89 0.001273 -0.07 7.82 |
|
387. D(C 25,C 24,C 23,H 67) 7.87 0.001173 0.69 8.56 |
|
388. D(C 25,C 24,C 23,C 22) -168.44 0.002401 -0.47 -168.91 |
|
389. D(H 68,C 25,C 24,C 29) 175.55 -0.000738 0.31 175.86 |
|
390. D(H 68,C 25,C 24,C 23) -8.12 -0.001894 0.70 -7.42 |
|
391. D(C 26,C 25,C 24,C 29) -6.21 -0.001693 0.53 -5.68 |
|
392. D(C 26,C 25,C 24,C 23) 170.12 -0.002849 0.92 171.04 |
|
393. D(H 69,C 26,C 25,H 68) 4.25 0.000808 -0.03 4.22 |
|
394. D(H 69,C 26,C 25,C 24) -173.95 0.001785 -0.26 -174.21 |
|
395. D(C 27,C 26,C 25,H 68) -175.53 0.000358 0.14 -175.38 |
|
396. D(C 27,C 26,C 25,C 24) 6.27 0.001335 -0.08 6.19 |
|
397. D(C 28,C 27,C 26,H 69) -178.80 0.000024 -0.29 -179.09 |
|
398. D(C 28,C 27,C 26,C 25) 0.98 0.000466 -0.46 0.52 |
|
399. D(C 0,C 27,C 26,H 69) -0.62 0.000683 -0.91 -1.53 |
|
400. D(C 0,C 27,C 26,C 25) 179.16 0.001125 -1.08 178.08 |
|
401. D(C 28,C 27,C 0,H 43) 165.10 0.000400 0.03 165.14 |
|
402. D(C 28,C 27,C 0,C 1) -16.01 -0.001236 0.46 -15.54 |
|
403. D(C 26,C 27,C 0,H 43) -13.08 -0.000290 0.66 -12.42 |
|
404. D(C 26,C 27,C 0,C 1) 165.81 -0.001926 1.09 166.90 |
|
405. D(C 33,C 28,C 27,C 26) 173.51 0.000437 -0.23 173.28 |
|
406. D(C 33,C 28,C 27,C 0) -4.70 -0.000297 0.40 -4.29 |
|
407. D(C 29,C 28,C 27,C 26) -8.36 -0.002070 0.58 -7.78 |
|
408. D(C 29,C 28,C 27,C 0) 173.43 -0.002804 1.22 174.65 |
|
409. D(C 30,C 29,C 28,C 33) 13.64 0.001300 0.37 14.01 |
|
410. D(C 30,C 29,C 28,C 27) -164.47 0.003728 -0.46 -164.94 |
|
411. D(C 24,C 29,C 28,C 33) -173.65 -0.000745 0.69 -172.95 |
|
412. D(C 24,C 29,C 28,C 27) 8.25 0.001682 -0.14 8.10 |
|
413. D(C 30,C 29,C 24,C 25) 171.76 -0.001923 -0.09 171.67 |
|
414. D(C 30,C 29,C 24,C 23) -4.65 -0.000858 -0.45 -5.09 |
|
415. D(C 28,C 29,C 24,C 25) -1.00 0.000304 -0.41 -1.41 |
|
416. D(C 28,C 29,C 24,C 23) -177.41 0.001369 -0.77 -178.18 |
|
417. D(C 42,C 30,C 29,C 28) 169.63 -0.002437 0.90 170.53 |
|
418. D(C 42,C 30,C 29,C 24) -2.93 -0.000208 0.57 -2.36 |
|
419. D(C 31,C 30,C 29,C 28) -0.26 -0.001646 0.84 0.59 |
|
420. D(C 31,C 30,C 29,C 24) -172.82 0.000584 0.52 -172.30 |
|
421. D(C 34,C 31,C 30,C 42) -3.45 -0.001155 0.08 -3.37 |
|
422. D(C 34,C 31,C 30,C 29) 166.34 -0.001767 0.13 166.47 |
|
423. D(C 32,C 31,C 30,C 42) -174.66 -0.000256 -0.70 -175.36 |
|
424. D(C 32,C 31,C 30,C 29) -4.87 -0.000869 -0.65 -5.52 |
|
425. D(C 33,C 32,C 31,C 34) -174.52 0.003927 -1.52 -176.04 |
|
426. D(C 33,C 32,C 31,C 30) -3.65 0.002687 -0.76 -4.41 |
|
427. D(C 5,C 32,C 31,C 34) -15.07 -0.000173 0.25 -14.82 |
|
428. D(C 5,C 32,C 31,C 30) 155.80 -0.001414 1.01 156.81 |
|
429. D(C 33,C 32,C 5,C 6) -162.99 0.001396 0.48 -162.51 |
|
430. D(C 33,C 32,C 5,C 4) 16.54 0.001014 -2.25 14.29 |
|
431. D(C 31,C 32,C 5,C 6) 37.77 0.006221 -0.98 36.80 |
|
432. D(C 31,C 32,C 5,C 4) -142.70 0.005839 -3.71 -146.41 |
|
433. D(H 70,C 33,C 32,C 5) 99.28 0.006082 0.31 99.59 |
|
434. D(C 28,C 33,C 32,C 31) 15.73 -0.001732 1.95 17.68 |
|
435. D(C 28,C 33,C 32,C 5) -141.62 0.007508 0.18 -141.44 |
|
436. D(C 2,C 33,C 32,C 5) -23.53 0.004182 0.43 -23.10 |
|
437. D(H 70,C 33,C 28,C 29) 99.10 0.000973 -1.93 97.17 |
|
438. D(H 70,C 33,C 28,C 27) -82.75 -0.001422 -1.10 -83.86 |
|
439. D(C 32,C 33,C 28,C 29) -20.56 0.000596 -1.77 -22.33 |
|
440. D(C 32,C 33,C 28,C 27) 157.58 -0.001799 -0.95 156.64 |
|
441. D(C 2,C 33,C 28,C 29) -138.46 0.006316 -1.88 -140.34 |
|
442. D(C 2,C 33,C 28,C 27) 39.68 0.003921 -1.05 38.63 |
|
443. D(H 70,C 33,C 2,H 45) 178.00 0.000658 0.88 178.89 |
|
444. D(H 70,C 33,C 2,C 3) -68.50 -0.003104 0.84 -67.66 |
|
445. D(H 70,C 33,C 2,C 1) 62.83 0.000042 0.86 63.70 |
|
446. D(C 32,C 33,C 2,H 45) -62.66 -0.001108 0.60 -62.07 |
|
447. D(C 32,C 33,C 2,C 3) 50.83 -0.004869 0.55 51.38 |
|
448. D(C 2,C 33,C 32,C 31) 133.81 -0.005058 2.20 136.02 |
|
449. D(C 32,C 33,C 2,C 1) -177.83 -0.001723 0.57 -177.26 |
|
450. D(C 28,C 33,C 2,H 45) 59.68 -0.002603 0.92 60.60 |
|
451. D(C 28,C 33,C 2,C 3) 173.17 -0.006364 0.88 174.05 |
|
452. D(H 70,C 33,C 32,C 31) -103.38 -0.003158 2.08 -101.30 |
|
453. D(C 28,C 33,C 2,C 1) -55.49 -0.003218 0.90 -54.59 |
|
454. D(C 36,C 34,C 31,C 32) 179.72 0.000312 0.45 180.17 |
|
455. D(C 36,C 34,C 31,C 30) 8.65 0.001835 -0.34 8.31 |
|
456. D(C 35,C 34,C 31,C 32) -0.82 0.001789 0.50 -0.32 |
|
457. D(C 35,C 34,C 31,C 30) -171.89 0.003312 -0.30 -172.19 |
|
458. D(C 10,C 35,C 34,C 31) -171.96 0.001239 -0.98 -172.94 |
|
459. D(C 6,C 35,C 34,C 36) 175.04 0.001024 0.04 175.07 |
|
460. D(C 6,C 35,C 34,C 31) -4.44 -0.000407 0.01 -4.43 |
|
461. D(C 34,C 35,C 10,C 11) 1.83 -0.001360 1.09 2.92 |
|
462. D(C 34,C 35,C 10,C 9) -175.78 0.000687 1.26 -174.52 |
|
463. D(C 6,C 35,C 10,C 11) -164.23 0.003838 -0.16 -164.39 |
|
464. D(C 6,C 35,C 10,C 9) 18.17 0.005885 0.01 18.17 |
|
465. D(C 34,C 35,C 6,C 7) -159.36 0.001890 -1.59 -160.95 |
|
466. D(C 34,C 35,C 6,C 5) 27.83 0.005431 -1.11 26.72 |
|
467. D(C 10,C 35,C 6,C 7) 7.92 -0.000050 -0.58 7.34 |
|
468. D(C 10,C 35,C 34,C 36) 7.52 0.002670 -0.96 6.56 |
|
469. D(C 10,C 35,C 6,C 5) -164.90 0.003490 -0.10 -164.99 |
|
470. D(C 41,C 36,C 34,C 35) 170.71 -0.002931 0.43 171.13 |
|
471. D(C 41,C 36,C 34,C 31) -9.82 -0.001464 0.47 -9.35 |
|
472. D(C 37,C 36,C 34,C 35) -4.42 -0.000489 -0.02 -4.44 |
|
473. D(C 37,C 36,C 34,C 31) 175.06 0.000978 0.02 175.08 |
|
474. D(C 38,C 37,C 36,C 34) 173.31 -0.002190 0.42 173.72 |
|
475. D(C 11,C 37,C 36,C 41) 177.13 -0.000667 0.47 177.59 |
|
476. D(C 11,C 37,C 36,C 34) -7.77 -0.003130 0.91 -6.86 |
|
477. D(C 38,C 37,C 11,C 12) -3.98 -0.001403 0.50 -3.49 |
|
478. D(C 38,C 37,C 11,C 10) -163.71 0.003423 -0.31 -164.02 |
|
479. D(C 36,C 37,C 11,C 12) 177.11 -0.000437 -0.00 177.11 |
|
480. D(C 38,C 37,C 36,C 41) -1.80 0.000272 -0.03 -1.83 |
|
481. D(C 36,C 37,C 11,C 10) 17.38 0.004389 -0.81 16.57 |
|
482. D(C 39,C 38,C 37,C 36) -3.12 -0.000134 0.16 -2.96 |
|
483. D(C 39,C 38,C 37,C 11) 177.96 0.000813 -0.34 177.63 |
|
484. D(C 14,C 38,C 37,C 36) 175.10 -0.000722 0.36 175.46 |
|
485. D(C 14,C 38,C 37,C 11) -3.81 0.000225 -0.13 -3.95 |
|
486. D(C 39,C 38,C 14,C 15) -1.78 0.000126 0.21 -1.57 |
|
487. D(C 39,C 38,C 14,C 13) 175.78 0.000686 0.53 176.31 |
|
488. D(C 37,C 38,C 14,C 15) 179.99 0.000723 0.00 179.99 |
|
489. D(C 37,C 38,C 14,C 13) -2.46 0.001283 0.32 -2.14 |
|
490. D(C 40,C 39,C 38,C 14) -172.56 0.000376 -0.29 -172.85 |
|
491. D(C 17,C 39,C 38,C 37) -176.92 -0.000638 0.15 -176.78 |
|
492. D(C 17,C 39,C 38,C 14) 4.82 -0.000040 -0.06 4.77 |
|
493. D(C 40,C 39,C 17,C 18) -8.45 -0.000384 -0.02 -8.47 |
|
494. D(C 40,C 39,C 17,C 16) 173.46 -0.000435 0.07 173.53 |
|
495. D(C 38,C 39,C 17,C 18) 174.18 0.000011 -0.25 173.93 |
|
496. D(C 40,C 39,C 38,C 37) 5.70 -0.000222 -0.09 5.61 |
|
497. D(C 38,C 39,C 17,C 16) -3.91 -0.000040 -0.16 -4.07 |
|
498. D(C 41,C 40,C 20,C 21) -3.37 -0.000239 -0.40 -3.77 |
|
499. D(C 41,C 40,C 20,C 19) 173.35 -0.000426 -0.38 172.97 |
|
500. D(C 39,C 40,C 20,C 21) -179.94 -0.000129 -0.42 -180.36 |
|
501. D(C 39,C 40,C 20,C 19) -3.23 -0.000315 -0.40 -3.63 |
|
502. D(C 41,C 40,C 39,C 38) -3.37 0.000393 -0.12 -3.49 |
|
503. D(C 41,C 40,C 39,C 17) 179.26 0.000806 -0.36 178.91 |
|
504. D(C 20,C 40,C 39,C 38) 173.20 0.000267 -0.09 173.11 |
|
505. D(C 20,C 40,C 39,C 17) -4.16 0.000680 -0.33 -4.49 |
|
506. D(C 42,C 41,C 40,C 39) -178.09 0.000799 0.02 -178.07 |
|
507. D(C 42,C 41,C 40,C 20) 5.34 0.001009 -0.00 5.34 |
|
508. D(C 36,C 41,C 40,C 39) -1.57 -0.000311 0.24 -1.33 |
|
509. D(C 36,C 41,C 40,C 20) -178.14 -0.000101 0.22 -177.93 |
|
510. D(C 42,C 41,C 36,C 37) -179.26 -0.001290 0.05 -179.21 |
|
511. D(C 42,C 41,C 36,C 34) 5.64 0.001160 -0.40 5.24 |
|
512. D(C 40,C 41,C 36,C 37) 4.16 -0.000111 -0.17 4.00 |
|
513. D(C 40,C 41,C 36,C 34) -170.94 0.002340 -0.62 -171.56 |
|
514. D(C 30,C 42,C 41,C 36) -0.55 -0.000273 0.16 -0.38 |
|
515. D(C 22,C 42,C 41,C 40) -1.71 -0.000925 0.50 -1.20 |
|
516. D(C 22,C 42,C 41,C 36) -178.27 0.000247 0.29 -177.99 |
|
517. D(C 41,C 42,C 30,C 31) -0.45 0.000644 -0.01 -0.46 |
|
518. D(C 41,C 42,C 30,C 29) -170.39 0.001088 -0.05 -170.44 |
|
519. D(C 22,C 42,C 30,C 31) 177.25 0.000146 -0.13 177.12 |
|
520. D(C 22,C 42,C 30,C 29) 7.31 0.000590 -0.17 7.14 |
|
521. D(C 41,C 42,C 22,C 23) 173.56 -0.000572 -0.47 173.09 |
|
522. D(C 41,C 42,C 22,C 21) -3.78 0.000041 -0.59 -4.37 |
|
523. D(C 30,C 42,C 22,C 23) -4.22 -0.000139 -0.36 -4.58 |
|
524. D(C 30,C 42,C 41,C 40) 176.02 -0.001445 0.38 176.40 |
|
525. D(C 30,C 42,C 22,C 21) 178.44 0.000474 -0.47 177.97 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 43 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.896065 -2.276277 4.568881 |
|
C 5.815710 -1.758730 3.342424 |
|
C 7.056353 -1.214152 2.703688 |
|
C 6.936732 -0.866093 1.227649 |
|
C 8.037249 0.135771 0.877827 |
|
C 9.357006 -0.517083 1.304512 |
|
C 10.488538 -0.250511 0.579561 |
|
C 10.506698 -0.012362 -0.918203 |
|
C 11.126219 1.382976 -1.053537 |
|
C 12.608488 1.309956 -0.677935 |
|
C 12.835163 0.567541 0.609054 |
|
C 14.068185 0.466561 1.229052 |
|
C 15.213750 1.178323 0.562031 |
|
C 16.558913 1.122625 1.283584 |
|
C 16.493864 0.808496 2.747662 |
|
C 17.632684 1.001594 3.502943 |
|
C 17.635728 0.736203 4.863358 |
|
C 16.518005 0.212284 5.479834 |
|
C 16.552974 -0.013802 6.963219 |
|
C 15.602619 -1.106445 7.440862 |
|
C 14.330980 -1.210421 6.648253 |
|
C 13.260811 -1.839374 7.205927 |
|
C 12.034916 -1.998636 6.511016 |
|
C 10.908954 -2.482010 7.161129 |
|
C 9.674997 -2.530011 6.513601 |
|
C 8.477761 -2.797556 7.221269 |
|
C 7.266455 -2.662593 6.613054 |
|
C 7.185999 -2.380210 5.232792 |
|
C 8.348463 -2.250916 4.493579 |
|
C 9.611001 -2.234941 5.121193 |
|
C 10.766052 -1.792985 4.427799 |
|
C 10.664311 -1.336624 3.059978 |
|
C 9.450624 -1.435988 2.375665 |
|
C 8.257313 -2.101730 2.998260 |
|
C 11.795389 -0.623958 2.502450 |
|
C 11.714586 -0.004086 1.234337 |
|
C 13.018455 -0.532627 3.199754 |
|
C 14.134143 0.079704 2.583782 |
|
C 15.336271 0.290947 3.348479 |
|
C 15.368690 -0.056560 4.718742 |
|
C 14.245481 -0.729024 5.312239 |
|
C 13.097746 -0.972865 4.556619 |
|
C 11.958921 -1.602732 5.143177 |
|
H 5.022495 -2.618534 5.104611 |
|
H 4.889885 -1.725943 2.788406 |
|
H 7.345553 -0.282837 3.227197 |
|
H 5.925754 -0.491292 1.052762 |
|
H 7.097930 -1.734491 0.583531 |
|
H 7.847538 1.138186 1.248565 |
|
H 8.139291 0.174349 -0.206035 |
|
H 9.500558 -0.021807 -1.334678 |
|
H 11.095088 -0.746293 -1.470338 |
|
H 11.047168 1.774926 -2.071649 |
|
H 10.585037 2.059567 -0.389196 |
|
H 13.115824 0.736425 -1.468231 |
|
H 13.051631 2.306513 -0.674712 |
|
H 14.905654 2.223212 0.446983 |
|
H 15.352531 0.776275 -0.445341 |
|
H 17.195174 0.356323 0.824841 |
|
H 17.071352 2.077408 1.140095 |
|
H 18.523398 1.388347 3.027411 |
|
H 18.528475 0.919563 5.444739 |
|
H 16.319251 0.931823 7.465077 |
|
H 17.574625 -0.279785 7.247305 |
|
H 16.111293 -2.076041 7.381348 |
|
H 15.352484 -0.942426 8.491250 |
|
H 13.328199 -2.229825 8.212295 |
|
H 10.981260 -2.787196 8.195436 |
|
H 8.547759 -3.086121 8.259981 |
|
H 6.351064 -2.775934 7.176359 |
|
H 8.173156 -3.115582 2.575828 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.141948 -4.301539 8.633933 |
|
1 C 6.0000 0 12.011 10.990098 -3.323518 6.316267 |
|
2 C 6.0000 0 12.011 13.334575 -2.294415 5.109231 |
|
3 C 6.0000 0 12.011 13.108523 -1.636679 2.319920 |
|
4 C 6.0000 0 12.011 15.188199 0.256571 1.658852 |
|
5 C 6.0000 0 12.011 17.682180 -0.977146 2.465170 |
|
6 C 6.0000 0 12.011 19.820464 -0.473397 1.095211 |
|
7 C 6.0000 0 12.011 19.854782 -0.023361 -1.735151 |
|
8 C 6.0000 0 12.011 21.025507 2.613447 -1.990897 |
|
9 C 6.0000 0 12.011 23.826589 2.475459 -1.281112 |
|
10 C 6.0000 0 12.011 24.254942 1.072497 1.150945 |
|
11 C 6.0000 0 12.011 26.585017 0.881672 2.322572 |
|
12 C 6.0000 0 12.011 28.749820 2.226707 1.062084 |
|
13 C 6.0000 0 12.011 31.291810 2.121454 2.425623 |
|
14 C 6.0000 0 12.011 31.168886 1.527837 5.192329 |
|
15 C 6.0000 0 12.011 33.320943 1.892739 6.619604 |
|
16 C 6.0000 0 12.011 33.326697 1.391222 9.190415 |
|
17 C 6.0000 0 12.011 31.214506 0.401158 10.355385 |
|
18 C 6.0000 0 12.011 31.280588 -0.026082 13.158576 |
|
19 C 6.0000 0 12.011 29.484677 -2.090878 14.061191 |
|
20 C 6.0000 0 12.011 27.081627 -2.287364 12.563378 |
|
21 C 6.0000 0 12.011 25.059300 -3.475913 13.617228 |
|
22 C 6.0000 0 12.011 22.742696 -3.776875 12.304037 |
|
23 C 6.0000 0 12.011 20.614936 -4.690319 13.532572 |
|
24 C 6.0000 0 12.011 18.283095 -4.781028 12.308922 |
|
25 C 6.0000 0 12.011 16.020647 -5.286614 13.646221 |
|
26 C 6.0000 0 12.011 13.731609 -5.031571 12.496861 |
|
27 C 6.0000 0 12.011 13.579570 -4.497945 9.888545 |
|
28 C 6.0000 0 12.011 15.776309 -4.253614 8.491633 |
|
29 C 6.0000 0 12.011 18.162159 -4.223427 9.677651 |
|
30 C 6.0000 0 12.011 20.344889 -3.388251 8.367327 |
|
31 C 6.0000 0 12.011 20.152627 -2.525853 5.782520 |
|
32 C 6.0000 0 12.011 17.859092 -2.713624 4.489356 |
|
33 C 6.0000 0 12.011 15.604060 -3.971694 5.665891 |
|
34 C 6.0000 0 12.011 22.290056 -1.179111 4.728945 |
|
35 C 6.0000 0 12.011 22.137359 -0.007721 2.332558 |
|
36 C 6.0000 0 12.011 24.601314 -1.006519 6.046658 |
|
37 C 6.0000 0 12.011 26.709659 0.150619 4.882640 |
|
38 C 6.0000 0 12.011 28.981352 0.549810 6.327707 |
|
39 C 6.0000 0 12.011 29.042614 -0.106883 8.917130 |
|
40 C 6.0000 0 12.011 26.920058 -1.377655 10.038677 |
|
41 C 6.0000 0 12.011 24.751153 -1.838449 8.610763 |
|
42 C 6.0000 0 12.011 22.599085 -3.028724 9.719197 |
|
43 H 1.0000 0 1.008 9.491141 -4.948311 9.646316 |
|
44 H 1.0000 0 1.008 9.240544 -3.261559 5.269324 |
|
45 H 1.0000 0 1.008 13.881083 -0.534484 6.098519 |
|
46 H 1.0000 0 1.008 11.198053 -0.928408 1.989431 |
|
47 H 1.0000 0 1.008 13.413144 -3.277713 1.102713 |
|
48 H 1.0000 0 1.008 14.829697 2.150860 2.359447 |
|
49 H 1.0000 0 1.008 15.381031 0.329472 -0.389350 |
|
50 H 1.0000 0 1.008 17.953453 -0.041210 -2.522175 |
|
51 H 1.0000 0 1.008 20.966678 -1.410290 -2.778536 |
|
52 H 1.0000 0 1.008 20.876122 3.354124 -3.914849 |
|
53 H 1.0000 0 1.008 20.002821 3.892017 -0.735473 |
|
54 H 1.0000 0 1.008 24.785316 1.391641 -2.774555 |
|
55 H 1.0000 0 1.008 24.664009 4.358679 -1.275020 |
|
56 H 1.0000 0 1.008 28.167604 4.201261 0.844676 |
|
57 H 1.0000 0 1.008 29.012079 1.466947 -0.841573 |
|
58 H 1.0000 0 1.008 32.494170 0.673354 1.558723 |
|
59 H 1.0000 0 1.008 32.260180 3.925732 2.154468 |
|
60 H 1.0000 0 1.008 35.004150 2.623595 5.720978 |
|
61 H 1.0000 0 1.008 35.013743 1.737723 10.289065 |
|
62 H 1.0000 0 1.008 30.838915 1.760890 14.106951 |
|
63 H 1.0000 0 1.008 33.211227 -0.528717 13.695422 |
|
64 H 1.0000 0 1.008 30.445931 -3.923149 13.948727 |
|
65 H 1.0000 0 1.008 29.011991 -1.780928 16.046136 |
|
66 H 1.0000 0 1.008 25.186646 -4.213758 15.518988 |
|
67 H 1.0000 0 1.008 20.751575 -5.267038 15.487130 |
|
68 H 1.0000 0 1.008 16.152925 -5.831923 15.609102 |
|
69 H 1.0000 0 1.008 12.001771 -5.245756 13.561354 |
|
70 H 1.0000 0 1.008 15.445027 -5.887597 4.867610 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
|
|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
|
|
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for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
|
|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:45.693 |
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|
|
------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.42967436611806 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
|
s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4351480 -0.108435E+03 0.127E-01 1.36 0.0 T |
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2 -108.4351509 -0.285652E-05 0.757E-02 1.35 1.0 T |
|
3 -108.4349942 0.156705E-03 0.408E-02 1.36 1.0 T |
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4 -108.4351614 -0.167217E-03 0.545E-03 1.35 2.2 T |
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5 -108.4351633 -0.188116E-05 0.160E-03 1.35 7.4 T |
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6 -108.4351634 -0.106713E-06 0.777E-04 1.35 15.3 T |
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7 -108.4351634 -0.322920E-08 0.463E-04 1.35 25.6 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6509292 -17.7127 |
|
... ... ... ... |
|
94 2.0000 -0.3840390 -10.4502 |
|
95 2.0000 -0.3806240 -10.3573 |
|
96 2.0000 -0.3761420 -10.2353 |
|
97 2.0000 -0.3660140 -9.9597 |
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98 2.0000 -0.3641573 -9.9092 |
|
99 2.0000 -0.3526309 -9.5956 |
|
100 2.0000 -0.3305617 -8.9950 (HOMO) |
|
101 -0.2807781 -7.6404 (LUMO) |
|
102 -0.2444739 -6.6525 |
|
103 -0.2415790 -6.5737 |
|
104 -0.2302272 -6.2648 |
|
105 -0.2231281 -6.0716 |
|
... ... ... |
|
200 0.7496436 20.3988 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0497835 Eh 1.3547 eV |
|
Fermi-level -0.3056699 Eh -8.3177 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.144 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.438%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.100%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.251%) |
|
integral evaluation ... 0 min, 0.021 sec ( 14.886%) |
|
iterations ... 0 min, 0.047 sec ( 32.390%) |
|
molecular gradient ... 0 min, 0.072 sec ( 50.359%) |
|
printout ... 0 min, 0.001 sec ( 0.566%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.515096469700 Eh :: |
|
:: gradient norm 0.109622564213 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.354678757120 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.435163402333 Eh :: |
|
:: -> isotropic ES 0.005812234388 Eh :: |
|
:: -> anisotropic ES 0.012350201473 Eh :: |
|
:: -> anisotropic XC 0.047551113276 Eh :: |
|
:: -> dispersion -0.113473426541 Eh :: |
|
:: repulsion energy 1.920138631858 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.515096469700 Eh | |
|
| GRADIENT NORM 0.109622564213 Eh/α | |
|
| HOMO-LUMO GAP 1.354678757120 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:45.866 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.144 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.143 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.515096469700 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.515096470 Eh |
|
Current gradient norm .... 0.109622564 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.017367814 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.420072981 -0.020704940 0.000335600 0.006995667 0.009375981 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.856615800 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0574432017 RMS(Int)= 0.2738023004 |
|
Iter 1: RMS(Cart)= 0.0012086530 RMS(Int)= 0.0004086710 |
|
Iter 2: RMS(Cart)= 0.0000525347 RMS(Int)= 0.0000163999 |
|
Iter 3: RMS(Cart)= 0.0000029347 RMS(Int)= 0.0000010334 |
|
Iter 4: RMS(Cart)= 0.0000001573 RMS(Int)= 0.0000000592 |
|
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000034 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0067464695 0.0000050000 NO |
|
RMS gradient 0.0032676150 0.0001000000 NO |
|
MAX gradient 0.0251573636 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0913704985 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0075 Max(Angles) 0.88 |
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Max(Dihed) 5.24 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3336 0.003213 0.0007 1.3343 |
|
2. B(C 2,C 1) 1.4979 0.002125 0.0002 1.4981 |
|
3. B(C 3,C 2) 1.5212 0.000518 -0.0006 1.5207 |
|
4. B(C 4,C 3) 1.5288 0.005859 0.0003 1.5291 |
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5. B(C 5,C 4) 1.5330 0.002110 0.0014 1.5343 |
|
6. B(C 6,C 5) 1.3700 -0.025157 -0.0075 1.3625 |
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7. B(C 7,C 6) 1.5167 0.001650 0.0020 1.5187 |
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8. B(C 8,C 7) 1.5327 0.002763 0.0006 1.5333 |
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9. B(C 9,C 8) 1.5309 0.003771 -0.0017 1.5291 |
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10. B(C 10,C 9) 1.5030 0.000144 0.0008 1.5037 |
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11. B(C 11,C 10) 1.3838 0.005323 -0.0040 1.3798 |
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12. B(C 12,C 11) 1.5046 -0.000228 -0.0005 1.5042 |
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13. B(C 13,C 12) 1.5275 -0.000169 0.0003 1.5277 |
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14. B(C 14,C 13) 1.4988 -0.000122 0.0002 1.4990 |
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15. B(C 15,C 14) 1.3801 0.001560 -0.0007 1.3794 |
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16. B(C 16,C 15) 1.3861 -0.001890 0.0011 1.3871 |
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17. B(C 17,C 16) 1.3798 0.002164 -0.0008 1.3790 |
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18. B(C 18,C 17) 1.5009 -0.000148 -0.0001 1.5008 |
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19. B(C 19,C 18) 1.5249 -0.000388 -0.0002 1.5246 |
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20. B(C 20,C 19) 1.5020 0.000392 -0.0001 1.5019 |
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21. B(C 21,C 20) 1.3608 0.001041 -0.0006 1.3603 |
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22. B(C 22,C 21) 1.4181 0.000248 0.0013 1.4194 |
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23. B(C 23,C 22) 1.3871 0.001874 -0.0002 1.3869 |
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24. B(C 24,C 23) 1.3944 0.000271 0.0007 1.3951 |
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25. B(C 25,C 24) 1.4162 0.001844 0.0006 1.4168 |
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26. B(C 26,C 25) 1.3621 0.002207 0.0001 1.3623 |
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27. B(C 27,C 26) 1.4111 0.000369 0.0010 1.4121 |
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28. B(C 27,C 0) 1.4545 0.000236 0.0005 1.4550 |
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29. B(C 28,C 27) 1.3836 -0.002196 -0.0021 1.3815 |
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30. B(C 29,C 28) 1.4100 0.001696 0.0017 1.4118 |
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31. B(C 29,C 24) 1.4248 -0.000839 -0.0005 1.4243 |
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32. B(C 30,C 29) 1.4178 -0.000505 -0.0016 1.4163 |
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33. B(C 31,C 30) 1.4455 0.002486 0.0053 1.4508 |
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34. B(C 32,C 31) 1.3969 -0.012600 -0.0020 1.3948 |
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35. B(C 32,C 5) 1.4144 -0.000088 0.0052 1.4196 |
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36. B(C 33,C 32) 1.5016 -0.006931 -0.0026 1.4990 |
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37. B(C 33,C 28) 1.5055 -0.002151 -0.0013 1.5042 |
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38. B(C 33,C 2) 1.5221 -0.002673 0.0003 1.5225 |
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39. B(C 34,C 31) 1.4485 0.017894 -0.0024 1.4460 |
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40. B(C 35,C 34) 1.4138 -0.005643 -0.0022 1.4116 |
|
41. B(C 35,C 10) 1.4048 -0.008734 0.0015 1.4063 |
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42. B(C 35,C 6) 1.4116 -0.000734 0.0050 1.4166 |
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43. B(C 36,C 34) 1.4108 -0.004357 0.0028 1.4137 |
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44. B(C 37,C 36) 1.4139 0.003657 -0.0026 1.4113 |
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45. B(C 37,C 11) 1.4104 -0.004845 0.0023 1.4127 |
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46. B(C 38,C 37) 1.4403 0.002774 -0.0018 1.4385 |
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47. B(C 38,C 14) 1.4032 -0.001348 0.0007 1.4039 |
|
48. B(C 39,C 38) 1.4140 -0.001637 0.0002 1.4142 |
|
49. B(C 39,C 17) 1.4044 -0.001185 0.0009 1.4053 |
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50. B(C 40,C 39) 1.4374 0.004380 -0.0012 1.4362 |
|
51. B(C 40,C 20) 1.4227 -0.000001 0.0019 1.4245 |
|
52. B(C 41,C 40) 1.3956 -0.001952 -0.0007 1.3949 |
|
53. B(C 41,C 36) 1.4287 0.002602 -0.0008 1.4279 |
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54. B(C 42,C 41) 1.4275 0.004805 0.0009 1.4284 |
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55. B(C 42,C 30) 1.4039 -0.000523 -0.0017 1.4022 |
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56. B(C 42,C 22) 1.4260 0.000256 0.0002 1.4262 |
|
57. B(H 43,C 0) 1.0804 0.000175 -0.0001 1.0803 |
|
58. B(H 44,C 1) 1.0794 0.000010 0.0001 1.0795 |
|
59. B(H 45,C 2) 1.1068 0.000687 -0.0002 1.1066 |
|
60. B(H 46,C 3) 1.0923 -0.000438 0.0001 1.0924 |
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61. B(H 47,C 3) 1.0932 0.000466 -0.0002 1.0930 |
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62. B(H 48,C 4) 1.0855 0.001056 -0.0004 1.0851 |
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63. B(H 49,C 4) 1.0893 -0.001043 -0.0004 1.0890 |
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64. B(H 50,C 7) 1.0890 0.000155 -0.0004 1.0885 |
|
65. B(H 51,C 7) 1.0907 0.001054 -0.0002 1.0905 |
|
66. B(H 52,C 8) 1.0938 0.000121 0.0001 1.0939 |
|
67. B(H 53,C 8) 1.0918 0.000184 -0.0003 1.0915 |
|
68. B(H 54,C 9) 1.1004 0.000649 0.0001 1.1005 |
|
69. B(H 55,C 9) 1.0906 -0.000174 0.0003 1.0909 |
|
70. B(H 56,C 12) 1.0954 0.000062 -0.0001 1.0953 |
|
71. B(H 57,C 12) 1.0935 -0.000100 0.0004 1.0939 |
|
72. B(H 58,C 13) 1.0966 0.000188 -0.0003 1.0963 |
|
73. B(H 59,C 13) 1.0931 -0.000011 0.0002 1.0932 |
|
74. B(H 60,C 15) 1.0812 0.000129 0.0001 1.0813 |
|
75. B(H 61,C 16) 1.0810 0.000074 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0958 0.000108 0.0000 1.0958 |
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77. B(H 63,C 18) 1.0933 0.000067 -0.0001 1.0932 |
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78. B(H 64,C 19) 1.0965 0.000201 0.0000 1.0966 |
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79. B(H 65,C 19) 1.0921 -0.000132 -0.0000 1.0921 |
|
80. B(H 66,C 21) 1.0816 0.000031 0.0001 1.0816 |
|
81. B(H 67,C 23) 1.0808 -0.000057 0.0001 1.0809 |
|
82. B(H 68,C 25) 1.0803 -0.000113 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0808 0.000069 -0.0001 1.0807 |
|
84. B(H 70,C 33) 1.1016 -0.000194 0.0001 1.1016 |
|
85. A(C 1,C 0,C 27) 120.06 -0.001450 -0.07 119.99 |
|
86. A(C 27,C 0,H 43) 117.91 0.000789 0.00 117.91 |
|
87. A(C 1,C 0,H 43) 122.02 0.000645 0.07 122.09 |
|
88. A(C 0,C 1,C 2) 118.90 0.000393 0.03 118.93 |
|
89. A(C 0,C 1,H 44) 122.38 -0.000171 -0.03 122.34 |
|
90. A(C 2,C 1,H 44) 118.72 -0.000216 -0.02 118.70 |
|
91. A(C 33,C 2,H 45) 101.13 0.000157 0.19 101.31 |
|
92. A(C 3,C 2,C 33) 112.53 0.001228 -0.53 112.01 |
|
93. A(C 1,C 2,H 45) 108.70 0.001324 -0.13 108.57 |
|
94. A(C 1,C 2,C 33) 111.04 -0.002442 0.31 111.34 |
|
95. A(C 1,C 2,C 3) 115.58 0.002876 0.08 115.66 |
|
96. A(C 3,C 2,H 45) 106.68 -0.003557 0.10 106.78 |
|
97. A(C 2,C 3,C 4) 108.38 0.002697 0.09 108.48 |
|
98. A(C 4,C 3,H 46) 113.88 -0.001614 -0.22 113.65 |
|
99. A(C 2,C 3,H 47) 112.23 0.000011 -0.06 112.17 |
|
100. A(C 4,C 3,H 47) 106.24 -0.000293 0.08 106.31 |
|
101. A(C 2,C 3,H 46) 107.86 -0.001443 0.14 107.99 |
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102. A(H 46,C 3,H 47) 108.34 0.000646 -0.02 108.32 |
|
103. A(C 3,C 4,H 48) 113.65 0.001499 -0.06 113.59 |
|
104. A(C 3,C 4,H 49) 108.56 0.002729 -0.67 107.89 |
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105. A(C 5,C 4,H 48) 116.66 0.010095 -0.49 116.17 |
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106. A(C 3,C 4,C 5) 106.08 -0.008766 0.74 106.82 |
|
107. A(H 48,C 4,H 49) 108.87 0.000232 -0.14 108.74 |
|
108. A(C 5,C 4,H 49) 102.20 -0.006795 0.49 102.69 |
|
109. A(C 4,C 5,C 6) 118.74 -0.009240 0.05 118.80 |
|
110. A(C 4,C 5,C 32) 122.99 -0.001146 -0.88 122.11 |
|
111. A(C 6,C 5,C 32) 118.20 0.010339 0.57 118.76 |
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112. A(C 7,C 6,C 35) 114.85 -0.001707 -0.69 114.16 |
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113. A(C 5,C 6,C 35) 120.39 0.008762 -0.11 120.28 |
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114. A(C 5,C 6,C 7) 124.26 -0.007435 0.36 124.63 |
|
115. A(C 6,C 7,H 51) 113.62 0.007739 -0.64 112.98 |
|
116. A(C 8,C 7,H 50) 110.34 0.001471 0.09 110.43 |
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117. A(C 6,C 7,H 50) 111.42 -0.000500 0.40 111.82 |
|
118. A(C 6,C 7,C 8) 103.59 -0.008690 0.42 104.01 |
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119. A(H 50,C 7,H 51) 107.40 -0.001886 -0.05 107.34 |
|
120. A(C 8,C 7,H 51) 110.48 0.001850 -0.23 110.25 |
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121. A(C 7,C 8,C 9) 109.04 0.003691 -0.55 108.50 |
|
122. A(C 9,C 8,H 52) 108.39 -0.001336 0.17 108.55 |
|
123. A(C 7,C 8,H 52) 112.28 -0.002322 0.24 112.52 |
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124. A(C 9,C 8,H 53) 111.11 -0.000561 0.10 111.21 |
|
125. A(H 52,C 8,H 53) 107.97 0.000594 0.01 107.98 |
|
126. A(C 7,C 8,H 53) 108.06 -0.000130 0.04 108.11 |
|
127. A(C 8,C 9,H 55) 110.52 0.001863 0.11 110.63 |
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128. A(C 10,C 9,H 55) 112.80 0.001196 -0.07 112.73 |
|
129. A(C 8,C 9,C 10) 112.31 -0.001924 -0.25 112.06 |
|
130. A(C 10,C 9,H 54) 106.74 0.000719 0.15 106.89 |
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131. A(C 8,C 9,H 54) 107.16 -0.002003 0.14 107.30 |
|
132. A(H 54,C 9,H 55) 106.92 0.000006 -0.08 106.84 |
|
133. A(C 11,C 10,C 35) 118.79 -0.003861 0.13 118.92 |
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134. A(C 9,C 10,C 35) 117.51 -0.005563 0.14 117.64 |
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135. A(C 9,C 10,C 11) 123.65 0.009327 -0.40 123.24 |
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136. A(C 10,C 11,C 37) 119.47 -0.001707 -0.08 119.39 |
|
137. A(C 12,C 11,C 37) 121.33 0.000773 0.11 121.44 |
|
138. A(C 10,C 11,C 12) 116.44 -0.000454 0.05 116.49 |
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139. A(H 56,C 12,H 57) 106.84 0.000410 -0.12 106.72 |
|
140. A(C 13,C 12,H 57) 108.06 -0.000959 0.13 108.18 |
|
141. A(C 11,C 12,C 13) 116.35 -0.000230 0.15 116.49 |
|
142. A(C 11,C 12,H 57) 109.34 0.001233 -0.21 109.12 |
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143. A(C 13,C 12,H 56) 109.40 0.000484 -0.05 109.35 |
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144. A(C 11,C 12,H 56) 106.48 -0.000858 0.09 106.57 |
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145. A(C 12,C 13,C 14) 115.52 -0.000018 0.03 115.55 |
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146. A(H 58,C 13,H 59) 106.47 0.000062 -0.04 106.43 |
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147. A(C 12,C 13,H 59) 108.60 -0.000448 0.02 108.62 |
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148. A(C 14,C 13,H 59) 109.37 0.000561 -0.19 109.18 |
|
149. A(C 14,C 13,H 58) 106.70 -0.000266 0.13 106.83 |
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150. A(C 12,C 13,H 58) 109.81 0.000129 0.05 109.86 |
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151. A(C 13,C 14,C 15) 118.00 -0.000133 -0.05 117.94 |
|
152. A(C 15,C 14,C 38) 119.87 0.000226 -0.00 119.87 |
|
153. A(C 13,C 14,C 38) 122.10 -0.000076 0.07 122.17 |
|
154. A(C 14,C 15,C 16) 120.81 -0.000612 0.04 120.85 |
|
155. A(C 16,C 15,H 60) 119.89 0.000568 -0.05 119.84 |
|
156. A(C 14,C 15,H 60) 119.28 0.000038 0.01 119.29 |
|
157. A(C 15,C 16,H 61) 119.81 0.000358 -0.04 119.77 |
|
158. A(C 17,C 16,H 61) 119.54 -0.000097 0.07 119.62 |
|
159. A(C 15,C 16,C 17) 120.63 -0.000264 -0.02 120.60 |
|
160. A(C 18,C 17,C 39) 121.72 0.001045 -0.20 121.52 |
|
161. A(C 16,C 17,C 39) 119.57 0.000240 0.00 119.57 |
|
162. A(C 16,C 17,C 18) 118.68 -0.001283 0.19 118.87 |
|
163. A(C 19,C 18,H 62) 110.00 0.000263 -0.05 109.95 |
|
164. A(C 19,C 18,H 63) 109.07 -0.000090 0.05 109.12 |
|
165. A(H 62,C 18,H 63) 106.87 -0.000062 0.07 106.95 |
|
166. A(C 17,C 18,H 63) 108.38 -0.000190 0.11 108.49 |
|
167. A(C 17,C 18,H 62) 108.52 0.000236 0.05 108.57 |
|
168. A(C 17,C 18,C 19) 113.77 -0.000159 -0.22 113.55 |
|
169. A(C 20,C 19,H 65) 108.91 0.000218 0.06 108.96 |
|
170. A(C 20,C 19,H 64) 107.63 -0.000290 0.06 107.69 |
|
171. A(C 18,C 19,C 20) 114.33 0.000265 -0.17 114.16 |
|
172. A(C 18,C 19,H 64) 109.12 -0.000186 -0.01 109.11 |
|
173. A(H 64,C 19,H 65) 106.93 0.000052 0.08 107.01 |
|
174. A(C 18,C 19,H 65) 109.66 -0.000074 0.01 109.66 |
|
175. A(C 19,C 20,C 21) 118.79 -0.001431 0.23 119.01 |
|
176. A(C 21,C 20,C 40) 119.60 0.000352 -0.02 119.58 |
|
177. A(C 19,C 20,C 40) 121.53 0.001075 -0.20 121.33 |
|
178. A(C 20,C 21,C 22) 122.07 -0.000171 -0.01 122.05 |
|
179. A(C 22,C 21,H 66) 117.99 0.000318 -0.05 117.94 |
|
180. A(C 20,C 21,H 66) 119.95 -0.000149 0.05 120.00 |
|
181. A(C 21,C 22,C 23) 120.74 -0.000844 0.09 120.83 |
|
182. A(C 23,C 22,C 42) 120.20 0.000771 -0.08 120.12 |
|
183. A(C 21,C 22,C 42) 119.01 0.000054 -0.01 119.00 |
|
184. A(C 22,C 23,C 24) 120.84 -0.000414 0.05 120.89 |
|
185. A(C 24,C 23,H 67) 119.60 0.000341 0.01 119.61 |
|
186. A(C 22,C 23,H 67) 119.51 0.000041 0.06 119.57 |
|
187. A(C 23,C 24,C 29) 119.11 -0.001018 -0.09 119.01 |
|
188. A(C 23,C 24,C 25) 121.50 0.001256 0.15 121.65 |
|
189. A(C 25,C 24,C 29) 119.31 -0.000289 -0.03 119.27 |
|
190. A(C 24,C 25,C 26) 120.66 -0.000289 0.03 120.69 |
|
191. A(C 26,C 25,H 68) 120.89 0.000089 -0.00 120.89 |
|
192. A(C 24,C 25,H 68) 118.43 0.000178 -0.03 118.40 |
|
193. A(C 25,C 26,C 27) 120.48 -0.000309 0.00 120.48 |
|
194. A(C 27,C 26,H 69) 118.85 0.000271 -0.08 118.77 |
|
195. A(C 25,C 26,H 69) 120.67 0.000040 0.08 120.75 |
|
196. A(C 26,C 27,C 28) 119.56 -0.000211 -0.00 119.56 |
|
197. A(C 0,C 27,C 28) 119.64 -0.001672 0.11 119.75 |
|
198. A(C 0,C 27,C 26) 120.75 0.001906 -0.14 120.61 |
|
199. A(C 29,C 28,C 33) 119.68 -0.003623 -0.38 119.31 |
|
200. A(C 27,C 28,C 33) 119.28 0.002405 0.32 119.60 |
|
201. A(C 27,C 28,C 29) 121.03 0.001182 0.07 121.11 |
|
202. A(C 28,C 29,C 30) 121.02 -0.001058 -0.03 120.99 |
|
203. A(C 24,C 29,C 30) 120.39 0.001260 0.05 120.44 |
|
204. A(C 24,C 29,C 28) 118.22 -0.000419 0.00 118.22 |
|
205. A(C 31,C 30,C 42) 119.95 -0.001598 0.07 120.02 |
|
206. A(C 29,C 30,C 42) 119.03 0.000550 0.05 119.08 |
|
207. A(C 29,C 30,C 31) 120.25 0.000963 -0.12 120.13 |
|
208. A(C 32,C 31,C 34) 121.66 0.003184 0.08 121.74 |
|
209. A(C 30,C 31,C 34) 117.68 -0.000379 -0.12 117.56 |
|
210. A(C 30,C 31,C 32) 120.15 -0.002924 0.07 120.22 |
|
211. A(C 31,C 32,C 33) 121.26 0.004853 -0.42 120.84 |
|
212. A(C 5,C 32,C 33) 123.33 0.008898 0.64 123.97 |
|
213. A(C 5,C 32,C 31) 112.48 -0.015343 0.24 112.71 |
|
214. A(C 28,C 33,C 32) 114.06 0.001884 0.24 114.29 |
|
215. A(C 2,C 33,C 32) 106.75 -0.005095 -0.05 106.70 |
|
216. A(C 2,C 33,C 28) 107.32 -0.000689 0.13 107.46 |
|
217. A(C 32,C 33,H 70) 108.05 -0.000908 -0.18 107.87 |
|
218. A(C 28,C 33,H 70) 107.12 0.000741 -0.12 107.00 |
|
219. A(C 2,C 33,H 70) 113.72 0.004323 0.00 113.72 |
|
220. A(C 35,C 34,C 36) 117.68 -0.003139 0.11 117.79 |
|
221. A(C 31,C 34,C 36) 121.24 -0.001405 0.02 121.26 |
|
222. A(C 31,C 34,C 35) 121.09 0.004554 -0.14 120.94 |
|
223. A(C 10,C 35,C 34) 122.14 0.007651 -0.23 121.92 |
|
224. A(C 6,C 35,C 34) 112.90 -0.016706 0.57 113.47 |
|
225. A(C 6,C 35,C 10) 123.88 0.008602 -0.09 123.79 |
|
226. A(C 37,C 36,C 41) 120.23 0.000242 -0.07 120.16 |
|
227. A(C 34,C 36,C 41) 119.84 0.000046 0.09 119.93 |
|
228. A(C 34,C 36,C 37) 119.79 -0.000441 -0.00 119.79 |
|
229. A(C 36,C 37,C 38) 119.39 -0.000495 0.16 119.55 |
|
230. A(C 11,C 37,C 38) 120.58 0.000059 -0.11 120.48 |
|
231. A(C 11,C 37,C 36) 120.02 0.000428 -0.04 119.98 |
|
232. A(C 37,C 38,C 39) 119.84 -0.000259 -0.06 119.78 |
|
233. A(C 14,C 38,C 39) 119.12 0.000635 -0.02 119.10 |
|
234. A(C 14,C 38,C 37) 121.02 -0.000388 0.10 121.11 |
|
235. A(C 38,C 39,C 40) 119.81 0.000345 -0.06 119.75 |
|
236. A(C 17,C 39,C 40) 120.35 -0.000132 0.07 120.42 |
|
237. A(C 17,C 39,C 38) 119.79 -0.000227 0.01 119.80 |
|
238. A(C 39,C 40,C 41) 120.05 0.001030 0.04 120.10 |
|
239. A(C 20,C 40,C 41) 119.92 0.000686 0.01 119.92 |
|
240. A(C 20,C 40,C 39) 119.94 -0.001724 -0.04 119.90 |
|
241. A(C 40,C 41,C 42) 120.71 -0.000628 0.01 120.72 |
|
242. A(C 36,C 41,C 42) 118.81 0.001420 -0.01 118.80 |
|
243. A(C 36,C 41,C 40) 120.40 -0.000844 0.00 120.40 |
|
244. A(C 30,C 42,C 41) 121.89 0.001691 -0.01 121.88 |
|
245. A(C 22,C 42,C 41) 118.30 -0.000393 -0.02 118.28 |
|
246. A(C 22,C 42,C 30) 119.76 -0.001315 0.03 119.79 |
|
247. D(C 2,C 1,C 0,C 27) -3.73 0.000116 -0.54 -4.27 |
|
248. D(H 44,C 1,C 0,C 27) 175.69 0.000882 -0.21 175.48 |
|
249. D(H 44,C 1,C 0,H 43) -5.01 -0.000677 0.21 -4.80 |
|
250. D(C 2,C 1,C 0,H 43) 175.57 -0.001444 -0.13 175.44 |
|
251. D(C 3,C 2,C 1,H 44) -9.63 0.003367 -0.82 -10.45 |
|
252. D(C 33,C 2,C 1,C 0) 40.07 0.002072 -0.10 39.96 |
|
253. D(C 33,C 2,C 1,H 44) -139.38 0.001334 -0.43 -139.80 |
|
254. D(H 45,C 2,C 1,H 44) 110.23 0.001669 -0.73 109.50 |
|
255. D(H 45,C 2,C 1,C 0) -70.33 0.002407 -0.41 -70.73 |
|
256. D(C 3,C 2,C 1,C 0) 169.81 0.004105 -0.50 169.31 |
|
257. D(H 46,C 3,C 2,C 33) 163.70 -0.003672 -0.20 163.50 |
|
258. D(C 4,C 3,C 2,C 33) -72.58 -0.004880 -0.34 -72.92 |
|
259. D(C 4,C 3,C 2,C 1) 158.41 -0.005179 -0.35 158.05 |
|
260. D(H 47,C 3,C 2,C 33) 44.43 -0.003539 -0.22 44.21 |
|
261. D(H 46,C 3,C 2,C 1) 34.68 -0.003970 -0.22 34.46 |
|
262. D(H 47,C 3,C 2,H 45) 154.45 -0.004736 -0.20 154.25 |
|
263. D(C 4,C 3,C 2,H 45) 37.44 -0.006077 -0.32 37.12 |
|
264. D(H 47,C 3,C 2,C 1) -84.58 -0.003838 -0.23 -84.82 |
|
265. D(H 46,C 3,C 2,H 45) -86.28 -0.004868 -0.19 -86.47 |
|
266. D(H 48,C 4,C 3,C 2) -74.46 -0.003381 -0.49 -74.95 |
|
267. D(C 5,C 4,C 3,C 2) 55.04 0.003944 -0.57 54.47 |
|
268. D(H 48,C 4,C 3,H 47) 164.74 -0.004679 -0.50 164.24 |
|
269. D(H 49,C 4,C 3,C 2) 164.23 -0.006621 0.12 164.35 |
|
270. D(H 49,C 4,C 3,H 46) -75.74 -0.007585 0.22 -75.52 |
|
271. D(H 49,C 4,C 3,H 47) 43.43 -0.007919 0.10 43.54 |
|
272. D(C 5,C 4,C 3,H 46) 175.07 0.002980 -0.47 174.60 |
|
273. D(C 5,C 4,C 3,H 47) -65.76 0.002646 -0.58 -66.35 |
|
274. D(H 48,C 4,C 3,H 46) 45.57 -0.004345 -0.39 45.18 |
|
275. D(C 6,C 5,C 4,H 48) -84.85 -0.000775 -0.09 -84.93 |
|
276. D(C 6,C 5,C 4,H 49) 33.77 0.000074 -0.22 33.55 |
|
277. D(C 6,C 5,C 4,C 3) 147.42 -0.002877 -0.32 147.10 |
|
278. D(C 32,C 5,C 4,H 48) 98.33 -0.000087 2.44 100.77 |
|
279. D(C 32,C 5,C 4,H 49) -143.06 0.000763 2.31 -140.75 |
|
280. D(C 32,C 5,C 4,C 3) -29.40 -0.002188 2.21 -27.19 |
|
281. D(C 35,C 6,C 5,C 4) 137.68 -0.015099 4.45 142.13 |
|
282. D(C 35,C 6,C 5,C 32) -45.34 -0.016087 2.00 -43.34 |
|
283. D(C 7,C 6,C 5,C 4) -33.80 -0.011786 5.24 -28.56 |
|
284. D(C 7,C 6,C 5,C 32) 143.18 -0.012773 2.79 145.97 |
|
285. D(H 51,C 7,C 6,C 35) 69.98 -0.000398 -0.32 69.66 |
|
286. D(H 50,C 7,C 6,C 5) 3.36 0.000080 -1.29 2.07 |
|
287. D(C 8,C 7,C 6,C 35) -49.93 -0.001156 0.04 -49.89 |
|
288. D(C 8,C 7,C 6,C 5) 121.98 -0.003459 -0.70 121.28 |
|
289. D(H 51,C 7,C 6,C 5) -118.12 -0.002701 -1.06 -119.18 |
|
290. D(H 50,C 7,C 6,C 35) -168.55 0.002384 -0.55 -169.10 |
|
291. D(H 53,C 8,C 7,H 51) -172.96 -0.003188 1.79 -171.17 |
|
292. D(H 53,C 8,C 7,H 50) 68.43 -0.002935 1.95 70.38 |
|
293. D(H 52,C 8,C 7,H 51) 68.07 -0.002445 1.61 69.68 |
|
294. D(H 52,C 8,C 7,C 6) -169.90 0.002558 0.98 -168.93 |
|
295. D(H 52,C 8,C 7,H 50) -50.54 -0.002193 1.77 -48.77 |
|
296. D(C 9,C 8,C 7,H 51) -52.07 -0.001779 1.62 -50.45 |
|
297. D(H 53,C 8,C 7,C 6) -50.93 0.001815 1.16 -49.78 |
|
298. D(C 9,C 8,C 7,H 50) -170.68 -0.001526 1.78 -168.90 |
|
299. D(C 9,C 8,C 7,C 6) 69.96 0.003224 0.98 70.94 |
|
300. D(H 55,C 9,C 8,H 53) -55.65 -0.001875 -1.08 -56.73 |
|
301. D(H 55,C 9,C 8,C 7) -174.66 -0.003709 -0.85 -175.51 |
|
302. D(H 55,C 9,C 8,H 52) 62.83 -0.002306 -0.90 61.92 |
|
303. D(H 54,C 9,C 8,H 52) -53.33 -0.002158 -0.93 -54.26 |
|
304. D(H 54,C 9,C 8,H 53) -171.81 -0.001726 -1.11 -172.92 |
|
305. D(C 10,C 9,C 8,H 53) 71.28 -0.000297 -1.25 70.03 |
|
306. D(H 54,C 9,C 8,C 7) 69.18 -0.003561 -0.88 68.30 |
|
307. D(C 10,C 9,C 8,H 52) -170.24 -0.000728 -1.08 -171.31 |
|
308. D(C 10,C 9,C 8,C 7) -47.73 -0.002131 -1.02 -48.75 |
|
309. D(C 11,C 10,C 9,C 8) -173.91 -0.002156 0.84 -173.07 |
|
310. D(C 11,C 10,C 9,H 54) 68.93 0.000885 0.69 69.61 |
|
311. D(C 35,C 10,C 9,H 55) 129.10 -0.002801 0.72 129.82 |
|
312. D(C 35,C 10,C 9,C 8) 3.39 -0.004722 0.82 4.21 |
|
313. D(C 11,C 10,C 9,H 55) -48.21 -0.000235 0.75 -47.46 |
|
314. D(C 35,C 10,C 9,H 54) -113.77 -0.001682 0.66 -113.11 |
|
315. D(C 37,C 11,C 10,C 35) -14.45 -0.002300 -0.11 -14.55 |
|
316. D(C 37,C 11,C 10,C 9) 162.82 -0.004934 -0.19 162.63 |
|
317. D(C 12,C 11,C 10,C 35) -175.90 0.002059 -0.98 -176.88 |
|
318. D(C 12,C 11,C 10,C 9) 1.37 -0.000575 -1.06 0.30 |
|
319. D(H 57,C 12,C 11,C 37) 138.74 0.000521 -0.90 137.84 |
|
320. D(H 57,C 12,C 11,C 10) -60.17 -0.004423 0.00 -60.17 |
|
321. D(H 56,C 12,C 11,C 37) -106.17 0.001154 -1.10 -107.27 |
|
322. D(H 56,C 12,C 11,C 10) 54.91 -0.003790 -0.19 54.72 |
|
323. D(C 13,C 12,C 11,C 37) 16.03 0.000968 -1.00 15.03 |
|
324. D(C 13,C 12,C 11,C 10) 177.12 -0.003976 -0.10 177.02 |
|
325. D(H 59,C 13,C 12,H 56) -23.30 -0.000760 1.53 -21.77 |
|
326. D(H 58,C 13,C 12,H 57) -23.39 -0.000434 1.45 -21.94 |
|
327. D(H 58,C 13,C 12,H 56) -139.35 -0.000652 1.54 -137.81 |
|
328. D(H 58,C 13,C 12,C 11) 99.99 0.000262 1.37 101.36 |
|
329. D(H 59,C 13,C 12,C 11) -143.96 0.000154 1.36 -142.60 |
|
330. D(C 14,C 13,C 12,H 57) -144.08 -0.000171 1.22 -142.85 |
|
331. D(C 14,C 13,C 12,H 56) 99.96 -0.000389 1.32 101.28 |
|
332. D(H 59,C 13,C 12,H 57) 92.66 -0.000542 1.44 94.10 |
|
333. D(C 14,C 13,C 12,C 11) -20.70 0.000525 1.14 -19.56 |
|
334. D(C 38,C 14,C 13,H 58) -107.75 -0.001545 -1.02 -108.77 |
|
335. D(C 38,C 14,C 13,H 59) 137.47 -0.001754 -0.95 136.52 |
|
336. D(C 15,C 14,C 13,H 58) 70.16 -0.001001 -0.68 69.48 |
|
337. D(C 15,C 14,C 13,H 59) -44.62 -0.001210 -0.61 -45.23 |
|
338. D(C 38,C 14,C 13,C 12) 14.61 -0.001593 -0.84 13.77 |
|
339. D(C 15,C 14,C 13,C 12) -167.47 -0.001049 -0.50 -167.98 |
|
340. D(H 60,C 15,C 14,C 38) 179.18 0.000102 -0.06 179.12 |
|
341. D(H 60,C 15,C 14,C 13) 1.22 -0.000424 -0.38 0.83 |
|
342. D(C 16,C 15,C 14,C 38) -2.37 -0.000165 -0.15 -2.52 |
|
343. D(C 16,C 15,C 14,C 13) 179.67 -0.000691 -0.48 179.19 |
|
344. D(H 61,C 16,C 15,C 14) -178.28 -0.000107 0.13 -178.15 |
|
345. D(C 17,C 16,C 15,H 60) -178.43 -0.000244 -0.17 -178.60 |
|
346. D(C 17,C 16,C 15,C 14) 3.12 0.000033 -0.07 3.05 |
|
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000384 0.03 0.20 |
|
348. D(C 39,C 17,C 16,H 61) -178.46 0.000167 0.03 -178.42 |
|
349. D(C 39,C 17,C 16,C 15) 0.15 0.000034 0.23 0.38 |
|
350. D(C 18,C 17,C 16,H 61) 3.48 0.000069 0.16 3.64 |
|
351. D(C 18,C 17,C 16,C 15) -177.91 -0.000064 0.36 -177.55 |
|
352. D(H 63,C 18,C 17,C 39) 149.18 -0.000634 1.12 150.30 |
|
353. D(H 62,C 18,C 17,C 39) -95.11 -0.000683 1.28 -93.82 |
|
354. D(H 62,C 18,C 17,C 16) 82.91 -0.000600 1.16 84.07 |
|
355. D(H 63,C 18,C 17,C 16) -32.81 -0.000551 1.00 -31.81 |
|
356. D(C 19,C 18,C 17,C 39) 27.69 -0.000277 1.11 28.79 |
|
357. D(C 19,C 18,C 17,C 16) -154.30 -0.000195 0.99 -153.31 |
|
358. D(H 65,C 19,C 18,H 63) 82.95 0.000814 -1.84 81.11 |
|
359. D(H 65,C 19,C 18,C 17) -155.94 0.000399 -1.80 -157.75 |
|
360. D(H 64,C 19,C 18,H 63) -33.87 0.000899 -1.94 -35.80 |
|
361. D(H 64,C 19,C 18,H 62) -150.78 0.000877 -2.02 -152.80 |
|
362. D(H 64,C 19,C 18,C 17) 87.24 0.000485 -1.90 85.35 |
|
363. D(C 20,C 19,C 18,H 63) -154.43 0.001231 -1.89 -156.32 |
|
364. D(H 65,C 19,C 18,H 62) -33.96 0.000791 -1.93 -35.89 |
|
365. D(C 20,C 19,C 18,H 62) 88.66 0.001208 -1.98 86.68 |
|
366. D(C 20,C 19,C 18,C 17) -33.32 0.000816 -1.85 -35.17 |
|
367. D(C 40,C 20,C 19,H 65) 146.08 -0.000092 1.52 147.60 |
|
368. D(C 40,C 20,C 19,H 64) -98.33 -0.000073 1.67 -96.66 |
|
369. D(C 40,C 20,C 19,C 18) 23.05 -0.000348 1.59 24.64 |
|
370. D(C 21,C 20,C 19,H 65) -37.15 -0.000185 1.51 -35.64 |
|
371. D(C 21,C 20,C 19,H 64) 78.43 -0.000166 1.67 80.10 |
|
372. D(C 21,C 20,C 19,C 18) -160.18 -0.000441 1.58 -158.60 |
|
373. D(C 22,C 21,C 20,C 19) -178.82 -0.000672 0.42 -178.40 |
|
374. D(H 66,C 21,C 20,C 40) 178.44 -0.000535 0.29 178.74 |
|
375. D(H 66,C 21,C 20,C 19) 1.62 -0.000469 0.31 1.92 |
|
376. D(C 22,C 21,C 20,C 40) -1.99 -0.000738 0.41 -1.58 |
|
377. D(C 42,C 22,C 21,H 66) -174.34 0.000601 0.19 -174.15 |
|
378. D(C 42,C 22,C 21,C 20) 6.09 0.000802 0.07 6.17 |
|
379. D(C 23,C 22,C 21,H 66) 8.20 0.001082 0.13 8.33 |
|
380. D(C 23,C 22,C 21,C 20) -171.37 0.001283 0.01 -171.35 |
|
381. D(H 67,C 23,C 22,C 42) 179.46 0.000025 0.98 180.44 |
|
382. D(H 67,C 23,C 22,C 21) -3.11 -0.000481 1.05 -2.07 |
|
383. D(C 24,C 23,C 22,C 42) -3.07 -0.000810 0.41 -2.65 |
|
384. D(C 24,C 23,C 22,C 21) 174.36 -0.001316 0.48 174.84 |
|
385. D(C 29,C 24,C 23,H 67) -174.70 0.000361 -0.54 -175.24 |
|
386. D(C 29,C 24,C 23,C 22) 7.82 0.001204 -0.00 7.82 |
|
387. D(C 25,C 24,C 23,H 67) 8.58 0.001390 -0.82 7.76 |
|
388. D(C 25,C 24,C 23,C 22) -168.89 0.002234 -0.28 -169.18 |
|
389. D(H 68,C 25,C 24,C 29) 175.85 -0.000729 0.41 176.26 |
|
390. D(H 68,C 25,C 24,C 23) -7.43 -0.001783 0.69 -6.75 |
|
391. D(C 26,C 25,C 24,C 29) -5.68 -0.001638 0.69 -4.99 |
|
392. D(C 26,C 25,C 24,C 23) 171.03 -0.002692 0.97 172.00 |
|
393. D(H 69,C 26,C 25,H 68) 4.21 0.000814 -0.07 4.13 |
|
394. D(H 69,C 26,C 25,C 24) -174.22 0.001745 -0.36 -174.58 |
|
395. D(C 27,C 26,C 25,H 68) -175.39 0.000396 0.08 -175.31 |
|
396. D(C 27,C 26,C 25,C 24) 6.18 0.001326 -0.20 5.98 |
|
397. D(C 28,C 27,C 26,H 69) -179.09 0.000029 -0.31 -179.40 |
|
398. D(C 28,C 27,C 26,C 25) 0.52 0.000439 -0.46 0.06 |
|
399. D(C 0,C 27,C 26,H 69) -1.55 0.000612 -0.86 -2.40 |
|
400. D(C 0,C 27,C 26,C 25) 178.06 0.001022 -1.01 177.05 |
|
401. D(C 28,C 27,C 0,H 43) 165.13 0.000371 0.06 165.19 |
|
402. D(C 28,C 27,C 0,C 1) -15.54 -0.001125 0.46 -15.08 |
|
403. D(C 26,C 27,C 0,H 43) -12.41 -0.000249 0.61 -11.80 |
|
404. D(C 26,C 27,C 0,C 1) 166.92 -0.001745 1.01 167.92 |
|
405. D(C 33,C 28,C 27,C 26) 173.28 0.000382 -0.19 173.09 |
|
406. D(C 33,C 28,C 27,C 0) -4.29 -0.000284 0.37 -3.92 |
|
407. D(C 29,C 28,C 27,C 26) -7.77 -0.001962 0.62 -7.15 |
|
408. D(C 29,C 28,C 27,C 0) 174.66 -0.002628 1.18 175.84 |
|
409. D(C 30,C 29,C 28,C 33) 13.99 0.001261 0.33 14.32 |
|
410. D(C 30,C 29,C 28,C 27) -164.96 0.003551 -0.49 -165.45 |
|
411. D(C 24,C 29,C 28,C 33) -172.97 -0.000684 0.71 -172.26 |
|
412. D(C 24,C 29,C 28,C 27) 8.09 0.001607 -0.11 7.97 |
|
413. D(C 30,C 29,C 24,C 25) 171.69 -0.001780 -0.13 171.56 |
|
414. D(C 30,C 29,C 24,C 23) -5.10 -0.000826 -0.45 -5.54 |
|
415. D(C 28,C 29,C 24,C 25) -1.39 0.000319 -0.50 -1.89 |
|
416. D(C 28,C 29,C 24,C 23) -178.18 0.001273 -0.81 -179.00 |
|
417. D(C 42,C 30,C 29,C 28) 170.52 -0.002266 0.85 171.37 |
|
418. D(C 42,C 30,C 29,C 24) -2.37 -0.000159 0.47 -1.90 |
|
419. D(C 31,C 30,C 29,C 28) 0.58 -0.001547 0.80 1.38 |
|
420. D(C 31,C 30,C 29,C 24) -172.31 0.000560 0.42 -171.90 |
|
421. D(C 34,C 31,C 30,C 42) -3.38 -0.001105 -0.01 -3.40 |
|
422. D(C 34,C 31,C 30,C 29) 166.47 -0.001612 0.05 166.52 |
|
423. D(C 32,C 31,C 30,C 42) -175.37 -0.000432 -0.71 -176.08 |
|
424. D(C 32,C 31,C 30,C 29) -5.52 -0.000938 -0.65 -6.17 |
|
425. D(C 33,C 32,C 31,C 34) -176.09 0.003514 -1.32 -177.41 |
|
426. D(C 33,C 32,C 31,C 30) -4.42 0.002496 -0.64 -5.06 |
|
427. D(C 5,C 32,C 31,C 34) -14.87 0.000053 0.31 -14.56 |
|
428. D(C 5,C 32,C 31,C 30) 156.79 -0.000965 1.00 157.79 |
|
429. D(C 33,C 32,C 5,C 6) -162.53 0.001974 0.30 -162.22 |
|
430. D(C 33,C 32,C 5,C 4) 14.31 0.000704 -2.20 12.11 |
|
431. D(C 31,C 32,C 5,C 6) 36.71 0.006539 -1.10 35.62 |
|
432. D(C 31,C 32,C 5,C 4) -146.45 0.005268 -3.60 -150.05 |
|
433. D(H 70,C 33,C 32,C 5) 99.58 0.005802 0.24 99.82 |
|
434. D(C 28,C 33,C 32,C 31) 17.69 -0.001252 1.78 19.47 |
|
435. D(C 28,C 33,C 32,C 5) -141.44 0.007275 0.09 -141.35 |
|
436. D(C 2,C 33,C 32,C 5) -23.09 0.004107 0.37 -22.72 |
|
437. D(H 70,C 33,C 28,C 29) 97.18 0.000799 -1.82 95.36 |
|
438. D(H 70,C 33,C 28,C 27) -83.85 -0.001463 -1.01 -84.87 |
|
439. D(C 32,C 33,C 28,C 29) -22.32 0.000283 -1.65 -23.96 |
|
440. D(C 32,C 33,C 28,C 27) 156.65 -0.001979 -0.83 155.81 |
|
441. D(C 2,C 33,C 28,C 29) -140.35 0.005972 -1.82 -142.16 |
|
442. D(C 2,C 33,C 28,C 27) 38.62 0.003710 -1.01 37.61 |
|
443. D(H 70,C 33,C 2,H 45) 178.89 0.000709 0.86 179.75 |
|
444. D(H 70,C 33,C 2,C 3) -67.64 -0.002821 0.85 -66.79 |
|
445. D(H 70,C 33,C 2,C 1) 63.69 0.000087 0.82 64.51 |
|
446. D(C 32,C 33,C 2,H 45) -62.06 -0.001285 0.59 -61.48 |
|
447. D(C 32,C 33,C 2,C 3) 51.41 -0.004815 0.57 51.98 |
|
448. D(C 2,C 33,C 32,C 31) 136.05 -0.004420 2.06 138.11 |
|
449. D(C 32,C 33,C 2,C 1) -177.26 -0.001907 0.54 -176.72 |
|
450. D(C 28,C 33,C 2,H 45) 60.61 -0.002304 0.93 61.54 |
|
451. D(C 28,C 33,C 2,C 3) 174.08 -0.005834 0.92 174.99 |
|
452. D(H 70,C 33,C 32,C 31) -101.28 -0.002725 1.93 -99.35 |
|
453. D(C 28,C 33,C 2,C 1) -54.59 -0.002927 0.88 -53.70 |
|
454. D(C 36,C 34,C 31,C 32) -179.81 0.000547 0.43 -179.38 |
|
455. D(C 36,C 34,C 31,C 30) 8.33 0.001756 -0.28 8.06 |
|
456. D(C 35,C 34,C 31,C 32) -0.31 0.001884 0.46 0.15 |
|
457. D(C 35,C 34,C 31,C 30) -172.17 0.003092 -0.24 -172.41 |
|
458. D(C 10,C 35,C 34,C 31) -173.00 0.001347 -1.06 -174.06 |
|
459. D(C 6,C 35,C 34,C 36) 175.06 0.001064 0.00 175.07 |
|
460. D(C 6,C 35,C 34,C 31) -4.45 -0.000233 -0.01 -4.46 |
|
461. D(C 34,C 35,C 10,C 11) 2.96 -0.001214 1.13 4.09 |
|
462. D(C 34,C 35,C 10,C 9) -174.48 0.000851 1.23 -173.25 |
|
463. D(C 6,C 35,C 10,C 11) -164.32 0.003446 -0.15 -164.47 |
|
464. D(C 6,C 35,C 10,C 9) 18.24 0.005510 -0.05 18.19 |
|
465. D(C 34,C 35,C 6,C 7) -161.01 0.001640 -1.61 -162.62 |
|
466. D(C 34,C 35,C 6,C 5) 26.75 0.005235 -1.11 25.64 |
|
467. D(C 10,C 35,C 6,C 7) 7.31 -0.000173 -0.56 6.75 |
|
468. D(C 10,C 35,C 34,C 36) 6.52 0.002644 -1.04 5.47 |
|
469. D(C 10,C 35,C 6,C 5) -164.93 0.003422 -0.06 -165.00 |
|
470. D(C 41,C 36,C 34,C 35) 171.14 -0.002819 0.47 171.60 |
|
471. D(C 41,C 36,C 34,C 31) -9.35 -0.001489 0.49 -8.85 |
|
472. D(C 37,C 36,C 34,C 35) -4.44 -0.000572 0.01 -4.43 |
|
473. D(C 37,C 36,C 34,C 31) 175.08 0.000757 0.04 175.12 |
|
474. D(C 38,C 37,C 36,C 34) 173.73 -0.002015 0.47 174.20 |
|
475. D(C 11,C 37,C 36,C 41) 177.59 -0.000635 0.51 178.10 |
|
476. D(C 11,C 37,C 36,C 34) -6.85 -0.002900 0.97 -5.89 |
|
477. D(C 38,C 37,C 11,C 12) -3.50 -0.001360 0.49 -3.00 |
|
478. D(C 38,C 37,C 11,C 10) -164.02 0.003481 -0.43 -164.45 |
|
479. D(C 36,C 37,C 11,C 12) 177.09 -0.000461 -0.00 177.09 |
|
480. D(C 38,C 37,C 36,C 41) -1.83 0.000249 0.02 -1.81 |
|
481. D(C 36,C 37,C 11,C 10) 16.57 0.004380 -0.92 15.64 |
|
482. D(C 39,C 38,C 37,C 36) -2.96 -0.000129 0.15 -2.82 |
|
483. D(C 39,C 38,C 37,C 11) 177.62 0.000759 -0.34 177.28 |
|
484. D(C 14,C 38,C 37,C 36) 175.47 -0.000675 0.37 175.84 |
|
485. D(C 14,C 38,C 37,C 11) -3.95 0.000212 -0.12 -4.06 |
|
486. D(C 39,C 38,C 14,C 15) -1.57 0.000146 0.21 -1.36 |
|
487. D(C 39,C 38,C 14,C 13) 176.31 0.000693 0.55 176.86 |
|
488. D(C 37,C 38,C 14,C 15) 179.99 0.000702 -0.02 179.97 |
|
489. D(C 37,C 38,C 14,C 13) -2.13 0.001249 0.32 -1.82 |
|
490. D(C 40,C 39,C 38,C 14) -172.85 0.000337 -0.33 -173.18 |
|
491. D(C 17,C 39,C 38,C 37) -176.77 -0.000608 0.18 -176.59 |
|
492. D(C 17,C 39,C 38,C 14) 4.77 -0.000056 -0.04 4.72 |
|
493. D(C 40,C 39,C 17,C 18) -8.47 -0.000367 -0.01 -8.48 |
|
494. D(C 40,C 39,C 17,C 16) 173.53 -0.000421 0.11 173.64 |
|
495. D(C 38,C 39,C 17,C 18) 173.93 0.000017 -0.29 173.63 |
|
496. D(C 40,C 39,C 38,C 37) 5.61 -0.000215 -0.10 5.51 |
|
497. D(C 38,C 39,C 17,C 16) -4.07 -0.000037 -0.18 -4.25 |
|
498. D(C 41,C 40,C 20,C 21) -3.77 -0.000232 -0.44 -4.21 |
|
499. D(C 41,C 40,C 20,C 19) 172.97 -0.000382 -0.44 172.53 |
|
500. D(C 39,C 40,C 20,C 21) 179.63 -0.000113 -0.50 179.13 |
|
501. D(C 39,C 40,C 20,C 19) -3.63 -0.000263 -0.50 -4.13 |
|
502. D(C 41,C 40,C 39,C 38) -3.48 0.000372 -0.11 -3.60 |
|
503. D(C 41,C 40,C 39,C 17) 178.91 0.000770 -0.40 178.51 |
|
504. D(C 20,C 40,C 39,C 38) 173.11 0.000241 -0.04 173.07 |
|
505. D(C 20,C 40,C 39,C 17) -4.49 0.000639 -0.33 -4.83 |
|
506. D(C 42,C 41,C 40,C 39) -178.07 0.000762 0.05 -178.01 |
|
507. D(C 42,C 41,C 40,C 20) 5.34 0.000976 -0.01 5.33 |
|
508. D(C 36,C 41,C 40,C 39) -1.33 -0.000282 0.27 -1.06 |
|
509. D(C 36,C 41,C 40,C 20) -177.93 -0.000069 0.21 -177.72 |
|
510. D(C 42,C 41,C 36,C 37) -179.20 -0.001181 -0.02 -179.22 |
|
511. D(C 42,C 41,C 36,C 34) 5.24 0.001106 -0.47 4.76 |
|
512. D(C 40,C 41,C 36,C 37) 4.00 -0.000092 -0.23 3.77 |
|
513. D(C 40,C 41,C 36,C 34) -171.56 0.002196 -0.69 -172.25 |
|
514. D(C 30,C 42,C 41,C 36) -0.38 -0.000270 0.21 -0.17 |
|
515. D(C 22,C 42,C 41,C 40) -1.21 -0.000860 0.47 -0.73 |
|
516. D(C 22,C 42,C 41,C 36) -177.99 0.000240 0.25 -177.74 |
|
517. D(C 41,C 42,C 30,C 31) -0.46 0.000602 0.03 -0.42 |
|
518. D(C 41,C 42,C 30,C 29) -170.43 0.001057 -0.00 -170.43 |
|
519. D(C 22,C 42,C 30,C 31) 177.12 0.000108 -0.02 177.10 |
|
520. D(C 22,C 42,C 30,C 29) 7.15 0.000563 -0.05 7.10 |
|
521. D(C 41,C 42,C 22,C 23) 173.09 -0.000524 -0.43 172.67 |
|
522. D(C 41,C 42,C 22,C 21) -4.38 -0.000004 -0.51 -4.89 |
|
523. D(C 30,C 42,C 22,C 23) -4.57 -0.000100 -0.38 -4.95 |
|
524. D(C 30,C 42,C 41,C 40) 176.40 -0.001370 0.42 176.83 |
|
525. D(C 30,C 42,C 22,C 21) 177.96 0.000421 -0.47 177.49 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 44 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.890338 -2.280082 4.570563 |
|
C 5.810379 -1.799667 3.328295 |
|
C 7.045505 -1.249581 2.683274 |
|
C 6.937827 -0.957208 1.194571 |
|
C 8.013573 0.063608 0.822894 |
|
C 9.354805 -0.511416 1.296399 |
|
C 10.479539 -0.235982 0.578996 |
|
C 10.510523 0.041349 -0.913714 |
|
C 11.126312 1.440872 -1.017176 |
|
C 12.608815 1.345763 -0.654710 |
|
C 12.830806 0.584162 0.623226 |
|
C 14.062183 0.479930 1.237307 |
|
C 15.209699 1.182505 0.565098 |
|
C 16.557333 1.126056 1.282380 |
|
C 16.498807 0.794414 2.743113 |
|
C 17.642201 0.975711 3.493116 |
|
C 17.651257 0.703931 4.853307 |
|
C 16.533322 0.186709 5.473226 |
|
C 16.566734 -0.040888 6.956284 |
|
C 15.625202 -1.145286 7.423303 |
|
C 14.341939 -1.225939 6.647270 |
|
C 13.266066 -1.837401 7.212080 |
|
C 12.032738 -1.979114 6.523857 |
|
C 10.902167 -2.444044 7.179344 |
|
C 9.665823 -2.483203 6.533938 |
|
C 8.465093 -2.737173 7.241959 |
|
C 7.255560 -2.612330 6.627515 |
|
C 7.179425 -2.350304 5.241935 |
|
C 8.342706 -2.221470 4.507883 |
|
C 9.604974 -2.198412 5.139802 |
|
C 10.760803 -1.767007 4.444630 |
|
C 10.656733 -1.311256 3.071528 |
|
C 9.446157 -1.415343 2.387047 |
|
C 8.266300 -2.098394 3.010618 |
|
C 11.790145 -0.609792 2.510893 |
|
C 11.709175 0.002397 1.241467 |
|
C 13.016444 -0.522226 3.208464 |
|
C 14.133544 0.079540 2.590424 |
|
C 15.340888 0.278934 3.347005 |
|
C 15.378406 -0.073900 4.716047 |
|
C 14.252664 -0.737179 5.312234 |
|
C 13.098099 -0.965000 4.563637 |
|
C 11.955612 -1.585497 5.155229 |
|
H 5.019551 -2.621949 5.110789 |
|
H 4.887409 -1.796250 2.768426 |
|
H 7.305824 -0.294754 3.178374 |
|
H 5.920447 -0.615761 0.990128 |
|
H 7.131568 -1.843557 0.585153 |
|
H 7.784758 1.073417 1.147581 |
|
H 8.120465 0.060430 -0.260814 |
|
H 9.512776 0.031313 -1.348779 |
|
H 11.113929 -0.678250 -1.468114 |
|
H 11.039757 1.863715 -2.022311 |
|
H 10.592716 2.098085 -0.328217 |
|
H 13.106801 0.778383 -1.455458 |
|
H 13.064423 2.336882 -0.639664 |
|
H 14.907331 2.228131 0.442751 |
|
H 15.340788 0.773071 -0.440730 |
|
H 17.198712 0.372080 0.811143 |
|
H 17.062533 2.086788 1.152189 |
|
H 18.532918 1.359904 3.015308 |
|
H 18.548323 0.880687 5.430070 |
|
H 16.318207 0.900174 7.459680 |
|
H 17.589698 -0.296130 7.245156 |
|
H 16.132526 -2.112973 7.330289 |
|
H 15.392408 -1.007152 8.481336 |
|
H 13.333098 -2.229286 8.217993 |
|
H 10.970397 -2.733343 8.218609 |
|
H 8.531698 -3.011739 8.284693 |
|
H 6.337605 -2.720565 7.187496 |
|
H 8.215401 -3.121651 2.605761 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.131125 -4.308731 8.637113 |
|
1 C 6.0000 0 12.011 10.980025 -3.400878 6.289567 |
|
2 C 6.0000 0 12.011 13.314074 -2.361365 5.070654 |
|
3 C 6.0000 0 12.011 13.110592 -1.808861 2.257413 |
|
4 C 6.0000 0 12.011 15.143459 0.120202 1.555044 |
|
5 C 6.0000 0 12.011 17.678019 -0.966436 2.449838 |
|
6 C 6.0000 0 12.011 19.803459 -0.445941 1.094144 |
|
7 C 6.0000 0 12.011 19.862010 0.078138 -1.726669 |
|
8 C 6.0000 0 12.011 21.025683 2.722853 -1.922185 |
|
9 C 6.0000 0 12.011 23.827207 2.543123 -1.237222 |
|
10 C 6.0000 0 12.011 24.246709 1.103906 1.177727 |
|
11 C 6.0000 0 12.011 26.573675 0.906936 2.338172 |
|
12 C 6.0000 0 12.011 28.742167 2.234612 1.067881 |
|
13 C 6.0000 0 12.011 31.288826 2.127938 2.423347 |
|
14 C 6.0000 0 12.011 31.178227 1.501225 5.183732 |
|
15 C 6.0000 0 12.011 33.338929 1.843827 6.601033 |
|
16 C 6.0000 0 12.011 33.356041 1.330237 9.171422 |
|
17 C 6.0000 0 12.011 31.243451 0.352829 10.342899 |
|
18 C 6.0000 0 12.011 31.306591 -0.077266 13.145472 |
|
19 C 6.0000 0 12.011 29.527353 -2.164277 14.028010 |
|
20 C 6.0000 0 12.011 27.102337 -2.316690 12.561520 |
|
21 C 6.0000 0 12.011 25.069231 -3.472185 13.628856 |
|
22 C 6.0000 0 12.011 22.738580 -3.739983 12.328303 |
|
23 C 6.0000 0 12.011 20.602111 -4.618573 13.566995 |
|
24 C 6.0000 0 12.011 18.265758 -4.692573 12.347353 |
|
25 C 6.0000 0 12.011 15.996707 -5.172507 13.685320 |
|
26 C 6.0000 0 12.011 13.711021 -4.936588 12.524189 |
|
27 C 6.0000 0 12.011 13.567147 -4.441430 9.905821 |
|
28 C 6.0000 0 12.011 15.765430 -4.197970 8.518664 |
|
29 C 6.0000 0 12.011 18.150770 -4.154396 9.712819 |
|
30 C 6.0000 0 12.011 20.334971 -3.339159 8.399134 |
|
31 C 6.0000 0 12.011 20.138307 -2.477915 5.804346 |
|
32 C 6.0000 0 12.011 17.850649 -2.674611 4.510865 |
|
33 C 6.0000 0 12.011 15.621042 -3.965390 5.689243 |
|
34 C 6.0000 0 12.011 22.280146 -1.152340 4.744900 |
|
35 C 6.0000 0 12.011 22.127134 0.004529 2.346033 |
|
36 C 6.0000 0 12.011 24.597514 -0.986864 6.063119 |
|
37 C 6.0000 0 12.011 26.708528 0.150308 4.895192 |
|
38 C 6.0000 0 12.011 28.990077 0.527109 6.324922 |
|
39 C 6.0000 0 12.011 29.060976 -0.139650 8.912037 |
|
40 C 6.0000 0 12.011 26.933633 -1.393066 10.038667 |
|
41 C 6.0000 0 12.011 24.751821 -1.823586 8.624024 |
|
42 C 6.0000 0 12.011 22.592832 -2.996156 9.741972 |
|
43 H 1.0000 0 1.008 9.485577 -4.954765 9.657992 |
|
44 H 1.0000 0 1.008 9.235864 -3.394421 5.231567 |
|
45 H 1.0000 0 1.008 13.806007 -0.557005 6.006255 |
|
46 H 1.0000 0 1.008 11.188023 -1.163620 1.871071 |
|
47 H 1.0000 0 1.008 13.476710 -3.483817 1.105778 |
|
48 H 1.0000 0 1.008 14.711061 2.028465 2.168613 |
|
49 H 1.0000 0 1.008 15.345455 0.114197 -0.492866 |
|
50 H 1.0000 0 1.008 17.976541 0.059174 -2.548822 |
|
51 H 1.0000 0 1.008 21.002281 -1.281707 -2.774334 |
|
52 H 1.0000 0 1.008 20.862116 3.521911 -3.821613 |
|
53 H 1.0000 0 1.008 20.017332 3.964806 -0.620241 |
|
54 H 1.0000 0 1.008 24.768264 1.470930 -2.750416 |
|
55 H 1.0000 0 1.008 24.688181 4.416066 -1.208789 |
|
56 H 1.0000 0 1.008 28.170774 4.210558 0.836678 |
|
57 H 1.0000 0 1.008 28.989888 1.460892 -0.832858 |
|
58 H 1.0000 0 1.008 32.500855 0.703129 1.532839 |
|
59 H 1.0000 0 1.008 32.243514 3.943458 2.177321 |
|
60 H 1.0000 0 1.008 35.022139 2.569847 5.698106 |
|
61 H 1.0000 0 1.008 35.051251 1.664257 10.261346 |
|
62 H 1.0000 0 1.008 30.836943 1.701083 14.096752 |
|
63 H 1.0000 0 1.008 33.239713 -0.559605 13.691361 |
|
64 H 1.0000 0 1.008 30.486056 -3.992941 13.852239 |
|
65 H 1.0000 0 1.008 29.087436 -1.903241 16.027402 |
|
66 H 1.0000 0 1.008 25.195904 -4.212739 15.529757 |
|
67 H 1.0000 0 1.008 20.731046 -5.165270 15.530919 |
|
68 H 1.0000 0 1.008 16.122572 -5.691361 15.655801 |
|
69 H 1.0000 0 1.008 11.976338 -5.141122 13.582399 |
|
70 H 1.0000 0 1.008 15.524858 -5.899066 4.924175 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:46.565 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.34529809332071 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
|
------------------------------------------------- |
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|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4420681 -0.108442E+03 0.124E-01 1.40 0.0 T |
|
2 -108.4420713 -0.322442E-05 0.739E-02 1.40 1.0 T |
|
3 -108.4419712 0.100101E-03 0.323E-02 1.40 1.0 T |
|
4 -108.4420782 -0.107011E-03 0.453E-03 1.40 2.6 T |
|
5 -108.4420795 -0.125130E-05 0.142E-03 1.40 8.3 T |
|
6 -108.4420795 -0.709546E-07 0.730E-04 1.40 16.3 T |
|
7 -108.4420795 -0.522822E-08 0.405E-04 1.40 29.3 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6506924 -17.7062 |
|
... ... ... ... |
|
94 2.0000 -0.3842998 -10.4573 |
|
95 2.0000 -0.3807722 -10.3613 |
|
96 2.0000 -0.3764516 -10.2438 |
|
97 2.0000 -0.3661171 -9.9626 |
|
98 2.0000 -0.3643829 -9.9154 |
|
99 2.0000 -0.3543033 -9.6411 |
|
100 2.0000 -0.3317898 -9.0285 (HOMO) |
|
101 -0.2802702 -7.6265 (LUMO) |
|
102 -0.2446195 -6.6564 |
|
103 -0.2410897 -6.5604 |
|
104 -0.2302877 -6.2664 |
|
105 -0.2217339 -6.0337 |
|
... ... ... |
|
200 0.7509534 20.4345 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0515196 Eh 1.4019 eV |
|
Fermi-level -0.3060300 Eh -8.3275 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.141 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.446%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.165%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.247%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.334%) |
|
iterations ... 0 min, 0.044 sec ( 31.062%) |
|
molecular gradient ... 0 min, 0.073 sec ( 52.079%) |
|
printout ... 0 min, 0.001 sec ( 0.657%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.521192961930 Eh :: |
|
:: gradient norm 0.109914112459 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.401919954194 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.442079547099 Eh :: |
|
:: -> isotropic ES 0.005793522159 Eh :: |
|
:: -> anisotropic ES 0.012370346017 Eh :: |
|
:: -> anisotropic XC 0.047502837004 Eh :: |
|
:: -> dispersion -0.113439481407 Eh :: |
|
:: repulsion energy 1.920986357924 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.521192961930 Eh | |
|
| GRADIENT NORM 0.109914112459 Eh/α | |
|
| HOMO-LUMO GAP 1.401919954194 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:46.736 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.170 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.521192961930 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.521192962 Eh |
|
Current gradient norm .... 0.109914112 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.017786271 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.455502359 -0.018885595 0.000316265 0.006945051 0.009569210 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.856109517 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0572153266 RMS(Int)= 0.3873069961 |
|
Iter 1: RMS(Cart)= 0.0012316488 RMS(Int)= 0.0004115870 |
|
Iter 2: RMS(Cart)= 0.0000532565 RMS(Int)= 0.0000167416 |
|
Iter 3: RMS(Cart)= 0.0000030395 RMS(Int)= 0.0000010756 |
|
Iter 4: RMS(Cart)= 0.0000001622 RMS(Int)= 0.0000000623 |
|
Iter 5: RMS(Cart)= 0.0000000100 RMS(Int)= 0.0000000036 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0060964922 0.0000050000 NO |
|
RMS gradient 0.0031701067 0.0001000000 NO |
|
MAX gradient 0.0288161004 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0900749752 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0057 Max(Angles) 0.86 |
|
Max(Dihed) 5.16 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 |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3343 0.003891 0.0006 1.3349 |
|
2. B(C 2,C 1) 1.4981 0.002350 0.0002 1.4983 |
|
3. B(C 3,C 2) 1.5210 0.000992 -0.0007 1.5203 |
|
4. B(C 4,C 3) 1.5289 0.006079 0.0002 1.5291 |
|
5. B(C 5,C 4) 1.5342 0.002226 0.0010 1.5352 |
|
6. B(C 6,C 5) 1.3622 -0.028816 -0.0057 1.3565 |
|
7. B(C 7,C 6) 1.5186 0.002683 0.0017 1.5202 |
|
8. B(C 8,C 7) 1.5325 0.003353 0.0005 1.5330 |
|
9. B(C 9,C 8) 1.5291 0.003492 -0.0018 1.5274 |
|
10. B(C 10,C 9) 1.5041 0.000671 0.0007 1.5048 |
|
11. B(C 11,C 10) 1.3799 0.002080 -0.0033 1.3767 |
|
12. B(C 12,C 11) 1.5041 -0.000568 -0.0004 1.5037 |
|
13. B(C 13,C 12) 1.5277 -0.000154 0.0003 1.5280 |
|
14. B(C 14,C 13) 1.4991 0.000062 0.0002 1.4993 |
|
15. B(C 15,C 14) 1.3794 0.001159 -0.0006 1.3788 |
|
16. B(C 16,C 15) 1.3871 -0.001206 0.0009 1.3880 |
|
17. B(C 17,C 16) 1.3790 0.001955 -0.0007 1.3783 |
|
18. B(C 18,C 17) 1.5008 -0.000094 -0.0002 1.5006 |
|
19. B(C 19,C 18) 1.5246 -0.000207 -0.0003 1.5242 |
|
20. B(C 20,C 19) 1.5018 0.000505 -0.0002 1.5017 |
|
21. B(C 21,C 20) 1.3603 0.001200 -0.0005 1.3598 |
|
22. B(C 22,C 21) 1.4194 0.001101 0.0011 1.4205 |
|
23. B(C 23,C 22) 1.3871 0.002013 -0.0001 1.3870 |
|
24. B(C 24,C 23) 1.3952 0.001067 0.0005 1.3957 |
|
25. B(C 25,C 24) 1.4169 0.002201 0.0005 1.4174 |
|
26. B(C 26,C 25) 1.3624 0.002636 0.0001 1.3625 |
|
27. B(C 27,C 26) 1.4122 0.000599 0.0009 1.4131 |
|
28. B(C 27,C 0) 1.4551 0.000507 0.0004 1.4556 |
|
29. B(C 28,C 27) 1.3815 -0.002886 -0.0019 1.3797 |
|
30. B(C 29,C 28) 1.4118 0.002856 0.0012 1.4130 |
|
31. B(C 29,C 24) 1.4242 -0.000958 -0.0005 1.4238 |
|
32. B(C 30,C 29) 1.4161 -0.001193 -0.0014 1.4147 |
|
33. B(C 31,C 30) 1.4505 0.004211 0.0047 1.4552 |
|
34. B(C 32,C 31) 1.3946 -0.012156 -0.0018 1.3927 |
|
35. B(C 32,C 5) 1.4195 0.001803 0.0048 1.4243 |
|
36. B(C 33,C 32) 1.4992 -0.007776 -0.0021 1.4971 |
|
37. B(C 33,C 28) 1.5043 -0.002004 -0.0013 1.5029 |
|
38. B(C 33,C 2) 1.5225 -0.002283 0.0001 1.5226 |
|
39. B(C 34,C 31) 1.4460 0.015952 -0.0021 1.4439 |
|
40. B(C 35,C 34) 1.4117 -0.005749 -0.0020 1.4097 |
|
41. B(C 35,C 10) 1.4067 -0.008000 0.0015 1.4082 |
|
42. B(C 35,C 6) 1.4169 0.000298 0.0049 1.4218 |
|
43. B(C 36,C 34) 1.4135 -0.003438 0.0026 1.4161 |
|
44. B(C 37,C 36) 1.4114 0.002317 -0.0022 1.4092 |
|
45. B(C 37,C 11) 1.4129 -0.003197 0.0019 1.4148 |
|
46. B(C 38,C 37) 1.4387 0.001673 -0.0015 1.4372 |
|
47. B(C 38,C 14) 1.4040 -0.000771 0.0005 1.4045 |
|
48. B(C 39,C 38) 1.4143 -0.001337 0.0001 1.4144 |
|
49. B(C 39,C 17) 1.4054 -0.000783 0.0008 1.4061 |
|
50. B(C 40,C 39) 1.4362 0.003760 -0.0010 1.4352 |
|
51. B(C 40,C 20) 1.4245 0.000618 0.0016 1.4261 |
|
52. B(C 41,C 40) 1.3947 -0.002294 -0.0006 1.3942 |
|
53. B(C 41,C 36) 1.4280 0.002012 -0.0006 1.4274 |
|
54. B(C 42,C 41) 1.4284 0.005048 0.0006 1.4290 |
|
55. B(C 42,C 30) 1.4020 -0.000960 -0.0016 1.4004 |
|
56. B(C 42,C 22) 1.4262 0.000255 0.0002 1.4264 |
|
57. B(H 43,C 0) 1.0803 0.000188 -0.0001 1.0802 |
|
58. B(H 44,C 1) 1.0795 0.000058 0.0001 1.0796 |
|
59. B(H 45,C 2) 1.1066 0.000673 -0.0002 1.1064 |
|
60. B(H 46,C 3) 1.0924 -0.000278 0.0001 1.0926 |
|
61. B(H 47,C 3) 1.0930 0.000374 -0.0002 1.0928 |
|
62. B(H 48,C 4) 1.0851 0.000509 -0.0001 1.0850 |
|
63. B(H 49,C 4) 1.0890 -0.001054 -0.0001 1.0888 |
|
64. B(H 50,C 7) 1.0885 0.000296 -0.0004 1.0881 |
|
65. B(H 51,C 7) 1.0905 0.000636 -0.0001 1.0905 |
|
66. B(H 52,C 8) 1.0939 0.000361 -0.0000 1.0939 |
|
67. B(H 53,C 8) 1.0915 0.000036 -0.0002 1.0913 |
|
68. B(H 54,C 9) 1.1005 0.000785 0.0000 1.1005 |
|
69. B(H 55,C 9) 1.0909 -0.000045 0.0003 1.0912 |
|
70. B(H 56,C 12) 1.0953 0.000072 -0.0001 1.0952 |
|
71. B(H 57,C 12) 1.0939 0.000056 0.0003 1.0942 |
|
72. B(H 58,C 13) 1.0963 0.000141 -0.0003 1.0960 |
|
73. B(H 59,C 13) 1.0932 0.000048 0.0002 1.0934 |
|
74. B(H 60,C 15) 1.0813 0.000181 0.0001 1.0814 |
|
75. B(H 61,C 16) 1.0810 0.000099 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0958 0.000108 0.0000 1.0958 |
|
77. B(H 63,C 18) 1.0932 0.000061 -0.0001 1.0931 |
|
78. B(H 64,C 19) 1.0966 0.000189 0.0000 1.0966 |
|
79. B(H 65,C 19) 1.0921 -0.000145 -0.0000 1.0921 |
|
80. B(H 66,C 21) 1.0816 0.000087 0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0809 -0.000011 0.0001 1.0810 |
|
82. B(H 68,C 25) 1.0803 -0.000115 0.0000 1.0803 |
|
83. B(H 69,C 26) 1.0807 0.000069 -0.0001 1.0806 |
|
84. B(H 70,C 33) 1.1016 -0.000381 0.0001 1.1017 |
|
85. A(C 1,C 0,C 27) 120.00 -0.001724 -0.05 119.95 |
|
86. A(C 27,C 0,H 43) 117.91 0.000880 -0.01 117.90 |
|
87. A(C 1,C 0,H 43) 122.09 0.000838 0.06 122.14 |
|
88. A(C 0,C 1,C 2) 118.93 0.000312 0.04 118.97 |
|
89. A(C 0,C 1,H 44) 122.36 -0.000181 -0.03 122.33 |
|
90. A(C 2,C 1,H 44) 118.72 -0.000129 -0.03 118.68 |
|
91. A(C 33,C 2,H 45) 101.32 0.000046 0.25 101.56 |
|
92. A(C 3,C 2,C 33) 111.99 0.001337 -0.58 111.40 |
|
93. A(C 1,C 2,H 45) 108.55 0.001320 -0.13 108.42 |
|
94. A(C 1,C 2,C 33) 111.33 -0.002280 0.27 111.60 |
|
95. A(C 1,C 2,C 3) 115.70 0.002532 0.11 115.81 |
|
96. A(C 3,C 2,H 45) 106.78 -0.003348 0.12 106.90 |
|
97. A(C 2,C 3,C 4) 108.45 0.002596 0.13 108.58 |
|
98. A(C 4,C 3,H 46) 113.65 -0.001409 -0.27 113.38 |
|
99. A(C 2,C 3,H 47) 112.17 0.000237 -0.12 112.05 |
|
100. A(C 4,C 3,H 47) 106.33 -0.000400 0.11 106.44 |
|
101. A(C 2,C 3,H 46) 108.01 -0.001611 0.19 108.20 |
|
102. A(H 46,C 3,H 47) 108.31 0.000603 -0.03 108.28 |
|
103. A(C 3,C 4,H 48) 113.59 0.001499 -0.09 113.50 |
|
104. A(C 3,C 4,H 49) 108.00 0.002454 -0.70 107.30 |
|
105. A(C 5,C 4,H 48) 116.15 0.009290 -0.49 115.66 |
|
106. A(C 3,C 4,C 5) 106.85 -0.008011 0.77 107.62 |
|
107. A(H 48,C 4,H 49) 108.73 0.000196 -0.10 108.63 |
|
108. A(C 5,C 4,H 49) 102.72 -0.006372 0.49 103.21 |
|
109. A(C 4,C 5,C 6) 118.91 -0.008762 -0.02 118.90 |
|
110. A(C 4,C 5,C 32) 122.15 -0.002302 -0.86 121.29 |
|
111. A(C 6,C 5,C 32) 118.70 0.010928 0.51 119.21 |
|
112. A(C 7,C 6,C 35) 114.28 -0.002222 -0.58 113.70 |
|
113. A(C 5,C 6,C 35) 120.29 0.007935 -0.11 120.18 |
|
114. A(C 5,C 6,C 7) 124.85 -0.006133 0.29 125.14 |
|
115. A(C 6,C 7,H 51) 112.99 0.007012 -0.59 112.39 |
|
116. A(C 8,C 7,H 50) 110.47 0.001390 0.01 110.48 |
|
117. A(C 6,C 7,H 50) 111.87 -0.000481 0.35 112.22 |
|
118. A(C 6,C 7,C 8) 103.97 -0.007664 0.42 104.38 |
|
119. A(H 50,C 7,H 51) 107.33 -0.001807 -0.01 107.32 |
|
120. A(C 8,C 7,H 51) 110.24 0.001596 -0.20 110.04 |
|
121. A(C 7,C 8,C 9) 108.47 0.003099 -0.45 108.02 |
|
122. A(C 9,C 8,H 52) 108.58 -0.001401 0.20 108.78 |
|
123. A(C 7,C 8,H 52) 112.54 -0.001785 0.18 112.72 |
|
124. A(C 9,C 8,H 53) 111.21 -0.000205 0.03 111.24 |
|
125. A(H 52,C 8,H 53) 107.97 0.000441 -0.00 107.97 |
|
126. A(C 7,C 8,H 53) 108.11 -0.000183 0.04 108.15 |
|
127. A(C 8,C 9,H 55) 110.59 0.001591 0.09 110.68 |
|
128. A(C 10,C 9,H 55) 112.75 0.001225 -0.09 112.66 |
|
129. A(C 8,C 9,C 10) 112.08 -0.001668 -0.27 111.81 |
|
130. A(C 10,C 9,H 54) 106.88 0.000508 0.17 107.05 |
|
131. A(C 8,C 9,H 54) 107.36 -0.001706 0.17 107.53 |
|
132. A(H 54,C 9,H 55) 106.82 -0.000082 -0.07 106.75 |
|
133. A(C 11,C 10,C 35) 118.99 -0.003398 0.14 119.13 |
|
134. A(C 9,C 10,C 35) 117.72 -0.004839 0.12 117.83 |
|
135. A(C 9,C 10,C 11) 123.23 0.008139 -0.42 122.82 |
|
136. A(C 10,C 11,C 37) 119.51 -0.001458 -0.10 119.41 |
|
137. A(C 12,C 11,C 37) 121.46 0.001018 0.11 121.56 |
|
138. A(C 10,C 11,C 12) 116.53 -0.000837 0.09 116.62 |
|
139. A(H 56,C 12,H 57) 106.72 0.000302 -0.11 106.61 |
|
140. A(C 13,C 12,H 57) 108.19 -0.000761 0.14 108.33 |
|
141. A(C 11,C 12,C 13) 116.48 -0.000344 0.14 116.62 |
|
142. A(C 11,C 12,H 57) 109.12 0.001152 -0.22 108.90 |
|
143. A(C 13,C 12,H 56) 109.34 0.000562 -0.07 109.28 |
|
144. A(C 11,C 12,H 56) 106.57 -0.000838 0.10 106.67 |
|
145. A(C 12,C 13,C 14) 115.55 -0.000062 0.02 115.57 |
|
146. A(H 58,C 13,H 59) 106.43 0.000039 -0.04 106.39 |
|
147. A(C 12,C 13,H 59) 108.62 -0.000414 0.02 108.64 |
|
148. A(C 14,C 13,H 59) 109.18 0.000533 -0.20 108.98 |
|
149. A(C 14,C 13,H 58) 106.83 -0.000222 0.13 106.96 |
|
150. A(C 12,C 13,H 58) 109.86 0.000146 0.05 109.91 |
|
151. A(C 13,C 14,C 15) 117.93 -0.000192 -0.06 117.87 |
|
152. A(C 15,C 14,C 38) 119.87 0.000163 -0.00 119.86 |
|
153. A(C 13,C 14,C 38) 122.18 0.000043 0.07 122.25 |
|
154. A(C 14,C 15,C 16) 120.85 -0.000522 0.04 120.89 |
|
155. A(C 16,C 15,H 60) 119.84 0.000514 -0.05 119.79 |
|
156. A(C 14,C 15,H 60) 119.29 0.000002 0.01 119.30 |
|
157. A(C 15,C 16,H 61) 119.77 0.000277 -0.04 119.74 |
|
158. A(C 17,C 16,H 61) 119.62 -0.000063 0.07 119.69 |
|
159. A(C 15,C 16,C 17) 120.60 -0.000217 -0.03 120.57 |
|
160. A(C 18,C 17,C 39) 121.51 0.000919 -0.22 121.29 |
|
161. A(C 16,C 17,C 39) 119.58 0.000211 0.00 119.58 |
|
162. A(C 16,C 17,C 18) 118.89 -0.001128 0.21 119.10 |
|
163. A(C 19,C 18,H 62) 109.96 0.000257 -0.05 109.91 |
|
164. A(C 19,C 18,H 63) 109.14 -0.000073 0.07 109.21 |
|
165. A(H 62,C 18,H 63) 106.94 -0.000072 0.07 107.01 |
|
166. A(C 17,C 18,H 63) 108.50 -0.000191 0.14 108.64 |
|
167. A(C 17,C 18,H 62) 108.58 0.000247 0.04 108.62 |
|
168. A(C 17,C 18,C 19) 113.50 -0.000169 -0.26 113.25 |
|
169. A(C 20,C 19,H 65) 108.98 0.000159 0.08 109.06 |
|
170. A(C 20,C 19,H 64) 107.70 -0.000292 0.05 107.76 |
|
171. A(C 18,C 19,C 20) 114.10 0.000339 -0.22 113.88 |
|
172. A(C 18,C 19,H 64) 109.12 -0.000187 -0.01 109.11 |
|
173. A(H 64,C 19,H 65) 107.00 0.000064 0.07 107.08 |
|
174. A(C 18,C 19,H 65) 109.68 -0.000100 0.03 109.72 |
|
175. A(C 19,C 20,C 21) 119.04 -0.001069 0.24 119.27 |
|
176. A(C 21,C 20,C 40) 119.59 0.000152 -0.01 119.58 |
|
177. A(C 19,C 20,C 40) 121.29 0.000913 -0.23 121.06 |
|
178. A(C 20,C 21,C 22) 122.06 -0.000159 -0.01 122.05 |
|
179. A(C 22,C 21,H 66) 117.94 0.000283 -0.04 117.90 |
|
180. A(C 20,C 21,H 66) 120.00 -0.000125 0.05 120.05 |
|
181. A(C 21,C 22,C 23) 120.83 -0.000432 0.07 120.90 |
|
182. A(C 23,C 22,C 42) 120.13 0.000371 -0.06 120.07 |
|
183. A(C 21,C 22,C 42) 118.99 0.000043 -0.01 118.99 |
|
184. A(C 22,C 23,C 24) 120.87 -0.000392 0.01 120.88 |
|
185. A(C 24,C 23,H 67) 119.55 0.000298 -0.07 119.48 |
|
186. A(C 22,C 23,H 67) 119.51 0.000047 -0.03 119.48 |
|
187. A(C 23,C 24,C 29) 119.02 -0.001115 -0.08 118.93 |
|
188. A(C 23,C 24,C 25) 121.66 0.001494 0.14 121.80 |
|
189. A(C 25,C 24,C 29) 119.26 -0.000423 -0.05 119.21 |
|
190. A(C 24,C 25,C 26) 120.70 -0.000242 0.04 120.74 |
|
191. A(C 26,C 25,H 68) 120.89 0.000100 -0.01 120.88 |
|
192. A(C 24,C 25,H 68) 118.40 0.000125 -0.03 118.37 |
|
193. A(C 25,C 26,C 27) 120.49 -0.000343 0.01 120.50 |
|
194. A(C 27,C 26,H 69) 118.76 0.000126 -0.08 118.69 |
|
195. A(C 25,C 26,H 69) 120.75 0.000220 0.07 120.81 |
|
196. A(C 26,C 27,C 28) 119.55 -0.000049 -0.02 119.53 |
|
197. A(C 0,C 27,C 28) 119.75 -0.001283 0.08 119.83 |
|
198. A(C 0,C 27,C 26) 120.62 0.001359 -0.10 120.52 |
|
199. A(C 29,C 28,C 33) 119.31 -0.003714 -0.36 118.96 |
|
200. A(C 27,C 28,C 33) 119.59 0.002565 0.30 119.88 |
|
201. A(C 27,C 28,C 29) 121.10 0.001142 0.07 121.17 |
|
202. A(C 28,C 29,C 30) 121.00 -0.000955 -0.03 120.96 |
|
203. A(C 24,C 29,C 30) 120.44 0.001140 0.05 120.49 |
|
204. A(C 24,C 29,C 28) 118.23 -0.000377 0.01 118.25 |
|
205. A(C 31,C 30,C 42) 120.02 -0.001429 0.08 120.10 |
|
206. A(C 29,C 30,C 42) 119.09 0.000940 0.02 119.11 |
|
207. A(C 29,C 30,C 31) 120.12 0.000407 -0.10 120.03 |
|
208. A(C 32,C 31,C 34) 121.76 0.003185 0.06 121.82 |
|
209. A(C 30,C 31,C 34) 117.59 -0.000789 -0.11 117.49 |
|
210. A(C 30,C 31,C 32) 120.23 -0.002483 0.05 120.27 |
|
211. A(C 31,C 32,C 33) 120.87 0.004421 -0.42 120.44 |
|
212. A(C 5,C 32,C 33) 123.99 0.009738 0.52 124.51 |
|
213. A(C 5,C 32,C 31) 112.67 -0.015482 0.30 112.97 |
|
214. A(C 28,C 33,C 32) 114.29 0.002358 0.20 114.49 |
|
215. A(C 2,C 33,C 32) 106.72 -0.005252 0.02 106.74 |
|
216. A(C 2,C 33,C 28) 107.48 -0.000691 0.15 107.63 |
|
217. A(C 32,C 33,H 70) 107.86 -0.000931 -0.18 107.68 |
|
218. A(C 28,C 33,H 70) 106.99 0.000570 -0.12 106.87 |
|
219. A(C 2,C 33,H 70) 113.69 0.004235 -0.05 113.64 |
|
220. A(C 35,C 34,C 36) 117.82 -0.003034 0.12 117.94 |
|
221. A(C 31,C 34,C 36) 121.25 -0.001096 0.00 121.25 |
|
222. A(C 31,C 34,C 35) 120.93 0.004138 -0.14 120.80 |
|
223. A(C 10,C 35,C 34) 121.93 0.007229 -0.28 121.65 |
|
224. A(C 6,C 35,C 34) 113.41 -0.015613 0.57 113.97 |
|
225. A(C 6,C 35,C 10) 123.78 0.008012 -0.08 123.70 |
|
226. A(C 37,C 36,C 41) 120.17 0.000435 -0.08 120.09 |
|
227. A(C 34,C 36,C 41) 119.92 0.000273 0.09 120.00 |
|
228. A(C 34,C 36,C 37) 119.80 -0.000833 0.01 119.81 |
|
229. A(C 36,C 37,C 38) 119.54 -0.000248 0.16 119.69 |
|
230. A(C 11,C 37,C 38) 120.45 -0.000282 -0.10 120.35 |
|
231. A(C 11,C 37,C 36) 120.01 0.000529 -0.05 119.97 |
|
232. A(C 37,C 38,C 39) 119.78 -0.000381 -0.05 119.74 |
|
233. A(C 14,C 38,C 39) 119.08 0.000630 -0.03 119.06 |
|
234. A(C 14,C 38,C 37) 121.12 -0.000259 0.09 121.20 |
|
235. A(C 38,C 39,C 40) 119.75 0.000182 -0.06 119.69 |
|
236. A(C 17,C 39,C 40) 120.41 0.000073 0.06 120.47 |
|
237. A(C 17,C 39,C 38) 119.81 -0.000267 0.01 119.82 |
|
238. A(C 39,C 40,C 41) 120.10 0.000974 0.04 120.14 |
|
239. A(C 20,C 40,C 41) 119.92 0.000719 0.01 119.93 |
|
240. A(C 20,C 40,C 39) 119.89 -0.001701 -0.04 119.85 |
|
241. A(C 40,C 41,C 42) 120.72 -0.000300 -0.01 120.71 |
|
242. A(C 36,C 41,C 42) 118.82 0.001199 0.00 118.82 |
|
243. A(C 36,C 41,C 40) 120.40 -0.000945 0.01 120.41 |
|
244. A(C 30,C 42,C 41) 121.87 0.001634 -0.02 121.85 |
|
245. A(C 22,C 42,C 41) 118.30 -0.000542 0.01 118.31 |
|
246. A(C 22,C 42,C 30) 119.79 -0.001108 0.02 119.80 |
|
247. D(C 2,C 1,C 0,C 27) -4.29 0.000048 -0.49 -4.78 |
|
248. D(H 44,C 1,C 0,C 27) 175.47 0.000735 -0.10 175.37 |
|
249. D(H 44,C 1,C 0,H 43) -4.80 -0.000691 0.27 -4.53 |
|
250. D(C 2,C 1,C 0,H 43) 175.44 -0.001378 -0.12 175.32 |
|
251. D(C 3,C 2,C 1,H 44) -10.46 0.003264 -1.02 -11.48 |
|
252. D(C 33,C 2,C 1,C 0) 39.96 0.001885 -0.15 39.81 |
|
253. D(C 33,C 2,C 1,H 44) -139.81 0.001224 -0.53 -140.34 |
|
254. D(H 45,C 2,C 1,H 44) 109.50 0.001605 -0.89 108.61 |
|
255. D(H 45,C 2,C 1,C 0) -70.73 0.002266 -0.51 -71.24 |
|
256. D(C 3,C 2,C 1,C 0) 169.31 0.003925 -0.64 168.67 |
|
257. D(H 46,C 3,C 2,C 33) 163.49 -0.003551 -0.10 163.39 |
|
258. D(C 4,C 3,C 2,C 33) -72.93 -0.004673 -0.23 -73.17 |
|
259. D(C 4,C 3,C 2,C 1) 158.04 -0.004972 -0.16 157.87 |
|
260. D(H 47,C 3,C 2,C 33) 44.20 -0.003393 -0.09 44.11 |
|
261. D(H 46,C 3,C 2,C 1) 34.46 -0.003850 -0.03 34.43 |
|
262. D(H 47,C 3,C 2,H 45) 154.25 -0.004520 -0.02 154.22 |
|
263. D(C 4,C 3,C 2,H 45) 37.11 -0.005800 -0.17 36.95 |
|
264. D(H 47,C 3,C 2,C 1) -84.83 -0.003692 -0.02 -84.85 |
|
265. D(H 46,C 3,C 2,H 45) -86.46 -0.004678 -0.03 -86.49 |
|
266. D(H 48,C 4,C 3,C 2) -74.95 -0.003063 -0.61 -75.56 |
|
267. D(C 5,C 4,C 3,C 2) 54.46 0.003846 -0.68 53.78 |
|
268. D(H 48,C 4,C 3,H 47) 164.24 -0.004521 -0.59 163.65 |
|
269. D(H 49,C 4,C 3,C 2) 164.36 -0.005984 0.00 164.36 |
|
270. D(H 49,C 4,C 3,H 46) -75.52 -0.007108 0.16 -75.36 |
|
271. D(H 49,C 4,C 3,H 47) 43.54 -0.007443 0.02 43.56 |
|
272. D(C 5,C 4,C 3,H 46) 174.58 0.002723 -0.52 174.06 |
|
273. D(C 5,C 4,C 3,H 47) -66.36 0.002388 -0.66 -67.02 |
|
274. D(H 48,C 4,C 3,H 46) 45.18 -0.004186 -0.45 44.73 |
|
275. D(C 6,C 5,C 4,H 48) -84.92 -0.000762 0.21 -84.71 |
|
276. D(C 6,C 5,C 4,H 49) 33.62 0.000003 0.11 33.73 |
|
277. D(C 6,C 5,C 4,C 3) 147.16 -0.003032 -0.00 147.16 |
|
278. D(C 32,C 5,C 4,H 48) 100.75 0.000255 2.44 103.19 |
|
279. D(C 32,C 5,C 4,H 49) -140.72 0.001019 2.35 -138.37 |
|
280. D(C 32,C 5,C 4,C 3) -27.17 -0.002016 2.23 -24.94 |
|
281. D(C 35,C 6,C 5,C 4) 142.05 -0.013716 4.29 146.34 |
|
282. D(C 35,C 6,C 5,C 32) -43.42 -0.015408 2.04 -41.37 |
|
283. D(C 7,C 6,C 5,C 4) -28.67 -0.010272 5.16 -23.50 |
|
284. D(C 7,C 6,C 5,C 32) 145.86 -0.011965 2.92 148.78 |
|
285. D(H 51,C 7,C 6,C 35) 69.64 -0.000304 -0.06 69.58 |
|
286. D(H 50,C 7,C 6,C 5) 2.11 -0.000311 -1.08 1.03 |
|
287. D(C 8,C 7,C 6,C 35) -49.88 -0.001104 0.24 -49.64 |
|
288. D(C 8,C 7,C 6,C 5) 121.33 -0.003490 -0.60 120.73 |
|
289. D(H 51,C 7,C 6,C 5) -119.15 -0.002691 -0.90 -120.05 |
|
290. D(H 50,C 7,C 6,C 35) -169.10 0.002075 -0.24 -169.35 |
|
291. D(H 53,C 8,C 7,H 51) -171.16 -0.002972 1.56 -169.60 |
|
292. D(H 53,C 8,C 7,H 50) 70.38 -0.002601 1.69 72.08 |
|
293. D(H 52,C 8,C 7,H 51) 69.69 -0.002317 1.42 71.11 |
|
294. D(H 52,C 8,C 7,C 6) -168.94 0.002338 0.86 -168.09 |
|
295. D(H 52,C 8,C 7,H 50) -48.77 -0.001945 1.56 -47.21 |
|
296. D(C 9,C 8,C 7,H 51) -50.46 -0.001532 1.36 -49.10 |
|
297. D(H 53,C 8,C 7,C 6) -49.79 0.001683 0.99 -48.80 |
|
298. D(C 9,C 8,C 7,H 50) -168.92 -0.001161 1.50 -167.42 |
|
299. D(C 9,C 8,C 7,C 6) 70.91 0.003123 0.80 71.71 |
|
300. D(H 55,C 9,C 8,H 53) -56.73 -0.001928 -1.00 -57.72 |
|
301. D(H 55,C 9,C 8,C 7) -175.48 -0.003521 -0.79 -176.27 |
|
302. D(H 55,C 9,C 8,H 52) 61.93 -0.002386 -0.85 61.08 |
|
303. D(H 54,C 9,C 8,H 52) -54.26 -0.002160 -0.90 -55.15 |
|
304. D(H 54,C 9,C 8,H 53) -172.92 -0.001702 -1.04 -173.96 |
|
305. D(C 10,C 9,C 8,H 53) 70.01 -0.000337 -1.23 68.78 |
|
306. D(H 54,C 9,C 8,C 7) 68.33 -0.003295 -0.83 67.49 |
|
307. D(C 10,C 9,C 8,H 52) -171.33 -0.000796 -1.09 -172.41 |
|
308. D(C 10,C 9,C 8,C 7) -48.75 -0.001931 -1.02 -49.77 |
|
309. D(C 11,C 10,C 9,C 8) -172.97 -0.001845 0.84 -172.13 |
|
310. D(C 11,C 10,C 9,H 54) 69.67 0.000831 0.64 70.31 |
|
311. D(C 35,C 10,C 9,H 55) 129.82 -0.002560 0.80 130.62 |
|
312. D(C 35,C 10,C 9,C 8) 4.26 -0.004338 0.95 5.21 |
|
313. D(C 11,C 10,C 9,H 55) -47.41 -0.000067 0.69 -46.72 |
|
314. D(C 35,C 10,C 9,H 54) -113.10 -0.001662 0.75 -112.35 |
|
315. D(C 37,C 11,C 10,C 35) -14.59 -0.002258 0.01 -14.59 |
|
316. D(C 37,C 11,C 10,C 9) 162.60 -0.004813 0.05 162.65 |
|
317. D(C 12,C 11,C 10,C 35) -176.92 0.001928 -0.99 -177.92 |
|
318. D(C 12,C 11,C 10,C 9) 0.27 -0.000627 -0.95 -0.68 |
|
319. D(H 57,C 12,C 11,C 37) 137.85 0.000585 -0.91 136.94 |
|
320. D(H 57,C 12,C 11,C 10) -60.19 -0.004166 0.12 -60.07 |
|
321. D(H 56,C 12,C 11,C 37) -107.26 0.001064 -1.10 -108.36 |
|
322. D(H 56,C 12,C 11,C 10) 54.70 -0.003687 -0.06 54.64 |
|
323. D(C 13,C 12,C 11,C 37) 15.04 0.000914 -1.01 14.03 |
|
324. D(C 13,C 12,C 11,C 10) 177.00 -0.003837 0.02 177.02 |
|
325. D(H 59,C 13,C 12,H 56) -21.77 -0.000692 1.58 -20.19 |
|
326. D(H 58,C 13,C 12,H 57) -21.94 -0.000345 1.50 -20.44 |
|
327. D(H 58,C 13,C 12,H 56) -137.81 -0.000585 1.59 -136.22 |
|
328. D(H 58,C 13,C 12,C 11) 101.35 0.000322 1.41 102.76 |
|
329. D(H 59,C 13,C 12,C 11) -142.61 0.000215 1.41 -141.20 |
|
330. D(C 14,C 13,C 12,H 57) -142.86 -0.000121 1.26 -141.59 |
|
331. D(C 14,C 13,C 12,H 56) 101.27 -0.000362 1.35 102.63 |
|
332. D(H 59,C 13,C 12,H 57) 94.10 -0.000452 1.49 95.59 |
|
333. D(C 14,C 13,C 12,C 11) -19.57 0.000545 1.18 -18.39 |
|
334. D(C 38,C 14,C 13,H 58) -108.77 -0.001490 -1.05 -109.82 |
|
335. D(C 38,C 14,C 13,H 59) 136.52 -0.001683 -0.98 135.54 |
|
336. D(C 15,C 14,C 13,H 58) 69.48 -0.000965 -0.71 68.77 |
|
337. D(C 15,C 14,C 13,H 59) -45.23 -0.001158 -0.64 -45.87 |
|
338. D(C 38,C 14,C 13,C 12) 13.77 -0.001512 -0.87 12.91 |
|
339. D(C 15,C 14,C 13,C 12) -167.98 -0.000987 -0.52 -168.50 |
|
340. D(H 60,C 15,C 14,C 38) 179.12 0.000095 -0.06 179.07 |
|
341. D(H 60,C 15,C 14,C 13) 0.83 -0.000415 -0.39 0.44 |
|
342. D(C 16,C 15,C 14,C 38) -2.52 -0.000163 -0.16 -2.68 |
|
343. D(C 16,C 15,C 14,C 13) 179.19 -0.000673 -0.50 178.69 |
|
344. D(H 61,C 16,C 15,C 14) -178.15 -0.000097 0.15 -178.00 |
|
345. D(C 17,C 16,C 15,H 60) -178.60 -0.000240 -0.16 -178.77 |
|
346. D(C 17,C 16,C 15,C 14) 3.05 0.000027 -0.06 2.99 |
|
347. D(H 61,C 16,C 15,H 60) 0.20 -0.000365 0.05 0.25 |
|
348. D(C 39,C 17,C 16,H 61) -178.42 0.000167 0.03 -178.40 |
|
349. D(C 39,C 17,C 16,C 15) 0.38 0.000047 0.24 0.62 |
|
350. D(C 18,C 17,C 16,H 61) 3.64 0.000074 0.16 3.80 |
|
351. D(C 18,C 17,C 16,C 15) -177.55 -0.000046 0.37 -177.18 |
|
352. D(H 63,C 18,C 17,C 39) 150.29 -0.000605 1.21 151.50 |
|
353. D(H 62,C 18,C 17,C 39) -93.82 -0.000661 1.39 -92.43 |
|
354. D(H 62,C 18,C 17,C 16) 84.08 -0.000582 1.25 85.33 |
|
355. D(H 63,C 18,C 17,C 16) -31.82 -0.000526 1.08 -30.74 |
|
356. D(C 19,C 18,C 17,C 39) 28.79 -0.000264 1.19 29.97 |
|
357. D(C 19,C 18,C 17,C 16) -153.32 -0.000186 1.05 -152.27 |
|
358. D(H 65,C 19,C 18,H 63) 81.11 0.000799 -2.05 79.06 |
|
359. D(H 65,C 19,C 18,C 17) -157.74 0.000390 -1.99 -159.73 |
|
360. D(H 64,C 19,C 18,H 63) -35.80 0.000887 -2.15 -37.96 |
|
361. D(H 64,C 19,C 18,H 62) -152.81 0.000869 -2.26 -155.07 |
|
362. D(H 64,C 19,C 18,C 17) 85.34 0.000477 -2.09 83.25 |
|
363. D(C 20,C 19,C 18,H 63) -156.31 0.001171 -2.07 -158.38 |
|
364. D(H 65,C 19,C 18,H 62) -35.89 0.000782 -2.15 -38.04 |
|
365. D(C 20,C 19,C 18,H 62) 86.68 0.001154 -2.17 84.51 |
|
366. D(C 20,C 19,C 18,C 17) -35.16 0.000762 -2.01 -37.17 |
|
367. D(C 40,C 20,C 19,H 65) 147.60 -0.000121 1.72 149.31 |
|
368. D(C 40,C 20,C 19,H 64) -96.65 -0.000119 1.88 -94.78 |
|
369. D(C 40,C 20,C 19,C 18) 24.64 -0.000348 1.76 26.40 |
|
370. D(C 21,C 20,C 19,H 65) -35.64 -0.000208 1.72 -33.93 |
|
371. D(C 21,C 20,C 19,H 64) 80.10 -0.000206 1.87 81.98 |
|
372. D(C 21,C 20,C 19,C 18) -158.60 -0.000435 1.76 -156.84 |
|
373. D(C 22,C 21,C 20,C 19) -178.40 -0.000626 0.41 -177.99 |
|
374. D(H 66,C 21,C 20,C 40) 178.73 -0.000510 0.32 179.05 |
|
375. D(H 66,C 21,C 20,C 19) 1.92 -0.000450 0.33 2.24 |
|
376. D(C 22,C 21,C 20,C 40) -1.59 -0.000686 0.40 -1.18 |
|
377. D(C 42,C 22,C 21,H 66) -174.15 0.000552 0.26 -173.89 |
|
378. D(C 42,C 22,C 21,C 20) 6.16 0.000726 0.17 6.34 |
|
379. D(C 23,C 22,C 21,H 66) 8.32 0.001035 0.05 8.37 |
|
380. D(C 23,C 22,C 21,C 20) -171.37 0.001209 -0.03 -171.40 |
|
381. D(H 67,C 23,C 22,C 42) -179.58 0.000207 -0.50 -180.09 |
|
382. D(H 67,C 23,C 22,C 21) -2.08 -0.000290 -0.30 -2.38 |
|
383. D(C 24,C 23,C 22,C 42) -2.65 -0.000807 0.51 -2.14 |
|
384. D(C 24,C 23,C 22,C 21) 174.85 -0.001304 0.72 175.57 |
|
385. D(C 29,C 24,C 23,H 67) -175.26 0.000149 0.86 -174.39 |
|
386. D(C 29,C 24,C 23,C 22) 7.81 0.001171 -0.13 7.69 |
|
387. D(C 25,C 24,C 23,H 67) 7.74 0.001153 0.45 8.18 |
|
388. D(C 25,C 24,C 23,C 22) -169.19 0.002175 -0.54 -169.74 |
|
389. D(H 68,C 25,C 24,C 29) 176.27 -0.000669 0.37 176.64 |
|
390. D(H 68,C 25,C 24,C 23) -6.73 -0.001695 0.79 -5.95 |
|
391. D(C 26,C 25,C 24,C 29) -4.98 -0.001491 0.56 -4.42 |
|
392. D(C 26,C 25,C 24,C 23) 172.02 -0.002518 0.98 172.99 |
|
393. D(H 69,C 26,C 25,H 68) 4.14 0.000810 -0.09 4.05 |
|
394. D(H 69,C 26,C 25,C 24) -174.58 0.001653 -0.29 -174.87 |
|
395. D(C 27,C 26,C 25,H 68) -175.30 0.000420 0.06 -175.24 |
|
396. D(C 27,C 26,C 25,C 24) 5.98 0.001263 -0.14 5.85 |
|
397. D(C 28,C 27,C 26,H 69) -179.39 0.000014 -0.30 -179.69 |
|
398. D(C 28,C 27,C 26,C 25) 0.05 0.000397 -0.45 -0.39 |
|
399. D(C 0,C 27,C 26,H 69) -2.41 0.000547 -0.78 -3.19 |
|
400. D(C 0,C 27,C 26,C 25) 177.03 0.000930 -0.92 176.11 |
|
401. D(C 28,C 27,C 0,H 43) 165.18 0.000348 0.10 165.27 |
|
402. D(C 28,C 27,C 0,C 1) -15.08 -0.001018 0.46 -14.63 |
|
403. D(C 26,C 27,C 0,H 43) -11.80 -0.000224 0.58 -11.22 |
|
404. D(C 26,C 27,C 0,C 1) 167.94 -0.001590 0.94 168.88 |
|
405. D(C 33,C 28,C 27,C 26) 173.10 0.000354 -0.17 172.93 |
|
406. D(C 33,C 28,C 27,C 0) -3.91 -0.000255 0.33 -3.58 |
|
407. D(C 29,C 28,C 27,C 26) -7.13 -0.001828 0.60 -6.53 |
|
408. D(C 29,C 28,C 27,C 0) 175.86 -0.002437 1.10 176.96 |
|
409. D(C 30,C 29,C 28,C 33) 14.31 0.001206 0.22 14.52 |
|
410. D(C 30,C 29,C 28,C 27) -165.46 0.003368 -0.55 -166.02 |
|
411. D(C 24,C 29,C 28,C 33) -172.28 -0.000612 0.59 -171.69 |
|
412. D(C 24,C 29,C 28,C 27) 7.95 0.001550 -0.18 7.77 |
|
413. D(C 30,C 29,C 24,C 25) 171.54 -0.001696 -0.04 171.51 |
|
414. D(C 30,C 29,C 24,C 23) -5.54 -0.000776 -0.42 -5.95 |
|
415. D(C 28,C 29,C 24,C 25) -1.91 0.000254 -0.40 -2.31 |
|
416. D(C 28,C 29,C 24,C 23) -178.99 0.001174 -0.78 -179.78 |
|
417. D(C 42,C 30,C 29,C 28) 171.37 -0.002147 0.95 172.32 |
|
418. D(C 42,C 30,C 29,C 24) -1.90 -0.000186 0.57 -1.33 |
|
419. D(C 31,C 30,C 29,C 28) 1.38 -0.001474 0.79 2.17 |
|
420. D(C 31,C 30,C 29,C 24) -171.89 0.000487 0.41 -171.48 |
|
421. D(C 34,C 31,C 30,C 42) -3.39 -0.001057 -0.09 -3.48 |
|
422. D(C 34,C 31,C 30,C 29) 166.51 -0.001496 0.06 166.57 |
|
423. D(C 32,C 31,C 30,C 42) -176.08 -0.000539 -0.78 -176.86 |
|
424. D(C 32,C 31,C 30,C 29) -6.18 -0.000978 -0.64 -6.82 |
|
425. D(C 33,C 32,C 31,C 34) -177.46 0.003168 -1.22 -178.68 |
|
426. D(C 33,C 32,C 31,C 30) -5.08 0.002309 -0.53 -5.62 |
|
427. D(C 5,C 32,C 31,C 34) -14.61 0.000228 0.31 -14.30 |
|
428. D(C 5,C 32,C 31,C 30) 157.77 -0.000631 0.99 158.76 |
|
429. D(C 33,C 32,C 5,C 6) -162.22 0.002550 0.17 -162.05 |
|
430. D(C 33,C 32,C 5,C 4) 12.12 0.000463 -2.14 9.98 |
|
431. D(C 31,C 32,C 5,C 6) 35.55 0.006862 -1.18 34.37 |
|
432. D(C 31,C 32,C 5,C 4) -150.10 0.004776 -3.50 -153.60 |
|
433. D(H 70,C 33,C 32,C 5) 99.83 0.005509 0.13 99.96 |
|
434. D(C 28,C 33,C 32,C 31) 19.50 -0.000804 1.58 21.08 |
|
435. D(C 28,C 33,C 32,C 5) -141.35 0.007034 -0.04 -141.39 |
|
436. D(C 2,C 33,C 32,C 5) -22.69 0.004000 0.28 -22.41 |
|
437. D(H 70,C 33,C 28,C 29) 95.36 0.000617 -1.67 93.70 |
|
438. D(H 70,C 33,C 28,C 27) -84.86 -0.001514 -0.89 -85.76 |
|
439. D(C 32,C 33,C 28,C 29) -23.96 -0.000033 -1.46 -25.42 |
|
440. D(C 32,C 33,C 28,C 27) 155.82 -0.002165 -0.69 155.13 |
|
441. D(C 2,C 33,C 28,C 29) -142.18 0.005590 -1.72 -143.90 |
|
442. D(C 2,C 33,C 28,C 27) 37.60 0.003459 -0.94 36.65 |
|
443. D(H 70,C 33,C 2,H 45) 179.75 0.000734 0.85 180.60 |
|
444. D(H 70,C 33,C 2,C 3) -66.77 -0.002559 0.87 -65.91 |
|
445. D(H 70,C 33,C 2,C 1) 64.51 0.000119 0.79 65.29 |
|
446. D(C 32,C 33,C 2,H 45) -61.47 -0.001444 0.59 -60.88 |
|
447. D(C 32,C 33,C 2,C 3) 52.01 -0.004736 0.61 52.61 |
|
448. D(C 2,C 33,C 32,C 31) 138.15 -0.003838 1.91 140.06 |
|
449. D(C 32,C 33,C 2,C 1) -176.71 -0.002059 0.53 -176.19 |
|
450. D(C 28,C 33,C 2,H 45) 61.55 -0.002023 0.94 62.48 |
|
451. D(C 28,C 33,C 2,C 3) 175.02 -0.005316 0.95 175.97 |
|
452. D(H 70,C 33,C 32,C 31) -99.33 -0.002329 1.76 -97.57 |
|
453. D(C 28,C 33,C 2,C 1) -53.70 -0.002638 0.87 -52.83 |
|
454. D(C 36,C 34,C 31,C 32) -179.37 0.000692 0.48 -178.89 |
|
455. D(C 36,C 34,C 31,C 30) 8.07 0.001664 -0.23 7.83 |
|
456. D(C 35,C 34,C 31,C 32) 0.16 0.001902 0.47 0.63 |
|
457. D(C 35,C 34,C 31,C 30) -172.41 0.002874 -0.24 -172.65 |
|
458. D(C 10,C 35,C 34,C 31) -174.11 0.001396 -1.09 -175.20 |
|
459. D(C 6,C 35,C 34,C 36) 175.05 0.001092 -0.07 174.99 |
|
460. D(C 6,C 35,C 34,C 31) -4.49 -0.000085 -0.04 -4.53 |
|
461. D(C 34,C 35,C 10,C 11) 4.13 -0.001048 1.12 5.24 |
|
462. D(C 34,C 35,C 10,C 9) -173.22 0.001002 1.10 -172.13 |
|
463. D(C 6,C 35,C 10,C 11) -164.40 0.003054 -0.15 -164.55 |
|
464. D(C 6,C 35,C 10,C 9) 18.25 0.005104 -0.17 18.08 |
|
465. D(C 34,C 35,C 6,C 7) -162.68 0.001454 -1.64 -164.32 |
|
466. D(C 34,C 35,C 6,C 5) 25.67 0.005026 -1.10 24.57 |
|
467. D(C 10,C 35,C 6,C 7) 6.72 -0.000220 -0.59 6.13 |
|
468. D(C 10,C 35,C 34,C 36) 5.43 0.002574 -1.12 4.31 |
|
469. D(C 10,C 35,C 6,C 5) -164.93 0.003352 -0.05 -164.99 |
|
470. D(C 41,C 36,C 34,C 35) 171.61 -0.002694 0.55 172.16 |
|
471. D(C 41,C 36,C 34,C 31) -8.85 -0.001488 0.54 -8.31 |
|
472. D(C 37,C 36,C 34,C 35) -4.43 -0.000636 0.08 -4.35 |
|
473. D(C 37,C 36,C 34,C 31) 175.11 0.000570 0.07 175.19 |
|
474. D(C 38,C 37,C 36,C 34) 174.21 -0.001851 0.52 174.73 |
|
475. D(C 11,C 37,C 36,C 41) 178.10 -0.000605 0.53 178.63 |
|
476. D(C 11,C 37,C 36,C 34) -5.88 -0.002676 0.99 -4.88 |
|
477. D(C 38,C 37,C 11,C 12) -3.01 -0.001299 0.47 -2.54 |
|
478. D(C 38,C 37,C 11,C 10) -164.45 0.003464 -0.59 -165.03 |
|
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000466 0.00 177.08 |
|
480. D(C 38,C 37,C 36,C 41) -1.82 0.000219 0.06 -1.76 |
|
481. D(C 36,C 37,C 11,C 10) 15.64 0.004297 -1.06 14.58 |
|
482. D(C 39,C 38,C 37,C 36) -2.82 -0.000121 0.14 -2.67 |
|
483. D(C 39,C 38,C 37,C 11) 177.27 0.000707 -0.32 176.95 |
|
484. D(C 14,C 38,C 37,C 36) 175.85 -0.000625 0.37 176.22 |
|
485. D(C 14,C 38,C 37,C 11) -4.07 0.000203 -0.09 -4.16 |
|
486. D(C 39,C 38,C 14,C 15) -1.36 0.000156 0.20 -1.16 |
|
487. D(C 39,C 38,C 14,C 13) 176.86 0.000685 0.55 177.41 |
|
488. D(C 37,C 38,C 14,C 15) 179.97 0.000670 -0.03 179.94 |
|
489. D(C 37,C 38,C 14,C 13) -1.81 0.001198 0.32 -1.49 |
|
490. D(C 40,C 39,C 38,C 14) -173.18 0.000305 -0.35 -173.53 |
|
491. D(C 17,C 39,C 38,C 37) -176.59 -0.000571 0.20 -176.39 |
|
492. D(C 17,C 39,C 38,C 14) 4.72 -0.000066 -0.03 4.69 |
|
493. D(C 40,C 39,C 17,C 18) -8.48 -0.000353 0.00 -8.47 |
|
494. D(C 40,C 39,C 17,C 16) 173.64 -0.000405 0.13 173.78 |
|
495. D(C 38,C 39,C 17,C 18) 173.64 0.000018 -0.32 173.31 |
|
496. D(C 40,C 39,C 38,C 37) 5.51 -0.000200 -0.12 5.38 |
|
497. D(C 38,C 39,C 17,C 16) -4.24 -0.000034 -0.19 -4.44 |
|
498. D(C 41,C 40,C 20,C 21) -4.21 -0.000203 -0.50 -4.71 |
|
499. D(C 41,C 40,C 20,C 19) 172.53 -0.000330 -0.50 172.04 |
|
500. D(C 39,C 40,C 20,C 21) 179.13 -0.000083 -0.59 178.54 |
|
501. D(C 39,C 40,C 20,C 19) -4.13 -0.000210 -0.58 -4.71 |
|
502. D(C 41,C 40,C 39,C 38) -3.59 0.000342 -0.10 -3.70 |
|
503. D(C 41,C 40,C 39,C 17) 178.52 0.000722 -0.43 178.08 |
|
504. D(C 20,C 40,C 39,C 38) 173.06 0.000212 -0.01 173.05 |
|
505. D(C 20,C 40,C 39,C 17) -4.83 0.000592 -0.34 -5.17 |
|
506. D(C 42,C 41,C 40,C 39) -178.01 0.000715 0.11 -177.90 |
|
507. D(C 42,C 41,C 40,C 20) 5.33 0.000926 0.03 5.36 |
|
508. D(C 36,C 41,C 40,C 39) -1.06 -0.000254 0.30 -0.76 |
|
509. D(C 36,C 41,C 40,C 20) -177.71 -0.000043 0.21 -177.50 |
|
510. D(C 42,C 41,C 36,C 37) -179.21 -0.001064 -0.09 -179.31 |
|
511. D(C 42,C 41,C 36,C 34) 4.77 0.001053 -0.57 4.20 |
|
512. D(C 40,C 41,C 36,C 37) 3.77 -0.000069 -0.28 3.49 |
|
513. D(C 40,C 41,C 36,C 34) -172.25 0.002048 -0.75 -173.00 |
|
514. D(C 30,C 42,C 41,C 36) -0.17 -0.000278 0.27 0.10 |
|
515. D(C 22,C 42,C 41,C 40) -0.73 -0.000831 0.55 -0.18 |
|
516. D(C 22,C 42,C 41,C 36) -177.74 0.000187 0.37 -177.37 |
|
517. D(C 41,C 42,C 30,C 31) -0.43 0.000578 0.05 -0.37 |
|
518. D(C 41,C 42,C 30,C 29) -170.43 0.001063 -0.08 -170.51 |
|
519. D(C 22,C 42,C 30,C 31) 177.10 0.000122 -0.04 177.06 |
|
520. D(C 22,C 42,C 30,C 29) 7.10 0.000607 -0.17 6.92 |
|
521. D(C 41,C 42,C 22,C 23) 172.66 -0.000465 -0.46 172.20 |
|
522. D(C 41,C 42,C 22,C 21) -4.89 0.000035 -0.63 -5.52 |
|
523. D(C 30,C 42,C 22,C 23) -4.95 -0.000080 -0.37 -5.33 |
|
524. D(C 30,C 42,C 41,C 40) 176.83 -0.001295 0.46 177.29 |
|
525. D(C 30,C 42,C 22,C 21) 177.50 0.000420 -0.55 176.95 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 45 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.885021 -2.283152 4.573065 |
|
C 5.805996 -1.838695 3.316852 |
|
C 7.035276 -1.283259 2.665048 |
|
C 6.941321 -1.047823 1.165820 |
|
C 7.994252 -0.012875 0.768322 |
|
C 9.351625 -0.507928 1.286735 |
|
C 10.471401 -0.222814 0.576680 |
|
C 10.513154 0.092838 -0.909738 |
|
C 11.126992 1.494765 -0.983475 |
|
C 12.609348 1.379347 -0.633615 |
|
C 12.826204 0.602168 0.637059 |
|
C 14.056426 0.496795 1.246351 |
|
C 15.205936 1.190667 0.569603 |
|
C 16.555911 1.132900 1.282833 |
|
C 16.503601 0.781994 2.739527 |
|
C 17.651560 0.950589 3.484513 |
|
C 17.666404 0.671152 4.844055 |
|
C 16.548098 0.160112 5.466749 |
|
C 16.578976 -0.070045 6.949329 |
|
C 15.647046 -1.187434 7.403202 |
|
C 14.352059 -1.242389 6.645096 |
|
C 13.270121 -1.834468 7.217662 |
|
C 12.029311 -1.955850 6.536797 |
|
C 10.894017 -2.400535 7.197976 |
|
C 9.655906 -2.432476 6.554427 |
|
C 8.452206 -2.675692 7.262108 |
|
C 7.244488 -2.562298 6.641623 |
|
C 7.172470 -2.320362 5.251230 |
|
C 8.336667 -2.190695 4.522109 |
|
C 9.598144 -2.159262 5.158304 |
|
C 10.754758 -1.738230 4.461042 |
|
C 10.648953 -1.284557 3.082790 |
|
C 9.441635 -1.394497 2.397675 |
|
C 8.274259 -2.092752 3.023469 |
|
C 11.784762 -0.594112 2.518704 |
|
C 11.703675 0.009503 1.247384 |
|
C 13.013928 -0.510129 3.216576 |
|
C 14.132751 0.081751 2.596928 |
|
C 15.345402 0.268178 3.345824 |
|
C 15.387907 -0.091481 4.713069 |
|
C 14.259394 -0.745622 5.311569 |
|
C 13.097921 -0.956168 4.569955 |
|
C 11.951744 -1.565999 5.166957 |
|
H 5.016855 -2.624649 5.117488 |
|
H 4.885898 -1.862587 2.752624 |
|
H 7.266364 -0.306409 3.130265 |
|
H 5.919833 -0.738530 0.932150 |
|
H 7.164801 -1.951910 0.594099 |
|
H 7.728573 1.002618 1.042908 |
|
H 8.107000 -0.062373 -0.313532 |
|
H 9.522801 0.085742 -1.360458 |
|
H 11.128577 -0.613862 -1.467382 |
|
H 11.033107 1.945686 -1.975648 |
|
H 10.601359 2.133969 -0.272165 |
|
H 13.099009 0.817243 -1.443170 |
|
H 13.076338 2.365229 -0.608342 |
|
H 14.909598 2.237123 0.440753 |
|
H 15.329259 0.774556 -0.434817 |
|
H 17.202627 0.392349 0.798408 |
|
H 17.053704 2.099586 1.167659 |
|
H 18.542315 1.332582 3.004857 |
|
H 18.567536 0.840833 5.416573 |
|
H 16.313773 0.865559 7.454481 |
|
H 17.603052 -0.313371 7.244190 |
|
H 16.152353 -2.151907 7.272987 |
|
H 15.432848 -1.079050 8.468576 |
|
H 13.336471 -2.227637 8.223169 |
|
H 10.962803 -2.694913 8.235873 |
|
H 8.515632 -2.935874 8.308738 |
|
H 6.324188 -2.666536 7.198377 |
|
H 8.254991 -3.124139 2.636550 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.121078 -4.314532 8.641841 |
|
1 C 6.0000 0 12.011 10.971742 -3.474631 6.267941 |
|
2 C 6.0000 0 12.011 13.294746 -2.425008 5.036210 |
|
3 C 6.0000 0 12.011 13.117196 -1.980099 2.203081 |
|
4 C 6.0000 0 12.011 15.106947 -0.024329 1.451918 |
|
5 C 6.0000 0 12.011 17.672009 -0.959845 2.431576 |
|
6 C 6.0000 0 12.011 19.788081 -0.421057 1.089768 |
|
7 C 6.0000 0 12.011 19.866982 0.175437 -1.719156 |
|
8 C 6.0000 0 12.011 21.026968 2.824696 -1.858499 |
|
9 C 6.0000 0 12.011 23.828214 2.606589 -1.197359 |
|
10 C 6.0000 0 12.011 24.238014 1.137933 1.203866 |
|
11 C 6.0000 0 12.011 26.562795 0.938806 2.355263 |
|
12 C 6.0000 0 12.011 28.735055 2.250034 1.076394 |
|
13 C 6.0000 0 12.011 31.286137 2.140870 2.424203 |
|
14 C 6.0000 0 12.011 31.187287 1.477754 5.176955 |
|
15 C 6.0000 0 12.011 33.356613 1.796353 6.584775 |
|
16 C 6.0000 0 12.011 33.384665 1.268294 9.153937 |
|
17 C 6.0000 0 12.011 31.271373 0.302568 10.330659 |
|
18 C 6.0000 0 12.011 31.329724 -0.132366 13.132329 |
|
19 C 6.0000 0 12.011 29.568633 -2.243925 13.990025 |
|
20 C 6.0000 0 12.011 27.121461 -2.347775 12.557412 |
|
21 C 6.0000 0 12.011 25.076895 -3.466643 13.639404 |
|
22 C 6.0000 0 12.011 22.732103 -3.696021 12.352755 |
|
23 C 6.0000 0 12.011 20.586709 -4.536354 13.602203 |
|
24 C 6.0000 0 12.011 18.247018 -4.596713 12.386072 |
|
25 C 6.0000 0 12.011 15.972354 -5.056325 13.723396 |
|
26 C 6.0000 0 12.011 13.690098 -4.842041 12.550848 |
|
27 C 6.0000 0 12.011 13.554005 -4.384849 9.923387 |
|
28 C 6.0000 0 12.011 15.754018 -4.139813 8.545548 |
|
29 C 6.0000 0 12.011 18.137864 -4.080414 9.747782 |
|
30 C 6.0000 0 12.011 20.323548 -3.284779 8.430147 |
|
31 C 6.0000 0 12.011 20.123604 -2.427460 5.825630 |
|
32 C 6.0000 0 12.011 17.842104 -2.635217 4.530950 |
|
33 C 6.0000 0 12.011 15.636083 -3.954728 5.713529 |
|
34 C 6.0000 0 12.011 22.269973 -1.122709 4.759660 |
|
35 C 6.0000 0 12.011 22.116740 0.017958 2.357214 |
|
36 C 6.0000 0 12.011 24.592760 -0.964003 6.078448 |
|
37 C 6.0000 0 12.011 26.707028 0.154487 4.907483 |
|
38 C 6.0000 0 12.011 28.998607 0.506783 6.322691 |
|
39 C 6.0000 0 12.011 29.078930 -0.172875 8.906410 |
|
40 C 6.0000 0 12.011 26.946349 -1.409021 10.037410 |
|
41 C 6.0000 0 12.011 24.751483 -1.806896 8.635964 |
|
42 C 6.0000 0 12.011 22.585523 -2.959310 9.764133 |
|
43 H 1.0000 0 1.008 9.480481 -4.959868 9.670652 |
|
44 H 1.0000 0 1.008 9.233009 -3.519779 5.201705 |
|
45 H 1.0000 0 1.008 13.731439 -0.579029 5.915344 |
|
46 H 1.0000 0 1.008 11.186862 -1.395620 1.761508 |
|
47 H 1.0000 0 1.008 13.539511 -3.688575 1.122684 |
|
48 H 1.0000 0 1.008 14.604887 1.894674 1.970811 |
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49 H 1.0000 0 1.008 15.320009 -0.117868 -0.592490 |
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50 H 1.0000 0 1.008 17.995486 0.162029 -2.570893 |
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51 H 1.0000 0 1.008 21.029963 -1.160030 -2.772950 |
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52 H 1.0000 0 1.008 20.849550 3.676813 -3.733433 |
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53 H 1.0000 0 1.008 20.033665 4.032617 -0.514318 |
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54 H 1.0000 0 1.008 24.753540 1.544366 -2.727196 |
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55 H 1.0000 0 1.008 24.710697 4.469635 -1.149600 |
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56 H 1.0000 0 1.008 28.175057 4.227550 0.832903 |
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57 H 1.0000 0 1.008 28.968100 1.463700 -0.821684 |
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58 H 1.0000 0 1.008 32.508253 0.741432 1.508772 |
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59 H 1.0000 0 1.008 32.226830 3.967642 2.206555 |
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60 H 1.0000 0 1.008 35.039898 2.518215 5.678357 |
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61 H 1.0000 0 1.008 35.087558 1.588945 10.235839 |
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62 H 1.0000 0 1.008 30.828563 1.635670 14.086927 |
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63 H 1.0000 0 1.008 33.264948 -0.592185 13.689536 |
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64 H 1.0000 0 1.008 30.523523 -4.066516 13.743954 |
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65 H 1.0000 0 1.008 29.163856 -2.039109 16.003289 |
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66 H 1.0000 0 1.008 25.202278 -4.209624 15.539538 |
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67 H 1.0000 0 1.008 20.716695 -5.092647 15.563545 |
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68 H 1.0000 0 1.008 16.092213 -5.547997 15.701239 |
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69 H 1.0000 0 1.008 11.950983 -5.039023 13.602960 |
|
70 H 1.0000 0 1.008 15.599673 -5.903767 4.982357 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:47.458 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.11385805407810 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.4483499 -0.108448E+03 0.122E-01 1.44 0.0 T |
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2 -108.4483526 -0.271214E-05 0.723E-02 1.44 1.0 T |
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3 -108.4482708 0.818656E-04 0.295E-02 1.44 1.0 T |
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4 -108.4483585 -0.877708E-04 0.385E-03 1.44 3.1 T |
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5 -108.4483594 -0.908547E-06 0.130E-03 1.44 9.2 T |
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6 -108.4483595 -0.509614E-07 0.703E-04 1.44 16.9 T |
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7 -108.4483595 -0.969102E-08 0.341E-04 1.44 34.8 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6504529 -17.6997 |
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... ... ... ... |
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94 2.0000 -0.3845394 -10.4639 |
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95 2.0000 -0.3809250 -10.3655 |
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96 2.0000 -0.3767812 -10.2527 |
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97 2.0000 -0.3663566 -9.9691 |
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98 2.0000 -0.3645507 -9.9199 |
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99 2.0000 -0.3559380 -9.6856 |
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100 2.0000 -0.3328460 -9.0572 (HOMO) |
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101 -0.2798440 -7.6149 (LUMO) |
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102 -0.2447674 -6.6605 |
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103 -0.2407733 -6.5518 |
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104 -0.2303337 -6.2677 |
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105 -0.2206200 -6.0034 |
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... ... ... |
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200 0.7526431 20.4805 |
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------------------------------------------------------------- |
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HL-Gap 0.0530021 Eh 1.4423 eV |
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Fermi-level -0.3063450 Eh -8.3361 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.160 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.395%) |
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Dispersion ... 0 min, 0.002 sec ( 1.043%) |
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classical contributions ... 0 min, 0.000 sec ( 0.221%) |
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integral evaluation ... 0 min, 0.025 sec ( 15.299%) |
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iterations ... 0 min, 0.053 sec ( 33.188%) |
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molecular gradient ... 0 min, 0.079 sec ( 49.304%) |
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printout ... 0 min, 0.001 sec ( 0.540%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.526774371787 Eh :: |
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:: gradient norm 0.110593621944 Eh/a0 :: |
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:: HOMO-LUMO gap 1.442259493775 eV :: |
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::.................................................:: |
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:: SCC energy -108.448359496870 Eh :: |
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:: -> isotropic ES 0.005770496078 Eh :: |
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:: -> anisotropic ES 0.012376325379 Eh :: |
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:: -> anisotropic XC 0.047463995725 Eh :: |
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:: -> dispersion -0.113401543262 Eh :: |
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:: repulsion energy 1.921710457650 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.526774371787 Eh | |
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| GRADIENT NORM 0.110593621944 Eh/α | |
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| HOMO-LUMO GAP 1.442259493775 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:47.651 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.193 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.191 sec |
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* ratio c/w: 0.991 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.161 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.159 sec |
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* ratio c/w: 0.989 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.526774371790 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.526774372 Eh |
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Current gradient norm .... 0.110593622 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.017778969 |
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Lowest eigenvalues of augmented Hessian: |
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-1.496920734 -0.017359425 0.000250758 0.006878422 0.009731238 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
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Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.913076157 |
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Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0561140433 RMS(Int)= 0.3871825863 |
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Iter 1: RMS(Cart)= 0.0011871532 RMS(Int)= 0.0003985861 |
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Iter 2: RMS(Cart)= 0.0000503351 RMS(Int)= 0.0000162263 |
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Iter 3: RMS(Cart)= 0.0000028461 RMS(Int)= 0.0000010248 |
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Iter 4: RMS(Cart)= 0.0000001479 RMS(Int)= 0.0000000583 |
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Iter 5: RMS(Cart)= 0.0000000091 RMS(Int)= 0.0000000033 |
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done |
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Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0055814099 0.0000050000 NO |
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RMS gradient 0.0030748058 0.0001000000 NO |
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MAX gradient 0.0310796826 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0885124535 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0045 Max(Angles) 0.79 |
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Max(Dihed) 5.07 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3349 0.004335 0.0004 1.3353 |
|
2. B(C 2,C 1) 1.4982 0.002524 0.0001 1.4983 |
|
3. B(C 3,C 2) 1.5205 0.001293 -0.0007 1.5198 |
|
4. B(C 4,C 3) 1.5290 0.006221 0.0002 1.5292 |
|
5. B(C 5,C 4) 1.5350 0.002413 0.0006 1.5356 |
|
6. B(C 6,C 5) 1.3562 -0.031080 -0.0044 1.3519 |
|
7. B(C 7,C 6) 1.5201 0.003772 0.0004 1.5205 |
|
8. B(C 8,C 7) 1.5322 0.003793 0.0004 1.5326 |
|
9. B(C 9,C 8) 1.5274 0.003148 -0.0016 1.5258 |
|
10. B(C 10,C 9) 1.5052 0.001079 0.0006 1.5058 |
|
11. B(C 11,C 10) 1.3769 -0.000559 -0.0026 1.3742 |
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12. B(C 12,C 11) 1.5036 -0.000830 -0.0004 1.5032 |
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13. B(C 13,C 12) 1.5279 -0.000151 0.0003 1.5282 |
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14. B(C 14,C 13) 1.4993 0.000196 0.0002 1.4995 |
|
15. B(C 15,C 14) 1.3789 0.000834 -0.0005 1.3784 |
|
16. B(C 16,C 15) 1.3880 -0.000638 0.0009 1.3889 |
|
17. B(C 17,C 16) 1.3782 0.001757 -0.0007 1.3776 |
|
18. B(C 18,C 17) 1.5007 -0.000061 -0.0001 1.5005 |
|
19. B(C 19,C 18) 1.5242 -0.000078 -0.0004 1.5238 |
|
20. B(C 20,C 19) 1.5016 0.000577 -0.0002 1.5014 |
|
21. B(C 21,C 20) 1.3598 0.001266 -0.0005 1.3593 |
|
22. B(C 22,C 21) 1.4205 0.001731 0.0009 1.4215 |
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23. B(C 23,C 22) 1.3870 0.002054 -0.0001 1.3869 |
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24. B(C 24,C 23) 1.3957 0.001474 0.0005 1.3962 |
|
25. B(C 25,C 24) 1.4173 0.002416 0.0004 1.4177 |
|
26. B(C 26,C 25) 1.3625 0.002846 0.0001 1.3626 |
|
27. B(C 27,C 26) 1.4131 0.000791 0.0008 1.4139 |
|
28. B(C 27,C 0) 1.4556 0.000666 0.0003 1.4559 |
|
29. B(C 28,C 27) 1.3798 -0.003435 -0.0015 1.3782 |
|
30. B(C 29,C 28) 1.4132 0.003778 0.0009 1.4140 |
|
31. B(C 29,C 24) 1.4238 -0.001006 -0.0004 1.4234 |
|
32. B(C 30,C 29) 1.4146 -0.001774 -0.0011 1.4136 |
|
33. B(C 31,C 30) 1.4549 0.005780 0.0039 1.4588 |
|
34. B(C 32,C 31) 1.3925 -0.011656 -0.0016 1.3909 |
|
35. B(C 32,C 5) 1.4242 0.003690 0.0042 1.4284 |
|
36. B(C 33,C 32) 1.4973 -0.008272 -0.0016 1.4957 |
|
37. B(C 33,C 28) 1.5031 -0.001858 -0.0012 1.5020 |
|
38. B(C 33,C 2) 1.5228 -0.001991 0.0002 1.5229 |
|
39. B(C 34,C 31) 1.4439 0.014282 -0.0020 1.4420 |
|
40. B(C 35,C 34) 1.4097 -0.005854 -0.0017 1.4080 |
|
41. B(C 35,C 10) 1.4085 -0.007259 0.0013 1.4098 |
|
42. B(C 35,C 6) 1.4221 0.001488 0.0045 1.4265 |
|
43. B(C 36,C 34) 1.4160 -0.002493 0.0022 1.4181 |
|
44. B(C 37,C 36) 1.4093 0.001207 -0.0018 1.4074 |
|
45. B(C 37,C 11) 1.4150 -0.001846 0.0015 1.4165 |
|
46. B(C 38,C 37) 1.4374 0.000776 -0.0012 1.4362 |
|
47. B(C 38,C 14) 1.4046 -0.000293 0.0004 1.4051 |
|
48. B(C 39,C 38) 1.4144 -0.001126 -0.0000 1.4144 |
|
49. B(C 39,C 17) 1.4062 -0.000443 0.0007 1.4069 |
|
50. B(C 40,C 39) 1.4351 0.003202 -0.0009 1.4342 |
|
51. B(C 40,C 20) 1.4261 0.001105 0.0014 1.4274 |
|
52. B(C 41,C 40) 1.3940 -0.002524 -0.0005 1.3936 |
|
53. B(C 41,C 36) 1.4275 0.001504 -0.0005 1.4270 |
|
54. B(C 42,C 41) 1.4290 0.005142 0.0004 1.4294 |
|
55. B(C 42,C 30) 1.4003 -0.001287 -0.0013 1.3989 |
|
56. B(C 42,C 22) 1.4263 0.000214 0.0002 1.4265 |
|
57. B(H 43,C 0) 1.0802 0.000189 -0.0001 1.0800 |
|
58. B(H 44,C 1) 1.0796 0.000089 0.0001 1.0797 |
|
59. B(H 45,C 2) 1.1064 0.000648 -0.0002 1.1061 |
|
60. B(H 46,C 3) 1.0926 -0.000154 0.0001 1.0927 |
|
61. B(H 47,C 3) 1.0928 0.000289 -0.0001 1.0927 |
|
62. B(H 48,C 4) 1.0850 0.000093 -0.0000 1.0849 |
|
63. B(H 49,C 4) 1.0888 -0.001125 0.0002 1.0890 |
|
64. B(H 50,C 7) 1.0881 0.000369 -0.0003 1.0878 |
|
65. B(H 51,C 7) 1.0905 0.000322 -0.0000 1.0904 |
|
66. B(H 52,C 8) 1.0939 0.000545 -0.0001 1.0938 |
|
67. B(H 53,C 8) 1.0913 -0.000090 -0.0001 1.0911 |
|
68. B(H 54,C 9) 1.1005 0.000888 -0.0001 1.1004 |
|
69. B(H 55,C 9) 1.0912 0.000058 0.0002 1.0914 |
|
70. B(H 56,C 12) 1.0952 0.000074 -0.0001 1.0951 |
|
71. B(H 57,C 12) 1.0942 0.000186 0.0003 1.0944 |
|
72. B(H 58,C 13) 1.0960 0.000098 -0.0003 1.0958 |
|
73. B(H 59,C 13) 1.0934 0.000096 0.0002 1.0936 |
|
74. B(H 60,C 15) 1.0814 0.000220 0.0001 1.0815 |
|
75. B(H 61,C 16) 1.0810 0.000117 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0958 0.000106 0.0000 1.0959 |
|
77. B(H 63,C 18) 1.0931 0.000058 -0.0001 1.0930 |
|
78. B(H 64,C 19) 1.0966 0.000172 0.0000 1.0966 |
|
79. B(H 65,C 19) 1.0921 -0.000148 -0.0000 1.0921 |
|
80. B(H 66,C 21) 1.0817 0.000125 0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0810 0.000016 0.0001 1.0811 |
|
82. B(H 68,C 25) 1.0803 -0.000118 0.0000 1.0804 |
|
83. B(H 69,C 26) 1.0806 0.000064 -0.0001 1.0806 |
|
84. B(H 70,C 33) 1.1017 -0.000517 0.0002 1.1019 |
|
85. A(C 1,C 0,C 27) 119.95 -0.001971 -0.04 119.92 |
|
86. A(C 27,C 0,H 43) 117.90 0.000957 -0.01 117.89 |
|
87. A(C 1,C 0,H 43) 122.14 0.001016 0.04 122.18 |
|
88. A(C 0,C 1,C 2) 118.97 0.000263 0.06 119.03 |
|
89. A(C 0,C 1,H 44) 122.34 -0.000203 -0.03 122.31 |
|
90. A(C 2,C 1,H 44) 118.69 -0.000062 -0.05 118.64 |
|
91. A(C 33,C 2,H 45) 101.56 -0.000040 0.29 101.86 |
|
92. A(C 3,C 2,C 33) 111.39 0.001372 -0.61 110.78 |
|
93. A(C 1,C 2,H 45) 108.41 0.001282 -0.12 108.29 |
|
94. A(C 1,C 2,C 33) 111.60 -0.002078 0.23 111.83 |
|
95. A(C 1,C 2,C 3) 115.83 0.002231 0.10 115.93 |
|
96. A(C 3,C 2,H 45) 106.91 -0.003136 0.14 107.05 |
|
97. A(C 2,C 3,C 4) 108.58 0.002583 0.17 108.74 |
|
98. A(C 4,C 3,H 46) 113.37 -0.001265 -0.31 113.06 |
|
99. A(C 2,C 3,H 47) 112.03 0.000417 -0.18 111.86 |
|
100. A(C 4,C 3,H 47) 106.45 -0.000502 0.13 106.58 |
|
101. A(C 2,C 3,H 46) 108.21 -0.001788 0.22 108.43 |
|
102. A(H 46,C 3,H 47) 108.27 0.000580 -0.05 108.22 |
|
103. A(C 3,C 4,H 48) 113.52 0.001495 -0.09 113.43 |
|
104. A(C 3,C 4,H 49) 107.39 0.002026 -0.73 106.66 |
|
105. A(C 5,C 4,H 48) 115.65 0.008465 -0.49 115.17 |
|
106. A(C 3,C 4,C 5) 107.63 -0.007185 0.79 108.42 |
|
107. A(H 48,C 4,H 49) 108.62 0.000184 -0.05 108.57 |
|
108. A(C 5,C 4,H 49) 103.26 -0.005881 0.46 103.71 |
|
109. A(C 4,C 5,C 6) 119.04 -0.008001 -0.14 118.91 |
|
110. A(C 4,C 5,C 32) 121.34 -0.003500 -0.79 120.55 |
|
111. A(C 6,C 5,C 32) 119.15 0.011245 0.47 119.62 |
|
112. A(C 7,C 6,C 35) 113.79 -0.002808 -0.43 113.36 |
|
113. A(C 5,C 6,C 35) 120.19 0.006985 -0.10 120.09 |
|
114. A(C 5,C 6,C 7) 125.33 -0.004637 0.17 125.50 |
|
115. A(C 6,C 7,H 51) 112.39 0.006287 -0.53 111.86 |
|
116. A(C 8,C 7,H 50) 110.53 0.001202 -0.06 110.47 |
|
117. A(C 6,C 7,H 50) 112.25 -0.000462 0.26 112.52 |
|
118. A(C 6,C 7,C 8) 104.36 -0.006606 0.42 104.79 |
|
119. A(H 50,C 7,H 51) 107.31 -0.001700 0.04 107.35 |
|
120. A(C 8,C 7,H 51) 110.01 0.001360 -0.17 109.84 |
|
121. A(C 7,C 8,C 9) 107.98 0.002533 -0.33 107.65 |
|
122. A(C 9,C 8,H 52) 108.80 -0.001447 0.21 109.01 |
|
123. A(C 7,C 8,H 52) 112.73 -0.001282 0.13 112.86 |
|
124. A(C 9,C 8,H 53) 111.25 0.000137 -0.03 111.22 |
|
125. A(H 52,C 8,H 53) 107.96 0.000288 -0.01 107.95 |
|
126. A(C 7,C 8,H 53) 108.16 -0.000237 0.03 108.19 |
|
127. A(C 8,C 9,H 55) 110.63 0.001338 0.05 110.68 |
|
128. A(C 10,C 9,H 55) 112.66 0.001215 -0.11 112.55 |
|
129. A(C 8,C 9,C 10) 111.85 -0.001356 -0.26 111.59 |
|
130. A(C 10,C 9,H 54) 107.05 0.000292 0.19 107.24 |
|
131. A(C 8,C 9,H 54) 107.57 -0.001461 0.19 107.77 |
|
132. A(H 54,C 9,H 55) 106.74 -0.000152 -0.05 106.69 |
|
133. A(C 11,C 10,C 35) 119.22 -0.002833 0.17 119.39 |
|
134. A(C 9,C 10,C 35) 117.92 -0.004124 0.11 118.03 |
|
135. A(C 9,C 10,C 11) 122.81 0.006867 -0.39 122.42 |
|
136. A(C 10,C 11,C 37) 119.54 -0.001297 -0.09 119.45 |
|
137. A(C 12,C 11,C 37) 121.58 0.001245 0.10 121.68 |
|
138. A(C 10,C 11,C 12) 116.65 -0.001089 0.13 116.78 |
|
139. A(H 56,C 12,H 57) 106.61 0.000205 -0.10 106.51 |
|
140. A(C 13,C 12,H 57) 108.33 -0.000569 0.14 108.47 |
|
141. A(C 11,C 12,C 13) 116.61 -0.000419 0.13 116.74 |
|
142. A(C 11,C 12,H 57) 108.89 0.001049 -0.22 108.68 |
|
143. A(C 13,C 12,H 56) 109.28 0.000603 -0.08 109.20 |
|
144. A(C 11,C 12,H 56) 106.68 -0.000808 0.10 106.78 |
|
145. A(C 12,C 13,C 14) 115.57 -0.000136 0.02 115.59 |
|
146. A(H 58,C 13,H 59) 106.39 0.000008 -0.04 106.35 |
|
147. A(C 12,C 13,H 59) 108.64 -0.000355 0.03 108.67 |
|
148. A(C 14,C 13,H 59) 108.97 0.000505 -0.21 108.77 |
|
149. A(C 14,C 13,H 58) 106.97 -0.000174 0.14 107.11 |
|
150. A(C 12,C 13,H 58) 109.91 0.000173 0.05 109.96 |
|
151. A(C 13,C 14,C 15) 117.86 -0.000276 -0.05 117.80 |
|
152. A(C 15,C 14,C 38) 119.87 0.000123 -0.01 119.86 |
|
153. A(C 13,C 14,C 38) 122.26 0.000164 0.07 122.33 |
|
154. A(C 14,C 15,C 16) 120.90 -0.000450 0.04 120.94 |
|
155. A(C 16,C 15,H 60) 119.78 0.000463 -0.05 119.74 |
|
156. A(C 14,C 15,H 60) 119.30 -0.000020 0.00 119.30 |
|
157. A(C 15,C 16,H 61) 119.74 0.000213 -0.03 119.71 |
|
158. A(C 17,C 16,H 61) 119.69 -0.000021 0.07 119.76 |
|
159. A(C 15,C 16,C 17) 120.56 -0.000193 -0.03 120.53 |
|
160. A(C 18,C 17,C 39) 121.27 0.000805 -0.24 121.03 |
|
161. A(C 16,C 17,C 39) 119.58 0.000198 -0.00 119.58 |
|
162. A(C 16,C 17,C 18) 119.11 -0.001001 0.23 119.35 |
|
163. A(C 19,C 18,H 62) 109.92 0.000272 -0.05 109.87 |
|
164. A(C 19,C 18,H 63) 109.23 -0.000063 0.09 109.32 |
|
165. A(H 62,C 18,H 63) 107.00 -0.000091 0.08 107.08 |
|
166. A(C 17,C 18,H 63) 108.66 -0.000182 0.16 108.82 |
|
167. A(C 17,C 18,H 62) 108.63 0.000247 0.03 108.67 |
|
168. A(C 17,C 18,C 19) 113.21 -0.000184 -0.29 112.91 |
|
169. A(C 20,C 19,H 65) 109.09 0.000114 0.11 109.20 |
|
170. A(C 20,C 19,H 64) 107.77 -0.000297 0.05 107.82 |
|
171. A(C 18,C 19,C 20) 113.82 0.000387 -0.28 113.54 |
|
172. A(C 18,C 19,H 64) 109.13 -0.000166 -0.01 109.12 |
|
173. A(H 64,C 19,H 65) 107.07 0.000058 0.08 107.14 |
|
174. A(C 18,C 19,H 65) 109.74 -0.000116 0.07 109.80 |
|
175. A(C 19,C 20,C 21) 119.31 -0.000784 0.26 119.58 |
|
176. A(C 21,C 20,C 40) 119.59 -0.000026 -0.01 119.58 |
|
177. A(C 19,C 20,C 40) 121.02 0.000807 -0.26 120.77 |
|
178. A(C 20,C 21,C 22) 122.03 -0.000159 -0.03 122.00 |
|
179. A(C 22,C 21,H 66) 117.91 0.000252 -0.03 117.88 |
|
180. A(C 20,C 21,H 66) 120.06 -0.000094 0.06 120.12 |
|
181. A(C 21,C 22,C 23) 120.92 -0.000128 0.08 121.00 |
|
182. A(C 23,C 22,C 42) 120.06 0.000035 -0.05 120.01 |
|
183. A(C 21,C 22,C 42) 118.98 0.000079 -0.02 118.96 |
|
184. A(C 22,C 23,C 24) 120.91 -0.000304 0.04 120.94 |
|
185. A(C 24,C 23,H 67) 119.53 0.000239 0.01 119.54 |
|
186. A(C 22,C 23,H 67) 119.53 0.000043 0.04 119.57 |
|
187. A(C 23,C 24,C 29) 118.93 -0.001199 -0.08 118.85 |
|
188. A(C 23,C 24,C 25) 121.81 0.001651 0.14 121.95 |
|
189. A(C 25,C 24,C 29) 119.21 -0.000487 -0.05 119.17 |
|
190. A(C 24,C 25,C 26) 120.74 -0.000209 0.03 120.77 |
|
191. A(C 26,C 25,H 68) 120.88 0.000110 -0.00 120.88 |
|
192. A(C 24,C 25,H 68) 118.37 0.000086 -0.03 118.35 |
|
193. A(C 25,C 26,C 27) 120.50 -0.000371 0.01 120.50 |
|
194. A(C 27,C 26,H 69) 118.69 0.000004 -0.06 118.62 |
|
195. A(C 25,C 26,H 69) 120.81 0.000370 0.06 120.87 |
|
196. A(C 26,C 27,C 28) 119.54 0.000124 -0.02 119.52 |
|
197. A(C 0,C 27,C 28) 119.85 -0.000940 0.06 119.91 |
|
198. A(C 0,C 27,C 26) 120.52 0.000844 -0.08 120.44 |
|
199. A(C 29,C 28,C 33) 118.98 -0.003770 -0.32 118.66 |
|
200. A(C 27,C 28,C 33) 119.86 0.002727 0.26 120.12 |
|
201. A(C 27,C 28,C 29) 121.16 0.001059 0.06 121.22 |
|
202. A(C 28,C 29,C 30) 120.97 -0.000842 -0.05 120.92 |
|
203. A(C 24,C 29,C 30) 120.48 0.001046 0.05 120.53 |
|
204. A(C 24,C 29,C 28) 118.25 -0.000373 0.03 118.28 |
|
205. A(C 31,C 30,C 42) 120.09 -0.001238 0.08 120.17 |
|
206. A(C 29,C 30,C 42) 119.15 0.001212 0.03 119.17 |
|
207. A(C 29,C 30,C 31) 120.02 -0.000046 -0.08 119.94 |
|
208. A(C 32,C 31,C 34) 121.84 0.003239 0.05 121.89 |
|
209. A(C 30,C 31,C 34) 117.52 -0.001202 -0.08 117.43 |
|
210. A(C 30,C 31,C 32) 120.30 -0.002098 0.05 120.35 |
|
211. A(C 31,C 32,C 33) 120.47 0.003927 -0.42 120.06 |
|
212. A(C 5,C 32,C 33) 124.54 0.010425 0.41 124.96 |
|
213. A(C 5,C 32,C 31) 112.92 -0.015444 0.34 113.26 |
|
214. A(C 28,C 33,C 32) 114.50 0.002796 0.18 114.68 |
|
215. A(C 2,C 33,C 32) 106.74 -0.005307 0.08 106.82 |
|
216. A(C 2,C 33,C 28) 107.64 -0.000771 0.16 107.80 |
|
217. A(C 32,C 33,H 70) 107.66 -0.000979 -0.18 107.49 |
|
218. A(C 28,C 33,H 70) 106.85 0.000432 -0.12 106.73 |
|
219. A(C 2,C 33,H 70) 113.63 0.004147 -0.10 113.52 |
|
220. A(C 35,C 34,C 36) 117.97 -0.002903 0.14 118.11 |
|
221. A(C 31,C 34,C 36) 121.24 -0.000849 -0.01 121.24 |
|
222. A(C 31,C 34,C 35) 120.78 0.003760 -0.14 120.65 |
|
223. A(C 10,C 35,C 34) 121.68 0.006702 -0.30 121.38 |
|
224. A(C 6,C 35,C 34) 113.91 -0.014424 0.54 114.45 |
|
225. A(C 6,C 35,C 10) 123.71 0.007421 -0.05 123.66 |
|
226. A(C 37,C 36,C 41) 120.09 0.000502 -0.08 120.01 |
|
227. A(C 34,C 36,C 41) 119.99 0.000502 0.08 120.07 |
|
228. A(C 34,C 36,C 37) 119.83 -0.001104 0.02 119.85 |
|
229. A(C 36,C 37,C 38) 119.68 0.000028 0.14 119.82 |
|
230. A(C 11,C 37,C 38) 120.32 -0.000617 -0.09 120.22 |
|
231. A(C 11,C 37,C 36) 120.00 0.000594 -0.04 119.96 |
|
232. A(C 37,C 38,C 39) 119.74 -0.000488 -0.04 119.70 |
|
233. A(C 14,C 38,C 39) 119.04 0.000607 -0.03 119.02 |
|
234. A(C 14,C 38,C 37) 121.21 -0.000127 0.08 121.29 |
|
235. A(C 38,C 39,C 40) 119.70 0.000021 -0.05 119.64 |
|
236. A(C 17,C 39,C 40) 120.45 0.000256 0.05 120.50 |
|
237. A(C 17,C 39,C 38) 119.83 -0.000287 0.02 119.85 |
|
238. A(C 39,C 40,C 41) 120.14 0.000946 0.04 120.18 |
|
239. A(C 20,C 40,C 41) 119.93 0.000750 0.01 119.94 |
|
240. A(C 20,C 40,C 39) 119.84 -0.001704 -0.04 119.81 |
|
241. A(C 40,C 41,C 42) 120.70 -0.000043 -0.03 120.66 |
|
242. A(C 36,C 41,C 42) 118.83 0.001000 0.01 118.84 |
|
243. A(C 36,C 41,C 40) 120.41 -0.000995 0.02 120.43 |
|
244. A(C 30,C 42,C 41) 121.84 0.001600 -0.04 121.80 |
|
245. A(C 22,C 42,C 41) 118.31 -0.000680 0.01 118.32 |
|
246. A(C 22,C 42,C 30) 119.80 -0.000937 0.02 119.82 |
|
247. D(C 2,C 1,C 0,C 27) -4.79 -0.000005 -0.43 -5.22 |
|
248. D(H 44,C 1,C 0,C 27) 175.36 0.000629 -0.01 175.35 |
|
249. D(H 44,C 1,C 0,H 43) -4.53 -0.000681 0.32 -4.21 |
|
250. D(C 2,C 1,C 0,H 43) 175.32 -0.001315 -0.10 175.21 |
|
251. D(C 3,C 2,C 1,H 44) -11.49 0.003141 -1.17 -12.66 |
|
252. D(C 33,C 2,C 1,C 0) 39.80 0.001743 -0.20 39.60 |
|
253. D(C 33,C 2,C 1,H 44) -140.35 0.001132 -0.61 -140.96 |
|
254. D(H 45,C 2,C 1,H 44) 108.62 0.001529 -1.01 107.60 |
|
255. D(H 45,C 2,C 1,C 0) -71.24 0.002141 -0.61 -71.84 |
|
256. D(C 3,C 2,C 1,C 0) 168.66 0.003752 -0.77 167.89 |
|
257. D(H 46,C 3,C 2,C 33) 163.39 -0.003393 0.01 163.40 |
|
258. D(C 4,C 3,C 2,C 33) -73.18 -0.004455 -0.12 -73.30 |
|
259. D(C 4,C 3,C 2,C 1) 157.86 -0.004775 0.02 157.89 |
|
260. D(H 47,C 3,C 2,C 33) 44.10 -0.003203 0.04 44.14 |
|
261. D(H 46,C 3,C 2,C 1) 34.42 -0.003713 0.16 34.58 |
|
262. D(H 47,C 3,C 2,H 45) 154.22 -0.004267 0.16 154.38 |
|
263. D(C 4,C 3,C 2,H 45) 36.95 -0.005519 -0.00 36.94 |
|
264. D(H 47,C 3,C 2,C 1) -84.86 -0.003523 0.19 -84.67 |
|
265. D(H 46,C 3,C 2,H 45) -86.49 -0.004457 0.13 -86.36 |
|
266. D(H 48,C 4,C 3,C 2) -75.57 -0.002738 -0.74 -76.31 |
|
267. D(C 5,C 4,C 3,C 2) 53.76 0.003785 -0.81 52.95 |
|
268. D(H 48,C 4,C 3,H 47) 163.65 -0.004353 -0.69 162.95 |
|
269. D(H 49,C 4,C 3,C 2) 164.35 -0.005273 -0.18 164.17 |
|
270. D(H 49,C 4,C 3,H 46) -75.36 -0.006545 0.03 -75.33 |
|
271. D(H 49,C 4,C 3,H 47) 43.56 -0.006888 -0.13 43.43 |
|
272. D(C 5,C 4,C 3,H 46) 174.05 0.002513 -0.60 173.44 |
|
273. D(C 5,C 4,C 3,H 47) -67.03 0.002170 -0.76 -67.79 |
|
274. D(H 48,C 4,C 3,H 46) 44.72 -0.004010 -0.54 44.18 |
|
275. D(C 6,C 5,C 4,H 48) -84.74 -0.000730 0.46 -84.28 |
|
276. D(C 6,C 5,C 4,H 49) 33.76 0.000007 0.41 34.17 |
|
277. D(C 6,C 5,C 4,C 3) 147.15 -0.003189 0.25 147.40 |
|
278. D(C 32,C 5,C 4,H 48) 103.18 0.000541 2.44 105.62 |
|
279. D(C 32,C 5,C 4,H 49) -138.32 0.001278 2.39 -135.93 |
|
280. D(C 32,C 5,C 4,C 3) -24.93 -0.001918 2.23 -22.70 |
|
281. D(C 35,C 6,C 5,C 4) 146.30 -0.012314 4.10 150.41 |
|
282. D(C 35,C 6,C 5,C 32) -41.44 -0.014698 2.07 -39.37 |
|
283. D(C 7,C 6,C 5,C 4) -23.59 -0.008754 5.07 -18.52 |
|
284. D(C 7,C 6,C 5,C 32) 148.67 -0.011139 3.03 151.70 |
|
285. D(H 51,C 7,C 6,C 35) 69.54 -0.000250 0.24 69.78 |
|
286. D(H 50,C 7,C 6,C 5) 1.09 -0.000700 -0.81 0.28 |
|
287. D(C 8,C 7,C 6,C 35) -49.64 -0.001112 0.46 -49.18 |
|
288. D(C 8,C 7,C 6,C 5) 120.82 -0.003577 -0.44 120.37 |
|
289. D(H 51,C 7,C 6,C 5) -120.00 -0.002715 -0.67 -120.67 |
|
290. D(H 50,C 7,C 6,C 35) -169.37 0.001765 0.10 -169.27 |
|
291. D(H 53,C 8,C 7,H 51) -169.59 -0.002753 1.25 -168.34 |
|
292. D(H 53,C 8,C 7,H 50) 72.08 -0.002243 1.35 73.43 |
|
293. D(H 52,C 8,C 7,H 51) 71.11 -0.002171 1.17 72.29 |
|
294. D(H 52,C 8,C 7,C 6) -168.10 0.002155 0.70 -167.40 |
|
295. D(H 52,C 8,C 7,H 50) -47.22 -0.001660 1.27 -45.95 |
|
296. D(C 9,C 8,C 7,H 51) -49.10 -0.001277 1.05 -48.05 |
|
297. D(H 53,C 8,C 7,C 6) -48.81 0.001572 0.78 -48.03 |
|
298. D(C 9,C 8,C 7,H 50) -167.43 -0.000766 1.15 -166.28 |
|
299. D(C 9,C 8,C 7,C 6) 71.68 0.003049 0.58 72.26 |
|
300. D(H 55,C 9,C 8,H 53) -57.72 -0.001962 -0.87 -58.59 |
|
301. D(H 55,C 9,C 8,C 7) -176.25 -0.003320 -0.69 -176.94 |
|
302. D(H 55,C 9,C 8,H 52) 61.09 -0.002439 -0.77 60.33 |
|
303. D(H 54,C 9,C 8,H 52) -55.15 -0.002136 -0.83 -55.98 |
|
304. D(H 54,C 9,C 8,H 53) -173.96 -0.001659 -0.93 -174.89 |
|
305. D(C 10,C 9,C 8,H 53) 68.77 -0.000353 -1.15 67.61 |
|
306. D(H 54,C 9,C 8,C 7) 67.51 -0.003018 -0.76 66.75 |
|
307. D(C 10,C 9,C 8,H 52) -172.42 -0.000830 -1.05 -173.47 |
|
308. D(C 10,C 9,C 8,C 7) -49.77 -0.001712 -0.98 -50.75 |
|
309. D(C 11,C 10,C 9,C 8) -172.04 -0.001628 0.84 -171.20 |
|
310. D(C 11,C 10,C 9,H 54) 70.37 0.000717 0.60 70.97 |
|
311. D(C 35,C 10,C 9,H 55) 130.62 -0.002288 0.79 131.41 |
|
312. D(C 35,C 10,C 9,C 8) 5.25 -0.003958 1.01 6.26 |
|
313. D(C 11,C 10,C 9,H 55) -46.67 0.000042 0.62 -46.05 |
|
314. D(C 35,C 10,C 9,H 54) -112.35 -0.001613 0.77 -111.57 |
|
315. D(C 37,C 11,C 10,C 35) -14.63 -0.002169 0.06 -14.57 |
|
316. D(C 37,C 11,C 10,C 9) 162.62 -0.004557 0.18 162.80 |
|
317. D(C 12,C 11,C 10,C 35) -177.96 0.001775 -0.99 -178.95 |
|
318. D(C 12,C 11,C 10,C 9) -0.71 -0.000613 -0.87 -1.58 |
|
319. D(H 57,C 12,C 11,C 37) 136.95 0.000640 -0.89 136.06 |
|
320. D(H 57,C 12,C 11,C 10) -60.09 -0.003856 0.18 -59.91 |
|
321. D(H 56,C 12,C 11,C 37) -108.34 0.000974 -1.05 -109.40 |
|
322. D(H 56,C 12,C 11,C 10) 54.62 -0.003522 0.02 54.64 |
|
323. D(C 13,C 12,C 11,C 37) 14.04 0.000847 -0.99 13.04 |
|
324. D(C 13,C 12,C 11,C 10) 177.00 -0.003649 0.08 177.08 |
|
325. D(H 59,C 13,C 12,H 56) -20.19 -0.000608 1.55 -18.64 |
|
326. D(H 58,C 13,C 12,H 57) -20.44 -0.000256 1.47 -18.97 |
|
327. D(H 58,C 13,C 12,H 56) -136.22 -0.000511 1.55 -134.67 |
|
328. D(H 58,C 13,C 12,C 11) 102.76 0.000376 1.39 104.15 |
|
329. D(H 59,C 13,C 12,C 11) -141.20 0.000279 1.38 -139.82 |
|
330. D(C 14,C 13,C 12,H 57) -141.60 -0.000064 1.23 -140.37 |
|
331. D(C 14,C 13,C 12,H 56) 102.62 -0.000320 1.31 103.93 |
|
332. D(H 59,C 13,C 12,H 57) 95.59 -0.000353 1.47 97.06 |
|
333. D(C 14,C 13,C 12,C 11) -18.40 0.000567 1.15 -17.25 |
|
334. D(C 38,C 14,C 13,H 58) -109.83 -0.001428 -1.02 -110.85 |
|
335. D(C 38,C 14,C 13,H 59) 135.53 -0.001596 -0.95 134.59 |
|
336. D(C 15,C 14,C 13,H 58) 68.77 -0.000932 -0.68 68.09 |
|
337. D(C 15,C 14,C 13,H 59) -45.87 -0.001100 -0.61 -46.47 |
|
338. D(C 38,C 14,C 13,C 12) 12.90 -0.001428 -0.83 12.07 |
|
339. D(C 15,C 14,C 13,C 12) -168.50 -0.000933 -0.49 -168.99 |
|
340. D(H 60,C 15,C 14,C 38) 179.07 0.000089 -0.05 179.01 |
|
341. D(H 60,C 15,C 14,C 13) 0.43 -0.000395 -0.39 0.05 |
|
342. D(C 16,C 15,C 14,C 38) -2.68 -0.000150 -0.16 -2.84 |
|
343. D(C 16,C 15,C 14,C 13) 178.68 -0.000634 -0.49 178.19 |
|
344. D(H 61,C 16,C 15,C 14) -178.00 -0.000093 0.16 -177.83 |
|
345. D(C 17,C 16,C 15,H 60) -178.77 -0.000225 -0.16 -178.93 |
|
346. D(C 17,C 16,C 15,C 14) 2.98 0.000025 -0.05 2.93 |
|
347. D(H 61,C 16,C 15,H 60) 0.25 -0.000343 0.06 0.30 |
|
348. D(C 39,C 17,C 16,H 61) -178.40 0.000163 0.02 -178.38 |
|
349. D(C 39,C 17,C 16,C 15) 0.62 0.000047 0.23 0.85 |
|
350. D(C 18,C 17,C 16,H 61) 3.81 0.000074 0.16 3.97 |
|
351. D(C 18,C 17,C 16,C 15) -177.18 -0.000042 0.38 -176.80 |
|
352. D(H 63,C 18,C 17,C 39) 151.50 -0.000564 1.32 152.82 |
|
353. D(H 62,C 18,C 17,C 39) -92.43 -0.000637 1.51 -90.91 |
|
354. D(H 62,C 18,C 17,C 16) 85.33 -0.000561 1.37 86.70 |
|
355. D(H 63,C 18,C 17,C 16) -30.75 -0.000489 1.18 -29.57 |
|
356. D(C 19,C 18,C 17,C 39) 29.97 -0.000234 1.28 31.24 |
|
357. D(C 19,C 18,C 17,C 16) -152.28 -0.000159 1.13 -151.14 |
|
358. D(H 65,C 19,C 18,H 63) 79.07 0.000764 -2.28 76.79 |
|
359. D(H 65,C 19,C 18,C 17) -159.72 0.000364 -2.20 -161.92 |
|
360. D(H 64,C 19,C 18,H 63) -37.96 0.000856 -2.40 -40.36 |
|
361. D(H 64,C 19,C 18,H 62) -155.08 0.000846 -2.52 -157.60 |
|
362. D(H 64,C 19,C 18,C 17) 83.25 0.000456 -2.33 80.92 |
|
363. D(C 20,C 19,C 18,H 63) -158.38 0.001098 -2.28 -160.65 |
|
364. D(H 65,C 19,C 18,H 62) -38.04 0.000753 -2.40 -40.44 |
|
365. D(C 20,C 19,C 18,H 62) 84.51 0.001088 -2.39 82.12 |
|
366. D(C 20,C 19,C 18,C 17) -37.17 0.000698 -2.20 -39.36 |
|
367. D(C 40,C 20,C 19,H 65) 149.31 -0.000135 1.93 151.24 |
|
368. D(C 40,C 20,C 19,H 64) -94.78 -0.000166 2.11 -92.67 |
|
369. D(C 40,C 20,C 19,C 18) 26.40 -0.000340 1.95 28.35 |
|
370. D(C 21,C 20,C 19,H 65) -33.93 -0.000215 1.92 -32.01 |
|
371. D(C 21,C 20,C 19,H 64) 81.99 -0.000247 2.10 84.09 |
|
372. D(C 21,C 20,C 19,C 18) -156.84 -0.000420 1.94 -154.90 |
|
373. D(C 22,C 21,C 20,C 19) -177.99 -0.000608 0.51 -177.49 |
|
374. D(H 66,C 21,C 20,C 40) 179.05 -0.000482 0.34 179.40 |
|
375. D(H 66,C 21,C 20,C 19) 2.25 -0.000431 0.36 2.60 |
|
376. D(C 22,C 21,C 20,C 40) -1.18 -0.000660 0.49 -0.69 |
|
377. D(C 42,C 22,C 21,H 66) -173.89 0.000532 0.23 -173.67 |
|
378. D(C 42,C 22,C 21,C 20) 6.34 0.000706 0.08 6.42 |
|
379. D(C 23,C 22,C 21,H 66) 8.39 0.000954 0.08 8.46 |
|
380. D(C 23,C 22,C 21,C 20) -171.38 0.001128 -0.07 -171.45 |
|
381. D(H 67,C 23,C 22,C 42) 179.93 -0.000075 0.81 180.74 |
|
382. D(H 67,C 23,C 22,C 21) -2.37 -0.000501 0.96 -1.41 |
|
383. D(C 24,C 23,C 22,C 42) -2.14 -0.000772 0.45 -1.69 |
|
384. D(C 24,C 23,C 22,C 21) 175.55 -0.001198 0.61 176.16 |
|
385. D(C 29,C 24,C 23,H 67) -174.39 0.000382 -0.40 -174.79 |
|
386. D(C 29,C 24,C 23,C 22) 7.69 0.001083 -0.08 7.61 |
|
387. D(C 25,C 24,C 23,H 67) 8.20 0.001290 -0.72 7.48 |
|
388. D(C 25,C 24,C 23,C 22) -169.72 0.001991 -0.39 -170.11 |
|
389. D(H 68,C 25,C 24,C 29) 176.64 -0.000647 0.42 177.06 |
|
390. D(H 68,C 25,C 24,C 23) -5.96 -0.001575 0.74 -5.22 |
|
391. D(C 26,C 25,C 24,C 29) -4.42 -0.001420 0.66 -3.76 |
|
392. D(C 26,C 25,C 24,C 23) 172.98 -0.002348 0.98 173.96 |
|
393. D(H 69,C 26,C 25,H 68) 4.04 0.000799 -0.12 3.92 |
|
394. D(H 69,C 26,C 25,C 24) -174.87 0.001592 -0.35 -175.23 |
|
395. D(C 27,C 26,C 25,H 68) -175.24 0.000428 0.01 -175.23 |
|
396. D(C 27,C 26,C 25,C 24) 5.84 0.001221 -0.22 5.62 |
|
397. D(C 28,C 27,C 26,H 69) -179.69 -0.000005 -0.29 -179.99 |
|
398. D(C 28,C 27,C 26,C 25) -0.39 0.000360 -0.42 -0.81 |
|
399. D(C 0,C 27,C 26,H 69) -3.20 0.000482 -0.68 -3.88 |
|
400. D(C 0,C 27,C 26,C 25) 176.10 0.000847 -0.81 175.29 |
|
401. D(C 28,C 27,C 0,H 43) 165.27 0.000330 0.13 165.40 |
|
402. D(C 28,C 27,C 0,C 1) -14.63 -0.000925 0.45 -14.18 |
|
403. D(C 26,C 27,C 0,H 43) -11.22 -0.000197 0.52 -10.69 |
|
404. D(C 26,C 27,C 0,C 1) 168.89 -0.001452 0.84 169.73 |
|
405. D(C 33,C 28,C 27,C 26) 172.93 0.000332 -0.14 172.79 |
|
406. D(C 33,C 28,C 27,C 0) -3.59 -0.000215 0.27 -3.32 |
|
407. D(C 29,C 28,C 27,C 26) -6.51 -0.001692 0.61 -5.90 |
|
408. D(C 29,C 28,C 27,C 0) 176.97 -0.002239 1.02 177.99 |
|
409. D(C 30,C 29,C 28,C 33) 14.52 0.001090 0.18 14.70 |
|
410. D(C 30,C 29,C 28,C 27) -166.03 0.003132 -0.57 -166.60 |
|
411. D(C 24,C 29,C 28,C 33) -171.69 -0.000601 0.58 -171.11 |
|
412. D(C 24,C 29,C 28,C 27) 7.76 0.001440 -0.16 7.60 |
|
413. D(C 30,C 29,C 24,C 25) 171.52 -0.001539 -0.05 171.47 |
|
414. D(C 30,C 29,C 24,C 23) -5.96 -0.000711 -0.39 -6.35 |
|
415. D(C 28,C 29,C 24,C 25) -2.30 0.000266 -0.44 -2.74 |
|
416. D(C 28,C 29,C 24,C 23) -179.77 0.001093 -0.79 -180.56 |
|
417. D(C 42,C 30,C 29,C 28) 172.31 -0.001976 0.87 173.18 |
|
418. D(C 42,C 30,C 29,C 24) -1.34 -0.000156 0.46 -0.88 |
|
419. D(C 31,C 30,C 29,C 28) 2.17 -0.001379 0.72 2.88 |
|
420. D(C 31,C 30,C 29,C 24) -171.48 0.000442 0.30 -171.18 |
|
421. D(C 34,C 31,C 30,C 42) -3.49 -0.000972 -0.17 -3.67 |
|
422. D(C 34,C 31,C 30,C 29) 166.55 -0.001331 -0.01 166.54 |
|
423. D(C 32,C 31,C 30,C 42) -176.87 -0.000623 -0.76 -177.64 |
|
424. D(C 32,C 31,C 30,C 29) -6.83 -0.000982 -0.60 -7.43 |
|
425. D(C 33,C 32,C 31,C 34) -178.72 0.002782 -0.99 -179.71 |
|
426. D(C 33,C 32,C 31,C 30) -5.63 0.002097 -0.41 -6.04 |
|
427. D(C 5,C 32,C 31,C 34) -14.33 0.000278 0.40 -13.93 |
|
428. D(C 5,C 32,C 31,C 30) 158.76 -0.000406 0.99 159.75 |
|
429. D(C 33,C 32,C 5,C 6) -162.05 0.003085 -0.03 -162.08 |
|
430. D(C 33,C 32,C 5,C 4) 10.02 0.000321 -2.05 7.97 |
|
431. D(C 31,C 32,C 5,C 6) 34.30 0.007142 -1.31 32.99 |
|
432. D(C 31,C 32,C 5,C 4) -153.63 0.004378 -3.34 -156.97 |
|
433. D(H 70,C 33,C 32,C 5) 99.95 0.005192 0.02 99.97 |
|
434. D(C 28,C 33,C 32,C 31) 21.09 -0.000383 1.35 22.45 |
|
435. D(C 28,C 33,C 32,C 5) -141.40 0.006768 -0.17 -141.57 |
|
436. D(C 2,C 33,C 32,C 5) -22.39 0.003821 0.19 -22.20 |
|
437. D(H 70,C 33,C 28,C 29) 93.71 0.000436 -1.49 92.22 |
|
438. D(H 70,C 33,C 28,C 27) -85.75 -0.001570 -0.75 -86.50 |
|
439. D(C 32,C 33,C 28,C 29) -25.40 -0.000315 -1.28 -26.68 |
|
440. D(C 32,C 33,C 28,C 27) 155.14 -0.002321 -0.54 154.61 |
|
441. D(C 2,C 33,C 28,C 29) -143.90 0.005183 -1.60 -145.50 |
|
442. D(C 2,C 33,C 28,C 27) 36.64 0.003178 -0.85 35.79 |
|
443. D(H 70,C 33,C 2,H 45) -179.39 0.000740 0.82 -178.58 |
|
444. D(H 70,C 33,C 2,C 3) -65.89 -0.002328 0.87 -65.01 |
|
445. D(H 70,C 33,C 2,C 1) 65.29 0.000144 0.73 66.01 |
|
446. D(C 32,C 33,C 2,H 45) -60.88 -0.001574 0.57 -60.31 |
|
447. D(C 32,C 33,C 2,C 3) 52.63 -0.004642 0.62 53.26 |
|
448. D(C 2,C 33,C 32,C 31) 140.10 -0.003330 1.72 141.82 |
|
449. D(C 32,C 33,C 2,C 1) -176.20 -0.002170 0.48 -175.72 |
|
450. D(C 28,C 33,C 2,H 45) 62.50 -0.001748 0.93 63.43 |
|
451. D(C 28,C 33,C 2,C 3) 176.01 -0.004816 0.99 177.00 |
|
452. D(H 70,C 33,C 32,C 31) -97.56 -0.001959 1.54 -96.01 |
|
453. D(C 28,C 33,C 2,C 1) -52.82 -0.002344 0.84 -51.98 |
|
454. D(C 36,C 34,C 31,C 32) -178.88 0.000803 0.42 -178.45 |
|
455. D(C 36,C 34,C 31,C 30) 7.85 0.001539 -0.18 7.67 |
|
456. D(C 35,C 34,C 31,C 32) 0.64 0.001855 0.42 1.06 |
|
457. D(C 35,C 34,C 31,C 30) -172.63 0.002592 -0.18 -172.81 |
|
458. D(C 10,C 35,C 34,C 31) -175.27 0.001417 -1.12 -176.39 |
|
459. D(C 6,C 35,C 34,C 36) 174.96 0.001069 -0.09 174.86 |
|
460. D(C 6,C 35,C 34,C 31) -4.58 0.000041 -0.07 -4.65 |
|
461. D(C 34,C 35,C 10,C 11) 5.29 -0.000887 1.10 6.39 |
|
462. D(C 34,C 35,C 10,C 9) -172.10 0.001082 1.02 -171.07 |
|
463. D(C 6,C 35,C 10,C 11) -164.47 0.002678 -0.14 -164.61 |
|
464. D(C 6,C 35,C 10,C 9) 18.14 0.004647 -0.22 17.92 |
|
465. D(C 34,C 35,C 6,C 7) -164.40 0.001340 -1.70 -166.10 |
|
466. D(C 34,C 35,C 6,C 5) 24.60 0.004828 -1.07 23.53 |
|
467. D(C 10,C 35,C 6,C 7) 6.08 -0.000205 -0.66 5.42 |
|
468. D(C 10,C 35,C 34,C 36) 4.26 0.002445 -1.15 3.12 |
|
469. D(C 10,C 35,C 6,C 5) -164.92 0.003283 -0.03 -164.95 |
|
470. D(C 41,C 36,C 34,C 35) 172.16 -0.002521 0.57 172.73 |
|
471. D(C 41,C 36,C 34,C 31) -8.31 -0.001466 0.56 -7.75 |
|
472. D(C 37,C 36,C 34,C 35) -4.35 -0.000649 0.11 -4.24 |
|
473. D(C 37,C 36,C 34,C 31) 175.19 0.000406 0.10 175.29 |
|
474. D(C 38,C 37,C 36,C 34) 174.74 -0.001704 0.55 175.29 |
|
475. D(C 11,C 37,C 36,C 41) 178.63 -0.000603 0.54 179.17 |
|
476. D(C 11,C 37,C 36,C 34) -4.87 -0.002477 1.00 -3.87 |
|
477. D(C 38,C 37,C 11,C 12) -2.54 -0.001227 0.45 -2.09 |
|
478. D(C 38,C 37,C 11,C 10) -165.03 0.003344 -0.66 -165.69 |
|
479. D(C 36,C 37,C 11,C 12) 177.07 -0.000447 0.00 177.07 |
|
480. D(C 38,C 37,C 36,C 41) -1.76 0.000170 0.09 -1.67 |
|
481. D(C 36,C 37,C 11,C 10) 14.58 0.004124 -1.11 13.47 |
|
482. D(C 39,C 38,C 37,C 36) -2.67 -0.000105 0.14 -2.54 |
|
483. D(C 39,C 38,C 37,C 11) 176.94 0.000675 -0.31 176.63 |
|
484. D(C 14,C 38,C 37,C 36) 176.22 -0.000576 0.38 176.60 |
|
485. D(C 14,C 38,C 37,C 11) -4.17 0.000204 -0.07 -4.23 |
|
486. D(C 39,C 38,C 14,C 15) -1.15 0.000150 0.19 -0.97 |
|
487. D(C 39,C 38,C 14,C 13) 177.42 0.000650 0.53 177.95 |
|
488. D(C 37,C 38,C 14,C 15) 179.94 0.000630 -0.06 179.88 |
|
489. D(C 37,C 38,C 14,C 13) -1.49 0.001130 0.29 -1.20 |
|
490. D(C 40,C 39,C 38,C 14) -173.54 0.000289 -0.36 -173.90 |
|
491. D(C 17,C 39,C 38,C 37) -176.39 -0.000536 0.24 -176.15 |
|
492. D(C 17,C 39,C 38,C 14) 4.69 -0.000067 -0.00 4.69 |
|
493. D(C 40,C 39,C 17,C 18) -8.47 -0.000341 0.02 -8.46 |
|
494. D(C 40,C 39,C 17,C 16) 173.78 -0.000391 0.16 173.93 |
|
495. D(C 38,C 39,C 17,C 18) 173.31 0.000022 -0.34 172.97 |
|
496. D(C 40,C 39,C 38,C 37) 5.38 -0.000179 -0.12 5.26 |
|
497. D(C 38,C 39,C 17,C 16) -4.44 -0.000027 -0.20 -4.64 |
|
498. D(C 41,C 40,C 20,C 21) -4.72 -0.000174 -0.55 -5.27 |
|
499. D(C 41,C 40,C 20,C 19) 172.04 -0.000279 -0.55 171.48 |
|
500. D(C 39,C 40,C 20,C 21) 178.53 -0.000045 -0.68 177.85 |
|
501. D(C 39,C 40,C 20,C 19) -4.72 -0.000150 -0.68 -5.40 |
|
502. D(C 41,C 40,C 39,C 38) -3.69 0.000303 -0.13 -3.82 |
|
503. D(C 41,C 40,C 39,C 17) 178.09 0.000672 -0.49 177.60 |
|
504. D(C 20,C 40,C 39,C 38) 173.05 0.000167 0.00 173.06 |
|
505. D(C 20,C 40,C 39,C 17) -5.16 0.000535 -0.36 -5.52 |
|
506. D(C 42,C 41,C 40,C 39) -177.90 0.000647 0.17 -177.73 |
|
507. D(C 42,C 41,C 40,C 20) 5.35 0.000864 0.05 5.40 |
|
508. D(C 36,C 41,C 40,C 39) -0.75 -0.000236 0.35 -0.41 |
|
509. D(C 36,C 41,C 40,C 20) -177.50 -0.000019 0.22 -177.28 |
|
510. D(C 42,C 41,C 36,C 37) -179.31 -0.000924 -0.16 -179.47 |
|
511. D(C 42,C 41,C 36,C 34) 4.19 0.001010 -0.63 3.56 |
|
512. D(C 40,C 41,C 36,C 37) 3.49 -0.000029 -0.33 3.16 |
|
513. D(C 40,C 41,C 36,C 34) -173.01 0.001905 -0.79 -173.80 |
|
514. D(C 30,C 42,C 41,C 36) 0.10 -0.000286 0.30 0.40 |
|
515. D(C 22,C 42,C 41,C 40) -0.18 -0.000761 0.50 0.32 |
|
516. D(C 22,C 42,C 41,C 36) -177.37 0.000164 0.33 -177.04 |
|
517. D(C 41,C 42,C 30,C 31) -0.37 0.000537 0.10 -0.27 |
|
518. D(C 41,C 42,C 30,C 29) -170.50 0.001015 -0.04 -170.54 |
|
519. D(C 22,C 42,C 30,C 31) 177.07 0.000088 0.07 177.14 |
|
520. D(C 22,C 42,C 30,C 29) 6.94 0.000565 -0.07 6.86 |
|
521. D(C 41,C 42,C 22,C 23) 172.21 -0.000408 -0.41 171.80 |
|
522. D(C 41,C 42,C 22,C 21) -5.54 0.000014 -0.58 -6.11 |
|
523. D(C 30,C 42,C 22,C 23) -5.32 -0.000034 -0.38 -5.70 |
|
524. D(C 30,C 42,C 41,C 40) 177.29 -0.001211 0.47 177.76 |
|
525. D(C 30,C 42,C 22,C 21) 176.94 0.000388 -0.54 176.39 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 46 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.880611 -2.283266 4.576216 |
|
C 5.803015 -1.872784 3.307947 |
|
C 7.026754 -1.313795 2.648710 |
|
C 6.947549 -1.135324 1.141223 |
|
C 7.981463 -0.092500 0.715294 |
|
C 9.349081 -0.508438 1.275650 |
|
C 10.464625 -0.212635 0.572280 |
|
C 10.513248 0.141511 -0.905561 |
|
C 11.127067 1.544247 -0.950952 |
|
C 12.609233 1.410797 -0.613882 |
|
C 12.821596 0.619832 0.650113 |
|
C 14.051032 0.515025 1.255459 |
|
C 15.202250 1.201701 0.575233 |
|
C 16.554280 1.142778 1.284976 |
|
C 16.507652 0.771838 2.737111 |
|
C 17.659584 0.928407 3.477819 |
|
C 17.679672 0.640484 4.836393 |
|
C 16.561161 0.133930 5.460835 |
|
C 16.588121 -0.099807 6.942802 |
|
C 15.668011 -1.232777 7.380212 |
|
C 14.361456 -1.261067 6.641303 |
|
C 13.273809 -1.833537 7.221804 |
|
C 12.026270 -1.935078 6.547980 |
|
C 10.886824 -2.360477 7.214601 |
|
C 9.646831 -2.384108 6.573004 |
|
C 8.440286 -2.615078 7.280735 |
|
C 7.234257 -2.512718 6.654763 |
|
C 7.166000 -2.290291 5.260111 |
|
C 8.331077 -2.160022 4.535310 |
|
C 9.591576 -2.121299 5.175204 |
|
C 10.749186 -1.711054 4.475565 |
|
C 10.642300 -1.260496 3.092531 |
|
C 9.438033 -1.375915 2.406687 |
|
C 8.281286 -2.085792 3.035852 |
|
C 11.780050 -0.580082 2.525018 |
|
C 11.698609 0.015101 1.251500 |
|
C 13.011474 -0.498875 3.223363 |
|
C 14.131926 0.084592 2.602732 |
|
C 15.349462 0.258225 3.344765 |
|
C 15.396619 -0.109332 4.709777 |
|
C 14.265647 -0.755622 5.309858 |
|
C 13.097681 -0.948688 4.574916 |
|
C 11.948192 -1.547884 5.177230 |
|
H 5.014642 -2.623437 5.124749 |
|
H 4.885512 -1.920578 2.740877 |
|
H 7.230093 -0.317074 3.083131 |
|
H 5.924337 -0.855172 0.879460 |
|
H 7.196164 -2.056700 0.609086 |
|
H 7.682868 0.926750 0.936823 |
|
H 8.101917 -0.191939 -0.362455 |
|
H 9.528213 0.141419 -1.367115 |
|
H 11.136444 -0.553378 -1.469301 |
|
H 11.025529 2.021242 -1.930008 |
|
H 10.609918 2.166261 -0.218696 |
|
H 13.091700 0.854424 -1.431570 |
|
H 13.085675 2.392104 -0.578847 |
|
H 14.911395 2.248922 0.441071 |
|
H 15.318453 0.780114 -0.428037 |
|
H 17.206706 0.416483 0.787398 |
|
H 17.044366 2.115344 1.185886 |
|
H 18.550225 1.309389 2.997028 |
|
H 18.584179 0.803773 5.405401 |
|
H 16.302704 0.828858 7.449847 |
|
H 17.613194 -0.328639 7.245400 |
|
H 16.171881 -2.191564 7.208690 |
|
H 15.473309 -1.158855 8.452222 |
|
H 13.339560 -2.228245 8.226774 |
|
H 10.952531 -2.640957 8.256619 |
|
H 8.500741 -2.860807 8.331048 |
|
H 6.311864 -2.612973 7.208676 |
|
H 8.289713 -3.123996 2.666755 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.112745 -4.314747 8.647795 |
|
1 C 6.0000 0 12.011 10.966110 -3.539048 6.251114 |
|
2 C 6.0000 0 12.011 13.278640 -2.482713 5.005336 |
|
3 C 6.0000 0 12.011 13.128966 -2.145452 2.156599 |
|
4 C 6.0000 0 12.011 15.082779 -0.174801 1.351711 |
|
5 C 6.0000 0 12.011 17.667202 -0.960809 2.410628 |
|
6 C 6.0000 0 12.011 19.775276 -0.401821 1.081453 |
|
7 C 6.0000 0 12.011 19.867160 0.267417 -1.711261 |
|
8 C 6.0000 0 12.011 21.027110 2.918204 -1.797039 |
|
9 C 6.0000 0 12.011 23.827997 2.666020 -1.160070 |
|
10 C 6.0000 0 12.011 24.229305 1.171313 1.228536 |
|
11 C 6.0000 0 12.011 26.552602 0.973255 2.372474 |
|
12 C 6.0000 0 12.011 28.728089 2.270886 1.087032 |
|
13 C 6.0000 0 12.011 31.283056 2.159538 2.428253 |
|
14 C 6.0000 0 12.011 31.194941 1.458563 5.172390 |
|
15 C 6.0000 0 12.011 33.371778 1.754435 6.572125 |
|
16 C 6.0000 0 12.011 33.409738 1.210339 9.139458 |
|
17 C 6.0000 0 12.011 31.296059 0.253091 10.319482 |
|
18 C 6.0000 0 12.011 31.347005 -0.188608 13.119995 |
|
19 C 6.0000 0 12.011 29.608251 -2.329612 13.946580 |
|
20 C 6.0000 0 12.011 27.139220 -2.383072 12.550244 |
|
21 C 6.0000 0 12.011 25.083864 -3.464883 13.647231 |
|
22 C 6.0000 0 12.011 22.726357 -3.656768 12.373888 |
|
23 C 6.0000 0 12.011 20.573116 -4.460656 13.633620 |
|
24 C 6.0000 0 12.011 18.229869 -4.505312 12.421178 |
|
25 C 6.0000 0 12.011 15.949829 -4.941782 13.758596 |
|
26 C 6.0000 0 12.011 13.670764 -4.748349 12.575680 |
|
27 C 6.0000 0 12.011 13.541777 -4.328023 9.940170 |
|
28 C 6.0000 0 12.011 15.743454 -4.081849 8.570494 |
|
29 C 6.0000 0 12.011 18.125451 -4.008674 9.779719 |
|
30 C 6.0000 0 12.011 20.313019 -3.233423 8.457592 |
|
31 C 6.0000 0 12.011 20.111032 -2.381993 5.844036 |
|
32 C 6.0000 0 12.011 17.835297 -2.600103 4.547978 |
|
33 C 6.0000 0 12.011 15.649363 -3.941576 5.736929 |
|
34 C 6.0000 0 12.011 22.261069 -1.096196 4.771593 |
|
35 C 6.0000 0 12.011 22.107168 0.028536 2.364992 |
|
36 C 6.0000 0 12.011 24.588122 -0.942738 6.091274 |
|
37 C 6.0000 0 12.011 26.705470 0.159855 4.918451 |
|
38 C 6.0000 0 12.011 29.006280 0.487974 6.320690 |
|
39 C 6.0000 0 12.011 29.095394 -0.206608 8.900189 |
|
40 C 6.0000 0 12.011 26.958165 -1.427919 10.034177 |
|
41 C 6.0000 0 12.011 24.751029 -1.792761 8.645338 |
|
42 C 6.0000 0 12.011 22.578812 -2.925077 9.783547 |
|
43 H 1.0000 0 1.008 9.476300 -4.957578 9.684372 |
|
44 H 1.0000 0 1.008 9.232279 -3.629367 5.179506 |
|
45 H 1.0000 0 1.008 13.662895 -0.599184 5.826273 |
|
46 H 1.0000 0 1.008 11.195375 -1.616041 1.661938 |
|
47 H 1.0000 0 1.008 13.598779 -3.886599 1.151005 |
|
48 H 1.0000 0 1.008 14.518517 1.751303 1.770339 |
|
49 H 1.0000 0 1.008 15.310404 -0.362713 -0.684941 |
|
50 H 1.0000 0 1.008 18.005713 0.267242 -2.583473 |
|
51 H 1.0000 0 1.008 21.044828 -1.045733 -2.776576 |
|
52 H 1.0000 0 1.008 20.835230 3.819594 -3.647186 |
|
53 H 1.0000 0 1.008 20.049839 4.093641 -0.413276 |
|
54 H 1.0000 0 1.008 24.739727 1.614628 -2.705276 |
|
55 H 1.0000 0 1.008 24.728342 4.520421 -1.093863 |
|
56 H 1.0000 0 1.008 28.178453 4.249847 0.833502 |
|
57 H 1.0000 0 1.008 28.947682 1.474201 -0.808873 |
|
58 H 1.0000 0 1.008 32.515962 0.787039 1.487966 |
|
59 H 1.0000 0 1.008 32.209184 3.997421 2.241000 |
|
60 H 1.0000 0 1.008 35.054845 2.474386 5.663563 |
|
61 H 1.0000 0 1.008 35.119008 1.518911 10.214727 |
|
62 H 1.0000 0 1.008 30.807646 1.566315 14.078170 |
|
63 H 1.0000 0 1.008 33.284113 -0.621038 13.691821 |
|
64 H 1.0000 0 1.008 30.560425 -4.141456 13.622451 |
|
65 H 1.0000 0 1.008 29.240317 -2.189919 15.972385 |
|
66 H 1.0000 0 1.008 25.208115 -4.210773 15.546351 |
|
67 H 1.0000 0 1.008 20.697284 -4.990685 15.602748 |
|
68 H 1.0000 0 1.008 16.064073 -5.406142 15.743399 |
|
69 H 1.0000 0 1.008 11.927694 -4.937804 13.622424 |
|
70 H 1.0000 0 1.008 15.665287 -5.903497 5.039436 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
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in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:48.377 |
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|
|
------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
|
number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.42877393499640 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4541592 -0.108454E+03 0.117E-01 1.48 0.0 T |
|
2 -108.4541615 -0.228745E-05 0.691E-02 1.47 1.0 T |
|
3 -108.4541058 0.557266E-04 0.243E-02 1.48 1.0 T |
|
4 -108.4541657 -0.599562E-04 0.315E-03 1.48 3.8 T |
|
5 -108.4541663 -0.577328E-06 0.118E-03 1.47 10.1 T |
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6 -108.4541663 -0.354886E-07 0.656E-04 1.47 18.1 T |
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7 -108.4541663 -0.113878E-07 0.283E-04 1.47 42.0 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6502619 -17.6945 |
|
... ... ... ... |
|
94 2.0000 -0.3847145 -10.4686 |
|
95 2.0000 -0.3810883 -10.3699 |
|
96 2.0000 -0.3771311 -10.2623 |
|
97 2.0000 -0.3667508 -9.9798 |
|
98 2.0000 -0.3646745 -9.9233 |
|
99 2.0000 -0.3574787 -9.7275 |
|
100 2.0000 -0.3337110 -9.0807 (HOMO) |
|
101 -0.2795083 -7.6058 (LUMO) |
|
102 -0.2449134 -6.6644 |
|
103 -0.2405606 -6.5460 |
|
104 -0.2303531 -6.2682 |
|
105 -0.2199089 -5.9840 |
|
... ... ... |
|
200 0.7543826 20.5278 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0542027 Eh 1.4749 eV |
|
Fermi-level -0.3066097 Eh -8.3433 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.149 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.427%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.044%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.243%) |
|
integral evaluation ... 0 min, 0.021 sec ( 14.032%) |
|
iterations ... 0 min, 0.047 sec ( 31.337%) |
|
molecular gradient ... 0 min, 0.078 sec ( 52.324%) |
|
printout ... 0 min, 0.001 sec ( 0.583%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.531869748901 Eh :: |
|
:: gradient norm 0.111265936334 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.474931559472 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.454166342023 Eh :: |
|
:: -> isotropic ES 0.005747501340 Eh :: |
|
:: -> anisotropic ES 0.012364441634 Eh :: |
|
:: -> anisotropic XC 0.047431474065 Eh :: |
|
:: -> dispersion -0.113368575125 Eh :: |
|
:: repulsion energy 1.922441799156 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.531869748901 Eh | |
|
| GRADIENT NORM 0.111265936334 Eh/α | |
|
| HOMO-LUMO GAP 1.474931559472 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:48.554 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.177 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.177 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.149 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.148 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.531869748900 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.531869749 Eh |
|
Current gradient norm .... 0.111265936 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.017754327 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.532600403 -0.016095182 0.000190750 0.006791356 0.009866248 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.948443899 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0546682154 RMS(Int)= 0.3874010621 |
|
Iter 1: RMS(Cart)= 0.0011669158 RMS(Int)= 0.0003939225 |
|
Iter 2: RMS(Cart)= 0.0000490515 RMS(Int)= 0.0000163311 |
|
Iter 3: RMS(Cart)= 0.0000027742 RMS(Int)= 0.0000010234 |
|
Iter 4: RMS(Cart)= 0.0000001421 RMS(Int)= 0.0000000577 |
|
Iter 5: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000033 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0050953771 0.0000050000 NO |
|
RMS gradient 0.0029881918 0.0001000000 NO |
|
MAX gradient 0.0326654488 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0859556516 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0040 Max(Angles) 0.80 |
|
Max(Dihed) 4.92 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3353 0.004646 0.0003 1.3356 |
|
2. B(C 2,C 1) 1.4982 0.002618 0.0001 1.4983 |
|
3. B(C 3,C 2) 1.5201 0.001507 -0.0007 1.5194 |
|
4. B(C 4,C 3) 1.5290 0.006192 0.0003 1.5293 |
|
5. B(C 5,C 4) 1.5354 0.002471 0.0003 1.5357 |
|
6. B(C 6,C 5) 1.3515 -0.032665 -0.0030 1.3485 |
|
7. B(C 7,C 6) 1.5205 0.004332 0.0000 1.5205 |
|
8. B(C 8,C 7) 1.5318 0.004096 0.0002 1.5320 |
|
9. B(C 9,C 8) 1.5259 0.002775 -0.0015 1.5243 |
|
10. B(C 10,C 9) 1.5061 0.001344 0.0005 1.5066 |
|
11. B(C 11,C 10) 1.3744 -0.002739 -0.0020 1.3724 |
|
12. B(C 12,C 11) 1.5032 -0.001036 -0.0003 1.5028 |
|
13. B(C 13,C 12) 1.5281 -0.000154 0.0003 1.5284 |
|
14. B(C 14,C 13) 1.4995 0.000291 0.0002 1.4997 |
|
15. B(C 15,C 14) 1.3784 0.000574 -0.0003 1.3781 |
|
16. B(C 16,C 15) 1.3889 -0.000169 0.0008 1.3897 |
|
17. B(C 17,C 16) 1.3775 0.001571 -0.0006 1.3769 |
|
18. B(C 18,C 17) 1.5005 -0.000048 -0.0001 1.5004 |
|
19. B(C 19,C 18) 1.5237 -0.000012 -0.0004 1.5232 |
|
20. B(C 20,C 19) 1.5013 0.000621 -0.0002 1.5010 |
|
21. B(C 21,C 20) 1.3593 0.001291 -0.0005 1.3588 |
|
22. B(C 22,C 21) 1.4215 0.002223 0.0008 1.4223 |
|
23. B(C 23,C 22) 1.3870 0.002039 -0.0000 1.3870 |
|
24. B(C 24,C 23) 1.3963 0.001925 0.0004 1.3967 |
|
25. B(C 25,C 24) 1.4177 0.002575 0.0003 1.4180 |
|
26. B(C 26,C 25) 1.3627 0.002995 0.0001 1.3628 |
|
27. B(C 27,C 26) 1.4139 0.000946 0.0007 1.4146 |
|
28. B(C 27,C 0) 1.4560 0.000787 0.0002 1.4563 |
|
29. B(C 28,C 27) 1.3783 -0.003856 -0.0013 1.3770 |
|
30. B(C 29,C 28) 1.4142 0.004458 0.0004 1.4146 |
|
31. B(C 29,C 24) 1.4234 -0.001036 -0.0004 1.4230 |
|
32. B(C 30,C 29) 1.4135 -0.002196 -0.0009 1.4126 |
|
33. B(C 31,C 30) 1.4585 0.007095 0.0032 1.4617 |
|
34. B(C 32,C 31) 1.3907 -0.011187 -0.0014 1.3893 |
|
35. B(C 32,C 5) 1.4282 0.005449 0.0035 1.4316 |
|
36. B(C 33,C 32) 1.4959 -0.008535 -0.0012 1.4947 |
|
37. B(C 33,C 28) 1.5021 -0.001684 -0.0011 1.5010 |
|
38. B(C 33,C 2) 1.5231 -0.001736 0.0001 1.5231 |
|
39. B(C 34,C 31) 1.4421 0.012760 -0.0018 1.4402 |
|
40. B(C 35,C 34) 1.4081 -0.005854 -0.0013 1.4068 |
|
41. B(C 35,C 10) 1.4101 -0.006609 0.0012 1.4114 |
|
42. B(C 35,C 6) 1.4269 0.002712 0.0040 1.4309 |
|
43. B(C 36,C 34) 1.4180 -0.001668 0.0018 1.4198 |
|
44. B(C 37,C 36) 1.4075 0.000266 -0.0015 1.4060 |
|
45. B(C 37,C 11) 1.4167 -0.000745 0.0012 1.4179 |
|
46. B(C 38,C 37) 1.4364 0.000060 -0.0010 1.4354 |
|
47. B(C 38,C 14) 1.4051 0.000085 0.0003 1.4054 |
|
48. B(C 39,C 38) 1.4144 -0.000969 -0.0001 1.4143 |
|
49. B(C 39,C 17) 1.4069 -0.000162 0.0006 1.4075 |
|
50. B(C 40,C 39) 1.4342 0.002697 -0.0008 1.4333 |
|
51. B(C 40,C 20) 1.4274 0.001463 0.0011 1.4285 |
|
52. B(C 41,C 40) 1.3934 -0.002681 -0.0004 1.3930 |
|
53. B(C 41,C 36) 1.4270 0.001087 -0.0004 1.4267 |
|
54. B(C 42,C 41) 1.4294 0.005149 0.0001 1.4295 |
|
55. B(C 42,C 30) 1.3988 -0.001566 -0.0012 1.3976 |
|
56. B(C 42,C 22) 1.4265 0.000222 0.0002 1.4267 |
|
57. B(H 43,C 0) 1.0800 0.000184 -0.0001 1.0800 |
|
58. B(H 44,C 1) 1.0797 0.000114 0.0001 1.0797 |
|
59. B(H 45,C 2) 1.1061 0.000623 -0.0003 1.1059 |
|
60. B(H 46,C 3) 1.0927 -0.000046 0.0001 1.0928 |
|
61. B(H 47,C 3) 1.0927 0.000221 -0.0001 1.0926 |
|
62. B(H 48,C 4) 1.0849 -0.000274 0.0001 1.0851 |
|
63. B(H 49,C 4) 1.0890 -0.001174 0.0005 1.0895 |
|
64. B(H 50,C 7) 1.0878 0.000409 -0.0002 1.0876 |
|
65. B(H 51,C 7) 1.0904 0.000033 0.0001 1.0905 |
|
66. B(H 52,C 8) 1.0938 0.000675 -0.0001 1.0937 |
|
67. B(H 53,C 8) 1.0911 -0.000196 -0.0000 1.0911 |
|
68. B(H 54,C 9) 1.1004 0.000961 -0.0002 1.1003 |
|
69. B(H 55,C 9) 1.0914 0.000146 0.0002 1.0916 |
|
70. B(H 56,C 12) 1.0951 0.000073 -0.0001 1.0950 |
|
71. B(H 57,C 12) 1.0944 0.000288 0.0002 1.0946 |
|
72. B(H 58,C 13) 1.0958 0.000055 -0.0003 1.0955 |
|
73. B(H 59,C 13) 1.0936 0.000135 0.0001 1.0937 |
|
74. B(H 60,C 15) 1.0815 0.000246 0.0000 1.0815 |
|
75. B(H 61,C 16) 1.0810 0.000128 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0959 0.000106 0.0000 1.0959 |
|
77. B(H 63,C 18) 1.0930 0.000058 -0.0001 1.0929 |
|
78. B(H 64,C 19) 1.0966 0.000163 0.0000 1.0966 |
|
79. B(H 65,C 19) 1.0921 -0.000146 -0.0000 1.0920 |
|
80. B(H 66,C 21) 1.0817 0.000157 0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0811 0.000044 0.0001 1.0812 |
|
82. B(H 68,C 25) 1.0804 -0.000117 0.0000 1.0804 |
|
83. B(H 69,C 26) 1.0806 0.000059 -0.0000 1.0806 |
|
84. B(H 70,C 33) 1.1019 -0.000632 0.0002 1.1021 |
|
85. A(C 1,C 0,C 27) 119.93 -0.002180 -0.01 119.91 |
|
86. A(C 27,C 0,H 43) 117.89 0.001015 -0.02 117.87 |
|
87. A(C 1,C 0,H 43) 122.18 0.001173 0.03 122.21 |
|
88. A(C 0,C 1,C 2) 119.02 0.000219 0.08 119.10 |
|
89. A(C 0,C 1,H 44) 122.32 -0.000214 -0.03 122.28 |
|
90. A(C 2,C 1,H 44) 118.65 -0.000010 -0.07 118.59 |
|
91. A(C 33,C 2,H 45) 101.86 -0.000108 0.35 102.21 |
|
92. A(C 3,C 2,C 33) 110.76 0.001332 -0.63 110.13 |
|
93. A(C 1,C 2,H 45) 108.27 0.001213 -0.11 108.17 |
|
94. A(C 1,C 2,C 33) 111.83 -0.001838 0.18 112.01 |
|
95. A(C 1,C 2,C 3) 115.95 0.001961 0.11 116.06 |
|
96. A(C 3,C 2,H 45) 107.05 -0.002906 0.15 107.21 |
|
97. A(C 2,C 3,C 4) 108.73 0.002589 0.19 108.92 |
|
98. A(C 4,C 3,H 46) 113.05 -0.001176 -0.34 112.71 |
|
99. A(C 2,C 3,H 47) 111.85 0.000557 -0.22 111.62 |
|
100. A(C 4,C 3,H 47) 106.59 -0.000580 0.16 106.76 |
|
101. A(C 2,C 3,H 46) 108.45 -0.001918 0.25 108.70 |
|
102. A(H 46,C 3,H 47) 108.22 0.000557 -0.06 108.16 |
|
103. A(C 3,C 4,H 48) 113.44 0.001498 -0.12 113.32 |
|
104. A(C 3,C 4,H 49) 106.75 0.001456 -0.70 106.05 |
|
105. A(C 5,C 4,H 48) 115.16 0.007626 -0.49 114.67 |
|
106. A(C 3,C 4,C 5) 108.41 -0.006302 0.80 109.21 |
|
107. A(H 48,C 4,H 49) 108.56 0.000219 -0.03 108.53 |
|
108. A(C 5,C 4,H 49) 103.76 -0.005357 0.43 104.20 |
|
109. A(C 4,C 5,C 6) 119.08 -0.007256 -0.19 118.89 |
|
110. A(C 4,C 5,C 32) 120.60 -0.004608 -0.73 119.87 |
|
111. A(C 6,C 5,C 32) 119.58 0.011470 0.43 120.01 |
|
112. A(C 7,C 6,C 35) 113.44 -0.003306 -0.30 113.14 |
|
113. A(C 5,C 6,C 35) 120.07 0.005926 -0.09 119.97 |
|
114. A(C 5,C 6,C 7) 125.68 -0.003125 0.03 125.70 |
|
115. A(C 6,C 7,H 51) 111.86 0.005571 -0.46 111.40 |
|
116. A(C 8,C 7,H 50) 110.51 0.000961 -0.12 110.39 |
|
117. A(C 6,C 7,H 50) 112.55 -0.000460 0.18 112.72 |
|
118. A(C 6,C 7,C 8) 104.77 -0.005591 0.43 105.20 |
|
119. A(H 50,C 7,H 51) 107.34 -0.001565 0.08 107.42 |
|
120. A(C 8,C 7,H 51) 109.83 0.001179 -0.14 109.69 |
|
121. A(C 7,C 8,C 9) 107.61 0.002080 -0.22 107.40 |
|
122. A(C 9,C 8,H 52) 109.03 -0.001493 0.23 109.26 |
|
123. A(C 7,C 8,H 52) 112.87 -0.000839 0.06 112.93 |
|
124. A(C 9,C 8,H 53) 111.22 0.000424 -0.09 111.14 |
|
125. A(H 52,C 8,H 53) 107.95 0.000155 -0.02 107.93 |
|
126. A(C 7,C 8,H 53) 108.19 -0.000313 0.03 108.23 |
|
127. A(C 8,C 9,H 55) 110.64 0.001102 0.02 110.65 |
|
128. A(C 10,C 9,H 55) 112.56 0.001217 -0.13 112.43 |
|
129. A(C 8,C 9,C 10) 111.61 -0.001080 -0.26 111.35 |
|
130. A(C 10,C 9,H 54) 107.23 0.000080 0.21 107.45 |
|
131. A(C 8,C 9,H 54) 107.82 -0.001219 0.22 108.04 |
|
132. A(H 54,C 9,H 55) 106.68 -0.000215 -0.04 106.64 |
|
133. A(C 11,C 10,C 35) 119.46 -0.002195 0.18 119.64 |
|
134. A(C 9,C 10,C 35) 118.09 -0.003501 0.09 118.17 |
|
135. A(C 9,C 10,C 11) 122.40 0.005616 -0.37 122.03 |
|
136. A(C 10,C 11,C 37) 119.55 -0.001214 -0.10 119.44 |
|
137. A(C 12,C 11,C 37) 121.70 0.001443 0.09 121.79 |
|
138. A(C 10,C 11,C 12) 116.80 -0.001230 0.16 116.96 |
|
139. A(H 56,C 12,H 57) 106.51 0.000125 -0.08 106.43 |
|
140. A(C 13,C 12,H 57) 108.48 -0.000384 0.14 108.62 |
|
141. A(C 11,C 12,C 13) 116.73 -0.000462 0.11 116.84 |
|
142. A(C 11,C 12,H 57) 108.67 0.000933 -0.21 108.46 |
|
143. A(C 13,C 12,H 56) 109.19 0.000613 -0.09 109.11 |
|
144. A(C 11,C 12,H 56) 106.79 -0.000772 0.11 106.90 |
|
145. A(C 12,C 13,C 14) 115.58 -0.000230 0.02 115.60 |
|
146. A(H 58,C 13,H 59) 106.35 -0.000030 -0.04 106.31 |
|
147. A(C 12,C 13,H 59) 108.67 -0.000277 0.03 108.70 |
|
148. A(C 14,C 13,H 59) 108.77 0.000470 -0.20 108.56 |
|
149. A(C 14,C 13,H 58) 107.12 -0.000118 0.14 107.25 |
|
150. A(C 12,C 13,H 58) 109.96 0.000208 0.05 110.01 |
|
151. A(C 13,C 14,C 15) 117.79 -0.000376 -0.04 117.75 |
|
152. A(C 15,C 14,C 38) 119.86 0.000098 -0.01 119.86 |
|
153. A(C 13,C 14,C 38) 122.33 0.000286 0.05 122.39 |
|
154. A(C 14,C 15,C 16) 120.94 -0.000388 0.04 120.98 |
|
155. A(C 16,C 15,H 60) 119.74 0.000417 -0.05 119.69 |
|
156. A(C 14,C 15,H 60) 119.30 -0.000035 0.00 119.30 |
|
157. A(C 15,C 16,H 61) 119.71 0.000165 -0.02 119.69 |
|
158. A(C 17,C 16,H 61) 119.76 0.000020 0.06 119.82 |
|
159. A(C 15,C 16,C 17) 120.52 -0.000186 -0.04 120.49 |
|
160. A(C 18,C 17,C 39) 121.01 0.000708 -0.27 120.74 |
|
161. A(C 16,C 17,C 39) 119.58 0.000192 -0.00 119.58 |
|
162. A(C 16,C 17,C 18) 119.37 -0.000897 0.26 119.63 |
|
163. A(C 19,C 18,H 62) 109.88 0.000301 -0.05 109.82 |
|
164. A(C 19,C 18,H 63) 109.34 -0.000061 0.12 109.46 |
|
165. A(H 62,C 18,H 63) 107.07 -0.000115 0.08 107.15 |
|
166. A(C 17,C 18,H 63) 108.84 -0.000160 0.19 109.02 |
|
167. A(C 17,C 18,H 62) 108.68 0.000242 0.03 108.71 |
|
168. A(C 17,C 18,C 19) 112.86 -0.000207 -0.34 112.52 |
|
169. A(C 20,C 19,H 65) 109.22 0.000078 0.15 109.37 |
|
170. A(C 20,C 19,H 64) 107.84 -0.000298 0.05 107.90 |
|
171. A(C 18,C 19,C 20) 113.47 0.000413 -0.34 113.13 |
|
172. A(C 18,C 19,H 64) 109.13 -0.000130 -0.02 109.12 |
|
173. A(H 64,C 19,H 65) 107.14 0.000040 0.08 107.22 |
|
174. A(C 18,C 19,H 65) 109.82 -0.000125 0.10 109.93 |
|
175. A(C 19,C 20,C 21) 119.61 -0.000579 0.30 119.91 |
|
176. A(C 21,C 20,C 40) 119.59 -0.000172 0.01 119.60 |
|
177. A(C 19,C 20,C 40) 120.72 0.000747 -0.31 120.41 |
|
178. A(C 20,C 21,C 22) 122.00 -0.000158 -0.03 121.97 |
|
179. A(C 22,C 21,H 66) 117.88 0.000220 -0.02 117.86 |
|
180. A(C 20,C 21,H 66) 120.12 -0.000062 0.06 120.18 |
|
181. A(C 21,C 22,C 23) 121.00 0.000071 0.07 121.07 |
|
182. A(C 23,C 22,C 42) 120.01 -0.000199 -0.04 119.97 |
|
183. A(C 21,C 22,C 42) 118.96 0.000114 -0.02 118.93 |
|
184. A(C 22,C 23,C 24) 120.92 -0.000299 0.01 120.93 |
|
185. A(C 24,C 23,H 67) 119.50 0.000216 -0.05 119.45 |
|
186. A(C 22,C 23,H 67) 119.53 0.000053 -0.02 119.51 |
|
187. A(C 23,C 24,C 29) 118.85 -0.001240 -0.07 118.79 |
|
188. A(C 23,C 24,C 25) 121.95 0.001730 0.14 122.09 |
|
189. A(C 25,C 24,C 29) 119.16 -0.000519 -0.06 119.10 |
|
190. A(C 24,C 25,C 26) 120.77 -0.000188 0.03 120.81 |
|
191. A(C 26,C 25,H 68) 120.88 0.000134 -0.01 120.87 |
|
192. A(C 24,C 25,H 68) 118.34 0.000046 -0.03 118.32 |
|
193. A(C 25,C 26,C 27) 120.51 -0.000410 0.01 120.52 |
|
194. A(C 27,C 26,H 69) 118.62 -0.000096 -0.06 118.56 |
|
195. A(C 25,C 26,H 69) 120.87 0.000510 0.04 120.91 |
|
196. A(C 26,C 27,C 28) 119.52 0.000293 -0.03 119.49 |
|
197. A(C 0,C 27,C 28) 119.92 -0.000630 0.03 119.95 |
|
198. A(C 0,C 27,C 26) 120.44 0.000366 -0.04 120.40 |
|
199. A(C 29,C 28,C 33) 118.68 -0.003789 -0.28 118.40 |
|
200. A(C 27,C 28,C 33) 120.10 0.002854 0.22 120.32 |
|
201. A(C 27,C 28,C 29) 121.20 0.000972 0.06 121.26 |
|
202. A(C 28,C 29,C 30) 120.93 -0.000754 -0.05 120.87 |
|
203. A(C 24,C 29,C 30) 120.52 0.000976 0.05 120.57 |
|
204. A(C 24,C 29,C 28) 118.29 -0.000365 0.04 118.33 |
|
205. A(C 31,C 30,C 42) 120.16 -0.001042 0.07 120.23 |
|
206. A(C 29,C 30,C 42) 119.18 0.001395 0.01 119.19 |
|
207. A(C 29,C 30,C 31) 119.93 -0.000419 -0.06 119.88 |
|
208. A(C 32,C 31,C 34) 121.89 0.003235 0.02 121.91 |
|
209. A(C 30,C 31,C 34) 117.46 -0.001559 -0.06 117.40 |
|
210. A(C 30,C 31,C 32) 120.36 -0.001719 0.03 120.40 |
|
211. A(C 31,C 32,C 33) 120.10 0.003402 -0.39 119.72 |
|
212. A(C 5,C 32,C 33) 124.97 0.010916 0.29 125.26 |
|
213. A(C 5,C 32,C 31) 113.21 -0.015221 0.38 113.59 |
|
214. A(C 28,C 33,C 32) 114.69 0.003179 0.14 114.83 |
|
215. A(C 2,C 33,C 32) 106.83 -0.005289 0.14 106.96 |
|
216. A(C 2,C 33,C 28) 107.82 -0.000885 0.19 108.01 |
|
217. A(C 32,C 33,H 70) 107.48 -0.001025 -0.17 107.31 |
|
218. A(C 28,C 33,H 70) 106.71 0.000321 -0.12 106.59 |
|
219. A(C 2,C 33,H 70) 113.50 0.004041 -0.17 113.33 |
|
220. A(C 35,C 34,C 36) 118.13 -0.002733 0.14 118.27 |
|
221. A(C 31,C 34,C 36) 121.22 -0.000651 -0.02 121.20 |
|
222. A(C 31,C 34,C 35) 120.65 0.003391 -0.12 120.52 |
|
223. A(C 10,C 35,C 34) 121.39 0.006077 -0.34 121.06 |
|
224. A(C 6,C 35,C 34) 114.40 -0.013172 0.52 114.92 |
|
225. A(C 6,C 35,C 10) 123.65 0.006860 -0.04 123.61 |
|
226. A(C 37,C 36,C 41) 120.01 0.000495 -0.09 119.93 |
|
227. A(C 34,C 36,C 41) 120.06 0.000722 0.07 120.13 |
|
228. A(C 34,C 36,C 37) 119.86 -0.001295 0.03 119.89 |
|
229. A(C 36,C 37,C 38) 119.81 0.000293 0.13 119.94 |
|
230. A(C 11,C 37,C 38) 120.20 -0.000926 -0.08 120.12 |
|
231. A(C 11,C 37,C 36) 119.99 0.000642 -0.05 119.94 |
|
232. A(C 37,C 38,C 39) 119.70 -0.000571 -0.03 119.66 |
|
233. A(C 14,C 38,C 39) 119.00 0.000570 -0.03 118.97 |
|
234. A(C 14,C 38,C 37) 121.30 -0.000004 0.07 121.37 |
|
235. A(C 38,C 39,C 40) 119.64 -0.000132 -0.05 119.60 |
|
236. A(C 17,C 39,C 40) 120.48 0.000412 0.03 120.51 |
|
237. A(C 17,C 39,C 38) 119.86 -0.000288 0.03 119.89 |
|
238. A(C 39,C 40,C 41) 120.18 0.000928 0.04 120.22 |
|
239. A(C 20,C 40,C 41) 119.95 0.000789 0.01 119.96 |
|
240. A(C 20,C 40,C 39) 119.80 -0.001725 -0.03 119.76 |
|
241. A(C 40,C 41,C 42) 120.66 0.000161 -0.05 120.61 |
|
242. A(C 36,C 41,C 42) 118.86 0.000809 0.03 118.88 |
|
243. A(C 36,C 41,C 40) 120.43 -0.001002 0.02 120.46 |
|
244. A(C 30,C 42,C 41) 121.79 0.001554 -0.05 121.74 |
|
245. A(C 22,C 42,C 41) 118.34 -0.000799 0.04 118.38 |
|
246. A(C 22,C 42,C 30) 119.82 -0.000770 0.01 119.83 |
|
247. D(C 2,C 1,C 0,C 27) -5.24 -0.000052 -0.36 -5.60 |
|
248. D(H 44,C 1,C 0,C 27) 175.34 0.000545 0.09 175.43 |
|
249. D(H 44,C 1,C 0,H 43) -4.21 -0.000660 0.36 -3.85 |
|
250. D(C 2,C 1,C 0,H 43) 175.21 -0.001258 -0.09 175.12 |
|
251. D(C 3,C 2,C 1,H 44) -12.67 0.002990 -1.34 -14.01 |
|
252. D(C 33,C 2,C 1,C 0) 39.59 0.001632 -0.27 39.32 |
|
253. D(C 33,C 2,C 1,H 44) -140.96 0.001055 -0.70 -141.67 |
|
254. D(H 45,C 2,C 1,H 44) 107.61 0.001446 -1.15 106.45 |
|
255. D(H 45,C 2,C 1,C 0) -71.84 0.002023 -0.72 -72.56 |
|
256. D(C 3,C 2,C 1,C 0) 167.89 0.003567 -0.91 166.98 |
|
257. D(H 46,C 3,C 2,C 33) 163.39 -0.003201 0.14 163.52 |
|
258. D(C 4,C 3,C 2,C 33) -73.31 -0.004230 -0.00 -73.31 |
|
259. D(C 4,C 3,C 2,C 1) 157.88 -0.004586 0.23 158.11 |
|
260. D(H 47,C 3,C 2,C 33) 44.13 -0.002988 0.19 44.32 |
|
261. D(H 46,C 3,C 2,C 1) 34.58 -0.003557 0.37 34.94 |
|
262. D(H 47,C 3,C 2,H 45) 154.38 -0.003996 0.37 154.76 |
|
263. D(C 4,C 3,C 2,H 45) 36.94 -0.005238 0.18 37.13 |
|
264. D(H 47,C 3,C 2,C 1) -84.68 -0.003345 0.42 -84.26 |
|
265. D(H 46,C 3,C 2,H 45) -86.36 -0.004209 0.32 -86.04 |
|
266. D(H 48,C 4,C 3,C 2) -76.32 -0.002430 -0.89 -77.20 |
|
267. D(C 5,C 4,C 3,C 2) 52.93 0.003742 -0.96 51.97 |
|
268. D(H 48,C 4,C 3,H 47) 162.95 -0.004180 -0.82 162.14 |
|
269. D(H 49,C 4,C 3,C 2) 164.16 -0.004561 -0.34 163.82 |
|
270. D(H 49,C 4,C 3,H 46) -75.34 -0.005945 -0.10 -75.44 |
|
271. D(H 49,C 4,C 3,H 47) 43.43 -0.006311 -0.27 43.16 |
|
272. D(C 5,C 4,C 3,H 46) 173.43 0.002358 -0.72 172.71 |
|
273. D(C 5,C 4,C 3,H 47) -67.80 0.001992 -0.89 -68.69 |
|
274. D(H 48,C 4,C 3,H 46) 44.18 -0.003814 -0.64 43.54 |
|
275. D(C 6,C 5,C 4,H 48) -84.28 -0.000701 0.75 -83.53 |
|
276. D(C 6,C 5,C 4,H 49) 34.21 0.000063 0.71 34.93 |
|
277. D(C 6,C 5,C 4,C 3) 147.43 -0.003374 0.58 148.01 |
|
278. D(C 32,C 5,C 4,H 48) 105.61 0.000770 2.43 108.04 |
|
279. D(C 32,C 5,C 4,H 49) -135.89 0.001535 2.39 -133.50 |
|
280. D(C 32,C 5,C 4,C 3) -22.67 -0.001903 2.26 -20.41 |
|
281. D(C 35,C 6,C 5,C 4) 150.35 -0.010931 3.88 154.23 |
|
282. D(C 35,C 6,C 5,C 32) -39.44 -0.013981 2.08 -37.36 |
|
283. D(C 7,C 6,C 5,C 4) -18.62 -0.007253 4.92 -13.70 |
|
284. D(C 7,C 6,C 5,C 32) 151.58 -0.010304 3.13 154.72 |
|
285. D(H 51,C 7,C 6,C 35) 69.76 -0.000178 0.55 70.31 |
|
286. D(H 50,C 7,C 6,C 5) 0.32 -0.001072 -0.56 -0.24 |
|
287. D(C 8,C 7,C 6,C 35) -49.17 -0.001127 0.70 -48.47 |
|
288. D(C 8,C 7,C 6,C 5) 120.44 -0.003696 -0.31 120.13 |
|
289. D(H 51,C 7,C 6,C 5) -120.63 -0.002748 -0.45 -121.09 |
|
290. D(H 50,C 7,C 6,C 35) -169.29 0.001497 0.44 -168.84 |
|
291. D(H 53,C 8,C 7,H 51) -168.33 -0.002517 0.91 -167.41 |
|
292. D(H 53,C 8,C 7,H 50) 73.43 -0.001908 0.98 74.41 |
|
293. D(H 52,C 8,C 7,H 51) 72.29 -0.001985 0.88 73.17 |
|
294. D(H 52,C 8,C 7,C 6) -167.42 0.002010 0.51 -166.90 |
|
295. D(H 52,C 8,C 7,H 50) -45.95 -0.001377 0.95 -45.00 |
|
296. D(C 9,C 8,C 7,H 51) -48.05 -0.001010 0.71 -47.34 |
|
297. D(H 53,C 8,C 7,C 6) -48.04 0.001478 0.55 -47.49 |
|
298. D(C 9,C 8,C 7,H 50) -166.30 -0.000402 0.78 -165.52 |
|
299. D(C 9,C 8,C 7,C 6) 72.24 0.002985 0.34 72.58 |
|
300. D(H 55,C 9,C 8,H 53) -58.58 -0.001966 -0.74 -59.31 |
|
301. D(H 55,C 9,C 8,C 7) -176.92 -0.003101 -0.60 -177.51 |
|
302. D(H 55,C 9,C 8,H 52) 60.34 -0.002463 -0.66 59.68 |
|
303. D(H 54,C 9,C 8,H 52) -55.97 -0.002100 -0.75 -56.71 |
|
304. D(H 54,C 9,C 8,H 53) -174.89 -0.001603 -0.82 -175.70 |
|
305. D(C 10,C 9,C 8,H 53) 67.60 -0.000338 -1.08 66.52 |
|
306. D(H 54,C 9,C 8,C 7) 66.77 -0.002738 -0.68 66.10 |
|
307. D(C 10,C 9,C 8,H 52) -173.49 -0.000835 -1.01 -174.49 |
|
308. D(C 10,C 9,C 8,C 7) -50.74 -0.001473 -0.94 -51.68 |
|
309. D(C 11,C 10,C 9,C 8) -171.11 -0.001458 0.84 -170.27 |
|
310. D(C 11,C 10,C 9,H 54) 71.02 0.000576 0.56 71.58 |
|
311. D(C 35,C 10,C 9,H 55) 131.41 -0.002016 0.82 132.23 |
|
312. D(C 35,C 10,C 9,C 8) 6.30 -0.003581 1.10 7.40 |
|
313. D(C 11,C 10,C 9,H 55) -46.00 0.000106 0.56 -45.44 |
|
314. D(C 35,C 10,C 9,H 54) -111.57 -0.001547 0.82 -110.75 |
|
315. D(C 37,C 11,C 10,C 35) -14.62 -0.002078 0.15 -14.47 |
|
316. D(C 37,C 11,C 10,C 9) 162.76 -0.004258 0.36 163.11 |
|
317. D(C 12,C 11,C 10,C 35) -178.99 0.001598 -0.97 -179.96 |
|
318. D(C 12,C 11,C 10,C 9) -1.62 -0.000581 -0.77 -2.38 |
|
319. D(H 57,C 12,C 11,C 37) 136.07 0.000690 -0.86 135.20 |
|
320. D(H 57,C 12,C 11,C 10) -59.92 -0.003528 0.28 -59.64 |
|
321. D(H 56,C 12,C 11,C 37) -109.39 0.000895 -1.01 -110.40 |
|
322. D(H 56,C 12,C 11,C 10) 54.62 -0.003323 0.13 54.76 |
|
323. D(C 13,C 12,C 11,C 37) 13.05 0.000775 -0.96 12.09 |
|
324. D(C 13,C 12,C 11,C 10) 177.07 -0.003443 0.18 177.25 |
|
325. D(H 59,C 13,C 12,H 56) -18.64 -0.000517 1.48 -17.16 |
|
326. D(H 58,C 13,C 12,H 57) -18.97 -0.000170 1.41 -17.56 |
|
327. D(H 58,C 13,C 12,H 56) -134.67 -0.000438 1.48 -133.19 |
|
328. D(H 58,C 13,C 12,C 11) 104.14 0.000425 1.32 105.47 |
|
329. D(H 59,C 13,C 12,C 11) -139.82 0.000347 1.32 -138.50 |
|
330. D(C 14,C 13,C 12,H 57) -140.37 -0.000011 1.18 -139.19 |
|
331. D(C 14,C 13,C 12,H 56) 103.92 -0.000279 1.25 105.18 |
|
332. D(H 59,C 13,C 12,H 57) 97.06 -0.000248 1.41 98.47 |
|
333. D(C 14,C 13,C 12,C 11) -17.26 0.000584 1.09 -16.17 |
|
334. D(C 38,C 14,C 13,H 58) -110.85 -0.001365 -0.95 -111.80 |
|
335. D(C 38,C 14,C 13,H 59) 134.58 -0.001501 -0.88 133.71 |
|
336. D(C 15,C 14,C 13,H 58) 68.09 -0.000901 -0.63 67.46 |
|
337. D(C 15,C 14,C 13,H 59) -46.47 -0.001038 -0.56 -47.03 |
|
338. D(C 38,C 14,C 13,C 12) 12.07 -0.001342 -0.77 11.30 |
|
339. D(C 15,C 14,C 13,C 12) -168.99 -0.000878 -0.45 -169.44 |
|
340. D(H 60,C 15,C 14,C 38) 179.01 0.000083 -0.05 178.96 |
|
341. D(H 60,C 15,C 14,C 13) 0.04 -0.000371 -0.36 -0.32 |
|
342. D(C 16,C 15,C 14,C 38) -2.85 -0.000136 -0.16 -3.00 |
|
343. D(C 16,C 15,C 14,C 13) 178.19 -0.000590 -0.47 177.72 |
|
344. D(H 61,C 16,C 15,C 14) -177.83 -0.000090 0.18 -177.66 |
|
345. D(C 17,C 16,C 15,H 60) -178.93 -0.000206 -0.14 -179.07 |
|
346. D(C 17,C 16,C 15,C 14) 2.93 0.000022 -0.04 2.90 |
|
347. D(H 61,C 16,C 15,H 60) 0.30 -0.000319 0.07 0.37 |
|
348. D(C 39,C 17,C 16,H 61) -178.38 0.000156 0.01 -178.37 |
|
349. D(C 39,C 17,C 16,C 15) 0.86 0.000044 0.22 1.08 |
|
350. D(C 18,C 17,C 16,H 61) 3.97 0.000076 0.15 4.12 |
|
351. D(C 18,C 17,C 16,C 15) -176.79 -0.000036 0.36 -176.43 |
|
352. D(H 63,C 18,C 17,C 39) 152.81 -0.000513 1.40 154.20 |
|
353. D(H 62,C 18,C 17,C 39) -90.91 -0.000604 1.61 -89.30 |
|
354. D(H 62,C 18,C 17,C 16) 86.70 -0.000537 1.47 88.18 |
|
355. D(H 63,C 18,C 17,C 16) -29.58 -0.000445 1.26 -28.32 |
|
356. D(C 19,C 18,C 17,C 39) 31.23 -0.000186 1.34 32.57 |
|
357. D(C 19,C 18,C 17,C 16) -151.15 -0.000119 1.20 -149.95 |
|
358. D(H 65,C 19,C 18,H 63) 76.80 0.000706 -2.46 74.34 |
|
359. D(H 65,C 19,C 18,C 17) -161.91 0.000322 -2.36 -164.28 |
|
360. D(H 64,C 19,C 18,H 63) -40.37 0.000806 -2.61 -42.98 |
|
361. D(H 64,C 19,C 18,H 62) -157.61 0.000807 -2.75 -160.36 |
|
362. D(H 64,C 19,C 18,C 17) 80.92 0.000422 -2.51 78.41 |
|
363. D(C 20,C 19,C 18,H 63) -160.65 0.001006 -2.44 -163.08 |
|
364. D(H 65,C 19,C 18,H 62) -40.44 0.000707 -2.60 -43.04 |
|
365. D(C 20,C 19,C 18,H 62) 82.11 0.001006 -2.57 79.54 |
|
366. D(C 20,C 19,C 18,C 17) -39.36 0.000621 -2.34 -41.70 |
|
367. D(C 40,C 20,C 19,H 65) 151.23 -0.000125 2.10 153.33 |
|
368. D(C 40,C 20,C 19,H 64) -92.66 -0.000199 2.31 -90.35 |
|
369. D(C 40,C 20,C 19,C 18) 28.34 -0.000309 2.10 30.45 |
|
370. D(C 21,C 20,C 19,H 65) -32.02 -0.000207 2.11 -29.90 |
|
371. D(C 21,C 20,C 19,H 64) 84.09 -0.000282 2.32 86.41 |
|
372. D(C 21,C 20,C 19,C 18) -154.90 -0.000391 2.11 -152.79 |
|
373. D(C 22,C 21,C 20,C 19) -177.49 -0.000567 0.49 -177.00 |
|
374. D(H 66,C 21,C 20,C 40) 179.39 -0.000458 0.35 179.74 |
|
375. D(H 66,C 21,C 20,C 19) 2.60 -0.000407 0.36 2.95 |
|
376. D(C 22,C 21,C 20,C 40) -0.70 -0.000617 0.49 -0.21 |
|
377. D(C 42,C 22,C 21,H 66) -173.67 0.000475 0.28 -173.39 |
|
378. D(C 42,C 22,C 21,C 20) 6.42 0.000632 0.15 6.57 |
|
379. D(C 23,C 22,C 21,H 66) 8.45 0.000887 0.02 8.47 |
|
380. D(C 23,C 22,C 21,C 20) -171.46 0.001044 -0.11 -171.57 |
|
381. D(H 67,C 23,C 22,C 42) -179.28 0.000049 -0.25 -179.53 |
|
382. D(H 67,C 23,C 22,C 21) -1.42 -0.000361 0.02 -1.40 |
|
383. D(C 24,C 23,C 22,C 42) -1.69 -0.000768 0.50 -1.19 |
|
384. D(C 24,C 23,C 22,C 21) 176.17 -0.001177 0.77 176.94 |
|
385. D(C 29,C 24,C 23,H 67) -174.80 0.000205 0.57 -174.23 |
|
386. D(C 29,C 24,C 23,C 22) 7.61 0.001025 -0.16 7.45 |
|
387. D(C 25,C 24,C 23,H 67) 7.47 0.001076 0.16 7.62 |
|
388. D(C 25,C 24,C 23,C 22) -170.12 0.001896 -0.58 -170.70 |
|
389. D(H 68,C 25,C 24,C 29) 177.06 -0.000588 0.38 177.44 |
|
390. D(H 68,C 25,C 24,C 23) -5.21 -0.001477 0.79 -4.42 |
|
391. D(C 26,C 25,C 24,C 29) -3.76 -0.001281 0.54 -3.22 |
|
392. D(C 26,C 25,C 24,C 23) 173.97 -0.002170 0.95 174.93 |
|
393. D(H 69,C 26,C 25,H 68) 3.93 0.000779 -0.13 3.80 |
|
394. D(H 69,C 26,C 25,C 24) -175.23 0.001491 -0.30 -175.53 |
|
395. D(C 27,C 26,C 25,H 68) -175.22 0.000428 -0.01 -175.23 |
|
396. D(C 27,C 26,C 25,C 24) 5.62 0.001139 -0.18 5.44 |
|
397. D(C 28,C 27,C 26,H 69) -179.98 -0.000036 -0.27 -180.25 |
|
398. D(C 28,C 27,C 26,C 25) -0.81 0.000313 -0.38 -1.20 |
|
399. D(C 0,C 27,C 26,H 69) -3.89 0.000425 -0.58 -4.47 |
|
400. D(C 0,C 27,C 26,C 25) 175.27 0.000774 -0.69 174.58 |
|
401. D(C 28,C 27,C 0,H 43) 165.39 0.000318 0.17 165.56 |
|
402. D(C 28,C 27,C 0,C 1) -14.19 -0.000837 0.44 -13.75 |
|
403. D(C 26,C 27,C 0,H 43) -10.68 -0.000180 0.49 -10.20 |
|
404. D(C 26,C 27,C 0,C 1) 169.74 -0.001336 0.75 170.49 |
|
405. D(C 33,C 28,C 27,C 26) 172.79 0.000330 -0.13 172.66 |
|
406. D(C 33,C 28,C 27,C 0) -3.32 -0.000167 0.21 -3.11 |
|
407. D(C 29,C 28,C 27,C 26) -5.89 -0.001540 0.58 -5.31 |
|
408. D(C 29,C 28,C 27,C 0) 178.00 -0.002038 0.91 178.91 |
|
409. D(C 30,C 29,C 28,C 33) 14.70 0.000968 0.08 14.78 |
|
410. D(C 30,C 29,C 28,C 27) -166.60 0.002897 -0.60 -167.20 |
|
411. D(C 24,C 29,C 28,C 33) -171.12 -0.000581 0.47 -170.65 |
|
412. D(C 24,C 29,C 28,C 27) 7.58 0.001348 -0.21 7.37 |
|
413. D(C 30,C 29,C 24,C 25) 171.46 -0.001430 0.04 171.49 |
|
414. D(C 30,C 29,C 24,C 23) -6.34 -0.000637 -0.35 -6.69 |
|
415. D(C 28,C 29,C 24,C 25) -2.75 0.000216 -0.35 -3.10 |
|
416. D(C 28,C 29,C 24,C 23) 179.45 0.001010 -0.73 178.71 |
|
417. D(C 42,C 30,C 29,C 28) 173.17 -0.001849 0.90 174.07 |
|
418. D(C 42,C 30,C 29,C 24) -0.88 -0.000185 0.50 -0.38 |
|
419. D(C 31,C 30,C 29,C 28) 2.88 -0.001303 0.67 3.55 |
|
420. D(C 31,C 30,C 29,C 24) -171.18 0.000361 0.27 -170.90 |
|
421. D(C 34,C 31,C 30,C 42) -3.67 -0.000891 -0.23 -3.90 |
|
422. D(C 34,C 31,C 30,C 29) 166.53 -0.001203 -0.01 166.52 |
|
423. D(C 32,C 31,C 30,C 42) -177.64 -0.000641 -0.79 -178.42 |
|
424. D(C 32,C 31,C 30,C 29) -7.44 -0.000953 -0.57 -8.00 |
|
425. D(C 33,C 32,C 31,C 34) -179.76 0.002466 -0.85 -180.61 |
|
426. D(C 33,C 32,C 31,C 30) -6.06 0.001893 -0.30 -6.36 |
|
427. D(C 5,C 32,C 31,C 34) -13.95 0.000302 0.43 -13.52 |
|
428. D(C 5,C 32,C 31,C 30) 159.74 -0.000271 0.99 160.73 |
|
429. D(C 33,C 32,C 5,C 6) -162.07 0.003571 -0.17 -162.25 |
|
430. D(C 33,C 32,C 5,C 4) 7.99 0.000243 -1.96 6.03 |
|
431. D(C 31,C 32,C 5,C 6) 32.94 0.007383 -1.41 31.53 |
|
432. D(C 31,C 32,C 5,C 4) -157.01 0.004054 -3.19 -160.20 |
|
433. D(H 70,C 33,C 32,C 5) 99.97 0.004860 -0.12 99.86 |
|
434. D(C 28,C 33,C 32,C 31) 22.47 -0.000016 1.12 23.59 |
|
435. D(C 28,C 33,C 32,C 5) -141.57 0.006483 -0.33 -141.89 |
|
436. D(C 2,C 33,C 32,C 5) -22.16 0.003607 0.10 -22.07 |
|
437. D(H 70,C 33,C 28,C 29) 92.22 0.000260 -1.29 90.93 |
|
438. D(H 70,C 33,C 28,C 27) -86.49 -0.001623 -0.59 -87.08 |
|
439. D(C 32,C 33,C 28,C 29) -26.67 -0.000575 -1.06 -27.73 |
|
440. D(C 32,C 33,C 28,C 27) 154.62 -0.002459 -0.36 154.25 |
|
441. D(C 2,C 33,C 28,C 29) -145.51 0.004756 -1.46 -146.97 |
|
442. D(C 2,C 33,C 28,C 27) 35.77 0.002872 -0.76 35.01 |
|
443. D(H 70,C 33,C 2,H 45) -178.57 0.000719 0.80 -177.78 |
|
444. D(H 70,C 33,C 2,C 3) -64.99 -0.002123 0.89 -64.10 |
|
445. D(H 70,C 33,C 2,C 1) 66.01 0.000152 0.68 66.69 |
|
446. D(C 32,C 33,C 2,H 45) -60.30 -0.001684 0.56 -59.74 |
|
447. D(C 32,C 33,C 2,C 3) 53.28 -0.004526 0.65 53.93 |
|
448. D(C 2,C 33,C 32,C 31) 141.87 -0.002893 1.55 143.42 |
|
449. D(C 32,C 33,C 2,C 1) -175.72 -0.002251 0.45 -175.28 |
|
450. D(C 28,C 33,C 2,H 45) 63.45 -0.001498 0.93 64.38 |
|
451. D(C 28,C 33,C 2,C 3) 177.03 -0.004340 1.03 178.05 |
|
452. D(H 70,C 33,C 32,C 31) -95.99 -0.001640 1.33 -94.66 |
|
453. D(C 28,C 33,C 2,C 1) -51.97 -0.002065 0.82 -51.15 |
|
454. D(C 36,C 34,C 31,C 32) -178.45 0.000828 0.42 -178.02 |
|
455. D(C 36,C 34,C 31,C 30) 7.68 0.001406 -0.14 7.54 |
|
456. D(C 35,C 34,C 31,C 32) 1.06 0.001739 0.40 1.46 |
|
457. D(C 35,C 34,C 31,C 30) -172.81 0.002317 -0.17 -172.98 |
|
458. D(C 10,C 35,C 34,C 31) -176.45 0.001389 -1.13 -177.58 |
|
459. D(C 6,C 35,C 34,C 36) 174.83 0.001034 -0.15 174.69 |
|
460. D(C 6,C 35,C 34,C 31) -4.69 0.000142 -0.11 -4.80 |
|
461. D(C 34,C 35,C 10,C 11) 6.44 -0.000709 1.05 7.49 |
|
462. D(C 34,C 35,C 10,C 9) -171.05 0.001138 0.89 -170.16 |
|
463. D(C 6,C 35,C 10,C 11) -164.54 0.002331 -0.13 -164.67 |
|
464. D(C 6,C 35,C 10,C 9) 17.97 0.004178 -0.29 17.68 |
|
465. D(C 34,C 35,C 6,C 7) -166.18 0.001258 -1.73 -167.92 |
|
466. D(C 34,C 35,C 6,C 5) 23.57 0.004640 -1.04 22.53 |
|
467. D(C 10,C 35,C 6,C 7) 5.37 -0.000148 -0.73 4.63 |
|
468. D(C 10,C 35,C 34,C 36) 3.07 0.002281 -1.16 1.91 |
|
469. D(C 10,C 35,C 6,C 5) -164.88 0.003233 -0.03 -164.92 |
|
470. D(C 41,C 36,C 34,C 35) 172.74 -0.002336 0.62 173.35 |
|
471. D(C 41,C 36,C 34,C 31) -7.74 -0.001419 0.59 -7.15 |
|
472. D(C 37,C 36,C 34,C 35) -4.24 -0.000640 0.16 -4.08 |
|
473. D(C 37,C 36,C 34,C 31) 175.29 0.000277 0.13 175.42 |
|
474. D(C 38,C 37,C 36,C 34) 175.30 -0.001568 0.56 175.86 |
|
475. D(C 11,C 37,C 36,C 41) 179.18 -0.000598 0.54 179.71 |
|
476. D(C 11,C 37,C 36,C 34) -3.85 -0.002286 1.00 -2.86 |
|
477. D(C 38,C 37,C 11,C 12) -2.09 -0.001149 0.43 -1.66 |
|
478. D(C 38,C 37,C 11,C 10) -165.68 0.003169 -0.76 -166.44 |
|
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000417 0.00 177.06 |
|
480. D(C 38,C 37,C 36,C 41) -1.67 0.000120 0.10 -1.57 |
|
481. D(C 36,C 37,C 11,C 10) 13.47 0.003900 -1.19 12.28 |
|
482. D(C 39,C 38,C 37,C 36) -2.53 -0.000087 0.14 -2.40 |
|
483. D(C 39,C 38,C 37,C 11) 176.62 0.000646 -0.29 176.33 |
|
484. D(C 14,C 38,C 37,C 36) 176.61 -0.000525 0.38 176.99 |
|
485. D(C 14,C 38,C 37,C 11) -4.24 0.000208 -0.04 -4.28 |
|
486. D(C 39,C 38,C 14,C 15) -0.96 0.000140 0.16 -0.80 |
|
487. D(C 39,C 38,C 14,C 13) 177.96 0.000608 0.49 178.44 |
|
488. D(C 37,C 38,C 14,C 15) 179.89 0.000584 -0.09 179.80 |
|
489. D(C 37,C 38,C 14,C 13) -1.19 0.001052 0.24 -0.95 |
|
490. D(C 40,C 39,C 38,C 14) -173.91 0.000276 -0.36 -174.27 |
|
491. D(C 17,C 39,C 38,C 37) -176.15 -0.000497 0.26 -175.89 |
|
492. D(C 17,C 39,C 38,C 14) 4.68 -0.000065 0.02 4.70 |
|
493. D(C 40,C 39,C 17,C 18) -8.45 -0.000331 0.04 -8.42 |
|
494. D(C 40,C 39,C 17,C 16) 173.93 -0.000373 0.17 174.11 |
|
495. D(C 38,C 39,C 17,C 18) 172.97 0.000021 -0.35 172.62 |
|
496. D(C 40,C 39,C 38,C 37) 5.26 -0.000156 -0.12 5.14 |
|
497. D(C 38,C 39,C 17,C 16) -4.64 -0.000021 -0.21 -4.85 |
|
498. D(C 41,C 40,C 20,C 21) -5.27 -0.000134 -0.61 -5.88 |
|
499. D(C 41,C 40,C 20,C 19) 171.49 -0.000229 -0.60 170.89 |
|
500. D(C 39,C 40,C 20,C 21) 177.85 -0.000002 -0.76 177.09 |
|
501. D(C 39,C 40,C 20,C 19) -5.40 -0.000097 -0.75 -6.15 |
|
502. D(C 41,C 40,C 39,C 38) -3.82 0.000258 -0.15 -3.96 |
|
503. D(C 41,C 40,C 39,C 17) 177.60 0.000612 -0.54 177.07 |
|
504. D(C 20,C 40,C 39,C 38) 173.06 0.000121 0.01 173.07 |
|
505. D(C 20,C 40,C 39,C 17) -5.52 0.000475 -0.38 -5.90 |
|
506. D(C 42,C 41,C 40,C 39) -177.73 0.000580 0.24 -177.48 |
|
507. D(C 42,C 41,C 40,C 20) 5.40 0.000795 0.09 5.50 |
|
508. D(C 36,C 41,C 40,C 39) -0.40 -0.000215 0.39 -0.02 |
|
509. D(C 36,C 41,C 40,C 20) -177.27 0.000001 0.23 -177.04 |
|
510. D(C 42,C 41,C 36,C 37) -179.47 -0.000789 -0.23 -179.70 |
|
511. D(C 42,C 41,C 36,C 34) 3.56 0.000964 -0.69 2.86 |
|
512. D(C 40,C 41,C 36,C 37) 3.16 0.000007 -0.37 2.79 |
|
513. D(C 40,C 41,C 36,C 34) -173.81 0.001760 -0.83 -174.64 |
|
514. D(C 30,C 42,C 41,C 36) 0.40 -0.000303 0.34 0.74 |
|
515. D(C 22,C 42,C 41,C 40) 0.32 -0.000722 0.54 0.87 |
|
516. D(C 22,C 42,C 41,C 36) -177.04 0.000107 0.40 -176.64 |
|
517. D(C 41,C 42,C 30,C 31) -0.27 0.000511 0.13 -0.14 |
|
518. D(C 41,C 42,C 30,C 29) -170.54 0.000996 -0.09 -170.63 |
|
519. D(C 22,C 42,C 30,C 31) 177.14 0.000095 0.06 177.20 |
|
520. D(C 22,C 42,C 30,C 29) 6.86 0.000580 -0.15 6.71 |
|
521. D(C 41,C 42,C 22,C 23) 171.79 -0.000347 -0.41 171.38 |
|
522. D(C 41,C 42,C 22,C 21) -6.11 0.000055 -0.66 -6.76 |
|
523. D(C 30,C 42,C 22,C 23) -5.70 -0.000007 -0.36 -6.06 |
|
524. D(C 30,C 42,C 41,C 40) 177.76 -0.001133 0.48 178.24 |
|
525. D(C 30,C 42,C 22,C 21) 176.40 0.000395 -0.60 175.80 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 47 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.876880 -2.281793 4.579865 |
|
C 5.800925 -1.902695 3.301478 |
|
C 7.019137 -1.340913 2.634380 |
|
C 6.955430 -1.219156 1.120967 |
|
C 7.974152 -0.174307 0.664184 |
|
C 9.346790 -0.511854 1.263584 |
|
C 10.459343 -0.204743 0.566674 |
|
C 10.511187 0.187024 -0.901498 |
|
C 11.127142 1.588816 -0.921333 |
|
C 12.609021 1.439056 -0.596555 |
|
C 12.817160 0.637460 0.662412 |
|
C 14.046142 0.535089 1.264904 |
|
C 15.199027 1.215436 0.581957 |
|
C 16.552909 1.154779 1.288600 |
|
C 16.511445 0.763760 2.735827 |
|
C 17.666905 0.908627 3.472860 |
|
C 17.691676 0.611648 4.830200 |
|
C 16.572962 0.108468 5.455558 |
|
C 16.594727 -0.129880 6.936776 |
|
C 15.687905 -1.280069 7.354792 |
|
C 14.370017 -1.280687 6.636413 |
|
C 13.276758 -1.832511 7.225239 |
|
C 12.022740 -1.912493 6.558843 |
|
C 10.879225 -2.317867 7.230828 |
|
C 9.637824 -2.334475 6.590910 |
|
C 8.428882 -2.555738 7.298150 |
|
C 7.224517 -2.464944 6.667083 |
|
C 7.159710 -2.260822 5.268799 |
|
C 8.325691 -2.128955 4.547952 |
|
C 9.584850 -2.082530 5.191345 |
|
C 10.743527 -1.682834 4.489268 |
|
C 10.636241 -1.236629 3.101803 |
|
C 9.434987 -1.357960 2.414859 |
|
C 8.287200 -2.076733 3.048098 |
|
C 11.775787 -0.565978 2.530630 |
|
C 11.694020 0.020307 1.254446 |
|
C 13.009017 -0.487069 3.229454 |
|
C 14.131196 0.088901 2.608211 |
|
C 15.353336 0.249585 3.344015 |
|
C 15.404767 -0.126757 4.706406 |
|
C 14.271460 -0.766002 5.307540 |
|
C 13.097262 -0.941126 4.579098 |
|
C 11.944630 -1.528967 5.186920 |
|
H 5.012801 -2.620524 5.132090 |
|
H 4.885629 -1.971347 2.732848 |
|
H 7.195561 -0.326274 3.037249 |
|
H 5.932469 -0.965331 0.832321 |
|
H 7.224706 -2.157398 0.630146 |
|
H 7.646339 0.846761 0.829634 |
|
H 8.104171 -0.326607 -0.406722 |
|
H 9.529204 0.197221 -1.368906 |
|
H 11.138049 -0.497449 -1.473977 |
|
H 11.018120 2.088717 -1.887929 |
|
H 10.619024 2.195674 -0.170336 |
|
H 13.085234 0.887732 -1.421073 |
|
H 13.093587 2.416265 -0.553045 |
|
H 14.913679 2.263510 0.443488 |
|
H 15.308451 0.789317 -0.420392 |
|
H 17.210615 0.442664 0.778196 |
|
H 17.035819 2.132612 1.205941 |
|
H 18.557442 1.289252 2.991516 |
|
H 18.599026 0.768961 5.396308 |
|
H 16.286431 0.790437 7.445746 |
|
H 17.620416 -0.342489 7.248649 |
|
H 16.190317 -2.230604 7.138681 |
|
H 15.513530 -1.244404 8.432206 |
|
H 13.341776 -2.228781 8.229646 |
|
H 10.944757 -2.599479 8.272611 |
|
H 8.486567 -2.787361 8.351846 |
|
H 6.300297 -2.562374 7.218367 |
|
H 8.320162 -3.120682 2.696349 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.105693 -4.311964 8.654691 |
|
1 C 6.0000 0 12.011 10.962160 -3.595573 6.238890 |
|
2 C 6.0000 0 12.011 13.264247 -2.533959 4.978256 |
|
3 C 6.0000 0 12.011 13.143858 -2.303871 2.118320 |
|
4 C 6.0000 0 12.011 15.068963 -0.329393 1.255125 |
|
5 C 6.0000 0 12.011 17.662874 -0.967264 2.387828 |
|
6 C 6.0000 0 12.011 19.765294 -0.386908 1.070859 |
|
7 C 6.0000 0 12.011 19.863265 0.353425 -1.703584 |
|
8 C 6.0000 0 12.011 21.027252 3.002427 -1.741067 |
|
9 C 6.0000 0 12.011 23.827596 2.719422 -1.127326 |
|
10 C 6.0000 0 12.011 24.220923 1.204624 1.251777 |
|
11 C 6.0000 0 12.011 26.543361 1.011172 2.390322 |
|
12 C 6.0000 0 12.011 28.721999 2.296842 1.099739 |
|
13 C 6.0000 0 12.011 31.280464 2.182215 2.435101 |
|
14 C 6.0000 0 12.011 31.202109 1.443296 5.169964 |
|
15 C 6.0000 0 12.011 33.385613 1.717057 6.562754 |
|
16 C 6.0000 0 12.011 33.432423 1.155848 9.127755 |
|
17 C 6.0000 0 12.011 31.318359 0.204975 10.309510 |
|
18 C 6.0000 0 12.011 31.359490 -0.245439 13.108608 |
|
19 C 6.0000 0 12.011 29.645845 -2.418979 13.898543 |
|
20 C 6.0000 0 12.011 27.155396 -2.420147 12.541004 |
|
21 C 6.0000 0 12.011 25.089436 -3.462944 13.653723 |
|
22 C 6.0000 0 12.011 22.719687 -3.614088 12.394418 |
|
23 C 6.0000 0 12.011 20.558756 -4.380135 13.664284 |
|
24 C 6.0000 0 12.011 18.212849 -4.411519 12.455016 |
|
25 C 6.0000 0 12.011 15.928279 -4.829645 13.791504 |
|
26 C 6.0000 0 12.011 13.652359 -4.658069 12.598960 |
|
27 C 6.0000 0 12.011 13.529892 -4.272335 9.956586 |
|
28 C 6.0000 0 12.011 15.733275 -4.023142 8.594383 |
|
29 C 6.0000 0 12.011 18.112742 -3.935412 9.810220 |
|
30 C 6.0000 0 12.011 20.302324 -3.180096 8.483486 |
|
31 C 6.0000 0 12.011 20.099582 -2.336891 5.861559 |
|
32 C 6.0000 0 12.011 17.829542 -2.566172 4.563422 |
|
33 C 6.0000 0 12.011 15.660539 -3.924456 5.760070 |
|
34 C 6.0000 0 12.011 22.253013 -1.069543 4.782198 |
|
35 C 6.0000 0 12.011 22.098495 0.038375 2.370559 |
|
36 C 6.0000 0 12.011 24.583479 -0.920427 6.102784 |
|
37 C 6.0000 0 12.011 26.704091 0.167999 4.928804 |
|
38 C 6.0000 0 12.011 29.013600 0.471647 6.319273 |
|
39 C 6.0000 0 12.011 29.110790 -0.239535 8.893819 |
|
40 C 6.0000 0 12.011 26.969151 -1.447534 10.029797 |
|
41 C 6.0000 0 12.011 24.750239 -1.778471 8.653240 |
|
42 C 6.0000 0 12.011 22.572079 -2.889329 9.801858 |
|
43 H 1.0000 0 1.008 9.472821 -4.952072 9.698245 |
|
44 H 1.0000 0 1.008 9.232500 -3.725307 5.164335 |
|
45 H 1.0000 0 1.008 13.597640 -0.616568 5.739569 |
|
46 H 1.0000 0 1.008 11.210742 -1.824212 1.572859 |
|
47 H 1.0000 0 1.008 13.652715 -4.076891 1.190803 |
|
48 H 1.0000 0 1.008 14.449486 1.600146 1.567780 |
|
49 H 1.0000 0 1.008 15.314664 -0.617197 -0.768593 |
|
50 H 1.0000 0 1.008 18.007587 0.372693 -2.586857 |
|
51 H 1.0000 0 1.008 21.047862 -0.940042 -2.785413 |
|
52 H 1.0000 0 1.008 20.821230 3.947103 -3.567668 |
|
53 H 1.0000 0 1.008 20.067047 4.149222 -0.321888 |
|
54 H 1.0000 0 1.008 24.727509 1.677570 -2.685440 |
|
55 H 1.0000 0 1.008 24.743293 4.566080 -1.045103 |
|
56 H 1.0000 0 1.008 28.182769 4.277414 0.838071 |
|
57 H 1.0000 0 1.008 28.928780 1.491593 -0.794425 |
|
58 H 1.0000 0 1.008 32.523350 0.836514 1.470577 |
|
59 H 1.0000 0 1.008 32.193033 4.030053 2.278899 |
|
60 H 1.0000 0 1.008 35.068483 2.436334 5.653146 |
|
61 H 1.0000 0 1.008 35.147066 1.453125 10.197544 |
|
62 H 1.0000 0 1.008 30.776894 1.493710 14.070421 |
|
63 H 1.0000 0 1.008 33.297761 -0.647210 13.697962 |
|
64 H 1.0000 0 1.008 30.595265 -4.215230 13.490153 |
|
65 H 1.0000 0 1.008 29.316323 -2.351582 15.934560 |
|
66 H 1.0000 0 1.008 25.212302 -4.211786 15.551776 |
|
67 H 1.0000 0 1.008 20.682594 -4.912303 15.632969 |
|
68 H 1.0000 0 1.008 16.037288 -5.267349 15.782701 |
|
69 H 1.0000 0 1.008 11.905836 -4.842185 13.640737 |
|
70 H 1.0000 0 1.008 15.722827 -5.897234 5.095360 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
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|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
|
* started run on 2022/08/04 at 09:41:49.274 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.50920046866027 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4595000 -0.108459E+03 0.112E-01 1.50 0.0 T |
|
2 -108.4595019 -0.192014E-05 0.662E-02 1.50 1.0 T |
|
3 -108.4594567 0.451921E-04 0.221E-02 1.50 1.0 T |
|
4 -108.4595055 -0.487705E-04 0.272E-03 1.50 4.4 T |
|
5 -108.4595059 -0.413570E-06 0.110E-03 1.50 10.8 T |
|
6 -108.4595059 -0.286871E-07 0.626E-04 1.50 19.0 T |
|
7 -108.4595059 -0.132387E-07 0.234E-04 1.50 50.7 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6500945 -17.6900 |
|
... ... ... ... |
|
94 2.0000 -0.3848633 -10.4727 |
|
95 2.0000 -0.3812570 -10.3745 |
|
96 2.0000 -0.3775116 -10.2726 |
|
97 2.0000 -0.3672934 -9.9946 |
|
98 2.0000 -0.3647670 -9.9258 |
|
99 2.0000 -0.3588320 -9.7643 |
|
100 2.0000 -0.3344226 -9.1001 (HOMO) |
|
101 -0.2792321 -7.5983 (LUMO) |
|
102 -0.2450586 -6.6684 |
|
103 -0.2404218 -6.5422 |
|
104 -0.2303577 -6.2684 |
|
105 -0.2195713 -5.9748 |
|
... ... ... |
|
200 0.7560521 20.5732 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0551905 Eh 1.5018 eV |
|
Fermi-level -0.3068274 Eh -8.3492 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.147 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.422%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.061%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.246%) |
|
integral evaluation ... 0 min, 0.024 sec ( 16.494%) |
|
iterations ... 0 min, 0.046 sec ( 31.512%) |
|
molecular gradient ... 0 min, 0.073 sec ( 49.601%) |
|
printout ... 0 min, 0.001 sec ( 0.653%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.536595163643 Eh :: |
|
:: gradient norm 0.111442966124 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.501810528656 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.459505942811 Eh :: |
|
:: -> isotropic ES 0.005721670806 Eh :: |
|
:: -> anisotropic ES 0.012333016171 Eh :: |
|
:: -> anisotropic XC 0.047405931561 Eh :: |
|
:: -> dispersion -0.113336459579 Eh :: |
|
:: repulsion energy 1.923072191389 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.536595163643 Eh | |
|
| GRADIENT NORM 0.111442966124 Eh/α | |
|
| HOMO-LUMO GAP 1.501810528656 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:49.451 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.176 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.176 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.148 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.147 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.536595163640 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.536595164 Eh |
|
Current gradient norm .... 0.111442966 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.017401655 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.573421533 -0.014920902 0.000115930 0.006696314 0.009945491 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.942287063 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0528554192 RMS(Int)= 0.4743213159 |
|
Iter 1: RMS(Cart)= 0.0011171004 RMS(Int)= 0.0003832684 |
|
Iter 2: RMS(Cart)= 0.0000464217 RMS(Int)= 0.0000161750 |
|
Iter 3: RMS(Cart)= 0.0000025880 RMS(Int)= 0.0000009832 |
|
Iter 4: RMS(Cart)= 0.0000001295 RMS(Int)= 0.0000000544 |
|
Iter 5: RMS(Cart)= 0.0000000078 RMS(Int)= 0.0000000030 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0047254147 0.0000050000 NO |
|
RMS gradient 0.0028901932 0.0001000000 NO |
|
MAX gradient 0.0331864015 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0829343319 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0035 Max(Angles) 0.80 |
|
Max(Dihed) 4.75 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3356 0.004757 0.0002 1.3358 |
|
2. B(C 2,C 1) 1.4982 0.002660 0.0001 1.4983 |
|
3. B(C 3,C 2) 1.5196 0.001578 -0.0006 1.5191 |
|
4. B(C 4,C 3) 1.5291 0.006071 0.0004 1.5295 |
|
5. B(C 5,C 4) 1.5354 0.002563 -0.0001 1.5353 |
|
6. B(C 6,C 5) 1.3482 -0.033186 -0.0021 1.3462 |
|
7. B(C 7,C 6) 1.5204 0.004860 -0.0008 1.5196 |
|
8. B(C 8,C 7) 1.5313 0.004239 0.0001 1.5313 |
|
9. B(C 9,C 8) 1.5244 0.002372 -0.0013 1.5231 |
|
10. B(C 10,C 9) 1.5069 0.001519 0.0004 1.5074 |
|
11. B(C 11,C 10) 1.3725 -0.004382 -0.0016 1.3710 |
|
12. B(C 12,C 11) 1.5028 -0.001172 -0.0003 1.5025 |
|
13. B(C 13,C 12) 1.5284 -0.000166 0.0003 1.5287 |
|
14. B(C 14,C 13) 1.4997 0.000345 0.0002 1.4999 |
|
15. B(C 15,C 14) 1.3781 0.000370 -0.0003 1.3779 |
|
16. B(C 16,C 15) 1.3897 0.000195 0.0007 1.3904 |
|
17. B(C 17,C 16) 1.3769 0.001391 -0.0006 1.3763 |
|
18. B(C 18,C 17) 1.5004 -0.000048 -0.0001 1.5004 |
|
19. B(C 19,C 18) 1.5232 -0.000000 -0.0004 1.5228 |
|
20. B(C 20,C 19) 1.5010 0.000630 -0.0003 1.5007 |
|
21. B(C 21,C 20) 1.3588 0.001252 -0.0004 1.3584 |
|
22. B(C 22,C 21) 1.4223 0.002529 0.0007 1.4231 |
|
23. B(C 23,C 22) 1.3869 0.001962 -0.0000 1.3869 |
|
24. B(C 24,C 23) 1.3967 0.002071 0.0004 1.3972 |
|
25. B(C 25,C 24) 1.4180 0.002622 0.0002 1.4182 |
|
26. B(C 26,C 25) 1.3627 0.002980 0.0001 1.3628 |
|
27. B(C 27,C 26) 1.4146 0.001056 0.0006 1.4151 |
|
28. B(C 27,C 0) 1.4563 0.000822 0.0002 1.4564 |
|
29. B(C 28,C 27) 1.3771 -0.004136 -0.0010 1.3761 |
|
30. B(C 29,C 28) 1.4148 0.004927 0.0002 1.4149 |
|
31. B(C 29,C 24) 1.4230 -0.001007 -0.0003 1.4227 |
|
32. B(C 30,C 29) 1.4125 -0.002522 -0.0007 1.4118 |
|
33. B(C 31,C 30) 1.4614 0.008203 0.0024 1.4638 |
|
34. B(C 32,C 31) 1.3891 -0.010652 -0.0011 1.3880 |
|
35. B(C 32,C 5) 1.4315 0.007117 0.0027 1.4342 |
|
36. B(C 33,C 32) 1.4950 -0.008496 -0.0010 1.4940 |
|
37. B(C 33,C 28) 1.5013 -0.001508 -0.0010 1.5003 |
|
38. B(C 33,C 2) 1.5233 -0.001547 0.0002 1.5235 |
|
39. B(C 34,C 31) 1.4403 0.011435 -0.0019 1.4385 |
|
40. B(C 35,C 34) 1.4068 -0.005801 -0.0010 1.4057 |
|
41. B(C 35,C 10) 1.4117 -0.005949 0.0011 1.4128 |
|
42. B(C 35,C 6) 1.4311 0.003991 0.0035 1.4346 |
|
43. B(C 36,C 34) 1.4197 -0.000871 0.0014 1.4211 |
|
44. B(C 37,C 36) 1.4060 -0.000475 -0.0013 1.4048 |
|
45. B(C 37,C 11) 1.4180 0.000101 0.0010 1.4190 |
|
46. B(C 38,C 37) 1.4356 -0.000481 -0.0008 1.4348 |
|
47. B(C 38,C 14) 1.4055 0.000379 0.0002 1.4057 |
|
48. B(C 39,C 38) 1.4144 -0.000872 -0.0001 1.4142 |
|
49. B(C 39,C 17) 1.4076 0.000067 0.0006 1.4081 |
|
50. B(C 40,C 39) 1.4333 0.002241 -0.0008 1.4325 |
|
51. B(C 40,C 20) 1.4285 0.001708 0.0010 1.4294 |
|
52. B(C 41,C 40) 1.3929 -0.002742 -0.0004 1.3925 |
|
53. B(C 41,C 36) 1.4267 0.000740 -0.0003 1.4264 |
|
54. B(C 42,C 41) 1.4295 0.005033 -0.0000 1.4295 |
|
55. B(C 42,C 30) 1.3975 -0.001748 -0.0010 1.3965 |
|
56. B(C 42,C 22) 1.4267 0.000193 0.0001 1.4268 |
|
57. B(H 43,C 0) 1.0800 0.000170 -0.0001 1.0799 |
|
58. B(H 44,C 1) 1.0797 0.000125 0.0001 1.0798 |
|
59. B(H 45,C 2) 1.1059 0.000592 -0.0003 1.1056 |
|
60. B(H 46,C 3) 1.0928 0.000031 0.0001 1.0929 |
|
61. B(H 47,C 3) 1.0926 0.000163 -0.0001 1.0925 |
|
62. B(H 48,C 4) 1.0851 -0.000534 0.0002 1.0853 |
|
63. B(H 49,C 4) 1.0895 -0.001228 0.0008 1.0902 |
|
64. B(H 50,C 7) 1.0876 0.000394 -0.0001 1.0875 |
|
65. B(H 51,C 7) 1.0905 -0.000170 0.0001 1.0906 |
|
66. B(H 52,C 8) 1.0937 0.000756 -0.0002 1.0935 |
|
67. B(H 53,C 8) 1.0911 -0.000275 0.0000 1.0911 |
|
68. B(H 54,C 9) 1.1003 0.001003 -0.0002 1.1000 |
|
69. B(H 55,C 9) 1.0916 0.000209 0.0002 1.0918 |
|
70. B(H 56,C 12) 1.0950 0.000063 -0.0001 1.0949 |
|
71. B(H 57,C 12) 1.0946 0.000366 0.0002 1.0948 |
|
72. B(H 58,C 13) 1.0955 0.000015 -0.0002 1.0953 |
|
73. B(H 59,C 13) 1.0937 0.000166 0.0001 1.0938 |
|
74. B(H 60,C 15) 1.0815 0.000261 0.0000 1.0815 |
|
75. B(H 61,C 16) 1.0810 0.000132 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0959 0.000106 0.0000 1.0960 |
|
77. B(H 63,C 18) 1.0929 0.000061 -0.0001 1.0928 |
|
78. B(H 64,C 19) 1.0966 0.000155 0.0000 1.0967 |
|
79. B(H 65,C 19) 1.0920 -0.000136 -0.0001 1.0920 |
|
80. B(H 66,C 21) 1.0817 0.000173 -0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0812 0.000057 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0804 -0.000115 0.0000 1.0804 |
|
83. B(H 69,C 26) 1.0806 0.000050 -0.0000 1.0805 |
|
84. B(H 70,C 33) 1.1021 -0.000705 0.0002 1.1024 |
|
85. A(C 1,C 0,C 27) 119.92 -0.002354 0.01 119.93 |
|
86. A(C 27,C 0,H 43) 117.87 0.001058 -0.03 117.84 |
|
87. A(C 1,C 0,H 43) 122.21 0.001308 0.01 122.22 |
|
88. A(C 0,C 1,C 2) 119.10 0.000195 0.10 119.21 |
|
89. A(C 0,C 1,H 44) 122.29 -0.000231 -0.04 122.25 |
|
90. A(C 2,C 1,H 44) 118.60 0.000027 -0.09 118.51 |
|
91. A(C 33,C 2,H 45) 102.21 -0.000152 0.40 102.61 |
|
92. A(C 3,C 2,C 33) 110.13 0.001214 -0.63 109.50 |
|
93. A(C 1,C 2,H 45) 108.15 0.001112 -0.09 108.06 |
|
94. A(C 1,C 2,C 33) 112.01 -0.001563 0.13 112.15 |
|
95. A(C 1,C 2,C 3) 116.07 0.001737 0.09 116.15 |
|
96. A(C 3,C 2,H 45) 107.22 -0.002670 0.16 107.38 |
|
97. A(C 2,C 3,C 4) 108.92 0.002658 0.22 109.15 |
|
98. A(C 4,C 3,H 46) 112.71 -0.001143 -0.37 112.34 |
|
99. A(C 2,C 3,H 47) 111.61 0.000644 -0.26 111.35 |
|
100. A(C 4,C 3,H 47) 106.76 -0.000647 0.19 106.95 |
|
101. A(C 2,C 3,H 46) 108.72 -0.002030 0.27 108.99 |
|
102. A(H 46,C 3,H 47) 108.15 0.000547 -0.07 108.08 |
|
103. A(C 3,C 4,H 48) 113.34 0.001494 -0.13 113.21 |
|
104. A(C 3,C 4,H 49) 106.12 0.000735 -0.66 105.46 |
|
105. A(C 5,C 4,H 48) 114.67 0.006783 -0.49 114.18 |
|
106. A(C 3,C 4,C 5) 109.19 -0.005362 0.80 109.99 |
|
107. A(H 48,C 4,H 49) 108.51 0.000285 -0.02 108.49 |
|
108. A(C 5,C 4,H 49) 104.26 -0.004765 0.40 104.66 |
|
109. A(C 4,C 5,C 6) 119.07 -0.006314 -0.26 118.81 |
|
110. A(C 4,C 5,C 32) 119.93 -0.005707 -0.64 119.29 |
|
111. A(C 6,C 5,C 32) 119.97 0.011487 0.40 120.37 |
|
112. A(C 7,C 6,C 35) 113.21 -0.003827 -0.17 113.04 |
|
113. A(C 5,C 6,C 35) 119.96 0.004820 -0.09 119.86 |
|
114. A(C 5,C 6,C 7) 125.87 -0.001549 -0.12 125.75 |
|
115. A(C 6,C 7,H 51) 111.40 0.004872 -0.40 110.99 |
|
116. A(C 8,C 7,H 50) 110.43 0.000605 -0.15 110.28 |
|
117. A(C 6,C 7,H 50) 112.74 -0.000439 0.07 112.81 |
|
118. A(C 6,C 7,C 8) 105.19 -0.004569 0.44 105.64 |
|
119. A(H 50,C 7,H 51) 107.41 -0.001398 0.12 107.53 |
|
120. A(C 8,C 7,H 51) 109.67 0.001024 -0.11 109.56 |
|
121. A(C 7,C 8,C 9) 107.36 0.001689 -0.11 107.25 |
|
122. A(C 9,C 8,H 52) 109.28 -0.001517 0.23 109.50 |
|
123. A(C 7,C 8,H 52) 112.94 -0.000457 -0.01 112.93 |
|
124. A(C 9,C 8,H 53) 111.14 0.000667 -0.13 111.01 |
|
125. A(H 52,C 8,H 53) 107.92 0.000036 -0.03 107.89 |
|
126. A(C 7,C 8,H 53) 108.24 -0.000388 0.04 108.27 |
|
127. A(C 8,C 9,H 55) 110.61 0.000883 -0.03 110.58 |
|
128. A(C 10,C 9,H 55) 112.43 0.001197 -0.16 112.27 |
|
129. A(C 8,C 9,C 10) 111.38 -0.000792 -0.23 111.14 |
|
130. A(C 10,C 9,H 54) 107.44 -0.000122 0.23 107.67 |
|
131. A(C 8,C 9,H 54) 108.08 -0.001009 0.24 108.32 |
|
132. A(H 54,C 9,H 55) 106.64 -0.000263 -0.02 106.62 |
|
133. A(C 11,C 10,C 35) 119.72 -0.001499 0.19 119.91 |
|
134. A(C 9,C 10,C 35) 118.23 -0.002916 0.07 118.31 |
|
135. A(C 9,C 10,C 11) 122.01 0.004351 -0.33 121.68 |
|
136. A(C 10,C 11,C 37) 119.54 -0.001202 -0.09 119.45 |
|
137. A(C 12,C 11,C 37) 121.80 0.001621 0.08 121.88 |
|
138. A(C 10,C 11,C 12) 116.98 -0.001274 0.19 117.17 |
|
139. A(H 56,C 12,H 57) 106.43 0.000058 -0.07 106.36 |
|
140. A(C 13,C 12,H 57) 108.62 -0.000211 0.14 108.76 |
|
141. A(C 11,C 12,C 13) 116.84 -0.000477 0.09 116.93 |
|
142. A(C 11,C 12,H 57) 108.46 0.000804 -0.20 108.25 |
|
143. A(C 13,C 12,H 56) 109.10 0.000594 -0.09 109.02 |
|
144. A(C 11,C 12,H 56) 106.91 -0.000726 0.12 107.03 |
|
145. A(C 12,C 13,C 14) 115.60 -0.000341 0.02 115.61 |
|
146. A(H 58,C 13,H 59) 106.31 -0.000071 -0.03 106.28 |
|
147. A(C 12,C 13,H 59) 108.70 -0.000184 0.04 108.74 |
|
148. A(C 14,C 13,H 59) 108.56 0.000433 -0.20 108.36 |
|
149. A(C 14,C 13,H 58) 107.26 -0.000059 0.14 107.40 |
|
150. A(C 12,C 13,H 58) 110.01 0.000246 0.04 110.05 |
|
151. A(C 13,C 14,C 15) 117.74 -0.000489 -0.03 117.72 |
|
152. A(C 15,C 14,C 38) 119.86 0.000092 -0.01 119.85 |
|
153. A(C 13,C 14,C 38) 122.39 0.000403 0.04 122.43 |
|
154. A(C 14,C 15,C 16) 120.99 -0.000337 0.04 121.03 |
|
155. A(C 16,C 15,H 60) 119.69 0.000374 -0.05 119.64 |
|
156. A(C 14,C 15,H 60) 119.30 -0.000043 -0.00 119.30 |
|
157. A(C 15,C 16,H 61) 119.69 0.000129 -0.02 119.68 |
|
158. A(C 17,C 16,H 61) 119.82 0.000063 0.06 119.88 |
|
159. A(C 15,C 16,C 17) 120.48 -0.000194 -0.04 120.44 |
|
160. A(C 18,C 17,C 39) 120.72 0.000619 -0.29 120.43 |
|
161. A(C 16,C 17,C 39) 119.58 0.000193 -0.01 119.57 |
|
162. A(C 16,C 17,C 18) 119.65 -0.000811 0.29 119.94 |
|
163. A(C 19,C 18,H 62) 109.83 0.000333 -0.07 109.76 |
|
164. A(C 19,C 18,H 63) 109.48 -0.000064 0.15 109.63 |
|
165. A(H 62,C 18,H 63) 107.15 -0.000140 0.09 107.24 |
|
166. A(C 17,C 18,H 63) 109.04 -0.000131 0.21 109.25 |
|
167. A(C 17,C 18,H 62) 108.72 0.000239 0.03 108.75 |
|
168. A(C 17,C 18,C 19) 112.47 -0.000235 -0.39 112.08 |
|
169. A(C 20,C 19,H 65) 109.39 0.000055 0.18 109.57 |
|
170. A(C 20,C 19,H 64) 107.91 -0.000294 0.05 107.97 |
|
171. A(C 18,C 19,C 20) 113.06 0.000418 -0.41 112.65 |
|
172. A(C 18,C 19,H 64) 109.13 -0.000083 -0.03 109.10 |
|
173. A(H 64,C 19,H 65) 107.21 0.000014 0.10 107.31 |
|
174. A(C 18,C 19,H 65) 109.95 -0.000134 0.14 110.09 |
|
175. A(C 19,C 20,C 21) 119.95 -0.000428 0.35 120.29 |
|
176. A(C 21,C 20,C 40) 119.60 -0.000299 0.01 119.61 |
|
177. A(C 19,C 20,C 40) 120.38 0.000723 -0.36 120.02 |
|
178. A(C 20,C 21,C 22) 121.95 -0.000165 -0.05 121.90 |
|
179. A(C 22,C 21,H 66) 117.87 0.000189 -0.01 117.86 |
|
180. A(C 20,C 21,H 66) 120.18 -0.000024 0.06 120.24 |
|
181. A(C 21,C 22,C 23) 121.09 0.000184 0.09 121.18 |
|
182. A(C 23,C 22,C 42) 119.96 -0.000373 -0.05 119.91 |
|
183. A(C 21,C 22,C 42) 118.93 0.000180 -0.04 118.89 |
|
184. A(C 22,C 23,C 24) 120.95 -0.000254 0.03 120.98 |
|
185. A(C 24,C 23,H 67) 119.49 0.000187 0.00 119.49 |
|
186. A(C 22,C 23,H 67) 119.54 0.000053 0.02 119.56 |
|
187. A(C 23,C 24,C 29) 118.79 -0.001265 -0.06 118.73 |
|
188. A(C 23,C 24,C 25) 122.08 0.001746 0.14 122.22 |
|
189. A(C 25,C 24,C 29) 119.11 -0.000502 -0.07 119.04 |
|
190. A(C 24,C 25,C 26) 120.81 -0.000174 0.03 120.83 |
|
191. A(C 26,C 25,H 68) 120.87 0.000154 -0.01 120.87 |
|
192. A(C 24,C 25,H 68) 118.32 0.000013 -0.02 118.30 |
|
193. A(C 25,C 26,C 27) 120.52 -0.000441 0.01 120.54 |
|
194. A(C 27,C 26,H 69) 118.56 -0.000176 -0.05 118.52 |
|
195. A(C 25,C 26,H 69) 120.91 0.000622 0.03 120.94 |
|
196. A(C 26,C 27,C 28) 119.50 0.000458 -0.04 119.47 |
|
197. A(C 0,C 27,C 28) 119.97 -0.000358 0.02 119.99 |
|
198. A(C 0,C 27,C 26) 120.39 -0.000071 -0.01 120.38 |
|
199. A(C 29,C 28,C 33) 118.43 -0.003768 -0.23 118.19 |
|
200. A(C 27,C 28,C 33) 120.30 0.002962 0.17 120.47 |
|
201. A(C 27,C 28,C 29) 121.24 0.000859 0.05 121.29 |
|
202. A(C 28,C 29,C 30) 120.88 -0.000662 -0.06 120.82 |
|
203. A(C 24,C 29,C 30) 120.56 0.000926 0.04 120.59 |
|
204. A(C 24,C 29,C 28) 118.33 -0.000385 0.06 118.39 |
|
205. A(C 31,C 30,C 42) 120.23 -0.000840 0.06 120.29 |
|
206. A(C 29,C 30,C 42) 119.21 0.001480 0.02 119.23 |
|
207. A(C 29,C 30,C 31) 119.87 -0.000698 -0.05 119.83 |
|
208. A(C 32,C 31,C 34) 121.92 0.003240 -0.00 121.92 |
|
209. A(C 30,C 31,C 34) 117.42 -0.001886 -0.03 117.39 |
|
210. A(C 30,C 31,C 32) 120.42 -0.001383 0.04 120.45 |
|
211. A(C 31,C 32,C 33) 119.77 0.002841 -0.35 119.41 |
|
212. A(C 5,C 32,C 33) 125.28 0.011248 0.18 125.46 |
|
213. A(C 5,C 32,C 31) 113.54 -0.014831 0.42 113.96 |
|
214. A(C 28,C 33,C 32) 114.85 0.003508 0.12 114.97 |
|
215. A(C 2,C 33,C 32) 106.97 -0.005172 0.18 107.15 |
|
216. A(C 2,C 33,C 28) 108.03 -0.001054 0.22 108.25 |
|
217. A(C 32,C 33,H 70) 107.29 -0.001086 -0.15 107.14 |
|
218. A(C 28,C 33,H 70) 106.57 0.000241 -0.13 106.44 |
|
219. A(C 2,C 33,H 70) 113.31 0.003924 -0.24 113.07 |
|
220. A(C 35,C 34,C 36) 118.29 -0.002540 0.14 118.43 |
|
221. A(C 31,C 34,C 36) 121.19 -0.000507 -0.03 121.17 |
|
222. A(C 31,C 34,C 35) 120.52 0.003053 -0.12 120.40 |
|
223. A(C 10,C 35,C 34) 121.09 0.005370 -0.36 120.74 |
|
224. A(C 6,C 35,C 34) 114.87 -0.011869 0.50 115.37 |
|
225. A(C 6,C 35,C 10) 123.61 0.006320 -0.02 123.59 |
|
226. A(C 37,C 36,C 41) 119.93 0.000393 -0.08 119.85 |
|
227. A(C 34,C 36,C 41) 120.11 0.000934 0.05 120.17 |
|
228. A(C 34,C 36,C 37) 119.91 -0.001387 0.04 119.94 |
|
229. A(C 36,C 37,C 38) 119.92 0.000568 0.11 120.03 |
|
230. A(C 11,C 37,C 38) 120.09 -0.001221 -0.07 120.03 |
|
231. A(C 11,C 37,C 36) 119.97 0.000666 -0.05 119.92 |
|
232. A(C 37,C 38,C 39) 119.66 -0.000638 -0.03 119.64 |
|
233. A(C 14,C 38,C 39) 118.96 0.000516 -0.03 118.93 |
|
234. A(C 14,C 38,C 37) 121.37 0.000119 0.06 121.44 |
|
235. A(C 38,C 39,C 40) 119.60 -0.000278 -0.04 119.56 |
|
236. A(C 17,C 39,C 40) 120.50 0.000545 0.02 120.52 |
|
237. A(C 17,C 39,C 38) 119.89 -0.000272 0.03 119.93 |
|
238. A(C 39,C 40,C 41) 120.22 0.000927 0.03 120.25 |
|
239. A(C 20,C 40,C 41) 119.96 0.000824 0.01 119.97 |
|
240. A(C 20,C 40,C 39) 119.76 -0.001759 -0.03 119.73 |
|
241. A(C 40,C 41,C 42) 120.60 0.000301 -0.06 120.54 |
|
242. A(C 36,C 41,C 42) 118.90 0.000637 0.04 118.93 |
|
243. A(C 36,C 41,C 40) 120.46 -0.000965 0.03 120.48 |
|
244. A(C 30,C 42,C 41) 121.74 0.001516 -0.07 121.67 |
|
245. A(C 22,C 42,C 41) 118.38 -0.000898 0.05 118.43 |
|
246. A(C 22,C 42,C 30) 119.84 -0.000633 0.02 119.85 |
|
247. D(C 2,C 1,C 0,C 27) -5.61 -0.000089 -0.29 -5.89 |
|
248. D(H 44,C 1,C 0,C 27) 175.42 0.000487 0.17 175.59 |
|
249. D(H 44,C 1,C 0,H 43) -3.85 -0.000624 0.39 -3.46 |
|
250. D(C 2,C 1,C 0,H 43) 175.12 -0.001201 -0.07 175.05 |
|
251. D(C 3,C 2,C 1,H 44) -14.02 0.002816 -1.47 -15.49 |
|
252. D(C 33,C 2,C 1,C 0) 39.32 0.001556 -0.34 38.97 |
|
253. D(C 33,C 2,C 1,H 44) -141.67 0.000998 -0.78 -142.46 |
|
254. D(H 45,C 2,C 1,H 44) 106.45 0.001356 -1.28 105.18 |
|
255. D(H 45,C 2,C 1,C 0) -72.56 0.001914 -0.84 -73.39 |
|
256. D(C 3,C 2,C 1,C 0) 166.97 0.003374 -1.03 165.94 |
|
257. D(H 46,C 3,C 2,C 33) 163.52 -0.002977 0.27 163.79 |
|
258. D(C 4,C 3,C 2,C 33) -73.32 -0.003992 0.13 -73.18 |
|
259. D(C 4,C 3,C 2,C 1) 158.10 -0.004401 0.44 158.55 |
|
260. D(H 47,C 3,C 2,C 33) 44.31 -0.002740 0.35 44.66 |
|
261. D(H 46,C 3,C 2,C 1) 34.94 -0.003386 0.58 35.52 |
|
262. D(H 47,C 3,C 2,H 45) 154.76 -0.003702 0.60 155.35 |
|
263. D(C 4,C 3,C 2,H 45) 37.13 -0.004955 0.38 37.51 |
|
264. D(H 47,C 3,C 2,C 1) -84.27 -0.003148 0.66 -83.61 |
|
265. D(H 46,C 3,C 2,H 45) -86.04 -0.003939 0.52 -85.51 |
|
266. D(H 48,C 4,C 3,C 2) -77.21 -0.002144 -1.03 -78.24 |
|
267. D(C 5,C 4,C 3,C 2) 51.96 0.003716 -1.13 50.83 |
|
268. D(H 48,C 4,C 3,H 47) 162.14 -0.004009 -0.95 161.19 |
|
269. D(H 49,C 4,C 3,C 2) 163.80 -0.003825 -0.51 163.29 |
|
270. D(H 49,C 4,C 3,H 46) -75.45 -0.005293 -0.25 -75.70 |
|
271. D(H 49,C 4,C 3,H 47) 43.15 -0.005691 -0.43 42.72 |
|
272. D(C 5,C 4,C 3,H 46) 172.70 0.002248 -0.86 171.84 |
|
273. D(C 5,C 4,C 3,H 47) -68.69 0.001850 -1.04 -69.74 |
|
274. D(H 48,C 4,C 3,H 46) 43.54 -0.003612 -0.76 42.77 |
|
275. D(C 6,C 5,C 4,H 48) -83.56 -0.000653 0.99 -82.57 |
|
276. D(C 6,C 5,C 4,H 49) 34.94 0.000202 0.95 35.89 |
|
277. D(C 6,C 5,C 4,C 3) 148.01 -0.003555 0.85 148.86 |
|
278. D(C 32,C 5,C 4,H 48) 108.04 0.000974 2.42 110.46 |
|
279. D(C 32,C 5,C 4,H 49) -133.45 0.001829 2.38 -131.08 |
|
280. D(C 32,C 5,C 4,C 3) -20.39 -0.001928 2.28 -18.11 |
|
281. D(C 35,C 6,C 5,C 4) 154.19 -0.009565 3.67 157.86 |
|
282. D(C 35,C 6,C 5,C 32) -37.42 -0.013228 2.11 -35.31 |
|
283. D(C 7,C 6,C 5,C 4) -13.80 -0.005737 4.75 -9.04 |
|
284. D(C 7,C 6,C 5,C 32) 154.60 -0.009401 3.19 157.79 |
|
285. D(H 51,C 7,C 6,C 35) 70.28 -0.000101 0.82 71.10 |
|
286. D(H 50,C 7,C 6,C 5) -0.18 -0.001417 -0.32 -0.50 |
|
287. D(C 8,C 7,C 6,C 35) -48.47 -0.001158 0.89 -47.57 |
|
288. D(C 8,C 7,C 6,C 5) 120.22 -0.003873 -0.15 120.07 |
|
289. D(H 51,C 7,C 6,C 5) -121.03 -0.002816 -0.22 -121.26 |
|
290. D(H 50,C 7,C 6,C 35) -168.87 0.001298 0.72 -168.14 |
|
291. D(H 53,C 8,C 7,H 51) -167.40 -0.002289 0.58 -166.83 |
|
292. D(H 53,C 8,C 7,H 50) 74.42 -0.001568 0.60 75.02 |
|
293. D(H 52,C 8,C 7,H 51) 73.18 -0.001791 0.59 73.77 |
|
294. D(H 52,C 8,C 7,C 6) -166.92 0.001901 0.31 -166.61 |
|
295. D(H 52,C 8,C 7,H 50) -45.00 -0.001071 0.61 -44.39 |
|
296. D(C 9,C 8,C 7,H 51) -47.34 -0.000761 0.38 -46.96 |
|
297. D(H 53,C 8,C 7,C 6) -47.50 0.001403 0.30 -47.20 |
|
298. D(C 9,C 8,C 7,H 50) -165.53 -0.000041 0.40 -165.12 |
|
299. D(C 9,C 8,C 7,C 6) 72.56 0.002931 0.10 72.66 |
|
300. D(H 55,C 9,C 8,H 53) -59.31 -0.001941 -0.55 -59.86 |
|
301. D(H 55,C 9,C 8,C 7) -177.50 -0.002871 -0.46 -177.96 |
|
302. D(H 55,C 9,C 8,H 52) 59.69 -0.002452 -0.52 59.17 |
|
303. D(H 54,C 9,C 8,H 52) -56.71 -0.002035 -0.61 -57.32 |
|
304. D(H 54,C 9,C 8,H 53) -175.70 -0.001525 -0.65 -176.35 |
|
305. D(C 10,C 9,C 8,H 53) 66.50 -0.000301 -0.95 65.55 |
|
306. D(H 54,C 9,C 8,C 7) 66.11 -0.002454 -0.55 65.56 |
|
307. D(C 10,C 9,C 8,H 52) -174.51 -0.000811 -0.91 -175.42 |
|
308. D(C 10,C 9,C 8,C 7) -51.69 -0.001231 -0.86 -52.55 |
|
309. D(C 11,C 10,C 9,C 8) -170.18 -0.001356 0.81 -169.37 |
|
310. D(C 11,C 10,C 9,H 54) 71.64 0.000392 0.49 72.13 |
|
311. D(C 35,C 10,C 9,H 55) 132.23 -0.001741 0.77 133.00 |
|
312. D(C 35,C 10,C 9,C 8) 7.43 -0.003211 1.11 8.54 |
|
313. D(C 11,C 10,C 9,H 55) -45.39 0.000115 0.47 -44.91 |
|
314. D(C 35,C 10,C 9,H 54) -110.75 -0.001464 0.79 -109.96 |
|
315. D(C 37,C 11,C 10,C 35) -14.51 -0.001969 0.22 -14.30 |
|
316. D(C 37,C 11,C 10,C 9) 163.07 -0.003881 0.46 163.53 |
|
317. D(C 12,C 11,C 10,C 35) -180.00 0.001396 -0.94 -180.94 |
|
318. D(C 12,C 11,C 10,C 9) -2.42 -0.000516 -0.69 -3.11 |
|
319. D(H 57,C 12,C 11,C 37) 135.21 0.000727 -0.80 134.41 |
|
320. D(H 57,C 12,C 11,C 10) -59.66 -0.003171 0.36 -59.29 |
|
321. D(H 56,C 12,C 11,C 37) -110.39 0.000818 -0.92 -111.31 |
|
322. D(H 56,C 12,C 11,C 10) 54.74 -0.003080 0.24 54.99 |
|
323. D(C 13,C 12,C 11,C 37) 12.10 0.000695 -0.89 11.22 |
|
324. D(C 13,C 12,C 11,C 10) 177.24 -0.003203 0.28 177.52 |
|
325. D(H 59,C 13,C 12,H 56) -17.16 -0.000415 1.34 -15.82 |
|
326. D(H 58,C 13,C 12,H 57) -17.56 -0.000086 1.28 -16.27 |
|
327. D(H 58,C 13,C 12,H 56) -133.19 -0.000361 1.34 -131.85 |
|
328. D(H 58,C 13,C 12,C 11) 105.46 0.000468 1.19 106.65 |
|
329. D(H 59,C 13,C 12,C 11) -138.51 0.000414 1.19 -137.31 |
|
330. D(C 14,C 13,C 12,H 57) -139.20 0.000045 1.06 -138.14 |
|
331. D(C 14,C 13,C 12,H 56) 105.17 -0.000230 1.12 106.29 |
|
332. D(H 59,C 13,C 12,H 57) 98.47 -0.000140 1.28 99.76 |
|
333. D(C 14,C 13,C 12,C 11) -16.18 0.000599 0.97 -15.21 |
|
334. D(C 38,C 14,C 13,H 58) -111.80 -0.001296 -0.81 -112.61 |
|
335. D(C 38,C 14,C 13,H 59) 133.70 -0.001397 -0.74 132.96 |
|
336. D(C 15,C 14,C 13,H 58) 67.46 -0.000869 -0.52 66.94 |
|
337. D(C 15,C 14,C 13,H 59) -47.03 -0.000970 -0.45 -47.48 |
|
338. D(C 38,C 14,C 13,C 12) 11.30 -0.001254 -0.64 10.66 |
|
339. D(C 15,C 14,C 13,C 12) -169.44 -0.000827 -0.36 -169.79 |
|
340. D(H 60,C 15,C 14,C 38) 178.96 0.000077 -0.05 178.91 |
|
341. D(H 60,C 15,C 14,C 13) -0.33 -0.000341 -0.32 -0.65 |
|
342. D(C 16,C 15,C 14,C 38) -3.01 -0.000117 -0.14 -3.15 |
|
343. D(C 16,C 15,C 14,C 13) 177.71 -0.000536 -0.42 177.29 |
|
344. D(H 61,C 16,C 15,C 14) -177.65 -0.000090 0.18 -177.47 |
|
345. D(C 17,C 16,C 15,H 60) -179.08 -0.000182 -0.12 -179.20 |
|
346. D(C 17,C 16,C 15,C 14) 2.89 0.000022 -0.03 2.87 |
|
347. D(H 61,C 16,C 15,H 60) 0.37 -0.000293 0.09 0.46 |
|
348. D(C 39,C 17,C 16,H 61) -178.37 0.000145 -0.01 -178.38 |
|
349. D(C 39,C 17,C 16,C 15) 1.08 0.000034 0.20 1.28 |
|
350. D(C 18,C 17,C 16,H 61) 4.12 0.000076 0.12 4.25 |
|
351. D(C 18,C 17,C 16,C 15) -176.42 -0.000035 0.33 -176.09 |
|
352. D(H 63,C 18,C 17,C 39) 154.20 -0.000450 1.44 155.64 |
|
353. D(H 62,C 18,C 17,C 39) -89.30 -0.000556 1.68 -87.62 |
|
354. D(H 62,C 18,C 17,C 16) 88.18 -0.000498 1.56 89.73 |
|
355. D(H 63,C 18,C 17,C 16) -28.33 -0.000392 1.32 -27.01 |
|
356. D(C 19,C 18,C 17,C 39) 32.56 -0.000122 1.36 33.92 |
|
357. D(C 19,C 18,C 17,C 16) -149.97 -0.000064 1.23 -148.73 |
|
358. D(H 65,C 19,C 18,H 63) 74.35 0.000628 -2.59 71.75 |
|
359. D(H 65,C 19,C 18,C 17) -164.27 0.000260 -2.48 -166.74 |
|
360. D(H 64,C 19,C 18,H 63) -42.98 0.000737 -2.77 -45.75 |
|
361. D(H 64,C 19,C 18,H 62) -160.37 0.000749 -2.93 -163.30 |
|
362. D(H 64,C 19,C 18,C 17) 78.41 0.000369 -2.66 75.75 |
|
363. D(C 20,C 19,C 18,H 63) -163.08 0.000895 -2.55 -165.63 |
|
364. D(H 65,C 19,C 18,H 62) -43.04 0.000641 -2.75 -45.79 |
|
365. D(C 20,C 19,C 18,H 62) 79.53 0.000907 -2.71 76.82 |
|
366. D(C 20,C 19,C 18,C 17) -41.69 0.000527 -2.43 -44.12 |
|
367. D(C 40,C 20,C 19,H 65) 153.32 -0.000097 2.23 155.56 |
|
368. D(C 40,C 20,C 19,H 64) -90.35 -0.000213 2.47 -87.88 |
|
369. D(C 40,C 20,C 19,C 18) 30.44 -0.000255 2.21 32.65 |
|
370. D(C 21,C 20,C 19,H 65) -29.91 -0.000181 2.26 -27.65 |
|
371. D(C 21,C 20,C 19,H 64) 86.42 -0.000297 2.50 88.91 |
|
372. D(C 21,C 20,C 19,C 18) -152.79 -0.000339 2.23 -150.56 |
|
373. D(C 22,C 21,C 20,C 19) -177.00 -0.000542 0.53 -176.48 |
|
374. D(H 66,C 21,C 20,C 40) 179.75 -0.000428 0.36 180.11 |
|
375. D(H 66,C 21,C 20,C 19) 2.96 -0.000379 0.35 3.31 |
|
376. D(C 22,C 21,C 20,C 40) -0.21 -0.000592 0.54 0.33 |
|
377. D(C 42,C 22,C 21,H 66) -173.39 0.000444 0.26 -173.13 |
|
378. D(C 42,C 22,C 21,C 20) 6.57 0.000604 0.08 6.66 |
|
379. D(C 23,C 22,C 21,H 66) 8.48 0.000799 0.02 8.51 |
|
380. D(C 23,C 22,C 21,C 20) -171.56 0.000959 -0.15 -171.71 |
|
381. D(H 67,C 23,C 22,C 42) -179.51 -0.000150 0.59 -178.92 |
|
382. D(H 67,C 23,C 22,C 21) -1.40 -0.000499 0.83 -0.57 |
|
383. D(C 24,C 23,C 22,C 42) -1.19 -0.000739 0.45 -0.74 |
|
384. D(C 24,C 23,C 22,C 21) 176.92 -0.001088 0.69 177.61 |
|
385. D(C 29,C 24,C 23,H 67) -174.22 0.000342 -0.26 -174.48 |
|
386. D(C 29,C 24,C 23,C 22) 7.46 0.000933 -0.13 7.33 |
|
387. D(C 25,C 24,C 23,H 67) 7.64 0.001125 -0.61 7.03 |
|
388. D(C 25,C 24,C 23,C 22) -170.68 0.001716 -0.47 -171.16 |
|
389. D(H 68,C 25,C 24,C 29) 177.44 -0.000556 0.39 177.84 |
|
390. D(H 68,C 25,C 24,C 23) -4.42 -0.001355 0.74 -3.68 |
|
391. D(C 26,C 25,C 24,C 29) -3.22 -0.001197 0.58 -2.63 |
|
392. D(C 26,C 25,C 24,C 23) 174.92 -0.001996 0.93 175.85 |
|
393. D(H 69,C 26,C 25,H 68) 3.79 0.000754 -0.15 3.64 |
|
394. D(H 69,C 26,C 25,C 24) -175.53 0.001412 -0.34 -175.87 |
|
395. D(C 27,C 26,C 25,H 68) -175.24 0.000418 -0.05 -175.29 |
|
396. D(C 27,C 26,C 25,C 24) 5.44 0.001076 -0.24 5.20 |
|
397. D(C 28,C 27,C 26,H 69) 179.75 -0.000065 -0.25 179.51 |
|
398. D(C 28,C 27,C 26,C 25) -1.20 0.000270 -0.35 -1.54 |
|
399. D(C 0,C 27,C 26,H 69) -4.48 0.000368 -0.47 -4.95 |
|
400. D(C 0,C 27,C 26,C 25) 174.57 0.000704 -0.57 174.00 |
|
401. D(C 28,C 27,C 0,H 43) 165.55 0.000309 0.21 165.76 |
|
402. D(C 28,C 27,C 0,C 1) -13.75 -0.000758 0.42 -13.33 |
|
403. D(C 26,C 27,C 0,H 43) -10.19 -0.000161 0.43 -9.76 |
|
404. D(C 26,C 27,C 0,C 1) 170.50 -0.001228 0.65 171.14 |
|
405. D(C 33,C 28,C 27,C 26) 172.66 0.000328 -0.11 172.55 |
|
406. D(C 33,C 28,C 27,C 0) -3.12 -0.000115 0.13 -2.99 |
|
407. D(C 29,C 28,C 27,C 26) -5.30 -0.001393 0.57 -4.74 |
|
408. D(C 29,C 28,C 27,C 0) 178.91 -0.001837 0.81 179.72 |
|
409. D(C 30,C 29,C 28,C 33) 14.79 0.000812 0.04 14.83 |
|
410. D(C 30,C 29,C 28,C 27) -167.21 0.002634 -0.61 -167.82 |
|
411. D(C 24,C 29,C 28,C 33) -170.64 -0.000597 0.44 -170.20 |
|
412. D(C 24,C 29,C 28,C 27) 7.36 0.001225 -0.21 7.15 |
|
413. D(C 30,C 29,C 24,C 25) 171.50 -0.001276 0.05 171.55 |
|
414. D(C 30,C 29,C 24,C 23) -6.69 -0.000559 -0.31 -7.00 |
|
415. D(C 28,C 29,C 24,C 25) -3.09 0.000218 -0.35 -3.43 |
|
416. D(C 28,C 29,C 24,C 23) 178.72 0.000934 -0.71 178.01 |
|
417. D(C 42,C 30,C 29,C 28) 174.07 -0.001687 0.82 174.89 |
|
418. D(C 42,C 30,C 29,C 24) -0.39 -0.000173 0.41 0.02 |
|
419. D(C 31,C 30,C 29,C 28) 3.55 -0.001209 0.59 4.14 |
|
420. D(C 31,C 30,C 29,C 24) -170.90 0.000304 0.18 -170.73 |
|
421. D(C 34,C 31,C 30,C 42) -3.91 -0.000793 -0.29 -4.20 |
|
422. D(C 34,C 31,C 30,C 29) 166.51 -0.001053 -0.05 166.46 |
|
423. D(C 32,C 31,C 30,C 42) -178.43 -0.000639 -0.75 -179.19 |
|
424. D(C 32,C 31,C 30,C 29) -8.01 -0.000899 -0.51 -8.53 |
|
425. D(C 33,C 32,C 31,C 34) 179.35 0.002144 -0.66 178.70 |
|
426. D(C 33,C 32,C 31,C 30) -6.38 0.001682 -0.19 -6.57 |
|
427. D(C 5,C 32,C 31,C 34) -13.53 0.000256 0.54 -12.99 |
|
428. D(C 5,C 32,C 31,C 30) 160.74 -0.000206 1.01 161.75 |
|
429. D(C 33,C 32,C 5,C 6) -162.24 0.003979 -0.35 -162.58 |
|
430. D(C 33,C 32,C 5,C 4) 6.06 0.000236 -1.85 4.21 |
|
431. D(C 31,C 32,C 5,C 6) 31.47 0.007538 -1.54 29.94 |
|
432. D(C 31,C 32,C 5,C 4) -160.23 0.003796 -3.04 -163.27 |
|
433. D(H 70,C 33,C 32,C 5) 99.85 0.004502 -0.27 99.58 |
|
434. D(C 28,C 33,C 32,C 31) 23.60 0.000302 0.89 24.49 |
|
435. D(C 28,C 33,C 32,C 5) -141.90 0.006165 -0.49 -142.39 |
|
436. D(C 2,C 33,C 32,C 5) -22.04 0.003333 -0.01 -22.05 |
|
437. D(H 70,C 33,C 28,C 29) 90.94 0.000094 -1.08 89.86 |
|
438. D(H 70,C 33,C 28,C 27) -87.08 -0.001668 -0.42 -87.49 |
|
439. D(C 32,C 33,C 28,C 29) -27.71 -0.000791 -0.86 -28.57 |
|
440. D(C 32,C 33,C 28,C 27) 154.27 -0.002553 -0.20 154.07 |
|
441. D(C 2,C 33,C 28,C 29) -146.98 0.004313 -1.32 -148.31 |
|
442. D(C 2,C 33,C 28,C 27) 35.00 0.002551 -0.66 34.34 |
|
443. D(H 70,C 33,C 2,H 45) -177.77 0.000681 0.77 -177.01 |
|
444. D(H 70,C 33,C 2,C 3) -64.08 -0.001947 0.90 -63.19 |
|
445. D(H 70,C 33,C 2,C 1) 66.68 0.000149 0.62 67.30 |
|
446. D(C 32,C 33,C 2,H 45) -59.75 -0.001765 0.54 -59.21 |
|
447. D(C 32,C 33,C 2,C 3) 53.94 -0.004393 0.67 54.61 |
|
448. D(C 2,C 33,C 32,C 31) 143.46 -0.002530 1.37 144.83 |
|
449. D(C 32,C 33,C 2,C 1) -175.29 -0.002296 0.40 -174.90 |
|
450. D(C 28,C 33,C 2,H 45) 64.40 -0.001261 0.94 65.34 |
|
451. D(C 28,C 33,C 2,C 3) 178.09 -0.003889 1.07 179.16 |
|
452. D(H 70,C 33,C 32,C 31) -94.65 -0.001361 1.11 -93.54 |
|
453. D(C 28,C 33,C 2,C 1) -51.15 -0.001792 0.79 -50.36 |
|
454. D(C 36,C 34,C 31,C 32) -178.02 0.000823 0.36 -177.66 |
|
455. D(C 36,C 34,C 31,C 30) 7.55 0.001255 -0.11 7.44 |
|
456. D(C 35,C 34,C 31,C 32) 1.47 0.001580 0.34 1.81 |
|
457. D(C 35,C 34,C 31,C 30) -172.96 0.002012 -0.13 -173.09 |
|
458. D(C 10,C 35,C 34,C 31) -177.64 0.001332 -1.12 -178.77 |
|
459. D(C 6,C 35,C 34,C 36) 174.65 0.000963 -0.17 174.48 |
|
460. D(C 6,C 35,C 34,C 31) -4.85 0.000219 -0.14 -4.99 |
|
461. D(C 34,C 35,C 10,C 11) 7.54 -0.000528 1.00 8.54 |
|
462. D(C 34,C 35,C 10,C 9) -170.13 0.001138 0.80 -169.33 |
|
463. D(C 6,C 35,C 10,C 11) -164.60 0.002026 -0.13 -164.74 |
|
464. D(C 6,C 35,C 10,C 9) 17.73 0.003692 -0.33 17.39 |
|
465. D(C 34,C 35,C 6,C 7) -168.01 0.001200 -1.76 -169.77 |
|
466. D(C 34,C 35,C 6,C 5) 22.57 0.004461 -1.01 21.56 |
|
467. D(C 10,C 35,C 6,C 7) 4.58 -0.000070 -0.79 3.79 |
|
468. D(C 10,C 35,C 34,C 36) 1.86 0.002076 -1.16 0.71 |
|
469. D(C 10,C 35,C 6,C 5) -164.85 0.003191 -0.03 -164.89 |
|
470. D(C 41,C 36,C 34,C 35) 173.36 -0.002120 0.64 174.00 |
|
471. D(C 41,C 36,C 34,C 31) -7.14 -0.001352 0.61 -6.52 |
|
472. D(C 37,C 36,C 34,C 35) -4.08 -0.000596 0.18 -3.90 |
|
473. D(C 37,C 36,C 34,C 31) 175.42 0.000172 0.16 175.58 |
|
474. D(C 38,C 37,C 36,C 34) 175.88 -0.001441 0.56 176.44 |
|
475. D(C 11,C 37,C 36,C 41) 179.72 -0.000599 0.53 180.25 |
|
476. D(C 11,C 37,C 36,C 34) -2.83 -0.002107 0.99 -1.84 |
|
477. D(C 38,C 37,C 11,C 12) -1.66 -0.001064 0.41 -1.26 |
|
478. D(C 38,C 37,C 11,C 10) -166.43 0.002927 -0.81 -167.24 |
|
479. D(C 36,C 37,C 11,C 12) 177.05 -0.000373 -0.01 177.04 |
|
480. D(C 38,C 37,C 36,C 41) -1.57 0.000066 0.11 -1.46 |
|
481. D(C 36,C 37,C 11,C 10) 12.28 0.003617 -1.23 11.05 |
|
482. D(C 39,C 38,C 37,C 36) -2.40 -0.000066 0.14 -2.26 |
|
483. D(C 39,C 38,C 37,C 11) 176.31 0.000625 -0.28 176.03 |
|
484. D(C 14,C 38,C 37,C 36) 177.00 -0.000475 0.39 177.39 |
|
485. D(C 14,C 38,C 37,C 11) -4.29 0.000217 -0.02 -4.32 |
|
486. D(C 39,C 38,C 14,C 15) -0.80 0.000122 0.13 -0.67 |
|
487. D(C 39,C 38,C 14,C 13) 178.45 0.000553 0.42 178.88 |
|
488. D(C 37,C 38,C 14,C 15) 179.80 0.000534 -0.13 179.68 |
|
489. D(C 37,C 38,C 14,C 13) -0.95 0.000966 0.16 -0.78 |
|
490. D(C 40,C 39,C 38,C 14) -174.28 0.000269 -0.35 -174.63 |
|
491. D(C 17,C 39,C 38,C 37) -175.89 -0.000460 0.30 -175.59 |
|
492. D(C 17,C 39,C 38,C 14) 4.70 -0.000059 0.05 4.74 |
|
493. D(C 40,C 39,C 17,C 18) -8.41 -0.000319 0.07 -8.34 |
|
494. D(C 40,C 39,C 17,C 16) 174.11 -0.000352 0.19 174.30 |
|
495. D(C 38,C 39,C 17,C 18) 172.62 0.000021 -0.33 172.29 |
|
496. D(C 40,C 39,C 38,C 37) 5.13 -0.000132 -0.10 5.03 |
|
497. D(C 38,C 39,C 17,C 16) -4.86 -0.000013 -0.21 -5.07 |
|
498. D(C 41,C 40,C 20,C 21) -5.89 -0.000100 -0.65 -6.53 |
|
499. D(C 41,C 40,C 20,C 19) 170.89 -0.000188 -0.61 170.28 |
|
500. D(C 39,C 40,C 20,C 21) 177.07 0.000037 -0.84 176.23 |
|
501. D(C 39,C 40,C 20,C 19) -6.15 -0.000051 -0.81 -6.95 |
|
502. D(C 41,C 40,C 39,C 38) -3.96 0.000211 -0.19 -4.15 |
|
503. D(C 41,C 40,C 39,C 17) 177.07 0.000549 -0.59 176.48 |
|
504. D(C 20,C 40,C 39,C 38) 173.07 0.000070 0.01 173.08 |
|
505. D(C 20,C 40,C 39,C 17) -5.90 0.000409 -0.40 -6.29 |
|
506. D(C 42,C 41,C 40,C 39) -177.48 0.000507 0.31 -177.17 |
|
507. D(C 42,C 41,C 40,C 20) 5.50 0.000725 0.12 5.61 |
|
508. D(C 36,C 41,C 40,C 39) -0.01 -0.000197 0.43 0.42 |
|
509. D(C 36,C 41,C 40,C 20) -177.04 0.000021 0.24 -176.80 |
|
510. D(C 42,C 41,C 36,C 37) -179.71 -0.000653 -0.28 -179.98 |
|
511. D(C 42,C 41,C 36,C 34) 2.85 0.000917 -0.74 2.11 |
|
512. D(C 40,C 41,C 36,C 37) 2.79 0.000046 -0.39 2.39 |
|
513. D(C 40,C 41,C 36,C 34) -174.65 0.001616 -0.86 -175.51 |
|
514. D(C 30,C 42,C 41,C 36) 0.74 -0.000318 0.36 1.10 |
|
515. D(C 22,C 42,C 41,C 40) 0.87 -0.000656 0.50 1.36 |
|
516. D(C 22,C 42,C 41,C 36) -176.63 0.000077 0.38 -176.26 |
|
517. D(C 41,C 42,C 30,C 31) -0.13 0.000478 0.16 0.03 |
|
518. D(C 41,C 42,C 30,C 29) -170.62 0.000942 -0.06 -170.68 |
|
519. D(C 22,C 42,C 30,C 31) 177.21 0.000071 0.14 177.35 |
|
520. D(C 22,C 42,C 30,C 29) 6.72 0.000536 -0.08 6.64 |
|
521. D(C 41,C 42,C 22,C 23) 171.38 -0.000295 -0.36 171.01 |
|
522. D(C 41,C 42,C 22,C 21) -6.78 0.000045 -0.61 -7.38 |
|
523. D(C 30,C 42,C 22,C 23) -6.05 0.000034 -0.34 -6.39 |
|
524. D(C 30,C 42,C 41,C 40) 178.24 -0.001051 0.48 178.72 |
|
525. D(C 30,C 42,C 22,C 21) 175.80 0.000374 -0.59 175.21 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 48 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.873994 -2.277631 4.583702 |
|
C 5.799741 -1.926892 3.296959 |
|
C 7.012783 -1.363829 2.621563 |
|
C 6.964600 -1.297871 1.104402 |
|
C 7.973004 -0.257352 0.615617 |
|
C 9.345681 -0.518811 1.250781 |
|
C 10.455690 -0.199687 0.559907 |
|
C 10.506715 0.228727 -0.897058 |
|
C 11.126515 1.628256 -0.893987 |
|
C 12.608153 1.464520 -0.580877 |
|
C 12.812902 0.654150 0.673914 |
|
C 14.041600 0.555872 1.274391 |
|
C 15.195876 1.231335 0.589656 |
|
C 16.551439 1.168359 1.293500 |
|
C 16.514629 0.758032 2.735714 |
|
C 17.672899 0.892469 3.469880 |
|
C 17.701748 0.586098 4.825798 |
|
C 16.583083 0.084482 5.451133 |
|
C 16.598515 -0.159737 6.931423 |
|
C 15.706808 -1.328884 7.327061 |
|
C 14.378006 -1.302008 6.630308 |
|
C 13.279683 -1.833328 7.227540 |
|
C 12.019831 -1.892281 6.568346 |
|
C 10.872722 -2.278836 7.245191 |
|
C 9.629861 -2.287804 6.606949 |
|
C 8.418700 -2.499030 7.313813 |
|
C 7.215860 -2.419229 6.678213 |
|
C 7.154095 -2.231985 5.276888 |
|
C 8.320913 -2.098348 4.559477 |
|
C 9.578631 -2.045385 5.205916 |
|
C 10.738572 -1.656274 4.501468 |
|
C 10.631493 -1.215107 3.110088 |
|
C 9.432996 -1.341722 2.421895 |
|
C 8.292104 -2.066105 3.059579 |
|
C 11.772364 -0.553468 2.535320 |
|
C 11.690106 0.023995 1.256191 |
|
C 13.006880 -0.476046 3.234676 |
|
C 14.130600 0.093691 2.613205 |
|
C 15.356827 0.241984 3.343522 |
|
C 15.412136 -0.143757 4.703014 |
|
C 14.276964 -0.777480 5.304502 |
|
C 13.096992 -0.934779 4.582311 |
|
C 11.941618 -1.511500 5.195518 |
|
H 5.011378 -2.614360 5.139300 |
|
H 4.886040 -2.012713 2.727950 |
|
H 7.163988 -0.333397 2.992524 |
|
H 5.943683 -1.066387 0.790437 |
|
H 7.248969 -2.252552 0.655764 |
|
H 7.620537 0.763495 0.723082 |
|
H 8.114633 -0.463948 -0.445436 |
|
H 9.525246 0.251477 -1.364932 |
|
H 11.133311 -0.446322 -1.481078 |
|
H 11.010088 2.148149 -1.848920 |
|
H 10.627651 2.221757 -0.126245 |
|
H 13.079614 0.918691 -1.411431 |
|
H 13.098748 2.438527 -0.529107 |
|
H 14.915699 2.280358 0.448436 |
|
H 15.298984 0.802142 -0.412225 |
|
H 17.213709 0.469778 0.770946 |
|
H 17.028017 2.150660 1.226937 |
|
H 18.563214 1.273847 2.988671 |
|
H 18.611252 0.738491 5.389732 |
|
H 16.264567 0.750532 7.442369 |
|
H 17.624355 -0.354294 7.254016 |
|
H 16.208215 -2.267999 7.063745 |
|
H 15.553182 -1.334845 8.408148 |
|
H 13.344136 -2.231495 8.231222 |
|
H 10.936012 -2.549461 8.290071 |
|
H 8.473806 -2.717229 8.370540 |
|
H 6.290075 -2.514344 7.227217 |
|
H 8.345252 -3.114874 2.724260 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.100240 -4.304099 8.661942 |
|
1 C 6.0000 0 12.011 10.959921 -3.641298 6.230350 |
|
2 C 6.0000 0 12.011 13.252239 -2.577263 4.954035 |
|
3 C 6.0000 0 12.011 13.161186 -2.452621 2.087017 |
|
4 C 6.0000 0 12.011 15.066794 -0.486325 1.163348 |
|
5 C 6.0000 0 12.011 17.660777 -0.980411 2.363633 |
|
6 C 6.0000 0 12.011 19.758391 -0.377354 1.058072 |
|
7 C 6.0000 0 12.011 19.854814 0.432231 -1.695194 |
|
8 C 6.0000 0 12.011 21.026067 3.076958 -1.689391 |
|
9 C 6.0000 0 12.011 23.825957 2.767542 -1.097699 |
|
10 C 6.0000 0 12.011 24.212876 1.236165 1.273512 |
|
11 C 6.0000 0 12.011 26.534779 1.050446 2.408250 |
|
12 C 6.0000 0 12.011 28.716045 2.326887 1.114289 |
|
13 C 6.0000 0 12.011 31.277687 2.207878 2.444360 |
|
14 C 6.0000 0 12.011 31.208126 1.432474 5.169751 |
|
15 C 6.0000 0 12.011 33.396940 1.686522 6.557124 |
|
16 C 6.0000 0 12.011 33.451457 1.107565 9.119436 |
|
17 C 6.0000 0 12.011 31.337486 0.159649 10.301148 |
|
18 C 6.0000 0 12.011 31.366647 -0.301859 13.098492 |
|
19 C 6.0000 0 12.011 29.681566 -2.511226 13.846138 |
|
20 C 6.0000 0 12.011 27.170494 -2.460438 12.529467 |
|
21 C 6.0000 0 12.011 25.094964 -3.464489 13.658071 |
|
22 C 6.0000 0 12.011 22.714188 -3.575893 12.412375 |
|
23 C 6.0000 0 12.011 20.546468 -4.306376 13.691427 |
|
24 C 6.0000 0 12.011 18.197800 -4.323324 12.485324 |
|
25 C 6.0000 0 12.011 15.909037 -4.722482 13.821103 |
|
26 C 6.0000 0 12.011 13.635998 -4.571679 12.619994 |
|
27 C 6.0000 0 12.011 13.519281 -4.217840 9.971872 |
|
28 C 6.0000 0 12.011 15.724247 -3.965303 8.616164 |
|
29 C 6.0000 0 12.011 18.100989 -3.865218 9.837756 |
|
30 C 6.0000 0 12.011 20.292960 -3.129904 8.506542 |
|
31 C 6.0000 0 12.011 20.090610 -2.296219 5.877215 |
|
32 C 6.0000 0 12.011 17.825779 -2.535488 4.576717 |
|
33 C 6.0000 0 12.011 15.669805 -3.904373 5.781766 |
|
34 C 6.0000 0 12.011 22.246543 -1.045903 4.791061 |
|
35 C 6.0000 0 12.011 22.091099 0.045344 2.373858 |
|
36 C 6.0000 0 12.011 24.579441 -0.899597 6.112651 |
|
37 C 6.0000 0 12.011 26.702964 0.177051 4.938241 |
|
38 C 6.0000 0 12.011 29.020197 0.457284 6.318341 |
|
39 C 6.0000 0 12.011 29.124717 -0.271661 8.887409 |
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40 C 6.0000 0 12.011 26.979551 -1.469224 10.024057 |
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41 C 6.0000 0 12.011 24.749728 -1.766477 8.659314 |
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42 C 6.0000 0 12.011 22.566387 -2.856321 9.818106 |
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43 H 1.0000 0 1.008 9.470132 -4.940424 9.711869 |
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44 H 1.0000 0 1.008 9.233278 -3.803476 5.155078 |
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45 H 1.0000 0 1.008 13.537976 -0.630030 5.655050 |
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46 H 1.0000 0 1.008 11.231933 -2.015179 1.493709 |
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47 H 1.0000 0 1.008 13.698566 -4.256707 1.239215 |
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48 H 1.0000 0 1.008 14.400728 1.442797 1.366428 |
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49 H 1.0000 0 1.008 15.334433 -0.876735 -0.841753 |
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50 H 1.0000 0 1.008 18.000106 0.475222 -2.579348 |
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51 H 1.0000 0 1.008 21.038908 -0.843426 -2.798832 |
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52 H 1.0000 0 1.008 20.806050 4.059414 -3.493952 |
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53 H 1.0000 0 1.008 20.083351 4.198513 -0.238569 |
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54 H 1.0000 0 1.008 24.716888 1.736075 -2.667218 |
|
55 H 1.0000 0 1.008 24.753047 4.608147 -0.999868 |
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56 H 1.0000 0 1.008 28.186586 4.309251 0.847421 |
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57 H 1.0000 0 1.008 28.910890 1.515830 -0.778993 |
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58 H 1.0000 0 1.008 32.529197 0.887751 1.456877 |
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59 H 1.0000 0 1.008 32.178288 4.064158 2.318575 |
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60 H 1.0000 0 1.008 35.079390 2.407222 5.647769 |
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61 H 1.0000 0 1.008 35.170168 1.395546 10.185117 |
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62 H 1.0000 0 1.008 30.735577 1.418300 14.064038 |
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63 H 1.0000 0 1.008 33.305204 -0.669519 13.708104 |
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64 H 1.0000 0 1.008 30.629087 -4.285896 13.348544 |
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65 H 1.0000 0 1.008 29.391254 -2.522491 15.889097 |
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66 H 1.0000 0 1.008 25.216763 -4.216914 15.554755 |
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67 H 1.0000 0 1.008 20.666069 -4.817784 15.665964 |
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68 H 1.0000 0 1.008 16.013173 -5.134819 15.818028 |
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69 H 1.0000 0 1.008 11.886519 -4.751421 13.657460 |
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70 H 1.0000 0 1.008 15.770240 -5.886259 5.148105 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:50.157 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.85426609162208 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.4645372 -0.108465E+03 0.107E-01 1.52 0.0 T |
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2 -108.4645388 -0.167152E-05 0.631E-02 1.52 1.0 T |
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3 -108.4645066 0.322731E-04 0.186E-02 1.52 1.0 T |
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4 -108.4645416 -0.350188E-04 0.229E-03 1.52 5.2 T |
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5 -108.4645418 -0.257345E-06 0.103E-03 1.52 11.5 T |
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6 -108.4645419 -0.214445E-07 0.591E-04 1.52 20.1 T |
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7 -108.4645419 -0.140143E-07 0.201E-04 1.52 59.1 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6499706 -17.6866 |
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... ... ... ... |
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94 2.0000 -0.3849683 -10.4755 |
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95 2.0000 -0.3814311 -10.3793 |
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96 2.0000 -0.3779190 -10.2837 |
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97 2.0000 -0.3679642 -10.0128 |
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98 2.0000 -0.3648527 -9.9281 |
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99 2.0000 -0.3599690 -9.7953 |
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100 2.0000 -0.3349879 -9.1155 (HOMO) |
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101 -0.2790114 -7.5923 (LUMO) |
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102 -0.2451996 -6.6722 |
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103 -0.2403246 -6.5396 |
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104 -0.2303374 -6.2678 |
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105 -0.2194482 -5.9715 |
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... ... ... |
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200 0.7576102 20.6156 |
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------------------------------------------------------------- |
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HL-Gap 0.0559765 Eh 1.5232 eV |
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Fermi-level -0.3069997 Eh -8.3539 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.164 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.399%) |
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Dispersion ... 0 min, 0.002 sec ( 0.974%) |
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classical contributions ... 0 min, 0.000 sec ( 0.224%) |
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integral evaluation ... 0 min, 0.021 sec ( 12.605%) |
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iterations ... 0 min, 0.066 sec ( 40.162%) |
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molecular gradient ... 0 min, 0.074 sec ( 45.112%) |
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printout ... 0 min, 0.001 sec ( 0.514%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.541014807162 Eh :: |
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:: gradient norm 0.111126512566 Eh/a0 :: |
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:: HOMO-LUMO gap 1.523198160872 eV :: |
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::.................................................:: |
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:: SCC energy -108.464541881489 Eh :: |
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:: -> isotropic ES 0.005695661903 Eh :: |
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:: -> anisotropic ES 0.012285675869 Eh :: |
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:: -> anisotropic XC 0.047380836487 Eh :: |
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:: -> dispersion -0.113309740819 Eh :: |
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:: repulsion energy 1.923699723647 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.541014807162 Eh | |
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| GRADIENT NORM 0.111126512566 Eh/α | |
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| HOMO-LUMO GAP 1.523198160872 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:50.351 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.194 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.173 sec |
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* ratio c/w: 0.894 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.165 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.144 sec |
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* ratio c/w: 0.876 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.541014807160 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
|
Current Energy .... -106.541014807 Eh |
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Current gradient norm .... 0.111126513 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.016909599 |
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Lowest eigenvalues of augmented Hessian: |
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-1.615121209 -0.013848024 0.000065707 0.006626943 0.010012953 |
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Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
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Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.816656465 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0510166047 RMS(Int)= 0.4741703394 |
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Iter 1: RMS(Cart)= 0.0010956669 RMS(Int)= 0.0003802930 |
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Iter 2: RMS(Cart)= 0.0000457764 RMS(Int)= 0.0000165404 |
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Iter 3: RMS(Cart)= 0.0000025517 RMS(Int)= 0.0000009883 |
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Iter 4: RMS(Cart)= 0.0000001265 RMS(Int)= 0.0000000546 |
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Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000030 |
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done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0044196435 0.0000050000 NO |
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RMS gradient 0.0027905952 0.0001000000 NO |
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MAX gradient 0.0332466573 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0794080205 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0029 Max(Angles) 0.80 |
|
Max(Dihed) 4.55 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3358 0.004756 0.0002 1.3359 |
|
2. B(C 2,C 1) 1.4982 0.002635 0.0001 1.4984 |
|
3. B(C 3,C 2) 1.5194 0.001597 -0.0004 1.5190 |
|
4. B(C 4,C 3) 1.5292 0.005826 0.0005 1.5297 |
|
5. B(C 5,C 4) 1.5349 0.002562 -0.0005 1.5344 |
|
6. B(C 6,C 5) 1.3458 -0.033247 -0.0010 1.3448 |
|
7. B(C 7,C 6) 1.5195 0.005002 -0.0011 1.5184 |
|
8. B(C 8,C 7) 1.5306 0.004269 -0.0001 1.5306 |
|
9. B(C 9,C 8) 1.5232 0.001973 -0.0012 1.5220 |
|
10. B(C 10,C 9) 1.5077 0.001617 0.0004 1.5081 |
|
11. B(C 11,C 10) 1.3711 -0.005673 -0.0012 1.3699 |
|
12. B(C 12,C 11) 1.5025 -0.001272 -0.0003 1.5022 |
|
13. B(C 13,C 12) 1.5287 -0.000182 0.0004 1.5291 |
|
14. B(C 14,C 13) 1.4999 0.000375 0.0003 1.5002 |
|
15. B(C 15,C 14) 1.3779 0.000200 -0.0002 1.3777 |
|
16. B(C 16,C 15) 1.3904 0.000482 0.0007 1.3911 |
|
17. B(C 17,C 16) 1.3763 0.001217 -0.0006 1.3757 |
|
18. B(C 18,C 17) 1.5004 -0.000056 -0.0000 1.5004 |
|
19. B(C 19,C 18) 1.5227 -0.000038 -0.0003 1.5224 |
|
20. B(C 20,C 19) 1.5006 0.000620 -0.0003 1.5003 |
|
21. B(C 21,C 20) 1.3584 0.001186 -0.0004 1.3581 |
|
22. B(C 22,C 21) 1.4231 0.002738 0.0007 1.4238 |
|
23. B(C 23,C 22) 1.3869 0.001835 0.0001 1.3869 |
|
24. B(C 24,C 23) 1.3972 0.002251 0.0004 1.3976 |
|
25. B(C 25,C 24) 1.4182 0.002620 0.0001 1.4183 |
|
26. B(C 26,C 25) 1.3628 0.002916 0.0002 1.3629 |
|
27. B(C 27,C 26) 1.4151 0.001129 0.0005 1.4156 |
|
28. B(C 27,C 0) 1.4565 0.000834 0.0001 1.4565 |
|
29. B(C 28,C 27) 1.3762 -0.004301 -0.0008 1.3754 |
|
30. B(C 29,C 28) 1.4151 0.005212 -0.0002 1.4150 |
|
31. B(C 29,C 24) 1.4228 -0.000970 -0.0003 1.4225 |
|
32. B(C 30,C 29) 1.4118 -0.002724 -0.0006 1.4112 |
|
33. B(C 31,C 30) 1.4636 0.009071 0.0017 1.4653 |
|
34. B(C 32,C 31) 1.3878 -0.010082 -0.0009 1.3869 |
|
35. B(C 32,C 5) 1.4340 0.008653 0.0019 1.4359 |
|
36. B(C 33,C 32) 1.4943 -0.008268 -0.0009 1.4935 |
|
37. B(C 33,C 28) 1.5005 -0.001305 -0.0009 1.4996 |
|
38. B(C 33,C 2) 1.5237 -0.001369 0.0002 1.5239 |
|
39. B(C 34,C 31) 1.4386 0.010189 -0.0019 1.4367 |
|
40. B(C 35,C 34) 1.4058 -0.005641 -0.0007 1.4051 |
|
41. B(C 35,C 10) 1.4131 -0.005327 0.0011 1.4142 |
|
42. B(C 35,C 6) 1.4348 0.005251 0.0029 1.4377 |
|
43. B(C 36,C 34) 1.4210 -0.000181 0.0011 1.4221 |
|
44. B(C 37,C 36) 1.4048 -0.001091 -0.0011 1.4038 |
|
45. B(C 37,C 11) 1.4191 0.000763 0.0007 1.4199 |
|
46. B(C 38,C 37) 1.4349 -0.000893 -0.0007 1.4342 |
|
47. B(C 38,C 14) 1.4058 0.000599 0.0001 1.4059 |
|
48. B(C 39,C 38) 1.4142 -0.000801 -0.0001 1.4141 |
|
49. B(C 39,C 17) 1.4082 0.000251 0.0005 1.4087 |
|
50. B(C 40,C 39) 1.4325 0.001813 -0.0007 1.4317 |
|
51. B(C 40,C 20) 1.4294 0.001866 0.0008 1.4302 |
|
52. B(C 41,C 40) 1.3923 -0.002739 -0.0004 1.3920 |
|
53. B(C 41,C 36) 1.4264 0.000455 -0.0003 1.4261 |
|
54. B(C 42,C 41) 1.4295 0.004854 -0.0002 1.4293 |
|
55. B(C 42,C 30) 1.3964 -0.001876 -0.0009 1.3955 |
|
56. B(C 42,C 22) 1.4268 0.000189 0.0001 1.4269 |
|
57. B(H 43,C 0) 1.0799 0.000151 -0.0000 1.0799 |
|
58. B(H 44,C 1) 1.0798 0.000132 0.0001 1.0799 |
|
59. B(H 45,C 2) 1.1056 0.000558 -0.0003 1.1052 |
|
60. B(H 46,C 3) 1.0929 0.000099 0.0001 1.0930 |
|
61. B(H 47,C 3) 1.0925 0.000118 -0.0001 1.0924 |
|
62. B(H 48,C 4) 1.0853 -0.000761 0.0004 1.0857 |
|
63. B(H 49,C 4) 1.0902 -0.001224 0.0010 1.0912 |
|
64. B(H 50,C 7) 1.0875 0.000362 0.0001 1.0876 |
|
65. B(H 51,C 7) 1.0906 -0.000354 0.0002 1.0908 |
|
66. B(H 52,C 8) 1.0935 0.000798 -0.0002 1.0933 |
|
67. B(H 53,C 8) 1.0911 -0.000333 0.0001 1.0912 |
|
68. B(H 54,C 9) 1.1000 0.001016 -0.0003 1.0997 |
|
69. B(H 55,C 9) 1.0918 0.000260 0.0002 1.0920 |
|
70. B(H 56,C 12) 1.0949 0.000050 -0.0001 1.0949 |
|
71. B(H 57,C 12) 1.0948 0.000423 0.0001 1.0949 |
|
72. B(H 58,C 13) 1.0953 -0.000025 -0.0002 1.0951 |
|
73. B(H 59,C 13) 1.0938 0.000192 0.0001 1.0939 |
|
74. B(H 60,C 15) 1.0815 0.000266 0.0000 1.0815 |
|
75. B(H 61,C 16) 1.0809 0.000131 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0960 0.000107 0.0000 1.0960 |
|
77. B(H 63,C 18) 1.0928 0.000068 -0.0001 1.0927 |
|
78. B(H 64,C 19) 1.0967 0.000153 -0.0000 1.0967 |
|
79. B(H 65,C 19) 1.0920 -0.000121 -0.0001 1.0919 |
|
80. B(H 66,C 21) 1.0817 0.000183 -0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0812 0.000071 0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0804 -0.000112 0.0000 1.0805 |
|
83. B(H 69,C 26) 1.0805 0.000042 -0.0000 1.0805 |
|
84. B(H 70,C 33) 1.1024 -0.000761 0.0003 1.1027 |
|
85. A(C 1,C 0,C 27) 119.94 -0.002487 0.04 119.98 |
|
86. A(C 27,C 0,H 43) 117.84 0.001084 -0.03 117.80 |
|
87. A(C 1,C 0,H 43) 122.21 0.001417 -0.01 122.20 |
|
88. A(C 0,C 1,C 2) 119.20 0.000171 0.13 119.34 |
|
89. A(C 0,C 1,H 44) 122.26 -0.000236 -0.05 122.21 |
|
90. A(C 2,C 1,H 44) 118.52 0.000052 -0.11 118.41 |
|
91. A(C 33,C 2,H 45) 102.61 -0.000176 0.47 103.08 |
|
92. A(C 3,C 2,C 33) 109.49 0.001025 -0.62 108.87 |
|
93. A(C 1,C 2,H 45) 108.04 0.000980 -0.08 107.96 |
|
94. A(C 1,C 2,C 33) 112.15 -0.001261 0.07 112.22 |
|
95. A(C 1,C 2,C 3) 116.15 0.001549 0.07 116.23 |
|
96. A(C 3,C 2,H 45) 107.39 -0.002414 0.17 107.56 |
|
97. A(C 2,C 3,C 4) 109.14 0.002733 0.24 109.38 |
|
98. A(C 4,C 3,H 46) 112.34 -0.001155 -0.40 111.94 |
|
99. A(C 2,C 3,H 47) 111.34 0.000686 -0.29 111.04 |
|
100. A(C 4,C 3,H 47) 106.96 -0.000688 0.23 107.19 |
|
101. A(C 2,C 3,H 46) 109.01 -0.002086 0.29 109.30 |
|
102. A(H 46,C 3,H 47) 108.08 0.000533 -0.08 108.00 |
|
103. A(C 3,C 4,H 48) 113.22 0.001484 -0.18 113.03 |
|
104. A(C 3,C 4,H 49) 105.53 -0.000099 -0.57 104.97 |
|
105. A(C 5,C 4,H 48) 114.18 0.005928 -0.53 113.66 |
|
106. A(C 3,C 4,C 5) 109.97 -0.004370 0.80 110.78 |
|
107. A(H 48,C 4,H 49) 108.47 0.000385 -0.03 108.44 |
|
108. A(C 5,C 4,H 49) 104.73 -0.004129 0.40 105.13 |
|
109. A(C 4,C 5,C 6) 119.00 -0.005370 -0.29 118.71 |
|
110. A(C 4,C 5,C 32) 119.35 -0.006724 -0.58 118.77 |
|
111. A(C 6,C 5,C 32) 120.34 0.011425 0.36 120.70 |
|
112. A(C 7,C 6,C 35) 113.11 -0.004265 -0.07 113.04 |
|
113. A(C 5,C 6,C 35) 119.83 0.003681 -0.10 119.73 |
|
114. A(C 5,C 6,C 7) 125.93 -0.000036 -0.29 125.64 |
|
115. A(C 6,C 7,H 51) 110.99 0.004184 -0.34 110.65 |
|
116. A(C 8,C 7,H 50) 110.31 0.000193 -0.16 110.16 |
|
117. A(C 6,C 7,H 50) 112.84 -0.000418 -0.04 112.80 |
|
118. A(C 6,C 7,C 8) 105.63 -0.003584 0.46 106.09 |
|
119. A(H 50,C 7,H 51) 107.52 -0.001195 0.14 107.67 |
|
120. A(C 8,C 7,H 51) 109.53 0.000904 -0.09 109.44 |
|
121. A(C 7,C 8,C 9) 107.22 0.001405 -0.01 107.21 |
|
122. A(C 9,C 8,H 52) 109.52 -0.001527 0.23 109.75 |
|
123. A(C 7,C 8,H 52) 112.95 -0.000148 -0.07 112.87 |
|
124. A(C 9,C 8,H 53) 111.01 0.000842 -0.18 110.83 |
|
125. A(H 52,C 8,H 53) 107.89 -0.000060 -0.03 107.86 |
|
126. A(C 7,C 8,H 53) 108.28 -0.000470 0.05 108.32 |
|
127. A(C 8,C 9,H 55) 110.54 0.000676 -0.07 110.48 |
|
128. A(C 10,C 9,H 55) 112.27 0.001186 -0.20 112.07 |
|
129. A(C 8,C 9,C 10) 111.16 -0.000551 -0.21 110.95 |
|
130. A(C 10,C 9,H 54) 107.67 -0.000307 0.24 107.91 |
|
131. A(C 8,C 9,H 54) 108.36 -0.000790 0.26 108.63 |
|
132. A(H 54,C 9,H 55) 106.61 -0.000307 -0.00 106.61 |
|
133. A(C 11,C 10,C 35) 119.97 -0.000766 0.19 120.17 |
|
134. A(C 9,C 10,C 35) 118.34 -0.002412 0.05 118.39 |
|
135. A(C 9,C 10,C 11) 121.65 0.003128 -0.31 121.34 |
|
136. A(C 10,C 11,C 37) 119.52 -0.001241 -0.10 119.42 |
|
137. A(C 12,C 11,C 37) 121.88 0.001777 0.06 121.94 |
|
138. A(C 10,C 11,C 12) 117.17 -0.001250 0.22 117.39 |
|
139. A(H 56,C 12,H 57) 106.36 0.000004 -0.06 106.30 |
|
140. A(C 13,C 12,H 57) 108.76 -0.000043 0.13 108.90 |
|
141. A(C 11,C 12,C 13) 116.93 -0.000476 0.07 117.00 |
|
142. A(C 11,C 12,H 57) 108.25 0.000668 -0.19 108.06 |
|
143. A(C 13,C 12,H 56) 109.01 0.000551 -0.09 108.92 |
|
144. A(C 11,C 12,H 56) 107.03 -0.000672 0.13 107.16 |
|
145. A(C 12,C 13,C 14) 115.61 -0.000456 0.02 115.63 |
|
146. A(H 58,C 13,H 59) 106.28 -0.000113 -0.03 106.25 |
|
147. A(C 12,C 13,H 59) 108.74 -0.000080 0.04 108.79 |
|
148. A(C 14,C 13,H 59) 108.35 0.000387 -0.19 108.16 |
|
149. A(C 14,C 13,H 58) 107.40 0.000004 0.13 107.53 |
|
150. A(C 12,C 13,H 58) 110.05 0.000283 0.02 110.07 |
|
151. A(C 13,C 14,C 15) 117.71 -0.000607 -0.00 117.71 |
|
152. A(C 15,C 14,C 38) 119.85 0.000096 -0.02 119.84 |
|
153. A(C 13,C 14,C 38) 122.44 0.000514 0.02 122.45 |
|
154. A(C 14,C 15,C 16) 121.03 -0.000290 0.05 121.08 |
|
155. A(C 16,C 15,H 60) 119.64 0.000334 -0.05 119.59 |
|
156. A(C 14,C 15,H 60) 119.30 -0.000050 -0.00 119.29 |
|
157. A(C 15,C 16,H 61) 119.68 0.000104 -0.01 119.67 |
|
158. A(C 17,C 16,H 61) 119.88 0.000104 0.06 119.94 |
|
159. A(C 15,C 16,C 17) 120.43 -0.000208 -0.04 120.39 |
|
160. A(C 18,C 17,C 39) 120.42 0.000538 -0.32 120.10 |
|
161. A(C 16,C 17,C 39) 119.58 0.000195 -0.01 119.56 |
|
162. A(C 16,C 17,C 18) 119.95 -0.000731 0.32 120.27 |
|
163. A(C 19,C 18,H 62) 109.76 0.000359 -0.08 109.68 |
|
164. A(C 19,C 18,H 63) 109.65 -0.000071 0.19 109.84 |
|
165. A(H 62,C 18,H 63) 107.23 -0.000160 0.10 107.34 |
|
166. A(C 17,C 18,H 63) 109.26 -0.000094 0.23 109.49 |
|
167. A(C 17,C 18,H 62) 108.76 0.000241 0.02 108.78 |
|
168. A(C 17,C 18,C 19) 112.04 -0.000270 -0.44 111.61 |
|
169. A(C 20,C 19,H 65) 109.58 0.000039 0.21 109.79 |
|
170. A(C 20,C 19,H 64) 107.98 -0.000279 0.05 108.03 |
|
171. A(C 18,C 19,C 20) 112.59 0.000406 -0.48 112.11 |
|
172. A(C 18,C 19,H 64) 109.11 -0.000034 -0.04 109.07 |
|
173. A(H 64,C 19,H 65) 107.30 -0.000011 0.11 107.41 |
|
174. A(C 18,C 19,H 65) 110.11 -0.000143 0.18 110.29 |
|
175. A(C 19,C 20,C 21) 120.32 -0.000319 0.40 120.72 |
|
176. A(C 21,C 20,C 40) 119.62 -0.000401 0.02 119.64 |
|
177. A(C 19,C 20,C 40) 119.99 0.000717 -0.42 119.57 |
|
178. A(C 20,C 21,C 22) 121.89 -0.000168 -0.05 121.84 |
|
179. A(C 22,C 21,H 66) 117.86 0.000156 -0.01 117.85 |
|
180. A(C 20,C 21,H 66) 120.25 0.000012 0.06 120.31 |
|
181. A(C 21,C 22,C 23) 121.18 0.000234 0.10 121.28 |
|
182. A(C 23,C 22,C 42) 119.91 -0.000480 -0.05 119.86 |
|
183. A(C 21,C 22,C 42) 118.89 0.000238 -0.05 118.84 |
|
184. A(C 22,C 23,C 24) 120.97 -0.000252 0.02 120.99 |
|
185. A(C 24,C 23,H 67) 119.47 0.000177 -0.04 119.43 |
|
186. A(C 22,C 23,H 67) 119.54 0.000057 -0.02 119.52 |
|
187. A(C 23,C 24,C 29) 118.74 -0.001263 -0.05 118.69 |
|
188. A(C 23,C 24,C 25) 122.21 0.001715 0.14 122.35 |
|
189. A(C 25,C 24,C 29) 119.04 -0.000469 -0.08 118.96 |
|
190. A(C 24,C 25,C 26) 120.84 -0.000161 0.03 120.87 |
|
191. A(C 26,C 25,H 68) 120.86 0.000178 -0.01 120.85 |
|
192. A(C 24,C 25,H 68) 118.30 -0.000022 -0.02 118.28 |
|
193. A(C 25,C 26,C 27) 120.54 -0.000476 0.02 120.56 |
|
194. A(C 27,C 26,H 69) 118.51 -0.000239 -0.04 118.48 |
|
195. A(C 25,C 26,H 69) 120.94 0.000719 0.02 120.96 |
|
196. A(C 26,C 27,C 28) 119.48 0.000605 -0.04 119.43 |
|
197. A(C 0,C 27,C 28) 120.01 -0.000110 -0.01 120.00 |
|
198. A(C 0,C 27,C 26) 120.37 -0.000467 0.02 120.39 |
|
199. A(C 29,C 28,C 33) 118.22 -0.003706 -0.19 118.03 |
|
200. A(C 27,C 28,C 33) 120.46 0.003026 0.13 120.58 |
|
201. A(C 27,C 28,C 29) 121.27 0.000747 0.04 121.31 |
|
202. A(C 28,C 29,C 30) 120.84 -0.000583 -0.06 120.77 |
|
203. A(C 24,C 29,C 30) 120.58 0.000884 0.02 120.60 |
|
204. A(C 24,C 29,C 28) 118.39 -0.000401 0.07 118.46 |
|
205. A(C 31,C 30,C 42) 120.28 -0.000641 0.06 120.34 |
|
206. A(C 29,C 30,C 42) 119.24 0.001507 0.01 119.25 |
|
207. A(C 29,C 30,C 31) 119.82 -0.000918 -0.03 119.79 |
|
208. A(C 32,C 31,C 34) 121.92 0.003181 -0.03 121.88 |
|
209. A(C 30,C 31,C 34) 117.41 -0.002154 -0.00 117.41 |
|
210. A(C 30,C 31,C 32) 120.47 -0.001049 0.03 120.50 |
|
211. A(C 31,C 32,C 33) 119.47 0.002264 -0.31 119.16 |
|
212. A(C 5,C 32,C 33) 125.46 0.011414 0.06 125.52 |
|
213. A(C 5,C 32,C 31) 113.90 -0.014286 0.46 114.37 |
|
214. A(C 28,C 33,C 32) 114.98 0.003774 0.10 115.08 |
|
215. A(C 2,C 33,C 32) 107.15 -0.004982 0.23 107.38 |
|
216. A(C 2,C 33,C 28) 108.26 -0.001239 0.27 108.53 |
|
217. A(C 32,C 33,H 70) 107.13 -0.001138 -0.13 107.00 |
|
218. A(C 28,C 33,H 70) 106.42 0.000184 -0.13 106.29 |
|
219. A(C 2,C 33,H 70) 113.05 0.003774 -0.33 112.72 |
|
220. A(C 35,C 34,C 36) 118.44 -0.002317 0.14 118.58 |
|
221. A(C 31,C 34,C 36) 121.16 -0.000396 -0.04 121.12 |
|
222. A(C 31,C 34,C 35) 120.40 0.002718 -0.11 120.29 |
|
223. A(C 10,C 35,C 34) 120.77 0.004587 -0.39 120.38 |
|
224. A(C 6,C 35,C 34) 115.33 -0.010525 0.50 115.83 |
|
225. A(C 6,C 35,C 10) 123.58 0.005807 -0.03 123.56 |
|
226. A(C 37,C 36,C 41) 119.86 0.000246 -0.07 119.79 |
|
227. A(C 34,C 36,C 41) 120.16 0.001131 0.04 120.19 |
|
228. A(C 34,C 36,C 37) 119.95 -0.001420 0.04 120.00 |
|
229. A(C 36,C 37,C 38) 120.02 0.000826 0.09 120.11 |
|
230. A(C 11,C 37,C 38) 120.01 -0.001490 -0.05 119.96 |
|
231. A(C 11,C 37,C 36) 119.95 0.000680 -0.06 119.89 |
|
232. A(C 37,C 38,C 39) 119.64 -0.000685 -0.02 119.61 |
|
233. A(C 14,C 38,C 39) 118.92 0.000450 -0.03 118.89 |
|
234. A(C 14,C 38,C 37) 121.45 0.000233 0.06 121.50 |
|
235. A(C 38,C 39,C 40) 119.56 -0.000413 -0.04 119.52 |
|
236. A(C 17,C 39,C 40) 120.50 0.000654 0.00 120.50 |
|
237. A(C 17,C 39,C 38) 119.94 -0.000244 0.04 119.97 |
|
238. A(C 39,C 40,C 41) 120.25 0.000927 0.02 120.27 |
|
239. A(C 20,C 40,C 41) 119.97 0.000859 0.00 119.97 |
|
240. A(C 20,C 40,C 39) 119.72 -0.001792 -0.01 119.71 |
|
241. A(C 40,C 41,C 42) 120.53 0.000401 -0.07 120.46 |
|
242. A(C 36,C 41,C 42) 118.94 0.000473 0.05 119.00 |
|
243. A(C 36,C 41,C 40) 120.48 -0.000896 0.02 120.50 |
|
244. A(C 30,C 42,C 41) 121.66 0.001462 -0.09 121.58 |
|
245. A(C 22,C 42,C 41) 118.43 -0.000973 0.07 118.50 |
|
246. A(C 22,C 42,C 30) 119.85 -0.000502 0.02 119.87 |
|
247. D(C 2,C 1,C 0,C 27) -5.90 -0.000128 -0.21 -6.11 |
|
248. D(H 44,C 1,C 0,C 27) 175.58 0.000435 0.27 175.85 |
|
249. D(H 44,C 1,C 0,H 43) -3.46 -0.000584 0.44 -3.03 |
|
250. D(C 2,C 1,C 0,H 43) 175.05 -0.001146 -0.04 175.01 |
|
251. D(C 3,C 2,C 1,H 44) -15.50 0.002609 -1.65 -17.15 |
|
252. D(C 33,C 2,C 1,C 0) 38.97 0.001500 -0.43 38.54 |
|
253. D(C 33,C 2,C 1,H 44) -142.46 0.000954 -0.89 -143.35 |
|
254. D(H 45,C 2,C 1,H 44) 105.18 0.001258 -1.45 103.73 |
|
255. D(H 45,C 2,C 1,C 0) -73.39 0.001803 -0.99 -74.38 |
|
256. D(C 3,C 2,C 1,C 0) 165.93 0.003154 -1.19 164.74 |
|
257. D(H 46,C 3,C 2,C 33) 163.79 -0.002727 0.45 164.23 |
|
258. D(C 4,C 3,C 2,C 33) -73.19 -0.003745 0.29 -72.90 |
|
259. D(C 4,C 3,C 2,C 1) 158.54 -0.004212 0.69 159.24 |
|
260. D(H 47,C 3,C 2,C 33) 44.65 -0.002472 0.54 45.19 |
|
261. D(H 46,C 3,C 2,C 1) 35.52 -0.003194 0.85 36.36 |
|
262. D(H 47,C 3,C 2,H 45) 155.35 -0.003395 0.88 156.23 |
|
263. D(C 4,C 3,C 2,H 45) 37.51 -0.004668 0.63 38.14 |
|
264. D(H 47,C 3,C 2,C 1) -83.62 -0.002939 0.95 -82.67 |
|
265. D(H 46,C 3,C 2,H 45) -85.51 -0.003650 0.78 -84.73 |
|
266. D(H 48,C 4,C 3,C 2) -78.24 -0.001892 -1.17 -79.41 |
|
267. D(C 5,C 4,C 3,C 2) 50.82 0.003680 -1.32 49.50 |
|
268. D(H 48,C 4,C 3,H 47) 161.20 -0.003839 -1.08 160.12 |
|
269. D(H 49,C 4,C 3,C 2) 163.27 -0.003112 -0.65 162.62 |
|
270. D(H 49,C 4,C 3,H 46) -75.72 -0.004619 -0.37 -76.09 |
|
271. D(H 49,C 4,C 3,H 47) 42.71 -0.005060 -0.56 42.15 |
|
272. D(C 5,C 4,C 3,H 46) 171.84 0.002173 -1.05 170.79 |
|
273. D(C 5,C 4,C 3,H 47) -69.74 0.001732 -1.23 -70.97 |
|
274. D(H 48,C 4,C 3,H 46) 42.77 -0.003398 -0.89 41.88 |
|
275. D(C 6,C 5,C 4,H 48) -82.59 -0.000590 1.24 -81.35 |
|
276. D(C 6,C 5,C 4,H 49) 35.91 0.000400 1.15 37.06 |
|
277. D(C 6,C 5,C 4,C 3) 148.88 -0.003725 1.17 150.05 |
|
278. D(C 32,C 5,C 4,H 48) 110.46 0.001165 2.39 112.85 |
|
279. D(C 32,C 5,C 4,H 49) -131.04 0.002155 2.30 -128.74 |
|
280. D(C 32,C 5,C 4,C 3) -18.08 -0.001970 2.33 -15.75 |
|
281. D(C 35,C 6,C 5,C 4) 157.80 -0.008217 3.49 161.29 |
|
282. D(C 35,C 6,C 5,C 32) -35.37 -0.012440 2.17 -33.20 |
|
283. D(C 7,C 6,C 5,C 4) -9.16 -0.004200 4.55 -4.61 |
|
284. D(C 7,C 6,C 5,C 32) 157.67 -0.008424 3.23 160.90 |
|
285. D(H 51,C 7,C 6,C 35) 71.07 0.000019 1.05 72.13 |
|
286. D(H 50,C 7,C 6,C 5) -0.45 -0.001728 -0.08 -0.53 |
|
287. D(C 8,C 7,C 6,C 35) -47.57 -0.001157 1.07 -46.50 |
|
288. D(C 8,C 7,C 6,C 5) 120.15 -0.004078 0.02 120.17 |
|
289. D(H 51,C 7,C 6,C 5) -121.21 -0.002902 0.01 -121.21 |
|
290. D(H 50,C 7,C 6,C 35) -168.16 0.001193 0.96 -167.20 |
|
291. D(H 53,C 8,C 7,H 51) -166.81 -0.002052 0.24 -166.58 |
|
292. D(H 53,C 8,C 7,H 50) 75.02 -0.001256 0.23 75.25 |
|
293. D(H 52,C 8,C 7,H 51) 73.77 -0.001569 0.29 74.06 |
|
294. D(H 52,C 8,C 7,C 6) -166.62 0.001823 0.10 -166.53 |
|
295. D(H 52,C 8,C 7,H 50) -44.39 -0.000773 0.28 -44.12 |
|
296. D(C 9,C 8,C 7,H 51) -46.97 -0.000525 0.05 -46.92 |
|
297. D(H 53,C 8,C 7,C 6) -47.21 0.001340 0.05 -47.16 |
|
298. D(C 9,C 8,C 7,H 50) -165.13 0.000270 0.04 -165.09 |
|
299. D(C 9,C 8,C 7,C 6) 72.64 0.002866 -0.14 72.50 |
|
300. D(H 55,C 9,C 8,H 53) -59.85 -0.001880 -0.37 -60.22 |
|
301. D(H 55,C 9,C 8,C 7) -177.94 -0.002625 -0.32 -178.26 |
|
302. D(H 55,C 9,C 8,H 52) 59.18 -0.002405 -0.36 58.82 |
|
303. D(H 54,C 9,C 8,H 52) -57.31 -0.001951 -0.46 -57.77 |
|
304. D(H 54,C 9,C 8,H 53) -176.35 -0.001425 -0.47 -176.82 |
|
305. D(C 10,C 9,C 8,H 53) 65.53 -0.000242 -0.82 64.71 |
|
306. D(H 54,C 9,C 8,C 7) 65.57 -0.002170 -0.42 65.15 |
|
307. D(C 10,C 9,C 8,H 52) -175.43 -0.000767 -0.82 -176.25 |
|
308. D(C 10,C 9,C 8,C 7) -52.55 -0.000987 -0.78 -53.33 |
|
309. D(C 11,C 10,C 9,C 8) -169.28 -0.001280 0.79 -168.49 |
|
310. D(C 11,C 10,C 9,H 54) 72.18 0.000185 0.42 72.60 |
|
311. D(C 35,C 10,C 9,H 55) 132.99 -0.001484 0.76 133.75 |
|
312. D(C 35,C 10,C 9,C 8) 8.58 -0.002843 1.16 9.74 |
|
313. D(C 11,C 10,C 9,H 55) -44.86 0.000079 0.39 -44.47 |
|
314. D(C 35,C 10,C 9,H 54) -109.96 -0.001377 0.78 -109.18 |
|
315. D(C 37,C 11,C 10,C 35) -14.34 -0.001870 0.34 -14.01 |
|
316. D(C 37,C 11,C 10,C 9) 163.48 -0.003490 0.64 164.12 |
|
317. D(C 12,C 11,C 10,C 35) 179.03 0.001167 -0.89 178.14 |
|
318. D(C 12,C 11,C 10,C 9) -3.14 -0.000453 -0.59 -3.73 |
|
319. D(H 57,C 12,C 11,C 37) 134.41 0.000756 -0.73 133.68 |
|
320. D(H 57,C 12,C 11,C 10) -59.31 -0.002802 0.51 -58.79 |
|
321. D(H 56,C 12,C 11,C 37) -111.31 0.000748 -0.83 -112.14 |
|
322. D(H 56,C 12,C 11,C 10) 54.97 -0.002810 0.41 55.39 |
|
323. D(C 13,C 12,C 11,C 37) 11.22 0.000610 -0.80 10.43 |
|
324. D(C 13,C 12,C 11,C 10) 177.50 -0.002948 0.44 177.95 |
|
325. D(H 59,C 13,C 12,H 56) -15.82 -0.000306 1.18 -14.64 |
|
326. D(H 58,C 13,C 12,H 57) -16.28 -0.000003 1.13 -15.15 |
|
327. D(H 58,C 13,C 12,H 56) -131.85 -0.000282 1.17 -130.68 |
|
328. D(H 58,C 13,C 12,C 11) 106.65 0.000507 1.03 107.68 |
|
329. D(H 59,C 13,C 12,C 11) -137.32 0.000483 1.03 -136.29 |
|
330. D(C 14,C 13,C 12,H 57) -138.14 0.000099 0.92 -137.22 |
|
331. D(C 14,C 13,C 12,H 56) 106.28 -0.000180 0.97 107.25 |
|
332. D(H 59,C 13,C 12,H 57) 99.76 -0.000027 1.13 100.89 |
|
333. D(C 14,C 13,C 12,C 11) -15.22 0.000609 0.83 -14.39 |
|
334. D(C 38,C 14,C 13,H 58) -112.62 -0.001223 -0.64 -113.25 |
|
335. D(C 38,C 14,C 13,H 59) 132.96 -0.001285 -0.57 132.39 |
|
336. D(C 15,C 14,C 13,H 58) 66.94 -0.000834 -0.40 66.54 |
|
337. D(C 15,C 14,C 13,H 59) -47.48 -0.000896 -0.34 -47.82 |
|
338. D(C 38,C 14,C 13,C 12) 10.65 -0.001164 -0.49 10.16 |
|
339. D(C 15,C 14,C 13,C 12) -169.79 -0.000776 -0.26 -170.05 |
|
340. D(H 60,C 15,C 14,C 38) 178.91 0.000070 -0.04 178.87 |
|
341. D(H 60,C 15,C 14,C 13) -0.66 -0.000311 -0.27 -0.93 |
|
342. D(C 16,C 15,C 14,C 38) -3.15 -0.000101 -0.12 -3.27 |
|
343. D(C 16,C 15,C 14,C 13) 177.28 -0.000481 -0.35 176.93 |
|
344. D(H 61,C 16,C 15,C 14) -177.47 -0.000087 0.19 -177.28 |
|
345. D(C 17,C 16,C 15,H 60) -179.21 -0.000157 -0.10 -179.30 |
|
346. D(C 17,C 16,C 15,C 14) 2.86 0.000021 -0.02 2.85 |
|
347. D(H 61,C 16,C 15,H 60) 0.46 -0.000266 0.11 0.57 |
|
348. D(C 39,C 17,C 16,H 61) -178.38 0.000134 -0.02 -178.40 |
|
349. D(C 39,C 17,C 16,C 15) 1.29 0.000025 0.18 1.47 |
|
350. D(C 18,C 17,C 16,H 61) 4.25 0.000078 0.08 4.33 |
|
351. D(C 18,C 17,C 16,C 15) -176.09 -0.000031 0.29 -175.80 |
|
352. D(H 63,C 18,C 17,C 39) 155.63 -0.000379 1.44 157.06 |
|
353. D(H 62,C 18,C 17,C 39) -87.62 -0.000487 1.70 -85.92 |
|
354. D(H 62,C 18,C 17,C 16) 89.73 -0.000441 1.60 91.33 |
|
355. D(H 63,C 18,C 17,C 16) -27.02 -0.000332 1.33 -25.68 |
|
356. D(C 19,C 18,C 17,C 39) 33.90 -0.000046 1.32 35.22 |
|
357. D(C 19,C 18,C 17,C 16) -148.74 0.000001 1.22 -147.53 |
|
358. D(H 65,C 19,C 18,H 63) 71.76 0.000532 -2.63 69.13 |
|
359. D(H 65,C 19,C 18,C 17) -166.74 0.000184 -2.49 -169.23 |
|
360. D(H 64,C 19,C 18,H 63) -45.76 0.000648 -2.85 -48.60 |
|
361. D(H 64,C 19,C 18,H 62) -163.31 0.000673 -3.03 -166.34 |
|
362. D(H 64,C 19,C 18,C 17) 75.74 0.000300 -2.71 73.04 |
|
363. D(C 20,C 19,C 18,H 63) -165.63 0.000763 -2.57 -168.19 |
|
364. D(H 65,C 19,C 18,H 62) -45.80 0.000557 -2.82 -48.61 |
|
365. D(C 20,C 19,C 18,H 62) 76.82 0.000788 -2.75 74.06 |
|
366. D(C 20,C 19,C 18,C 17) -44.13 0.000415 -2.43 -46.55 |
|
367. D(C 40,C 20,C 19,H 65) 155.55 -0.000046 2.28 157.83 |
|
368. D(C 40,C 20,C 19,H 64) -87.88 -0.000193 2.55 -85.33 |
|
369. D(C 40,C 20,C 19,C 18) 32.64 -0.000172 2.23 34.87 |
|
370. D(C 21,C 20,C 19,H 65) -27.66 -0.000137 2.35 -25.30 |
|
371. D(C 21,C 20,C 19,H 64) 88.91 -0.000284 2.63 91.54 |
|
372. D(C 21,C 20,C 19,C 18) -150.56 -0.000263 2.30 -148.26 |
|
373. D(C 22,C 21,C 20,C 19) -176.48 -0.000500 0.48 -176.00 |
|
374. D(H 66,C 21,C 20,C 40) -179.89 -0.000399 0.37 -179.52 |
|
375. D(H 66,C 21,C 20,C 19) 3.30 -0.000344 0.31 3.61 |
|
376. D(C 22,C 21,C 20,C 40) 0.33 -0.000555 0.54 0.87 |
|
377. D(C 42,C 22,C 21,H 66) -173.13 0.000394 0.29 -172.84 |
|
378. D(C 42,C 22,C 21,C 20) 6.66 0.000545 0.12 6.78 |
|
379. D(C 23,C 22,C 21,H 66) 8.50 0.000726 -0.03 8.47 |
|
380. D(C 23,C 22,C 21,C 20) -171.71 0.000878 -0.20 -171.91 |
|
381. D(H 67,C 23,C 22,C 42) -178.93 -0.000079 -0.08 -179.01 |
|
382. D(H 67,C 23,C 22,C 21) -0.57 -0.000403 0.24 -0.33 |
|
383. D(C 24,C 23,C 22,C 42) -0.74 -0.000727 0.46 -0.28 |
|
384. D(C 24,C 23,C 22,C 21) 177.61 -0.001050 0.78 178.40 |
|
385. D(C 29,C 24,C 23,H 67) -174.49 0.000217 0.35 -174.14 |
|
386. D(C 29,C 24,C 23,C 22) 7.33 0.000866 -0.19 7.14 |
|
387. D(C 25,C 24,C 23,H 67) 7.02 0.000949 -0.06 6.96 |
|
388. D(C 25,C 24,C 23,C 22) -171.17 0.001598 -0.59 -171.76 |
|
389. D(H 68,C 25,C 24,C 29) 177.84 -0.000502 0.36 178.20 |
|
390. D(H 68,C 25,C 24,C 23) -3.67 -0.001247 0.77 -2.90 |
|
391. D(C 26,C 25,C 24,C 29) -2.63 -0.001067 0.50 -2.13 |
|
392. D(C 26,C 25,C 24,C 23) 175.86 -0.001812 0.90 176.76 |
|
393. D(H 69,C 26,C 25,H 68) 3.64 0.000723 -0.17 3.48 |
|
394. D(H 69,C 26,C 25,C 24) -175.88 0.001303 -0.31 -176.19 |
|
395. D(C 27,C 26,C 25,H 68) -175.28 0.000407 -0.08 -175.35 |
|
396. D(C 27,C 26,C 25,C 24) 5.20 0.000988 -0.22 4.98 |
|
397. D(C 28,C 27,C 26,H 69) 179.51 -0.000100 -0.22 179.29 |
|
398. D(C 28,C 27,C 26,C 25) -1.54 0.000218 -0.31 -1.85 |
|
399. D(C 0,C 27,C 26,H 69) -4.96 0.000315 -0.35 -5.31 |
|
400. D(C 0,C 27,C 26,C 25) 173.99 0.000633 -0.44 173.54 |
|
401. D(C 28,C 27,C 0,H 43) 165.75 0.000302 0.26 166.01 |
|
402. D(C 28,C 27,C 0,C 1) -13.34 -0.000677 0.42 -12.92 |
|
403. D(C 26,C 27,C 0,H 43) -9.76 -0.000147 0.40 -9.36 |
|
404. D(C 26,C 27,C 0,C 1) 171.16 -0.001126 0.56 171.71 |
|
405. D(C 33,C 28,C 27,C 26) 172.55 0.000336 -0.10 172.45 |
|
406. D(C 33,C 28,C 27,C 0) -3.00 -0.000061 0.06 -2.94 |
|
407. D(C 29,C 28,C 27,C 26) -4.73 -0.001237 0.54 -4.18 |
|
408. D(C 29,C 28,C 27,C 0) 179.73 -0.001634 0.70 180.43 |
|
409. D(C 30,C 29,C 28,C 33) 14.84 0.000662 -0.03 14.80 |
|
410. D(C 30,C 29,C 28,C 27) -167.83 0.002376 -0.65 -168.48 |
|
411. D(C 24,C 29,C 28,C 33) -170.19 -0.000598 0.36 -169.83 |
|
412. D(C 24,C 29,C 28,C 27) 7.14 0.001117 -0.26 6.88 |
|
413. D(C 30,C 29,C 24,C 25) 171.54 -0.001157 0.13 171.67 |
|
414. D(C 30,C 29,C 24,C 23) -7.00 -0.000483 -0.26 -7.26 |
|
415. D(C 28,C 29,C 24,C 25) -3.44 0.000175 -0.26 -3.70 |
|
416. D(C 28,C 29,C 24,C 23) 178.02 0.000849 -0.65 177.36 |
|
417. D(C 42,C 30,C 29,C 28) 174.89 -0.001551 0.82 175.70 |
|
418. D(C 42,C 30,C 29,C 24) 0.02 -0.000197 0.42 0.44 |
|
419. D(C 31,C 30,C 29,C 28) 4.14 -0.001123 0.53 4.67 |
|
420. D(C 31,C 30,C 29,C 24) -170.72 0.000231 0.13 -170.60 |
|
421. D(C 34,C 31,C 30,C 42) -4.20 -0.000703 -0.33 -4.54 |
|
422. D(C 34,C 31,C 30,C 29) 166.45 -0.000935 -0.04 166.40 |
|
423. D(C 32,C 31,C 30,C 42) -179.19 -0.000595 -0.75 -179.94 |
|
424. D(C 32,C 31,C 30,C 29) -8.54 -0.000827 -0.46 -9.00 |
|
425. D(C 33,C 32,C 31,C 34) 178.66 0.001879 -0.52 178.14 |
|
426. D(C 33,C 32,C 31,C 30) -6.59 0.001481 -0.09 -6.68 |
|
427. D(C 5,C 32,C 31,C 34) -12.99 0.000208 0.62 -12.38 |
|
428. D(C 5,C 32,C 31,C 30) 161.76 -0.000190 1.05 162.80 |
|
429. D(C 33,C 32,C 5,C 6) -162.57 0.004301 -0.49 -163.05 |
|
430. D(C 33,C 32,C 5,C 4) 4.21 0.000251 -1.74 2.47 |
|
431. D(C 31,C 32,C 5,C 6) 29.90 0.007608 -1.66 28.24 |
|
432. D(C 31,C 32,C 5,C 4) -163.32 0.003558 -2.92 -166.24 |
|
433. D(H 70,C 33,C 32,C 5) 99.58 0.004120 -0.45 99.13 |
|
434. D(C 28,C 33,C 32,C 31) 24.51 0.000565 0.66 25.17 |
|
435. D(C 28,C 33,C 32,C 5) -142.39 0.005818 -0.68 -143.07 |
|
436. D(C 2,C 33,C 32,C 5) -22.01 0.003032 -0.12 -22.13 |
|
437. D(H 70,C 33,C 28,C 29) 89.87 -0.000058 -0.87 89.00 |
|
438. D(H 70,C 33,C 28,C 27) -87.49 -0.001697 -0.23 -87.72 |
|
439. D(C 32,C 33,C 28,C 29) -28.56 -0.000979 -0.65 -29.21 |
|
440. D(C 32,C 33,C 28,C 27) 154.08 -0.002618 -0.01 154.07 |
|
441. D(C 2,C 33,C 28,C 29) -148.32 0.003851 -1.19 -149.52 |
|
442. D(C 2,C 33,C 28,C 27) 34.32 0.002212 -0.56 33.76 |
|
443. D(H 70,C 33,C 2,H 45) -177.00 0.000620 0.76 -176.25 |
|
444. D(H 70,C 33,C 2,C 3) -63.17 -0.001792 0.92 -62.24 |
|
445. D(H 70,C 33,C 2,C 1) 67.29 0.000134 0.58 67.88 |
|
446. D(C 32,C 33,C 2,H 45) -59.20 -0.001822 0.53 -58.67 |
|
447. D(C 32,C 33,C 2,C 3) 54.63 -0.004234 0.70 55.33 |
|
448. D(C 2,C 33,C 32,C 31) 144.88 -0.002221 1.22 146.11 |
|
449. D(C 32,C 33,C 2,C 1) -174.91 -0.002308 0.36 -174.55 |
|
450. D(C 28,C 33,C 2,H 45) 65.36 -0.001046 0.96 66.31 |
|
451. D(C 28,C 33,C 2,C 3) 179.19 -0.003458 1.12 180.32 |
|
452. D(H 70,C 33,C 32,C 31) -93.52 -0.001132 0.89 -92.63 |
|
453. D(C 28,C 33,C 2,C 1) -50.35 -0.001532 0.78 -49.57 |
|
454. D(C 36,C 34,C 31,C 32) -177.66 0.000760 0.33 -177.32 |
|
455. D(C 36,C 34,C 31,C 30) 7.44 0.001101 -0.10 7.34 |
|
456. D(C 35,C 34,C 31,C 32) 1.81 0.001379 0.29 2.11 |
|
457. D(C 35,C 34,C 31,C 30) -173.09 0.001721 -0.14 -173.23 |
|
458. D(C 10,C 35,C 34,C 31) -178.82 0.001237 -1.10 -179.92 |
|
459. D(C 6,C 35,C 34,C 36) 174.45 0.000887 -0.21 174.24 |
|
460. D(C 6,C 35,C 34,C 31) -5.04 0.000275 -0.16 -5.19 |
|
461. D(C 34,C 35,C 10,C 11) 8.59 -0.000327 0.92 9.50 |
|
462. D(C 34,C 35,C 10,C 9) -169.31 0.001121 0.65 -168.65 |
|
463. D(C 6,C 35,C 10,C 11) -164.67 0.001763 -0.16 -164.83 |
|
464. D(C 6,C 35,C 10,C 9) 17.44 0.003211 -0.42 17.01 |
|
465. D(C 34,C 35,C 6,C 7) -169.86 0.001127 -1.75 -171.61 |
|
466. D(C 34,C 35,C 6,C 5) 21.60 0.004279 -1.00 20.59 |
|
467. D(C 10,C 35,C 6,C 7) 3.73 0.000008 -0.81 2.92 |
|
468. D(C 10,C 35,C 34,C 36) 0.66 0.001849 -1.15 -0.49 |
|
469. D(C 10,C 35,C 6,C 5) -164.81 0.003160 -0.07 -164.88 |
|
470. D(C 41,C 36,C 34,C 35) 174.01 -0.001895 0.70 174.71 |
|
471. D(C 41,C 36,C 34,C 31) -6.51 -0.001261 0.65 -5.85 |
|
472. D(C 37,C 36,C 34,C 35) -3.89 -0.000537 0.22 -3.67 |
|
473. D(C 37,C 36,C 34,C 31) 175.59 0.000096 0.18 175.76 |
|
474. D(C 38,C 37,C 36,C 34) 176.46 -0.001314 0.57 177.03 |
|
475. D(C 11,C 37,C 36,C 41) -179.74 -0.000586 0.52 -179.22 |
|
476. D(C 11,C 37,C 36,C 34) -1.82 -0.001920 0.99 -0.83 |
|
477. D(C 38,C 37,C 11,C 12) -1.25 -0.000973 0.38 -0.87 |
|
478. D(C 38,C 37,C 11,C 10) -167.22 0.002654 -0.91 -168.13 |
|
479. D(C 36,C 37,C 11,C 12) 177.03 -0.000326 -0.02 177.01 |
|
480. D(C 38,C 37,C 36,C 41) -1.46 0.000020 0.10 -1.36 |
|
481. D(C 36,C 37,C 11,C 10) 11.06 0.003301 -1.32 9.74 |
|
482. D(C 39,C 38,C 37,C 36) -2.26 -0.000044 0.14 -2.12 |
|
483. D(C 39,C 38,C 37,C 11) 176.02 0.000600 -0.26 175.75 |
|
484. D(C 14,C 38,C 37,C 36) 177.40 -0.000421 0.40 177.80 |
|
485. D(C 14,C 38,C 37,C 11) -4.33 0.000223 -0.01 -4.33 |
|
486. D(C 39,C 38,C 14,C 15) -0.66 0.000104 0.09 -0.57 |
|
487. D(C 39,C 38,C 14,C 13) 178.89 0.000498 0.34 179.22 |
|
488. D(C 37,C 38,C 14,C 15) 179.68 0.000483 -0.16 179.52 |
|
489. D(C 37,C 38,C 14,C 13) -0.77 0.000876 0.08 -0.69 |
|
490. D(C 40,C 39,C 38,C 14) -174.63 0.000256 -0.34 -174.97 |
|
491. D(C 17,C 39,C 38,C 37) -175.59 -0.000422 0.32 -175.28 |
|
492. D(C 17,C 39,C 38,C 14) 4.74 -0.000053 0.07 4.81 |
|
493. D(C 40,C 39,C 17,C 18) -8.34 -0.000304 0.11 -8.23 |
|
494. D(C 40,C 39,C 17,C 16) 174.30 -0.000325 0.20 174.50 |
|
495. D(C 38,C 39,C 17,C 18) 172.29 0.000016 -0.30 172.00 |
|
496. D(C 40,C 39,C 38,C 37) 5.03 -0.000112 -0.09 4.95 |
|
497. D(C 38,C 39,C 17,C 16) -5.07 -0.000006 -0.20 -5.27 |
|
498. D(C 41,C 40,C 20,C 21) -6.54 -0.000068 -0.69 -7.22 |
|
499. D(C 41,C 40,C 20,C 19) 170.28 -0.000156 -0.60 169.68 |
|
500. D(C 39,C 40,C 20,C 21) 176.23 0.000068 -0.91 175.31 |
|
501. D(C 39,C 40,C 20,C 19) -6.95 -0.000020 -0.83 -7.79 |
|
502. D(C 41,C 40,C 39,C 38) -4.15 0.000163 -0.23 -4.37 |
|
503. D(C 41,C 40,C 39,C 17) 176.48 0.000480 -0.63 175.85 |
|
504. D(C 20,C 40,C 39,C 38) 173.08 0.000024 0.00 173.08 |
|
505. D(C 20,C 40,C 39,C 17) -6.29 0.000342 -0.40 -6.69 |
|
506. D(C 42,C 41,C 40,C 39) -177.16 0.000444 0.38 -176.79 |
|
507. D(C 42,C 41,C 40,C 20) 5.62 0.000656 0.15 5.76 |
|
508. D(C 36,C 41,C 40,C 39) 0.42 -0.000172 0.48 0.90 |
|
509. D(C 36,C 41,C 40,C 20) -176.80 0.000040 0.25 -176.55 |
|
510. D(C 42,C 41,C 36,C 37) -179.99 -0.000535 -0.32 -180.31 |
|
511. D(C 42,C 41,C 36,C 34) 2.10 0.000856 -0.80 1.30 |
|
512. D(C 40,C 41,C 36,C 37) 2.39 0.000073 -0.41 1.97 |
|
513. D(C 40,C 41,C 36,C 34) -175.52 0.001464 -0.89 -176.42 |
|
514. D(C 30,C 42,C 41,C 36) 1.10 -0.000333 0.38 1.48 |
|
515. D(C 22,C 42,C 41,C 40) 1.37 -0.000608 0.52 1.88 |
|
516. D(C 22,C 42,C 41,C 36) -176.25 0.000031 0.42 -175.84 |
|
517. D(C 41,C 42,C 30,C 31) 0.03 0.000457 0.18 0.21 |
|
518. D(C 41,C 42,C 30,C 29) -170.68 0.000911 -0.10 -170.78 |
|
519. D(C 22,C 42,C 30,C 31) 177.35 0.000076 0.15 177.50 |
|
520. D(C 22,C 42,C 30,C 29) 6.64 0.000531 -0.13 6.51 |
|
521. D(C 41,C 42,C 22,C 23) 171.01 -0.000248 -0.35 170.66 |
|
522. D(C 41,C 42,C 22,C 21) -7.38 0.000068 -0.65 -8.03 |
|
523. D(C 30,C 42,C 22,C 23) -6.40 0.000055 -0.31 -6.71 |
|
524. D(C 30,C 42,C 41,C 40) 178.72 -0.000972 0.48 179.20 |
|
525. D(C 30,C 42,C 22,C 21) 175.21 0.000371 -0.62 174.59 |
|
---------------------------------------------------------------------------- |
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************************************************************* |
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* GEOMETRY OPTIMIZATION CYCLE 49 * |
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************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.871817 -2.272037 4.587614 |
|
C 5.799065 -1.946226 3.294201 |
|
C 7.006940 -1.382412 2.610152 |
|
C 6.974111 -1.371608 1.091314 |
|
C 7.977066 -0.341569 0.569590 |
|
C 9.345385 -0.528331 1.237570 |
|
C 10.453578 -0.196480 0.552617 |
|
C 10.500443 0.266453 -0.892591 |
|
C 11.125820 1.662435 -0.870632 |
|
C 12.607129 1.486485 -0.567679 |
|
C 12.808745 0.670499 0.684866 |
|
C 14.037233 0.578363 1.284377 |
|
C 15.192748 1.249916 0.598533 |
|
C 16.549991 1.183120 1.299468 |
|
C 16.517466 0.754564 2.736706 |
|
C 17.678048 0.879295 3.468559 |
|
C 17.710555 0.563098 4.822842 |
|
C 16.592125 0.061736 5.447476 |
|
C 16.600599 -0.189890 6.926600 |
|
C 15.724586 -1.378373 7.297680 |
|
C 14.385406 -1.324202 6.623432 |
|
C 13.282368 -1.834577 7.229269 |
|
C 12.017000 -1.871496 6.577569 |
|
C 10.866463 -2.239416 7.258877 |
|
C 9.622419 -2.241609 6.622115 |
|
C 8.409393 -2.445311 7.328119 |
|
C 7.208024 -2.376715 6.688387 |
|
C 7.148931 -2.204380 5.284628 |
|
C 8.316531 -2.067607 4.570356 |
|
C 9.572588 -2.008222 5.219689 |
|
C 10.733885 -1.629195 4.513142 |
|
C 10.627577 -1.193752 3.118361 |
|
C 9.431743 -1.325584 2.428556 |
|
C 8.295907 -2.053037 3.070634 |
|
C 11.769457 -0.540847 2.539920 |
|
C 11.686676 0.027242 1.257400 |
|
C 13.004896 -0.464356 3.239725 |
|
C 14.130075 0.099942 2.618200 |
|
C 15.360063 0.235898 3.343497 |
|
C 15.418973 -0.159940 4.699809 |
|
C 14.282253 -0.789195 5.301140 |
|
C 13.096741 -0.928366 4.585144 |
|
C 11.938897 -1.493725 5.203809 |
|
H 5.010378 -2.606977 5.146025 |
|
H 4.886246 -2.045792 2.725860 |
|
H 7.133676 -0.337992 2.948720 |
|
H 5.956768 -1.158491 0.753304 |
|
H 7.267974 -2.342531 0.685881 |
|
H 7.604111 0.676971 0.617183 |
|
H 8.132022 -0.603075 -0.478448 |
|
H 9.517164 0.302766 -1.355961 |
|
H 11.123329 -0.400474 -1.490068 |
|
H 11.002615 2.198368 -1.815583 |
|
H 10.636320 2.245589 -0.088907 |
|
H 13.075351 0.945471 -1.402757 |
|
H 13.102215 2.458009 -0.508595 |
|
H 14.917965 2.300172 0.456283 |
|
H 15.289460 0.819161 -0.403444 |
|
H 17.215363 0.496688 0.765340 |
|
H 17.021892 2.168716 1.248227 |
|
H 18.568126 1.262091 2.988013 |
|
H 18.621762 0.711203 5.385100 |
|
H 16.239763 0.708923 7.439611 |
|
H 17.625941 -0.365959 7.260723 |
|
H 16.224666 -2.303248 6.985927 |
|
H 15.591805 -1.427805 8.380342 |
|
H 13.346263 -2.234821 8.232137 |
|
H 10.929145 -2.509132 8.304072 |
|
H 8.462072 -2.651008 8.387516 |
|
H 6.280944 -2.471021 7.235309 |
|
H 8.365640 -3.105904 2.750549 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.096125 -4.293527 8.669333 |
|
1 C 6.0000 0 12.011 10.958645 -3.677834 6.225139 |
|
2 C 6.0000 0 12.011 13.241198 -2.612379 4.932473 |
|
3 C 6.0000 0 12.011 13.179160 -2.591964 2.062285 |
|
4 C 6.0000 0 12.011 15.074471 -0.645471 1.076370 |
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5 C 6.0000 0 12.011 17.660218 -0.998401 2.338668 |
|
6 C 6.0000 0 12.011 19.754400 -0.371293 1.044295 |
|
7 C 6.0000 0 12.011 19.842961 0.503524 -1.686752 |
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8 C 6.0000 0 12.011 21.024754 3.141548 -1.645256 |
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9 C 6.0000 0 12.011 23.824022 2.809050 -1.072758 |
|
10 C 6.0000 0 12.011 24.205020 1.267060 1.294209 |
|
11 C 6.0000 0 12.011 26.526526 1.092948 2.427121 |
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12 C 6.0000 0 12.011 28.710133 2.361999 1.131063 |
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13 C 6.0000 0 12.011 31.274951 2.235772 2.455639 |
|
14 C 6.0000 0 12.011 31.213487 1.425920 5.171624 |
|
15 C 6.0000 0 12.011 33.406669 1.661627 6.554626 |
|
16 C 6.0000 0 12.011 33.468098 1.064101 9.113851 |
|
17 C 6.0000 0 12.011 31.354573 0.116664 10.294238 |
|
18 C 6.0000 0 12.011 31.370586 -0.358840 13.089377 |
|
19 C 6.0000 0 12.011 29.715161 -2.604747 13.790616 |
|
20 C 6.0000 0 12.011 27.184478 -2.502378 12.516472 |
|
21 C 6.0000 0 12.011 25.100039 -3.466849 13.661339 |
|
22 C 6.0000 0 12.011 22.708838 -3.536615 12.429805 |
|
23 C 6.0000 0 12.011 20.534638 -4.231882 13.717290 |
|
24 C 6.0000 0 12.011 18.183736 -4.236027 12.513984 |
|
25 C 6.0000 0 12.011 15.891449 -4.620968 13.848138 |
|
26 C 6.0000 0 12.011 13.621191 -4.491340 12.639220 |
|
27 C 6.0000 0 12.011 13.509522 -4.165675 9.986499 |
|
28 C 6.0000 0 12.011 15.715965 -3.907210 8.636721 |
|
29 C 6.0000 0 12.011 18.089570 -3.794989 9.863783 |
|
30 C 6.0000 0 12.011 20.284104 -3.078732 8.528602 |
|
31 C 6.0000 0 12.011 20.083210 -2.255864 5.892848 |
|
32 C 6.0000 0 12.011 17.823411 -2.504991 4.589306 |
|
33 C 6.0000 0 12.011 15.676991 -3.879678 5.802657 |
|
34 C 6.0000 0 12.011 22.241050 -1.022052 4.799753 |
|
35 C 6.0000 0 12.011 22.084616 0.051480 2.376142 |
|
36 C 6.0000 0 12.011 24.575692 -0.877506 6.122192 |
|
37 C 6.0000 0 12.011 26.701971 0.188863 4.947680 |
|
38 C 6.0000 0 12.011 29.026313 0.445783 6.318294 |
|
39 C 6.0000 0 12.011 29.137636 -0.302243 8.881352 |
|
40 C 6.0000 0 12.011 26.989547 -1.491362 10.017704 |
|
41 C 6.0000 0 12.011 24.749253 -1.754358 8.664667 |
|
42 C 6.0000 0 12.011 22.561245 -2.822731 9.833773 |
|
43 H 1.0000 0 1.008 9.468242 -4.926473 9.724578 |
|
44 H 1.0000 0 1.008 9.233667 -3.865987 5.151128 |
|
45 H 1.0000 0 1.008 13.480695 -0.638712 5.572273 |
|
46 H 1.0000 0 1.008 11.256660 -2.189231 1.423538 |
|
47 H 1.0000 0 1.008 13.734480 -4.426742 1.296127 |
|
48 H 1.0000 0 1.008 14.369687 1.279289 1.166307 |
|
49 H 1.0000 0 1.008 15.367295 -1.139646 -0.904136 |
|
50 H 1.0000 0 1.008 17.984834 0.572145 -2.562396 |
|
51 H 1.0000 0 1.008 21.020045 -0.756786 -2.815821 |
|
52 H 1.0000 0 1.008 20.791929 4.154313 -3.430954 |
|
53 H 1.0000 0 1.008 20.099732 4.243549 -0.168009 |
|
54 H 1.0000 0 1.008 24.708832 1.786681 -2.650827 |
|
55 H 1.0000 0 1.008 24.759599 4.644964 -0.961104 |
|
56 H 1.0000 0 1.008 28.190868 4.346695 0.862251 |
|
57 H 1.0000 0 1.008 28.892892 1.547990 -0.762399 |
|
58 H 1.0000 0 1.008 32.532322 0.938605 1.446283 |
|
59 H 1.0000 0 1.008 32.166714 4.098280 2.358808 |
|
60 H 1.0000 0 1.008 35.088674 2.385007 5.646526 |
|
61 H 1.0000 0 1.008 35.190030 1.343979 10.176364 |
|
62 H 1.0000 0 1.008 30.688705 1.339670 14.058827 |
|
63 H 1.0000 0 1.008 33.308201 -0.691562 13.720779 |
|
64 H 1.0000 0 1.008 30.660175 -4.352508 13.201489 |
|
65 H 1.0000 0 1.008 29.464241 -2.698160 15.836552 |
|
66 H 1.0000 0 1.008 25.220782 -4.223200 15.556484 |
|
67 H 1.0000 0 1.008 20.653090 -4.741573 15.692422 |
|
68 H 1.0000 0 1.008 15.990999 -5.009679 15.850107 |
|
69 H 1.0000 0 1.008 11.869265 -4.669553 13.672752 |
|
70 H 1.0000 0 1.008 15.808768 -5.869308 5.197785 |
|
|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
|
| ===================== | |
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| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:51.081 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.76974986550492 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.4693152 -0.108469E+03 0.103E-01 1.54 0.0 T |
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2 -108.4693168 -0.160787E-05 0.607E-02 1.54 1.0 T |
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3 -108.4692903 0.264628E-04 0.169E-02 1.54 1.0 T |
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4 -108.4693192 -0.288653E-04 0.206E-03 1.54 5.8 T |
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5 -108.4693193 -0.181293E-06 0.986E-04 1.54 12.0 T |
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6 -108.4693194 -0.174097E-07 0.574E-04 1.54 20.7 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6498629 -17.6837 |
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... ... ... ... |
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94 2.0000 -0.3850504 -10.4778 |
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95 2.0000 -0.3816071 -10.3841 |
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96 2.0000 -0.3783663 -10.2959 |
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97 2.0000 -0.3687286 -10.0336 |
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98 2.0000 -0.3649362 -9.9304 |
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99 2.0000 -0.3608708 -9.8198 |
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100 2.0000 -0.3354370 -9.1277 (HOMO) |
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101 -0.2788224 -7.5871 (LUMO) |
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102 -0.2453374 -6.6760 |
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103 -0.2402537 -6.5376 |
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104 -0.2302974 -6.2667 |
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105 -0.2194280 -5.9709 |
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... ... ... |
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200 0.7590515 20.6548 |
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------------------------------------------------------------- |
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HL-Gap 0.0566146 Eh 1.5406 eV |
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Fermi-level -0.3071297 Eh -8.3574 eV |
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|
|
SCC (total) 0 d, 0 h, 0 min, 0.158 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.398%) |
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Dispersion ... 0 min, 0.002 sec ( 1.284%) |
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classical contributions ... 0 min, 0.000 sec ( 0.227%) |
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integral evaluation ... 0 min, 0.023 sec ( 14.594%) |
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iterations ... 0 min, 0.058 sec ( 36.767%) |
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molecular gradient ... 0 min, 0.073 sec ( 46.097%) |
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printout ... 0 min, 0.001 sec ( 0.613%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.545247563365 Eh :: |
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:: gradient norm 0.110021400061 Eh/a0 :: |
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:: HOMO-LUMO gap 1.540562203244 eV :: |
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::.................................................:: |
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:: SCC energy -108.469319364549 Eh :: |
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:: -> isotropic ES 0.005672640977 Eh :: |
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:: -> anisotropic ES 0.012228114652 Eh :: |
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:: -> anisotropic XC 0.047350933647 Eh :: |
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:: -> dispersion -0.113283917073 Eh :: |
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:: repulsion energy 1.924252824182 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
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|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
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| TOTAL ENERGY -106.545247563365 Eh | |
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| GRADIENT NORM 0.110021400061 Eh/α | |
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| HOMO-LUMO GAP 1.540562203244 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:51.271 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.189 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec |
|
* ratio c/w: 0.905 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.158 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec |
|
* ratio c/w: 0.887 speedup |
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|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.545247563370 |
|
------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
|
ORCA GEOMETRY RELAXATION STEP |
|
------------------------------------------------------------------------------ |
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|
|
Reading the OPT-File .... done |
|
Getting information on internals .... done |
|
Copying old internal coords+grads .... done |
|
Making the new internal coordinates .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.545247563 Eh |
|
Current gradient norm .... 0.110021400 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.015933054 |
|
Lowest eigenvalues of augmented Hessian: |
|
-1.674235524 -0.012867315 0.000038049 0.006610330 0.010038618 |
|
Warning: RFO finds a terribly low value for the scaling factor |
|
Trying a QUASI-NEWTON step instead |
|
Doing a quasi-Newton Step: |
|
Inverting the Hessian .... done |
|
Computing the step .... done |
|
Length of the computed step .... 1.609168688 |
|
Warning: the length of the step is outside the trust region - QNStep is scaled down |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0488911430 RMS(Int)= 0.3870269123 |
|
Iter 1: RMS(Cart)= 0.0010633793 RMS(Int)= 0.0003730066 |
|
Iter 2: RMS(Cart)= 0.0000448335 RMS(Int)= 0.0000166123 |
|
Iter 3: RMS(Cart)= 0.0000024965 RMS(Int)= 0.0000009711 |
|
Iter 4: RMS(Cart)= 0.0000001221 RMS(Int)= 0.0000000536 |
|
Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000029 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0042327562 0.0000050000 NO |
|
RMS gradient 0.0026796629 0.0001000000 NO |
|
MAX gradient 0.0326669784 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0750713170 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0023 Max(Angles) 0.82 |
|
Max(Dihed) 4.30 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3358 0.004613 0.0001 1.3359 |
|
2. B(C 2,C 1) 1.4983 0.002567 0.0002 1.4985 |
|
3. B(C 3,C 2) 1.5192 0.001563 -0.0001 1.5191 |
|
4. B(C 4,C 3) 1.5294 0.005521 0.0007 1.5301 |
|
5. B(C 5,C 4) 1.5341 0.002524 -0.0010 1.5331 |
|
6. B(C 6,C 5) 1.3444 -0.032667 -0.0002 1.3442 |
|
7. B(C 7,C 6) 1.5183 0.005053 -0.0016 1.5166 |
|
8. B(C 8,C 7) 1.5298 0.004175 -0.0001 1.5297 |
|
9. B(C 9,C 8) 1.5222 0.001592 -0.0010 1.5212 |
|
10. B(C 10,C 9) 1.5084 0.001699 0.0003 1.5088 |
|
11. B(C 11,C 10) 1.3701 -0.006601 -0.0009 1.3691 |
|
12. B(C 12,C 11) 1.5022 -0.001338 -0.0003 1.5019 |
|
13. B(C 13,C 12) 1.5290 -0.000199 0.0004 1.5294 |
|
14. B(C 14,C 13) 1.5001 0.000386 0.0003 1.5004 |
|
15. B(C 15,C 14) 1.3777 0.000041 -0.0002 1.3775 |
|
16. B(C 16,C 15) 1.3911 0.000696 0.0007 1.3918 |
|
17. B(C 17,C 16) 1.3757 0.001039 -0.0006 1.3751 |
|
18. B(C 18,C 17) 1.5004 -0.000063 0.0001 1.5005 |
|
19. B(C 19,C 18) 1.5224 -0.000094 -0.0001 1.5223 |
|
20. B(C 20,C 19) 1.5003 0.000597 -0.0003 1.5000 |
|
21. B(C 21,C 20) 1.3580 0.001084 -0.0003 1.3577 |
|
22. B(C 22,C 21) 1.4238 0.002836 0.0007 1.4246 |
|
23. B(C 23,C 22) 1.3868 0.001685 0.0000 1.3869 |
|
24. B(C 24,C 23) 1.3975 0.002247 0.0005 1.3980 |
|
25. B(C 25,C 24) 1.4182 0.002545 0.0001 1.4183 |
|
26. B(C 26,C 25) 1.3628 0.002753 0.0002 1.3630 |
|
27. B(C 27,C 26) 1.4155 0.001165 0.0003 1.4159 |
|
28. B(C 27,C 0) 1.4565 0.000805 0.0000 1.4565 |
|
29. B(C 28,C 27) 1.3756 -0.004351 -0.0006 1.3749 |
|
30. B(C 29,C 28) 1.4152 0.005369 -0.0003 1.4149 |
|
31. B(C 29,C 24) 1.4226 -0.000896 -0.0002 1.4223 |
|
32. B(C 30,C 29) 1.4112 -0.002857 -0.0005 1.4107 |
|
33. B(C 31,C 30) 1.4650 0.009736 0.0010 1.4660 |
|
34. B(C 32,C 31) 1.3868 -0.009407 -0.0007 1.3861 |
|
35. B(C 32,C 5) 1.4358 0.010097 0.0012 1.4370 |
|
36. B(C 33,C 32) 1.4938 -0.007835 -0.0009 1.4930 |
|
37. B(C 33,C 28) 1.4999 -0.001089 -0.0008 1.4992 |
|
38. B(C 33,C 2) 1.5242 -0.001193 0.0004 1.5246 |
|
39. B(C 34,C 31) 1.4369 0.009028 -0.0022 1.4347 |
|
40. B(C 35,C 34) 1.4051 -0.005409 -0.0005 1.4047 |
|
41. B(C 35,C 10) 1.4144 -0.004678 0.0010 1.4155 |
|
42. B(C 35,C 6) 1.4378 0.006483 0.0023 1.4401 |
|
43. B(C 36,C 34) 1.4219 0.000459 0.0008 1.4227 |
|
44. B(C 37,C 36) 1.4038 -0.001576 -0.0010 1.4028 |
|
45. B(C 37,C 11) 1.4201 0.001277 0.0006 1.4207 |
|
46. B(C 38,C 37) 1.4344 -0.001202 -0.0006 1.4337 |
|
47. B(C 38,C 14) 1.4060 0.000764 0.0001 1.4061 |
|
48. B(C 39,C 38) 1.4141 -0.000742 -0.0001 1.4140 |
|
49. B(C 39,C 17) 1.4087 0.000403 0.0005 1.4092 |
|
50. B(C 40,C 39) 1.4317 0.001400 -0.0008 1.4309 |
|
51. B(C 40,C 20) 1.4301 0.001967 0.0007 1.4309 |
|
52. B(C 41,C 40) 1.3919 -0.002652 -0.0003 1.3916 |
|
53. B(C 41,C 36) 1.4261 0.000216 -0.0003 1.4258 |
|
54. B(C 42,C 41) 1.4293 0.004594 -0.0004 1.4289 |
|
55. B(C 42,C 30) 1.3955 -0.001927 -0.0008 1.3947 |
|
56. B(C 42,C 22) 1.4269 0.000146 0.0001 1.4270 |
|
57. B(H 43,C 0) 1.0799 0.000128 -0.0000 1.0798 |
|
58. B(H 44,C 1) 1.0799 0.000130 0.0001 1.0800 |
|
59. B(H 45,C 2) 1.1052 0.000515 -0.0004 1.1048 |
|
60. B(H 46,C 3) 1.0930 0.000150 0.0001 1.0931 |
|
61. B(H 47,C 3) 1.0924 0.000077 -0.0001 1.0924 |
|
62. B(H 48,C 4) 1.0857 -0.000927 0.0005 1.0863 |
|
63. B(H 49,C 4) 1.0912 -0.001138 0.0012 1.0924 |
|
64. B(H 50,C 7) 1.0876 0.000324 0.0002 1.0878 |
|
65. B(H 51,C 7) 1.0908 -0.000488 0.0002 1.0909 |
|
66. B(H 52,C 8) 1.0933 0.000808 -0.0002 1.0931 |
|
67. B(H 53,C 8) 1.0912 -0.000367 0.0002 1.0914 |
|
68. B(H 54,C 9) 1.0997 0.001000 -0.0004 1.0993 |
|
69. B(H 55,C 9) 1.0920 0.000297 0.0002 1.0922 |
|
70. B(H 56,C 12) 1.0949 0.000030 -0.0000 1.0949 |
|
71. B(H 57,C 12) 1.0949 0.000465 0.0001 1.0950 |
|
72. B(H 58,C 13) 1.0951 -0.000065 -0.0002 1.0949 |
|
73. B(H 59,C 13) 1.0939 0.000213 0.0001 1.0940 |
|
74. B(H 60,C 15) 1.0815 0.000263 0.0000 1.0815 |
|
75. B(H 61,C 16) 1.0809 0.000125 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0960 0.000104 0.0000 1.0960 |
|
77. B(H 63,C 18) 1.0927 0.000079 -0.0002 1.0925 |
|
78. B(H 64,C 19) 1.0967 0.000151 -0.0000 1.0966 |
|
79. B(H 65,C 19) 1.0919 -0.000097 -0.0001 1.0918 |
|
80. B(H 66,C 21) 1.0817 0.000182 -0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0813 0.000076 0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0805 -0.000106 0.0001 1.0805 |
|
83. B(H 69,C 26) 1.0805 0.000031 -0.0000 1.0805 |
|
84. B(H 70,C 33) 1.1027 -0.000790 0.0003 1.1030 |
|
85. A(C 1,C 0,C 27) 119.99 -0.002573 0.07 120.05 |
|
86. A(C 27,C 0,H 43) 117.80 0.001090 -0.04 117.76 |
|
87. A(C 1,C 0,H 43) 122.20 0.001498 -0.03 122.17 |
|
88. A(C 0,C 1,C 2) 119.34 0.000157 0.17 119.50 |
|
89. A(C 0,C 1,H 44) 122.22 -0.000239 -0.06 122.16 |
|
90. A(C 2,C 1,H 44) 118.42 0.000067 -0.13 118.28 |
|
91. A(C 33,C 2,H 45) 103.08 -0.000171 0.55 103.63 |
|
92. A(C 3,C 2,C 33) 108.87 0.000756 -0.61 108.26 |
|
93. A(C 1,C 2,H 45) 107.95 0.000815 -0.07 107.88 |
|
94. A(C 1,C 2,C 33) 112.23 -0.000948 0.01 112.24 |
|
95. A(C 1,C 2,C 3) 116.21 0.001420 0.04 116.25 |
|
96. A(C 3,C 2,H 45) 107.58 -0.002141 0.17 107.75 |
|
97. A(C 2,C 3,C 4) 109.37 0.002838 0.25 109.62 |
|
98. A(C 4,C 3,H 46) 111.94 -0.001213 -0.43 111.51 |
|
99. A(C 2,C 3,H 47) 111.03 0.000664 -0.33 110.71 |
|
100. A(C 4,C 3,H 47) 107.19 -0.000708 0.27 107.47 |
|
101. A(C 2,C 3,H 46) 109.31 -0.002093 0.30 109.61 |
|
102. A(H 46,C 3,H 47) 107.99 0.000524 -0.08 107.91 |
|
103. A(C 3,C 4,H 48) 113.05 0.001462 -0.25 112.81 |
|
104. A(C 3,C 4,H 49) 105.03 -0.001012 -0.45 104.58 |
|
105. A(C 5,C 4,H 48) 113.67 0.005054 -0.59 113.08 |
|
106. A(C 3,C 4,C 5) 110.76 -0.003333 0.82 111.58 |
|
107. A(H 48,C 4,H 49) 108.40 0.000494 -0.06 108.34 |
|
108. A(C 5,C 4,H 49) 105.21 -0.003427 0.42 105.63 |
|
109. A(C 4,C 5,C 6) 118.90 -0.004332 -0.32 118.58 |
|
110. A(C 4,C 5,C 32) 118.84 -0.007683 -0.52 118.32 |
|
111. A(C 6,C 5,C 32) 120.67 0.011222 0.34 121.01 |
|
112. A(C 7,C 6,C 35) 113.12 -0.004650 0.04 113.16 |
|
113. A(C 5,C 6,C 35) 119.71 0.002545 -0.11 119.60 |
|
114. A(C 5,C 6,C 7) 125.85 0.001414 -0.46 125.39 |
|
115. A(C 6,C 7,H 51) 110.65 0.003509 -0.30 110.35 |
|
116. A(C 8,C 7,H 50) 110.20 -0.000281 -0.14 110.06 |
|
117. A(C 6,C 7,H 50) 112.82 -0.000393 -0.16 112.66 |
|
118. A(C 6,C 7,C 8) 106.09 -0.002605 0.50 106.59 |
|
119. A(H 50,C 7,H 51) 107.66 -0.000947 0.16 107.82 |
|
120. A(C 8,C 7,H 51) 109.41 0.000786 -0.08 109.33 |
|
121. A(C 7,C 8,C 9) 107.17 0.001179 0.08 107.25 |
|
122. A(C 9,C 8,H 52) 109.78 -0.001491 0.23 110.00 |
|
123. A(C 7,C 8,H 52) 112.88 0.000087 -0.14 112.74 |
|
124. A(C 9,C 8,H 53) 110.84 0.000947 -0.22 110.62 |
|
125. A(H 52,C 8,H 53) 107.86 -0.000142 -0.02 107.83 |
|
126. A(C 7,C 8,H 53) 108.33 -0.000534 0.06 108.39 |
|
127. A(C 8,C 9,H 55) 110.43 0.000475 -0.10 110.33 |
|
128. A(C 10,C 9,H 55) 112.07 0.001156 -0.24 111.83 |
|
129. A(C 8,C 9,C 10) 110.97 -0.000329 -0.17 110.80 |
|
130. A(C 10,C 9,H 54) 107.91 -0.000469 0.25 108.16 |
|
131. A(C 8,C 9,H 54) 108.67 -0.000571 0.28 108.94 |
|
132. A(H 54,C 9,H 55) 106.60 -0.000342 0.02 106.62 |
|
133. A(C 11,C 10,C 35) 120.24 -0.000011 0.20 120.44 |
|
134. A(C 9,C 10,C 35) 118.43 -0.001947 0.05 118.48 |
|
135. A(C 9,C 10,C 11) 121.30 0.001924 -0.30 121.01 |
|
136. A(C 10,C 11,C 37) 119.49 -0.001328 -0.09 119.40 |
|
137. A(C 12,C 11,C 37) 121.95 0.001920 0.04 121.99 |
|
138. A(C 10,C 11,C 12) 117.38 -0.001167 0.26 117.64 |
|
139. A(H 56,C 12,H 57) 106.30 -0.000042 -0.05 106.25 |
|
140. A(C 13,C 12,H 57) 108.90 0.000124 0.13 109.03 |
|
141. A(C 11,C 12,C 13) 117.00 -0.000466 0.04 117.04 |
|
142. A(C 11,C 12,H 57) 108.05 0.000521 -0.18 107.87 |
|
143. A(C 13,C 12,H 56) 108.92 0.000487 -0.08 108.84 |
|
144. A(C 11,C 12,H 56) 107.16 -0.000601 0.13 107.30 |
|
145. A(C 12,C 13,C 14) 115.62 -0.000569 0.02 115.65 |
|
146. A(H 58,C 13,H 59) 106.25 -0.000154 -0.02 106.22 |
|
147. A(C 12,C 13,H 59) 108.79 0.000033 0.05 108.84 |
|
148. A(C 14,C 13,H 59) 108.16 0.000334 -0.19 107.97 |
|
149. A(C 14,C 13,H 58) 107.54 0.000069 0.13 107.67 |
|
150. A(C 12,C 13,H 58) 110.07 0.000315 0.00 110.07 |
|
151. A(C 13,C 14,C 15) 117.70 -0.000723 0.02 117.72 |
|
152. A(C 15,C 14,C 38) 119.84 0.000107 -0.02 119.82 |
|
153. A(C 13,C 14,C 38) 122.46 0.000617 -0.01 122.46 |
|
154. A(C 14,C 15,C 16) 121.08 -0.000242 0.05 121.13 |
|
155. A(C 16,C 15,H 60) 119.59 0.000294 -0.05 119.54 |
|
156. A(C 14,C 15,H 60) 119.29 -0.000057 -0.00 119.29 |
|
157. A(C 15,C 16,H 61) 119.67 0.000081 -0.01 119.65 |
|
158. A(C 17,C 16,H 61) 119.94 0.000141 0.05 119.99 |
|
159. A(C 15,C 16,C 17) 120.39 -0.000223 -0.04 120.35 |
|
160. A(C 18,C 17,C 39) 120.10 0.000456 -0.33 119.77 |
|
161. A(C 16,C 17,C 39) 119.57 0.000192 -0.02 119.55 |
|
162. A(C 16,C 17,C 18) 120.28 -0.000647 0.35 120.62 |
|
163. A(C 19,C 18,H 62) 109.67 0.000362 -0.11 109.56 |
|
164. A(C 19,C 18,H 63) 109.85 -0.000073 0.23 110.08 |
|
165. A(H 62,C 18,H 63) 107.33 -0.000169 0.12 107.45 |
|
166. A(C 17,C 18,H 63) 109.50 -0.000055 0.25 109.75 |
|
167. A(C 17,C 18,H 62) 108.79 0.000251 -0.00 108.79 |
|
168. A(C 17,C 18,C 19) 111.59 -0.000307 -0.46 111.13 |
|
169. A(C 20,C 19,H 65) 109.80 0.000026 0.23 110.02 |
|
170. A(C 20,C 19,H 64) 108.04 -0.000254 0.05 108.09 |
|
171. A(C 18,C 19,C 20) 112.08 0.000379 -0.54 111.54 |
|
172. A(C 18,C 19,H 64) 109.07 0.000004 -0.06 109.01 |
|
173. A(H 64,C 19,H 65) 107.41 -0.000025 0.13 107.54 |
|
174. A(C 18,C 19,H 65) 110.30 -0.000149 0.22 110.52 |
|
175. A(C 19,C 20,C 21) 120.73 -0.000219 0.45 121.18 |
|
176. A(C 21,C 20,C 40) 119.64 -0.000493 0.03 119.66 |
|
177. A(C 19,C 20,C 40) 119.56 0.000708 -0.47 119.09 |
|
178. A(C 20,C 21,C 22) 121.83 -0.000166 -0.07 121.76 |
|
179. A(C 22,C 21,H 66) 117.86 0.000117 0.00 117.86 |
|
180. A(C 20,C 21,H 66) 120.31 0.000050 0.06 120.37 |
|
181. A(C 21,C 22,C 23) 121.29 0.000248 0.14 121.42 |
|
182. A(C 23,C 22,C 42) 119.85 -0.000557 -0.06 119.79 |
|
183. A(C 21,C 22,C 42) 118.85 0.000303 -0.07 118.78 |
|
184. A(C 22,C 23,C 24) 121.00 -0.000217 0.04 121.04 |
|
185. A(C 24,C 23,H 67) 119.45 0.000161 -0.01 119.44 |
|
186. A(C 22,C 23,H 67) 119.54 0.000047 0.01 119.54 |
|
187. A(C 23,C 24,C 29) 118.69 -0.001250 -0.04 118.65 |
|
188. A(C 23,C 24,C 25) 122.33 0.001662 0.14 122.47 |
|
189. A(C 25,C 24,C 29) 118.97 -0.000422 -0.09 118.88 |
|
190. A(C 24,C 25,C 26) 120.87 -0.000137 0.03 120.90 |
|
191. A(C 26,C 25,H 68) 120.85 0.000191 -0.02 120.84 |
|
192. A(C 24,C 25,H 68) 118.28 -0.000057 -0.01 118.26 |
|
193. A(C 25,C 26,C 27) 120.56 -0.000496 0.02 120.59 |
|
194. A(C 27,C 26,H 69) 118.47 -0.000290 -0.03 118.44 |
|
195. A(C 25,C 26,H 69) 120.95 0.000791 0.01 120.96 |
|
196. A(C 26,C 27,C 28) 119.45 0.000728 -0.05 119.40 |
|
197. A(C 0,C 27,C 28) 120.03 0.000112 -0.03 120.00 |
|
198. A(C 0,C 27,C 26) 120.37 -0.000813 0.05 120.42 |
|
199. A(C 29,C 28,C 33) 118.07 -0.003598 -0.13 117.94 |
|
200. A(C 27,C 28,C 33) 120.56 0.003048 0.08 120.64 |
|
201. A(C 27,C 28,C 29) 121.28 0.000626 0.03 121.31 |
|
202. A(C 28,C 29,C 30) 120.79 -0.000496 -0.07 120.72 |
|
203. A(C 24,C 29,C 30) 120.58 0.000841 0.00 120.59 |
|
204. A(C 24,C 29,C 28) 118.46 -0.000427 0.09 118.55 |
|
205. A(C 31,C 30,C 42) 120.33 -0.000445 0.05 120.38 |
|
206. A(C 29,C 30,C 42) 119.27 0.001484 0.03 119.29 |
|
207. A(C 29,C 30,C 31) 119.79 -0.001085 -0.03 119.76 |
|
208. A(C 32,C 31,C 34) 121.88 0.003094 -0.07 121.81 |
|
209. A(C 30,C 31,C 34) 117.43 -0.002378 0.03 117.46 |
|
210. A(C 30,C 31,C 32) 120.52 -0.000731 0.04 120.56 |
|
211. A(C 31,C 32,C 33) 119.22 0.001681 -0.27 118.95 |
|
212. A(C 5,C 32,C 33) 125.53 0.011428 -0.07 125.47 |
|
213. A(C 5,C 32,C 31) 114.31 -0.013599 0.52 114.83 |
|
214. A(C 28,C 33,C 32) 115.09 0.003964 0.08 115.17 |
|
215. A(C 2,C 33,C 32) 107.39 -0.004707 0.28 107.67 |
|
216. A(C 2,C 33,C 28) 108.54 -0.001434 0.32 108.86 |
|
217. A(C 32,C 33,H 70) 106.99 -0.001182 -0.12 106.87 |
|
218. A(C 28,C 33,H 70) 106.27 0.000150 -0.15 106.12 |
|
219. A(C 2,C 33,H 70) 112.70 0.003585 -0.44 112.26 |
|
220. A(C 35,C 34,C 36) 118.60 -0.002071 0.15 118.75 |
|
221. A(C 31,C 34,C 36) 121.12 -0.000314 -0.05 121.07 |
|
222. A(C 31,C 34,C 35) 120.29 0.002390 -0.11 120.17 |
|
223. A(C 10,C 35,C 34) 120.44 0.003747 -0.42 120.02 |
|
224. A(C 6,C 35,C 34) 115.79 -0.009126 0.51 116.30 |
|
225. A(C 6,C 35,C 10) 123.55 0.005288 -0.04 123.52 |
|
226. A(C 37,C 36,C 41) 119.79 0.000055 -0.06 119.74 |
|
227. A(C 34,C 36,C 41) 120.18 0.001310 0.02 120.20 |
|
228. A(C 34,C 36,C 37) 120.01 -0.001394 0.05 120.06 |
|
229. A(C 36,C 37,C 38) 120.10 0.001074 0.07 120.17 |
|
230. A(C 11,C 37,C 38) 119.94 -0.001741 -0.03 119.91 |
|
231. A(C 11,C 37,C 36) 119.93 0.000686 -0.06 119.86 |
|
232. A(C 37,C 38,C 39) 119.62 -0.000713 -0.02 119.60 |
|
233. A(C 14,C 38,C 39) 118.88 0.000373 -0.03 118.85 |
|
234. A(C 14,C 38,C 37) 121.51 0.000340 0.05 121.56 |
|
235. A(C 38,C 39,C 40) 119.53 -0.000538 -0.03 119.49 |
|
236. A(C 17,C 39,C 40) 120.49 0.000746 -0.01 120.48 |
|
237. A(C 17,C 39,C 38) 119.98 -0.000209 0.04 120.02 |
|
238. A(C 39,C 40,C 41) 120.27 0.000925 0.02 120.29 |
|
239. A(C 20,C 40,C 41) 119.98 0.000879 -0.01 119.97 |
|
240. A(C 20,C 40,C 39) 119.70 -0.001810 0.00 119.71 |
|
241. A(C 40,C 41,C 42) 120.45 0.000457 -0.08 120.37 |
|
242. A(C 36,C 41,C 42) 119.00 0.000323 0.07 119.07 |
|
243. A(C 36,C 41,C 40) 120.50 -0.000799 0.02 120.52 |
|
244. A(C 30,C 42,C 41) 121.58 0.001400 -0.11 121.47 |
|
245. A(C 22,C 42,C 41) 118.50 -0.001019 0.08 118.58 |
|
246. A(C 22,C 42,C 30) 119.87 -0.000394 0.02 119.90 |
|
247. D(C 2,C 1,C 0,C 27) -6.12 -0.000172 -0.12 -6.24 |
|
248. D(H 44,C 1,C 0,C 27) 175.85 0.000380 0.38 176.23 |
|
249. D(H 44,C 1,C 0,H 43) -3.03 -0.000537 0.49 -2.54 |
|
250. D(C 2,C 1,C 0,H 43) 175.00 -0.001089 -0.01 174.99 |
|
251. D(C 3,C 2,C 1,H 44) -17.16 0.002355 -1.85 -19.00 |
|
252. D(C 33,C 2,C 1,C 0) 38.54 0.001457 -0.55 37.99 |
|
253. D(C 33,C 2,C 1,H 44) -143.36 0.000920 -1.03 -144.39 |
|
254. D(H 45,C 2,C 1,H 44) 103.73 0.001149 -1.66 102.07 |
|
255. D(H 45,C 2,C 1,C 0) -74.37 0.001686 -1.18 -75.55 |
|
256. D(C 3,C 2,C 1,C 0) 164.74 0.002893 -1.37 163.37 |
|
257. D(H 46,C 3,C 2,C 33) 164.23 -0.002453 0.66 164.89 |
|
258. D(C 4,C 3,C 2,C 33) -72.90 -0.003479 0.49 -72.42 |
|
259. D(C 4,C 3,C 2,C 1) 159.23 -0.004000 0.98 160.21 |
|
260. D(H 47,C 3,C 2,C 33) 45.19 -0.002180 0.78 45.97 |
|
261. D(H 46,C 3,C 2,C 1) 36.36 -0.002974 1.16 37.52 |
|
262. D(H 47,C 3,C 2,H 45) 156.23 -0.003067 1.22 157.45 |
|
263. D(C 4,C 3,C 2,H 45) 38.14 -0.004366 0.92 39.07 |
|
264. D(H 47,C 3,C 2,C 1) -82.68 -0.002701 1.28 -81.40 |
|
265. D(H 46,C 3,C 2,H 45) -84.73 -0.003340 1.10 -83.63 |
|
266. D(H 48,C 4,C 3,C 2) -79.41 -0.001678 -1.30 -80.70 |
|
267. D(C 5,C 4,C 3,C 2) 49.49 0.003607 -1.56 47.94 |
|
268. D(H 48,C 4,C 3,H 47) 160.13 -0.003663 -1.20 158.93 |
|
269. D(H 49,C 4,C 3,C 2) 162.59 -0.002418 -0.77 161.83 |
|
270. D(H 49,C 4,C 3,H 46) -76.11 -0.003912 -0.49 -76.60 |
|
271. D(H 49,C 4,C 3,H 47) 42.13 -0.004403 -0.67 41.46 |
|
272. D(C 5,C 4,C 3,H 46) 170.79 0.002113 -1.28 169.51 |
|
273. D(C 5,C 4,C 3,H 47) -70.97 0.001622 -1.46 -72.43 |
|
274. D(H 48,C 4,C 3,H 46) 41.89 -0.003171 -1.02 40.87 |
|
275. D(C 6,C 5,C 4,H 48) -81.38 -0.000501 1.45 -79.93 |
|
276. D(C 6,C 5,C 4,H 49) 37.07 0.000652 1.30 38.36 |
|
277. D(C 6,C 5,C 4,C 3) 150.05 -0.003850 1.50 151.55 |
|
278. D(C 32,C 5,C 4,H 48) 112.85 0.001373 2.34 115.19 |
|
279. D(C 32,C 5,C 4,H 49) -128.70 0.002526 2.19 -126.51 |
|
280. D(C 32,C 5,C 4,C 3) -15.72 -0.001976 2.39 -13.32 |
|
281. D(C 35,C 6,C 5,C 4) 161.23 -0.006843 3.35 164.58 |
|
282. D(C 35,C 6,C 5,C 32) -33.27 -0.011569 2.29 -30.99 |
|
283. D(C 7,C 6,C 5,C 4) -4.73 -0.002599 4.30 -0.43 |
|
284. D(C 7,C 6,C 5,C 32) 160.77 -0.007325 3.23 164.01 |
|
285. D(H 51,C 7,C 6,C 35) 72.10 0.000171 1.26 73.35 |
|
286. D(H 50,C 7,C 6,C 5) -0.47 -0.002000 0.18 -0.30 |
|
287. D(C 8,C 7,C 6,C 35) -46.48 -0.001113 1.22 -45.26 |
|
288. D(C 8,C 7,C 6,C 5) 120.27 -0.004298 0.26 120.53 |
|
289. D(H 51,C 7,C 6,C 5) -121.15 -0.003014 0.30 -120.85 |
|
290. D(H 50,C 7,C 6,C 35) -167.23 0.001185 1.13 -166.09 |
|
291. D(H 53,C 8,C 7,H 51) -166.56 -0.001814 -0.09 -166.66 |
|
292. D(H 53,C 8,C 7,H 50) 75.25 -0.000966 -0.14 75.11 |
|
293. D(H 52,C 8,C 7,H 51) 74.06 -0.001332 -0.02 74.05 |
|
294. D(H 52,C 8,C 7,C 6) -166.55 0.001766 -0.13 -166.68 |
|
295. D(H 52,C 8,C 7,H 50) -44.12 -0.000484 -0.07 -44.19 |
|
296. D(C 9,C 8,C 7,H 51) -46.92 -0.000325 -0.27 -47.19 |
|
297. D(H 53,C 8,C 7,C 6) -47.17 0.001284 -0.21 -47.38 |
|
298. D(C 9,C 8,C 7,H 50) -165.10 0.000523 -0.32 -165.42 |
|
299. D(C 9,C 8,C 7,C 6) 72.47 0.002772 -0.38 72.09 |
|
300. D(H 55,C 9,C 8,H 53) -60.22 -0.001781 -0.18 -60.40 |
|
301. D(H 55,C 9,C 8,C 7) -178.24 -0.002363 -0.18 -178.43 |
|
302. D(H 55,C 9,C 8,H 52) 58.83 -0.002314 -0.20 58.63 |
|
303. D(H 54,C 9,C 8,H 52) -57.77 -0.001836 -0.31 -58.08 |
|
304. D(H 54,C 9,C 8,H 53) -176.82 -0.001302 -0.30 -177.11 |
|
305. D(C 10,C 9,C 8,H 53) 64.69 -0.000180 -0.69 64.00 |
|
306. D(H 54,C 9,C 8,C 7) 65.16 -0.001884 -0.30 64.86 |
|
307. D(C 10,C 9,C 8,H 52) -176.26 -0.000714 -0.70 -176.97 |
|
308. D(C 10,C 9,C 8,C 7) -53.34 -0.000762 -0.69 -54.03 |
|
309. D(C 11,C 10,C 9,C 8) -168.39 -0.001228 0.78 -167.61 |
|
310. D(C 11,C 10,C 9,H 54) 72.66 -0.000053 0.36 73.01 |
|
311. D(C 35,C 10,C 9,H 55) 133.74 -0.001237 0.77 134.51 |
|
312. D(C 35,C 10,C 9,C 8) 9.77 -0.002461 1.21 10.98 |
|
313. D(C 11,C 10,C 9,H 55) -44.41 -0.000004 0.33 -44.08 |
|
314. D(C 35,C 10,C 9,H 54) -109.19 -0.001286 0.80 -108.39 |
|
315. D(C 37,C 11,C 10,C 35) -14.06 -0.001769 0.48 -13.58 |
|
316. D(C 37,C 11,C 10,C 9) 164.06 -0.003059 0.85 164.92 |
|
317. D(C 12,C 11,C 10,C 35) 178.12 0.000908 -0.84 177.28 |
|
318. D(C 12,C 11,C 10,C 9) -3.76 -0.000382 -0.47 -4.23 |
|
319. D(H 57,C 12,C 11,C 37) 133.69 0.000772 -0.63 133.06 |
|
320. D(H 57,C 12,C 11,C 10) -58.81 -0.002409 0.69 -58.12 |
|
321. D(H 56,C 12,C 11,C 37) -112.13 0.000678 -0.71 -112.84 |
|
322. D(H 56,C 12,C 11,C 10) 55.37 -0.002503 0.61 55.99 |
|
323. D(C 13,C 12,C 11,C 37) 10.43 0.000516 -0.68 9.75 |
|
324. D(C 13,C 12,C 11,C 10) 177.94 -0.002665 0.64 178.57 |
|
325. D(H 59,C 13,C 12,H 56) -14.64 -0.000188 0.98 -13.66 |
|
326. D(H 58,C 13,C 12,H 57) -15.15 0.000085 0.94 -14.21 |
|
327. D(H 58,C 13,C 12,H 56) -130.68 -0.000197 0.98 -129.70 |
|
328. D(H 58,C 13,C 12,C 11) 107.67 0.000543 0.84 108.51 |
|
329. D(H 59,C 13,C 12,C 11) -136.29 0.000552 0.84 -135.45 |
|
330. D(C 14,C 13,C 12,H 57) -137.23 0.000159 0.75 -136.47 |
|
331. D(C 14,C 13,C 12,H 56) 107.24 -0.000123 0.79 108.03 |
|
332. D(H 59,C 13,C 12,H 57) 100.89 0.000094 0.94 101.83 |
|
333. D(C 14,C 13,C 12,C 11) -14.41 0.000617 0.65 -13.76 |
|
334. D(C 38,C 14,C 13,H 58) -113.26 -0.001141 -0.44 -113.70 |
|
335. D(C 38,C 14,C 13,H 59) 132.38 -0.001162 -0.38 132.00 |
|
336. D(C 15,C 14,C 13,H 58) 66.54 -0.000794 -0.26 66.28 |
|
337. D(C 15,C 14,C 13,H 59) -47.82 -0.000815 -0.20 -48.02 |
|
338. D(C 38,C 14,C 13,C 12) 10.16 -0.001070 -0.32 9.84 |
|
339. D(C 15,C 14,C 13,C 12) -170.04 -0.000724 -0.14 -170.18 |
|
340. D(H 60,C 15,C 14,C 38) 178.87 0.000060 -0.04 178.83 |
|
341. D(H 60,C 15,C 14,C 13) -0.93 -0.000279 -0.21 -1.14 |
|
342. D(C 16,C 15,C 14,C 38) -3.28 -0.000086 -0.09 -3.37 |
|
343. D(C 16,C 15,C 14,C 13) 176.92 -0.000424 -0.27 176.66 |
|
344. D(H 61,C 16,C 15,C 14) -177.28 -0.000083 0.18 -177.10 |
|
345. D(C 17,C 16,C 15,H 60) -179.31 -0.000132 -0.07 -179.38 |
|
346. D(C 17,C 16,C 15,C 14) 2.84 0.000022 -0.01 2.83 |
|
347. D(H 61,C 16,C 15,H 60) 0.57 -0.000237 0.13 0.69 |
|
348. D(C 39,C 17,C 16,H 61) -178.40 0.000120 -0.05 -178.45 |
|
349. D(C 39,C 17,C 16,C 15) 1.47 0.000015 0.15 1.63 |
|
350. D(C 18,C 17,C 16,H 61) 4.33 0.000077 0.03 4.36 |
|
351. D(C 18,C 17,C 16,C 15) -175.79 -0.000028 0.23 -175.57 |
|
352. D(H 63,C 18,C 17,C 39) 157.06 -0.000300 1.36 158.41 |
|
353. D(H 62,C 18,C 17,C 39) -85.92 -0.000391 1.64 -84.28 |
|
354. D(H 62,C 18,C 17,C 16) 91.33 -0.000355 1.57 92.90 |
|
355. D(H 63,C 18,C 17,C 16) -25.69 -0.000264 1.29 -24.40 |
|
356. D(C 19,C 18,C 17,C 39) 35.21 0.000034 1.20 36.41 |
|
357. D(C 19,C 18,C 17,C 16) -147.53 0.000069 1.13 -146.40 |
|
358. D(H 65,C 19,C 18,H 63) 69.13 0.000424 -2.55 66.59 |
|
359. D(H 65,C 19,C 18,C 17) -169.23 0.000098 -2.37 -171.61 |
|
360. D(H 64,C 19,C 18,H 63) -48.60 0.000539 -2.80 -51.40 |
|
361. D(H 64,C 19,C 18,H 62) -166.35 0.000572 -3.01 -169.35 |
|
362. D(H 64,C 19,C 18,C 17) 73.03 0.000213 -2.63 70.41 |
|
363. D(C 20,C 19,C 18,H 63) -168.20 0.000615 -2.47 -170.67 |
|
364. D(H 65,C 19,C 18,H 62) -48.61 0.000457 -2.76 -51.37 |
|
365. D(C 20,C 19,C 18,H 62) 74.06 0.000648 -2.68 71.38 |
|
366. D(C 20,C 19,C 18,C 17) -46.56 0.000290 -2.30 -48.86 |
|
367. D(C 40,C 20,C 19,H 65) 157.82 0.000023 2.21 160.02 |
|
368. D(C 40,C 20,C 19,H 64) -85.33 -0.000137 2.51 -82.82 |
|
369. D(C 40,C 20,C 19,C 18) 34.86 -0.000067 2.13 36.99 |
|
370. D(C 21,C 20,C 19,H 65) -25.31 -0.000071 2.35 -22.96 |
|
371. D(C 21,C 20,C 19,H 64) 91.54 -0.000230 2.65 94.20 |
|
372. D(C 21,C 20,C 19,C 18) -148.26 -0.000160 2.27 -145.99 |
|
373. D(C 22,C 21,C 20,C 19) -176.00 -0.000467 0.46 -175.54 |
|
374. D(H 66,C 21,C 20,C 40) -179.51 -0.000360 0.38 -179.13 |
|
375. D(H 66,C 21,C 20,C 19) 3.61 -0.000304 0.26 3.87 |
|
376. D(C 22,C 21,C 20,C 40) 0.88 -0.000523 0.58 1.46 |
|
377. D(C 42,C 22,C 21,H 66) -172.84 0.000365 0.25 -172.59 |
|
378. D(C 42,C 22,C 21,C 20) 6.78 0.000524 0.05 6.83 |
|
379. D(C 23,C 22,C 21,H 66) 8.47 0.000642 -0.05 8.42 |
|
380. D(C 23,C 22,C 21,C 20) -171.91 0.000801 -0.25 -172.16 |
|
381. D(H 67,C 23,C 22,C 42) -179.00 -0.000209 0.46 -178.55 |
|
382. D(H 67,C 23,C 22,C 21) -0.33 -0.000478 0.77 0.44 |
|
383. D(C 24,C 23,C 22,C 42) -0.28 -0.000693 0.41 0.13 |
|
384. D(C 24,C 23,C 22,C 21) 178.39 -0.000962 0.72 179.12 |
|
385. D(C 29,C 24,C 23,H 67) -174.13 0.000298 -0.21 -174.34 |
|
386. D(C 29,C 24,C 23,C 22) 7.14 0.000784 -0.17 6.97 |
|
387. D(C 25,C 24,C 23,H 67) 6.97 0.000943 -0.58 6.39 |
|
388. D(C 25,C 24,C 23,C 22) -171.76 0.001429 -0.54 -172.30 |
|
389. D(H 68,C 25,C 24,C 29) 178.20 -0.000463 0.37 178.56 |
|
390. D(H 68,C 25,C 24,C 23) -2.91 -0.001118 0.74 -2.16 |
|
391. D(C 26,C 25,C 24,C 29) -2.13 -0.000969 0.52 -1.61 |
|
392. D(C 26,C 25,C 24,C 23) 176.77 -0.001624 0.89 177.66 |
|
393. D(H 69,C 26,C 25,H 68) 3.47 0.000685 -0.20 3.28 |
|
394. D(H 69,C 26,C 25,C 24) -176.19 0.001205 -0.35 -176.54 |
|
395. D(C 27,C 26,C 25,H 68) -175.35 0.000395 -0.12 -175.47 |
|
396. D(C 27,C 26,C 25,C 24) 4.98 0.000915 -0.27 4.71 |
|
397. D(C 28,C 27,C 26,H 69) 179.30 -0.000129 -0.19 179.10 |
|
398. D(C 28,C 27,C 26,C 25) -1.85 0.000166 -0.27 -2.12 |
|
399. D(C 0,C 27,C 26,H 69) -5.32 0.000260 -0.23 -5.55 |
|
400. D(C 0,C 27,C 26,C 25) 173.53 0.000555 -0.30 173.23 |
|
401. D(C 28,C 27,C 0,H 43) 166.00 0.000290 0.32 166.31 |
|
402. D(C 28,C 27,C 0,C 1) -12.93 -0.000594 0.42 -12.51 |
|
403. D(C 26,C 27,C 0,H 43) -9.36 -0.000130 0.35 -9.00 |
|
404. D(C 26,C 27,C 0,C 1) 171.72 -0.001014 0.46 172.17 |
|
405. D(C 33,C 28,C 27,C 26) 172.44 0.000339 -0.10 172.35 |
|
406. D(C 33,C 28,C 27,C 0) -2.95 -0.000006 -0.04 -2.99 |
|
407. D(C 29,C 28,C 27,C 26) -4.17 -0.001084 0.54 -3.63 |
|
408. D(C 29,C 28,C 27,C 0) -179.57 -0.001428 0.60 -178.97 |
|
409. D(C 30,C 29,C 28,C 33) 14.82 0.000503 -0.08 14.74 |
|
410. D(C 30,C 29,C 28,C 27) -168.48 0.002105 -0.69 -169.18 |
|
411. D(C 24,C 29,C 28,C 33) -169.82 -0.000609 0.33 -169.49 |
|
412. D(C 24,C 29,C 28,C 27) 6.88 0.000994 -0.28 6.60 |
|
413. D(C 30,C 29,C 24,C 25) 171.67 -0.001013 0.17 171.85 |
|
414. D(C 30,C 29,C 24,C 23) -7.26 -0.000414 -0.21 -7.48 |
|
415. D(C 28,C 29,C 24,C 25) -3.70 0.000161 -0.24 -3.93 |
|
416. D(C 28,C 29,C 24,C 23) 177.36 0.000760 -0.62 176.74 |
|
417. D(C 42,C 30,C 29,C 28) 175.70 -0.001389 0.76 176.46 |
|
418. D(C 42,C 30,C 29,C 24) 0.44 -0.000193 0.34 0.78 |
|
419. D(C 31,C 30,C 29,C 28) 4.67 -0.001017 0.44 5.11 |
|
420. D(C 31,C 30,C 29,C 24) -170.59 0.000179 0.02 -170.58 |
|
421. D(C 34,C 31,C 30,C 42) -4.55 -0.000617 -0.38 -4.92 |
|
422. D(C 34,C 31,C 30,C 29) 166.39 -0.000819 -0.04 166.35 |
|
423. D(C 32,C 31,C 30,C 42) -179.95 -0.000547 -0.73 -180.68 |
|
424. D(C 32,C 31,C 30,C 29) -9.01 -0.000749 -0.40 -9.41 |
|
425. D(C 33,C 32,C 31,C 34) 178.09 0.001621 -0.36 177.74 |
|
426. D(C 33,C 32,C 31,C 30) -6.71 0.001283 0.00 -6.71 |
|
427. D(C 5,C 32,C 31,C 34) -12.37 0.000132 0.77 -11.60 |
|
428. D(C 5,C 32,C 31,C 30) 162.82 -0.000206 1.13 163.95 |
|
429. D(C 33,C 32,C 5,C 6) -163.04 0.004518 -0.64 -163.68 |
|
430. D(C 33,C 32,C 5,C 4) 2.47 0.000270 -1.63 0.85 |
|
431. D(C 31,C 32,C 5,C 6) 28.20 0.007553 -1.84 26.35 |
|
432. D(C 31,C 32,C 5,C 4) -166.29 0.003305 -2.82 -169.12 |
|
433. D(H 70,C 33,C 32,C 5) 99.13 0.003705 -0.68 98.44 |
|
434. D(C 28,C 33,C 32,C 31) 25.19 0.000777 0.42 25.61 |
|
435. D(C 28,C 33,C 32,C 5) -143.07 0.005424 -0.93 -144.00 |
|
436. D(C 2,C 33,C 32,C 5) -22.11 0.002695 -0.26 -22.37 |
|
437. D(H 70,C 33,C 28,C 29) 89.01 -0.000192 -0.64 88.37 |
|
438. D(H 70,C 33,C 28,C 27) -87.72 -0.001702 -0.02 -87.73 |
|
439. D(C 32,C 33,C 28,C 29) -29.20 -0.001127 -0.42 -29.62 |
|
440. D(C 32,C 33,C 28,C 27) 154.08 -0.002636 0.20 154.28 |
|
441. D(C 2,C 33,C 28,C 29) -149.54 0.003368 -1.07 -150.61 |
|
442. D(C 2,C 33,C 28,C 27) 33.74 0.001859 -0.45 33.29 |
|
443. D(H 70,C 33,C 2,H 45) -176.24 0.000545 0.75 -175.49 |
|
444. D(H 70,C 33,C 2,C 3) -62.22 -0.001653 0.97 -61.25 |
|
445. D(H 70,C 33,C 2,C 1) 67.87 0.000119 0.54 68.41 |
|
446. D(C 32,C 33,C 2,H 45) -58.67 -0.001845 0.52 -58.15 |
|
447. D(C 32,C 33,C 2,C 3) 55.35 -0.004044 0.74 56.09 |
|
448. D(C 2,C 33,C 32,C 31) 146.16 -0.001951 1.08 147.24 |
|
449. D(C 32,C 33,C 2,C 1) -174.56 -0.002272 0.31 -174.25 |
|
450. D(C 28,C 33,C 2,H 45) 66.34 -0.000847 1.00 67.34 |
|
451. D(C 28,C 33,C 2,C 3) -179.64 -0.003045 1.21 -178.43 |
|
452. D(H 70,C 33,C 32,C 31) -92.61 -0.000941 0.66 -91.95 |
|
453. D(C 28,C 33,C 2,C 1) -49.56 -0.001273 0.79 -48.77 |
|
454. D(C 36,C 34,C 31,C 32) -177.32 0.000683 0.27 -177.04 |
|
455. D(C 36,C 34,C 31,C 30) 7.35 0.000946 -0.09 7.26 |
|
456. D(C 35,C 34,C 31,C 32) 2.11 0.001165 0.19 2.31 |
|
457. D(C 35,C 34,C 31,C 30) -173.22 0.001428 -0.17 -173.39 |
|
458. D(C 10,C 35,C 34,C 31) -179.99 0.001116 -1.05 -181.04 |
|
459. D(C 6,C 35,C 34,C 36) 174.20 0.000789 -0.23 173.97 |
|
460. D(C 6,C 35,C 34,C 31) -5.24 0.000309 -0.14 -5.38 |
|
461. D(C 34,C 35,C 10,C 11) 9.56 -0.000114 0.82 10.37 |
|
462. D(C 34,C 35,C 10,C 9) -168.62 0.001069 0.49 -168.13 |
|
463. D(C 6,C 35,C 10,C 11) -164.76 0.001545 -0.23 -164.99 |
|
464. D(C 6,C 35,C 10,C 9) 17.06 0.002727 -0.56 16.50 |
|
465. D(C 34,C 35,C 6,C 7) -171.71 0.001018 -1.71 -173.42 |
|
466. D(C 34,C 35,C 6,C 5) 20.64 0.004074 -1.04 19.59 |
|
467. D(C 10,C 35,C 6,C 7) 2.85 0.000060 -0.80 2.06 |
|
468. D(C 10,C 35,C 34,C 36) -0.55 0.001595 -1.14 -1.69 |
|
469. D(C 10,C 35,C 6,C 5) -164.80 0.003116 -0.13 -164.93 |
|
470. D(C 41,C 36,C 34,C 35) 174.72 -0.001649 0.77 175.49 |
|
471. D(C 41,C 36,C 34,C 31) -5.84 -0.001150 0.69 -5.15 |
|
472. D(C 37,C 36,C 34,C 35) -3.67 -0.000460 0.26 -3.40 |
|
473. D(C 37,C 36,C 34,C 31) 175.77 0.000039 0.19 175.96 |
|
474. D(C 38,C 37,C 36,C 34) 177.05 -0.001183 0.59 177.64 |
|
475. D(C 11,C 37,C 36,C 41) -179.20 -0.000558 0.49 -178.71 |
|
476. D(C 11,C 37,C 36,C 34) -0.81 -0.001721 0.99 0.18 |
|
477. D(C 38,C 37,C 11,C 12) -0.86 -0.000871 0.35 -0.51 |
|
478. D(C 38,C 37,C 11,C 10) -168.11 0.002344 -1.03 -169.14 |
|
479. D(C 36,C 37,C 11,C 12) 177.00 -0.000273 -0.04 176.96 |
|
480. D(C 38,C 37,C 36,C 41) -1.35 -0.000019 0.09 -1.26 |
|
481. D(C 36,C 37,C 11,C 10) 9.75 0.002942 -1.42 8.33 |
|
482. D(C 39,C 38,C 37,C 36) -2.12 -0.000020 0.15 -1.97 |
|
483. D(C 39,C 38,C 37,C 11) 175.74 0.000570 -0.24 175.49 |
|
484. D(C 14,C 38,C 37,C 36) 177.80 -0.000366 0.40 178.21 |
|
485. D(C 14,C 38,C 37,C 11) -4.34 0.000225 0.01 -4.33 |
|
486. D(C 39,C 38,C 14,C 15) -0.56 0.000088 0.06 -0.50 |
|
487. D(C 39,C 38,C 14,C 13) 179.24 0.000440 0.24 179.48 |
|
488. D(C 37,C 38,C 14,C 15) 179.52 0.000431 -0.20 179.32 |
|
489. D(C 37,C 38,C 14,C 13) -0.69 0.000784 -0.01 -0.70 |
|
490. D(C 40,C 39,C 38,C 14) -174.98 0.000240 -0.31 -175.29 |
|
491. D(C 17,C 39,C 38,C 37) -175.28 -0.000384 0.33 -174.95 |
|
492. D(C 17,C 39,C 38,C 14) 4.80 -0.000047 0.08 4.88 |
|
493. D(C 40,C 39,C 17,C 18) -8.22 -0.000281 0.15 -8.07 |
|
494. D(C 40,C 39,C 17,C 16) 174.50 -0.000293 0.21 174.71 |
|
495. D(C 38,C 39,C 17,C 18) 172.00 0.000012 -0.25 171.75 |
|
496. D(C 40,C 39,C 38,C 37) 4.94 -0.000096 -0.07 4.87 |
|
497. D(C 38,C 39,C 17,C 16) -5.28 0.000000 -0.19 -5.46 |
|
498. D(C 41,C 40,C 20,C 21) -7.23 -0.000051 -0.70 -7.93 |
|
499. D(C 41,C 40,C 20,C 19) 169.68 -0.000135 -0.55 169.13 |
|
500. D(C 39,C 40,C 20,C 21) 175.30 0.000081 -0.97 174.34 |
|
501. D(C 39,C 40,C 20,C 19) -7.79 -0.000003 -0.82 -8.61 |
|
502. D(C 41,C 40,C 39,C 38) -4.37 0.000118 -0.27 -4.64 |
|
503. D(C 41,C 40,C 39,C 17) 175.85 0.000409 -0.66 175.19 |
|
504. D(C 20,C 40,C 39,C 38) 173.09 -0.000016 0.01 173.10 |
|
505. D(C 20,C 40,C 39,C 17) -6.69 0.000275 -0.39 -7.08 |
|
506. D(C 42,C 41,C 40,C 39) -176.78 0.000390 0.42 -176.36 |
|
507. D(C 42,C 41,C 40,C 20) 5.76 0.000593 0.15 5.91 |
|
508. D(C 36,C 41,C 40,C 39) 0.90 -0.000143 0.51 1.42 |
|
509. D(C 36,C 41,C 40,C 20) -176.55 0.000060 0.24 -176.31 |
|
510. D(C 42,C 41,C 36,C 37) 179.68 -0.000432 -0.34 179.34 |
|
511. D(C 42,C 41,C 36,C 34) 1.29 0.000778 -0.85 0.44 |
|
512. D(C 40,C 41,C 36,C 37) 1.96 0.000090 -0.43 1.54 |
|
513. D(C 40,C 41,C 36,C 34) -176.43 0.001299 -0.93 -177.36 |
|
514. D(C 30,C 42,C 41,C 36) 1.49 -0.000336 0.39 1.88 |
|
515. D(C 22,C 42,C 41,C 40) 1.89 -0.000537 0.48 2.36 |
|
516. D(C 22,C 42,C 41,C 36) -175.83 0.000014 0.39 -175.44 |
|
517. D(C 41,C 42,C 30,C 31) 0.22 0.000434 0.22 0.43 |
|
518. D(C 41,C 42,C 30,C 29) -170.77 0.000866 -0.10 -170.87 |
|
519. D(C 22,C 42,C 30,C 31) 177.50 0.000064 0.22 177.72 |
|
520. D(C 22,C 42,C 30,C 29) 6.52 0.000496 -0.09 6.42 |
|
521. D(C 41,C 42,C 22,C 23) 170.66 -0.000219 -0.28 170.39 |
|
522. D(C 41,C 42,C 22,C 21) -8.04 0.000044 -0.59 -8.63 |
|
523. D(C 30,C 42,C 22,C 23) -6.70 0.000075 -0.28 -6.99 |
|
524. D(C 30,C 42,C 41,C 40) 179.21 -0.000887 0.48 179.69 |
|
525. D(C 30,C 42,C 22,C 21) 174.59 0.000338 -0.60 173.99 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 50 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.870415 -2.264932 4.591406 |
|
C 5.798687 -1.959823 3.292957 |
|
C 7.001407 -1.395812 2.599867 |
|
C 6.983100 -1.439432 1.081265 |
|
C 7.986263 -0.426580 0.526444 |
|
C 9.346185 -0.540409 1.224082 |
|
C 10.452900 -0.194762 0.544944 |
|
C 10.492522 0.299771 -0.888081 |
|
C 11.125380 1.691052 -0.852063 |
|
C 12.606177 1.504286 -0.557240 |
|
C 12.804568 0.686259 0.695417 |
|
C 14.032665 0.602720 1.295075 |
|
C 15.189093 1.271588 0.608804 |
|
C 16.548096 1.199331 1.306496 |
|
C 16.519641 0.753822 2.738903 |
|
C 17.682064 0.869647 3.468868 |
|
C 17.718031 0.542958 4.821249 |
|
C 16.600206 0.040325 5.444627 |
|
C 16.601856 -0.220700 6.922240 |
|
C 15.741187 -1.427920 7.267465 |
|
C 14.392404 -1.347503 6.615937 |
|
C 13.285258 -1.837390 7.230271 |
|
C 12.014877 -1.852750 6.586010 |
|
C 10.861360 -2.203848 7.271024 |
|
C 9.616061 -2.198876 6.635788 |
|
C 8.401439 -2.396363 7.340794 |
|
C 7.201398 -2.338711 6.697427 |
|
C 7.144486 -2.178635 5.291853 |
|
C 8.312696 -2.037072 4.580372 |
|
C 9.567017 -1.972318 5.232350 |
|
C 10.729800 -1.602644 4.524173 |
|
C 10.624724 -1.173043 3.126668 |
|
C 9.431339 -1.309373 2.434900 |
|
C 8.298528 -2.037188 3.080960 |
|
C 11.767041 -0.528255 2.544732 |
|
C 11.683583 0.029841 1.258320 |
|
C 13.003053 -0.451943 3.244932 |
|
C 14.129427 0.107842 2.623508 |
|
C 15.362815 0.231644 3.344157 |
|
C 15.425217 -0.175108 4.697009 |
|
C 14.287451 -0.801210 5.297638 |
|
C 13.096597 -0.922058 4.587817 |
|
C 11.936706 -1.476545 5.211758 |
|
H 5.009865 -2.598404 5.152029 |
|
H 4.885764 -2.069005 2.726361 |
|
H 7.104423 -0.339174 2.905659 |
|
H 5.970782 -1.239598 0.720440 |
|
H 7.279731 -2.426647 0.719735 |
|
H 7.597486 0.587629 0.513213 |
|
H 8.155643 -0.742375 -0.505543 |
|
H 9.505245 0.349740 -1.342153 |
|
H 11.108254 -0.360694 -1.500312 |
|
H 10.996400 2.238636 -1.789313 |
|
H 10.645297 2.267597 -0.059441 |
|
H 13.072712 0.966751 -1.394950 |
|
H 13.104489 2.473996 -0.492155 |
|
H 14.919804 2.323399 0.467619 |
|
H 15.279212 0.841101 -0.393986 |
|
H 17.214923 0.523420 0.761292 |
|
H 17.017177 2.187020 1.269548 |
|
H 18.571825 1.254637 2.989473 |
|
H 18.630600 0.687386 5.382190 |
|
H 16.214274 0.665545 7.437658 |
|
H 17.626086 -0.379014 7.267856 |
|
H 16.239440 -2.336190 6.907796 |
|
H 15.628582 -1.520921 8.349443 |
|
H 13.348811 -2.240213 8.232104 |
|
H 10.922331 -2.465495 8.318417 |
|
H 8.451898 -2.591060 8.402427 |
|
H 6.273331 -2.433918 7.242511 |
|
H 8.380588 -3.093537 2.774360 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.093477 -4.280100 8.676500 |
|
1 C 6.0000 0 12.011 10.957931 -3.703529 6.222786 |
|
2 C 6.0000 0 12.011 13.230742 -2.637703 4.913036 |
|
3 C 6.0000 0 12.011 13.196146 -2.720132 2.043294 |
|
4 C 6.0000 0 12.011 15.091851 -0.806120 0.994835 |
|
5 C 6.0000 0 12.011 17.661729 -1.021225 2.313180 |
|
6 C 6.0000 0 12.011 19.753119 -0.368048 1.029795 |
|
7 C 6.0000 0 12.011 19.827993 0.566484 -1.678231 |
|
8 C 6.0000 0 12.011 21.023921 3.195625 -1.610166 |
|
9 C 6.0000 0 12.011 23.822223 2.842688 -1.053032 |
|
10 C 6.0000 0 12.011 24.197127 1.296841 1.314148 |
|
11 C 6.0000 0 12.011 26.517893 1.138976 2.447337 |
|
12 C 6.0000 0 12.011 28.703226 2.402953 1.150472 |
|
13 C 6.0000 0 12.011 31.271369 2.266407 2.468919 |
|
14 C 6.0000 0 12.011 31.217597 1.424518 5.175776 |
|
15 C 6.0000 0 12.011 33.414258 1.643394 6.555211 |
|
16 C 6.0000 0 12.011 33.482227 1.026042 9.110841 |
|
17 C 6.0000 0 12.011 31.369843 0.076204 10.288854 |
|
18 C 6.0000 0 12.011 31.372961 -0.417063 13.081138 |
|
19 C 6.0000 0 12.011 29.746533 -2.698377 13.733519 |
|
20 C 6.0000 0 12.011 27.197702 -2.546411 12.502308 |
|
21 C 6.0000 0 12.011 25.105499 -3.472165 13.663232 |
|
22 C 6.0000 0 12.011 22.704827 -3.501190 12.445755 |
|
23 C 6.0000 0 12.011 20.524995 -4.164669 13.740245 |
|
24 C 6.0000 0 12.011 18.171723 -4.155274 12.539822 |
|
25 C 6.0000 0 12.011 15.876419 -4.528470 13.872091 |
|
26 C 6.0000 0 12.011 13.608670 -4.419523 12.656303 |
|
27 C 6.0000 0 12.011 13.501121 -4.117024 10.000153 |
|
28 C 6.0000 0 12.011 15.708719 -3.849508 8.655649 |
|
29 C 6.0000 0 12.011 18.079042 -3.727140 9.887708 |
|
30 C 6.0000 0 12.011 20.276383 -3.028558 8.549448 |
|
31 C 6.0000 0 12.011 20.077818 -2.216731 5.908546 |
|
32 C 6.0000 0 12.011 17.822647 -2.474357 4.601293 |
|
33 C 6.0000 0 12.011 15.681946 -3.849728 5.822170 |
|
34 C 6.0000 0 12.011 22.236484 -0.998257 4.808846 |
|
35 C 6.0000 0 12.011 22.078772 0.056391 2.377881 |
|
36 C 6.0000 0 12.011 24.572209 -0.854049 6.132032 |
|
37 C 6.0000 0 12.011 26.700747 0.203793 4.957712 |
|
38 C 6.0000 0 12.011 29.031513 0.437744 6.319540 |
|
39 C 6.0000 0 12.011 29.149435 -0.330907 8.876061 |
|
40 C 6.0000 0 12.011 26.999370 -1.514068 10.011085 |
|
41 C 6.0000 0 12.011 24.748981 -1.742436 8.669718 |
|
42 C 6.0000 0 12.011 22.557105 -2.790266 9.848796 |
|
43 H 1.0000 0 1.008 9.467273 -4.910272 9.735924 |
|
44 H 1.0000 0 1.008 9.232755 -3.909852 5.152075 |
|
45 H 1.0000 0 1.008 13.425414 -0.640947 5.490899 |
|
46 H 1.0000 0 1.008 11.283143 -2.342501 1.361435 |
|
47 H 1.0000 0 1.008 13.756697 -4.585699 1.360102 |
|
48 H 1.0000 0 1.008 14.357168 1.110458 0.969832 |
|
49 H 1.0000 0 1.008 15.411932 -1.402886 -0.955337 |
|
50 H 1.0000 0 1.008 17.962309 0.660913 -2.536301 |
|
51 H 1.0000 0 1.008 20.991558 -0.681614 -2.835178 |
|
52 H 1.0000 0 1.008 20.780185 4.230409 -3.381312 |
|
53 H 1.0000 0 1.008 20.116696 4.285136 -0.112327 |
|
54 H 1.0000 0 1.008 24.703846 1.826895 -2.636073 |
|
55 H 1.0000 0 1.008 24.763895 4.675175 -0.930039 |
|
56 H 1.0000 0 1.008 28.194344 4.390588 0.883672 |
|
57 H 1.0000 0 1.008 28.873526 1.589450 -0.744526 |
|
58 H 1.0000 0 1.008 32.531489 0.989120 1.438632 |
|
59 H 1.0000 0 1.008 32.157805 4.132869 2.399098 |
|
60 H 1.0000 0 1.008 35.095663 2.370920 5.649286 |
|
61 H 1.0000 0 1.008 35.206731 1.298971 10.170865 |
|
62 H 1.0000 0 1.008 30.640537 1.257697 14.055136 |
|
63 H 1.0000 0 1.008 33.308475 -0.716233 13.734258 |
|
64 H 1.0000 0 1.008 30.688094 -4.414760 13.053843 |
|
65 H 1.0000 0 1.008 29.533740 -2.874124 15.778160 |
|
66 H 1.0000 0 1.008 25.225596 -4.233389 15.556421 |
|
67 H 1.0000 0 1.008 20.640214 -4.659111 15.719531 |
|
68 H 1.0000 0 1.008 15.971772 -4.896393 15.878287 |
|
69 H 1.0000 0 1.008 11.854878 -4.599438 13.686362 |
|
70 H 1.0000 0 1.008 15.837016 -5.845939 5.242780 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:51.976 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.79366201017929 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.4739728 -0.108474E+03 0.100E-01 1.55 0.0 T |
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2 -108.4739745 -0.165126E-05 0.588E-02 1.55 1.0 T |
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3 -108.4739531 0.214063E-04 0.151E-02 1.55 1.0 T |
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4 -108.4739766 -0.235049E-04 0.190E-03 1.55 6.2 T |
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5 -108.4739767 -0.134389E-06 0.932E-04 1.55 12.7 T |
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6 -108.4739767 -0.925520E-08 0.555E-04 1.55 21.4 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6497849 -17.6815 |
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... ... ... ... |
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94 2.0000 -0.3851061 -10.4793 |
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95 2.0000 -0.3817761 -10.3887 |
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96 2.0000 -0.3788592 -10.3093 |
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97 2.0000 -0.3695470 -10.0559 |
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98 2.0000 -0.3650314 -9.9330 |
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99 2.0000 -0.3615723 -9.8389 |
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100 2.0000 -0.3357766 -9.1369 (HOMO) |
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101 -0.2786609 -7.5827 (LUMO) |
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102 -0.2454675 -6.6795 |
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103 -0.2402011 -6.5362 |
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104 -0.2302281 -6.2648 |
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105 -0.2194462 -5.9714 |
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... ... ... |
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200 0.7603665 20.6906 |
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------------------------------------------------------------- |
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HL-Gap 0.0571157 Eh 1.5542 eV |
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Fermi-level -0.3072188 Eh -8.3598 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.155 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.399%) |
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Dispersion ... 0 min, 0.002 sec ( 1.110%) |
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classical contributions ... 0 min, 0.000 sec ( 0.226%) |
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integral evaluation ... 0 min, 0.023 sec ( 14.634%) |
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iterations ... 0 min, 0.050 sec ( 32.182%) |
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molecular gradient ... 0 min, 0.079 sec ( 50.886%) |
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printout ... 0 min, 0.001 sec ( 0.553%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.549387092092 Eh :: |
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:: gradient norm 0.108066528790 Eh/a0 :: |
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:: HOMO-LUMO gap 1.554198192054 eV :: |
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::.................................................:: |
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:: SCC energy -108.473976709369 Eh :: |
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:: -> isotropic ES 0.005645338114 Eh :: |
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:: -> anisotropic ES 0.012174030159 Eh :: |
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:: -> anisotropic XC 0.047309263032 Eh :: |
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:: -> dispersion -0.113259287220 Eh :: |
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:: repulsion energy 1.924776737505 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.549387092092 Eh | |
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| GRADIENT NORM 0.108066528790 Eh/α | |
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| HOMO-LUMO GAP 1.554198192054 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:52.160 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.184 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.183 sec |
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* ratio c/w: 0.992 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.156 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.154 sec |
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* ratio c/w: 0.990 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.549387092090 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.549387092 Eh |
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Current gradient norm .... 0.108066529 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Resetting Hessian after 50 BFGS Update Steps.... |
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Build internal Hessian .... (Almloef) done |
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Updating Hessian with the last 5 steps .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.861778650 |
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Lowest eigenvalues of augmented Hessian: |
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-0.020281587 0.006656656 0.012870899 0.014265854 0.015376729 |
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Length of the computed step .... 0.588648250 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.020282 |
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iter: 1 x= -0.035572 g= 16.776117 f(x)= 0.256507 |
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iter: 2 x= -0.051770 g= 6.166813 f(x)= 0.099892 |
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iter: 3 x= -0.062318 g= 2.920755 f(x)= 0.030808 |
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iter: 4 x= -0.065065 g= 1.976390 f(x)= 0.005429 |
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iter: 5 x= -0.065201 g= 1.801406 f(x)= 0.000245 |
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iter: 6 x= -0.065201 g= 1.793293 f(x)= 0.000001 |
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iter: 7 x= -0.065201 g= 1.793275 f(x)= 0.000000 |
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iter: 8 x= -0.065201 g= 1.793275 f(x)= 0.000000 |
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The output lambda is .... -0.065201 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0354868135 RMS(Int)= 0.3868735767 |
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Iter 1: RMS(Cart)= 0.0008550029 RMS(Int)= 0.0002786724 |
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Iter 2: RMS(Cart)= 0.0000306242 RMS(Int)= 0.0000124582 |
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Iter 3: RMS(Cart)= 0.0000015931 RMS(Int)= 0.0000005845 |
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Iter 4: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000266 |
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done |
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Storing new coordinates .... done |
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|
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0041395287 0.0000050000 NO |
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RMS gradient 0.0025628003 0.0001000000 NO |
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MAX gradient 0.0317905971 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0926356062 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0241 Max(Angles) 2.22 |
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Max(Dihed) 5.31 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3357 0.004385 -0.0028 1.3330 |
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2. B(C 2,C 1) 1.4983 0.002452 -0.0022 1.4962 |
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3. B(C 3,C 2) 1.5193 0.001545 -0.0006 1.5188 |
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4. B(C 4,C 3) 1.5297 0.005164 -0.0041 1.5256 |
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5. B(C 5,C 4) 1.5327 0.002353 -0.0039 1.5287 |
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6. B(C 6,C 5) 1.3437 -0.031791 0.0241 1.3677 |
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7. B(C 7,C 6) 1.5165 0.004824 -0.0075 1.5090 |
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8. B(C 8,C 7) 1.5289 0.004002 -0.0054 1.5235 |
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9. B(C 9,C 8) 1.5214 0.001251 -0.0013 1.5201 |
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10. B(C 10,C 9) 1.5092 0.001795 -0.0013 1.5079 |
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11. B(C 11,C 10) 1.3692 -0.007327 0.0058 1.3750 |
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12. B(C 12,C 11) 1.5019 -0.001409 0.0015 1.5033 |
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13. B(C 13,C 12) 1.5293 -0.000214 0.0005 1.5298 |
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14. B(C 14,C 13) 1.5004 0.000396 -0.0002 1.5001 |
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15. B(C 15,C 14) 1.3775 -0.000139 0.0000 1.3775 |
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16. B(C 16,C 15) 1.3917 0.000861 -0.0004 1.3913 |
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17. B(C 17,C 16) 1.3751 0.000850 -0.0007 1.3743 |
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18. B(C 18,C 17) 1.5005 -0.000056 0.0002 1.5007 |
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19. B(C 19,C 18) 1.5223 -0.000132 0.0006 1.5229 |
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20. B(C 20,C 19) 1.5001 0.000577 -0.0005 1.4995 |
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21. B(C 21,C 20) 1.3576 0.000966 -0.0006 1.3571 |
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22. B(C 22,C 21) 1.4245 0.002897 -0.0022 1.4223 |
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23. B(C 23,C 22) 1.3868 0.001499 -0.0009 1.3858 |
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24. B(C 24,C 23) 1.3980 0.002299 -0.0014 1.3965 |
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25. B(C 25,C 24) 1.4182 0.002438 -0.0022 1.4160 |
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26. B(C 26,C 25) 1.3628 0.002564 -0.0016 1.3612 |
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27. B(C 27,C 26) 1.4158 0.001169 -0.0009 1.4149 |
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28. B(C 27,C 0) 1.4565 0.000773 -0.0009 1.4555 |
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29. B(C 28,C 27) 1.3751 -0.004295 0.0033 1.3784 |
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30. B(C 29,C 28) 1.4151 0.005423 -0.0048 1.4103 |
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31. B(C 29,C 24) 1.4225 -0.000823 0.0006 1.4230 |
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32. B(C 30,C 29) 1.4108 -0.002905 0.0023 1.4131 |
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33. B(C 31,C 30) 1.4658 0.010166 -0.0112 1.4546 |
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34. B(C 32,C 31) 1.3861 -0.008600 0.0055 1.3916 |
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35. B(C 32,C 5) 1.4369 0.011424 -0.0114 1.4255 |
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36. B(C 33,C 32) 1.4934 -0.007286 0.0064 1.4998 |
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37. B(C 33,C 28) 1.4995 -0.000839 0.0009 1.5004 |
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38. B(C 33,C 2) 1.5249 -0.000973 0.0016 1.5265 |
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39. B(C 34,C 31) 1.4350 0.007839 -0.0100 1.4250 |
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40. B(C 35,C 34) 1.4047 -0.005069 0.0040 1.4088 |
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41. B(C 35,C 10) 1.4158 -0.004013 0.0043 1.4200 |
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42. B(C 35,C 6) 1.4401 0.007617 -0.0060 1.4341 |
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43. B(C 36,C 34) 1.4226 0.001004 -0.0015 1.4211 |
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44. B(C 37,C 36) 1.4029 -0.001992 0.0009 1.4039 |
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45. B(C 37,C 11) 1.4209 0.001713 -0.0016 1.4194 |
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46. B(C 38,C 37) 1.4338 -0.001457 0.0011 1.4349 |
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47. B(C 38,C 14) 1.4061 0.000890 -0.0008 1.4054 |
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48. B(C 39,C 38) 1.4141 -0.000659 0.0006 1.4147 |
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49. B(C 39,C 17) 1.4092 0.000533 -0.0003 1.4089 |
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50. B(C 40,C 39) 1.4308 0.000975 -0.0011 1.4297 |
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51. B(C 40,C 20) 1.4309 0.002054 -0.0015 1.4293 |
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52. B(C 41,C 40) 1.3916 -0.002489 0.0019 1.3936 |
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53. B(C 41,C 36) 1.4259 0.000001 0.0001 1.4260 |
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54. B(C 42,C 41) 1.4290 0.004292 -0.0041 1.4249 |
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55. B(C 42,C 30) 1.3947 -0.001921 0.0013 1.3960 |
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56. B(C 42,C 22) 1.4270 0.000105 -0.0003 1.4267 |
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57. B(H 43,C 0) 1.0798 0.000103 -0.0001 1.0798 |
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58. B(H 44,C 1) 1.0800 0.000127 -0.0001 1.0799 |
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59. B(H 45,C 2) 1.1048 0.000459 -0.0008 1.1040 |
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60. B(H 46,C 3) 1.0931 0.000205 -0.0002 1.0929 |
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61. B(H 47,C 3) 1.0924 0.000039 -0.0001 1.0923 |
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62. B(H 48,C 4) 1.0863 -0.001082 0.0018 1.0880 |
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63. B(H 49,C 4) 1.0924 -0.000934 0.0019 1.0943 |
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64. B(H 50,C 7) 1.0878 0.000319 -0.0000 1.0878 |
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65. B(H 51,C 7) 1.0909 -0.000621 0.0009 1.0919 |
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66. B(H 52,C 8) 1.0931 0.000799 -0.0010 1.0921 |
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67. B(H 53,C 8) 1.0914 -0.000381 0.0006 1.0920 |
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68. B(H 54,C 9) 1.0993 0.000955 -0.0015 1.0978 |
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69. B(H 55,C 9) 1.0922 0.000335 -0.0003 1.0918 |
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70. B(H 56,C 12) 1.0949 0.000011 0.0001 1.0949 |
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71. B(H 57,C 12) 1.0950 0.000497 -0.0007 1.0943 |
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72. B(H 58,C 13) 1.0949 -0.000106 0.0001 1.0950 |
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73. B(H 59,C 13) 1.0940 0.000231 -0.0003 1.0938 |
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74. B(H 60,C 15) 1.0815 0.000253 -0.0003 1.0812 |
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75. B(H 61,C 16) 1.0809 0.000114 -0.0001 1.0807 |
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76. B(H 62,C 18) 1.0960 0.000097 -0.0001 1.0959 |
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77. B(H 63,C 18) 1.0925 0.000090 -0.0003 1.0922 |
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78. B(H 64,C 19) 1.0966 0.000145 -0.0002 1.0964 |
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79. B(H 65,C 19) 1.0918 -0.000070 -0.0000 1.0918 |
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80. B(H 66,C 21) 1.0817 0.000176 -0.0002 1.0814 |
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81. B(H 67,C 23) 1.0813 0.000082 -0.0001 1.0812 |
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82. B(H 68,C 25) 1.0805 -0.000097 0.0001 1.0807 |
|
83. B(H 69,C 26) 1.0805 0.000022 0.0000 1.0805 |
|
84. B(H 70,C 33) 1.1030 -0.000810 0.0012 1.1042 |
|
85. A(C 1,C 0,C 27) 120.06 -0.002597 0.43 120.50 |
|
86. A(C 27,C 0,H 43) 117.76 0.001069 -0.18 117.58 |
|
87. A(C 1,C 0,H 43) 122.17 0.001542 -0.26 121.91 |
|
88. A(C 0,C 1,C 2) 119.51 0.000142 0.19 119.70 |
|
89. A(C 0,C 1,H 44) 122.16 -0.000233 -0.06 122.10 |
|
90. A(C 2,C 1,H 44) 118.29 0.000072 -0.15 118.14 |
|
91. A(C 33,C 2,H 45) 103.63 -0.000135 0.61 104.24 |
|
92. A(C 3,C 2,C 33) 108.27 0.000419 -0.40 107.87 |
|
93. A(C 1,C 2,H 45) 107.87 0.000616 -0.14 107.73 |
|
94. A(C 1,C 2,C 33) 112.24 -0.000641 -0.17 112.07 |
|
95. A(C 1,C 2,C 3) 116.22 0.001347 -0.24 115.98 |
|
96. A(C 3,C 2,H 45) 107.77 -0.001844 0.49 108.27 |
|
97. A(C 2,C 3,C 4) 109.61 0.002926 -0.27 109.34 |
|
98. A(C 4,C 3,H 46) 111.50 -0.001306 -0.06 111.44 |
|
99. A(C 2,C 3,H 47) 110.70 0.000575 -0.55 110.15 |
|
100. A(C 4,C 3,H 47) 107.47 -0.000690 0.28 107.75 |
|
101. A(C 2,C 3,H 46) 109.62 -0.002019 0.61 110.24 |
|
102. A(H 46,C 3,H 47) 107.91 0.000510 -0.03 107.87 |
|
103. A(C 3,C 4,H 48) 112.82 0.001426 -0.96 111.86 |
|
104. A(C 3,C 4,H 49) 104.65 -0.001935 0.99 105.64 |
|
105. A(C 5,C 4,H 48) 113.11 0.004144 -1.61 111.49 |
|
106. A(C 3,C 4,C 5) 111.57 -0.002265 0.94 112.51 |
|
107. A(H 48,C 4,H 49) 108.29 0.000593 -0.23 108.06 |
|
108. A(C 5,C 4,H 49) 105.72 -0.002666 1.24 106.96 |
|
109. A(C 4,C 5,C 6) 118.79 -0.003320 0.23 119.02 |
|
110. A(C 4,C 5,C 32) 118.42 -0.008517 0.76 119.18 |
|
111. A(C 6,C 5,C 32) 120.98 0.010936 -0.72 120.26 |
|
112. A(C 7,C 6,C 35) 113.26 -0.004892 0.76 114.02 |
|
113. A(C 5,C 6,C 35) 119.58 0.001408 0.40 119.97 |
|
114. A(C 5,C 6,C 7) 125.66 0.002714 -0.85 124.82 |
|
115. A(C 6,C 7,H 51) 110.34 0.002836 -0.86 109.48 |
|
116. A(C 8,C 7,H 50) 110.10 -0.000738 0.37 110.47 |
|
117. A(C 6,C 7,H 50) 112.69 -0.000398 0.03 112.72 |
|
118. A(C 6,C 7,C 8) 106.58 -0.001655 0.65 107.23 |
|
119. A(H 50,C 7,H 51) 107.81 -0.000658 0.17 107.97 |
|
120. A(C 8,C 7,H 51) 109.30 0.000666 -0.36 108.94 |
|
121. A(C 7,C 8,C 9) 107.20 0.001019 0.01 107.21 |
|
122. A(C 9,C 8,H 52) 110.03 -0.001401 0.35 110.38 |
|
123. A(C 7,C 8,H 52) 112.76 0.000246 -0.30 112.45 |
|
124. A(C 9,C 8,H 53) 110.63 0.000964 -0.41 110.22 |
|
125. A(H 52,C 8,H 53) 107.83 -0.000207 0.14 107.97 |
|
126. A(C 7,C 8,H 53) 108.41 -0.000577 0.19 108.59 |
|
127. A(C 8,C 9,H 55) 110.28 0.000278 -0.26 110.02 |
|
128. A(C 10,C 9,H 55) 111.83 0.001113 -0.58 111.24 |
|
129. A(C 8,C 9,C 10) 110.81 -0.000157 0.15 110.96 |
|
130. A(C 10,C 9,H 54) 108.16 -0.000600 0.37 108.54 |
|
131. A(C 8,C 9,H 54) 108.99 -0.000323 0.22 109.21 |
|
132. A(H 54,C 9,H 55) 106.61 -0.000372 0.14 106.76 |
|
133. A(C 11,C 10,C 35) 120.51 0.000754 0.06 120.57 |
|
134. A(C 9,C 10,C 35) 118.51 -0.001526 0.27 118.78 |
|
135. A(C 9,C 10,C 11) 120.96 0.000751 -0.32 120.64 |
|
136. A(C 10,C 11,C 37) 119.46 -0.001448 0.28 119.74 |
|
137. A(C 12,C 11,C 37) 122.00 0.002057 -0.27 121.73 |
|
138. A(C 10,C 11,C 12) 117.60 -0.001052 0.33 117.93 |
|
139. A(H 56,C 12,H 57) 106.25 -0.000084 0.00 106.25 |
|
140. A(C 13,C 12,H 57) 109.03 0.000300 -0.06 108.97 |
|
141. A(C 11,C 12,C 13) 117.05 -0.000464 0.00 117.05 |
|
142. A(C 11,C 12,H 57) 107.86 0.000365 -0.13 107.74 |
|
143. A(C 13,C 12,H 56) 108.83 0.000412 -0.04 108.79 |
|
144. A(C 11,C 12,H 56) 107.30 -0.000515 0.23 107.53 |
|
145. A(C 12,C 13,C 14) 115.64 -0.000669 0.07 115.71 |
|
146. A(H 58,C 13,H 59) 106.22 -0.000192 0.03 106.25 |
|
147. A(C 12,C 13,H 59) 108.84 0.000152 0.02 108.86 |
|
148. A(C 14,C 13,H 59) 107.97 0.000267 -0.08 107.89 |
|
149. A(C 14,C 13,H 58) 107.68 0.000137 0.03 107.71 |
|
150. A(C 12,C 13,H 58) 110.07 0.000334 -0.08 109.99 |
|
151. A(C 13,C 14,C 15) 117.71 -0.000828 0.17 117.87 |
|
152. A(C 15,C 14,C 38) 119.83 0.000115 -0.03 119.80 |
|
153. A(C 13,C 14,C 38) 122.47 0.000713 -0.14 122.33 |
|
154. A(C 14,C 15,C 16) 121.13 -0.000182 0.03 121.17 |
|
155. A(C 16,C 15,H 60) 119.54 0.000248 -0.05 119.49 |
|
156. A(C 14,C 15,H 60) 119.29 -0.000070 0.02 119.31 |
|
157. A(C 15,C 16,H 61) 119.65 0.000057 -0.01 119.64 |
|
158. A(C 17,C 16,H 61) 119.99 0.000169 -0.01 119.98 |
|
159. A(C 15,C 16,C 17) 120.35 -0.000226 0.02 120.38 |
|
160. A(C 18,C 17,C 39) 119.79 0.000373 -0.15 119.63 |
|
161. A(C 16,C 17,C 39) 119.55 0.000175 -0.04 119.51 |
|
162. A(C 16,C 17,C 18) 120.61 -0.000547 0.19 120.80 |
|
163. A(C 19,C 18,H 62) 109.55 0.000326 -0.17 109.38 |
|
164. A(C 19,C 18,H 63) 110.08 -0.000061 0.14 110.23 |
|
165. A(H 62,C 18,H 63) 107.45 -0.000157 0.06 107.51 |
|
166. A(C 17,C 18,H 63) 109.74 -0.000020 0.10 109.84 |
|
167. A(C 17,C 18,H 62) 108.79 0.000263 -0.10 108.68 |
|
168. A(C 17,C 18,C 19) 111.14 -0.000340 -0.04 111.11 |
|
169. A(C 20,C 19,H 65) 110.01 0.000006 0.04 110.06 |
|
170. A(C 20,C 19,H 64) 108.09 -0.000218 0.06 108.15 |
|
171. A(C 18,C 19,C 20) 111.55 0.000345 -0.22 111.33 |
|
172. A(C 18,C 19,H 64) 109.00 0.000014 -0.02 108.98 |
|
173. A(H 64,C 19,H 65) 107.54 -0.000017 0.06 107.59 |
|
174. A(C 18,C 19,H 65) 110.52 -0.000145 0.08 110.60 |
|
175. A(C 19,C 20,C 21) 121.16 -0.000103 0.19 121.34 |
|
176. A(C 21,C 20,C 40) 119.66 -0.000571 0.09 119.75 |
|
177. A(C 19,C 20,C 40) 119.12 0.000670 -0.28 118.84 |
|
178. A(C 20,C 21,C 22) 121.77 -0.000150 -0.01 121.76 |
|
179. A(C 22,C 21,H 66) 117.86 0.000071 0.00 117.86 |
|
180. A(C 20,C 21,H 66) 120.37 0.000080 0.00 120.37 |
|
181. A(C 21,C 22,C 23) 121.41 0.000256 0.09 121.50 |
|
182. A(C 23,C 22,C 42) 119.80 -0.000609 0.02 119.82 |
|
183. A(C 21,C 22,C 42) 118.79 0.000349 -0.11 118.68 |
|
184. A(C 22,C 23,C 24) 121.04 -0.000187 0.03 121.07 |
|
185. A(C 24,C 23,H 67) 119.42 0.000147 -0.02 119.40 |
|
186. A(C 22,C 23,H 67) 119.53 0.000030 0.00 119.53 |
|
187. A(C 23,C 24,C 29) 118.66 -0.001221 0.14 118.80 |
|
188. A(C 23,C 24,C 25) 122.45 0.001604 -0.10 122.35 |
|
189. A(C 25,C 24,C 29) 118.89 -0.000389 -0.03 118.86 |
|
190. A(C 24,C 25,C 26) 120.90 -0.000097 0.01 120.91 |
|
191. A(C 26,C 25,H 68) 120.84 0.000195 -0.03 120.80 |
|
192. A(C 24,C 25,H 68) 118.26 -0.000099 0.02 118.29 |
|
193. A(C 25,C 26,C 27) 120.59 -0.000505 0.10 120.68 |
|
194. A(C 27,C 26,H 69) 118.44 -0.000333 0.04 118.48 |
|
195. A(C 25,C 26,H 69) 120.96 0.000842 -0.14 120.82 |
|
196. A(C 26,C 27,C 28) 119.42 0.000813 -0.10 119.32 |
|
197. A(C 0,C 27,C 28) 120.03 0.000313 -0.10 119.93 |
|
198. A(C 0,C 27,C 26) 120.39 -0.001101 0.19 120.58 |
|
199. A(C 29,C 28,C 33) 117.97 -0.003432 0.43 118.40 |
|
200. A(C 27,C 28,C 33) 120.62 0.003005 -0.41 120.21 |
|
201. A(C 27,C 28,C 29) 121.29 0.000510 -0.06 121.23 |
|
202. A(C 28,C 29,C 30) 120.75 -0.000405 -0.00 120.75 |
|
203. A(C 24,C 29,C 30) 120.57 0.000776 -0.11 120.46 |
|
204. A(C 24,C 29,C 28) 118.54 -0.000435 0.16 118.70 |
|
205. A(C 31,C 30,C 42) 120.37 -0.000254 0.02 120.38 |
|
206. A(C 29,C 30,C 42) 119.30 0.001450 -0.08 119.23 |
|
207. A(C 29,C 30,C 31) 119.76 -0.001237 0.12 119.87 |
|
208. A(C 32,C 31,C 34) 121.81 0.002928 -0.47 121.34 |
|
209. A(C 30,C 31,C 34) 117.47 -0.002544 0.42 117.89 |
|
210. A(C 30,C 31,C 32) 120.58 -0.000397 0.08 120.66 |
|
211. A(C 31,C 32,C 33) 119.02 0.001100 -0.00 119.02 |
|
212. A(C 5,C 32,C 33) 125.48 0.011276 -1.78 123.70 |
|
213. A(C 5,C 32,C 31) 114.77 -0.012761 2.22 116.99 |
|
214. A(C 28,C 33,C 32) 115.17 0.004063 -0.56 114.62 |
|
215. A(C 2,C 33,C 32) 107.68 -0.004365 1.04 108.72 |
|
216. A(C 2,C 33,C 28) 108.87 -0.001599 0.71 109.58 |
|
217. A(C 32,C 33,H 70) 106.86 -0.001195 0.13 106.99 |
|
218. A(C 28,C 33,H 70) 106.10 0.000130 -0.30 105.80 |
|
219. A(C 2,C 33,H 70) 112.23 0.003328 -1.12 111.11 |
|
220. A(C 35,C 34,C 36) 118.75 -0.001797 0.37 119.13 |
|
221. A(C 31,C 34,C 36) 121.07 -0.000237 -0.03 121.04 |
|
222. A(C 31,C 34,C 35) 120.17 0.002037 -0.34 119.83 |
|
223. A(C 10,C 35,C 34) 120.08 0.002853 -0.55 119.53 |
|
224. A(C 6,C 35,C 34) 116.26 -0.007643 1.23 117.49 |
|
225. A(C 6,C 35,C 10) 123.50 0.004731 -0.61 122.90 |
|
226. A(C 37,C 36,C 41) 119.74 -0.000138 0.05 119.79 |
|
227. A(C 34,C 36,C 41) 120.19 0.001460 -0.17 120.02 |
|
228. A(C 34,C 36,C 37) 120.06 -0.001339 0.13 120.19 |
|
229. A(C 36,C 37,C 38) 120.16 0.001289 -0.17 120.00 |
|
230. A(C 11,C 37,C 38) 119.89 -0.001966 0.28 120.18 |
|
231. A(C 11,C 37,C 36) 119.89 0.000697 -0.13 119.76 |
|
232. A(C 37,C 38,C 39) 119.60 -0.000720 0.09 119.69 |
|
233. A(C 14,C 38,C 39) 118.84 0.000291 -0.02 118.82 |
|
234. A(C 14,C 38,C 37) 121.56 0.000430 -0.07 121.49 |
|
235. A(C 38,C 39,C 40) 119.50 -0.000647 0.08 119.58 |
|
236. A(C 17,C 39,C 40) 120.48 0.000821 -0.12 120.36 |
|
237. A(C 17,C 39,C 38) 120.02 -0.000174 0.03 120.06 |
|
238. A(C 39,C 40,C 41) 120.29 0.000904 -0.14 120.14 |
|
239. A(C 20,C 40,C 41) 119.97 0.000879 -0.11 119.86 |
|
240. A(C 20,C 40,C 39) 119.70 -0.001788 0.26 119.96 |
|
241. A(C 40,C 41,C 42) 120.37 0.000488 -0.09 120.28 |
|
242. A(C 36,C 41,C 42) 119.07 0.000182 0.02 119.09 |
|
243. A(C 36,C 41,C 40) 120.52 -0.000686 0.08 120.61 |
|
244. A(C 30,C 42,C 41) 121.48 0.001308 -0.24 121.24 |
|
245. A(C 22,C 42,C 41) 118.58 -0.001030 0.21 118.78 |
|
246. A(C 22,C 42,C 30) 119.89 -0.000291 0.04 119.94 |
|
247. D(C 2,C 1,C 0,C 27) -6.25 -0.000231 0.17 -6.09 |
|
248. D(H 44,C 1,C 0,C 27) 176.22 0.000308 -0.07 176.15 |
|
249. D(H 44,C 1,C 0,H 43) -2.55 -0.000489 0.32 -2.22 |
|
250. D(C 2,C 1,C 0,H 43) 174.98 -0.001029 0.56 175.54 |
|
251. D(C 3,C 2,C 1,H 44) -19.01 0.002045 -1.59 -20.60 |
|
252. D(C 33,C 2,C 1,C 0) 37.99 0.001410 -0.88 37.11 |
|
253. D(C 33,C 2,C 1,H 44) -144.39 0.000883 -0.65 -145.04 |
|
254. D(H 45,C 2,C 1,H 44) 102.07 0.001024 -1.22 100.86 |
|
255. D(H 45,C 2,C 1,C 0) -75.55 0.001551 -1.45 -76.99 |
|
256. D(C 3,C 2,C 1,C 0) 163.37 0.002572 -1.82 161.55 |
|
257. D(H 46,C 3,C 2,C 33) 164.88 -0.002156 1.16 166.05 |
|
258. D(C 4,C 3,C 2,C 33) -72.42 -0.003192 1.31 -71.12 |
|
259. D(C 4,C 3,C 2,C 1) 160.20 -0.003747 2.11 162.31 |
|
260. D(H 47,C 3,C 2,C 33) 45.96 -0.001870 1.15 47.11 |
|
261. D(H 46,C 3,C 2,C 1) 37.51 -0.002711 1.96 39.47 |
|
262. D(H 47,C 3,C 2,H 45) 157.45 -0.002715 1.90 159.36 |
|
263. D(C 4,C 3,C 2,H 45) 39.07 -0.004036 2.07 41.14 |
|
264. D(H 47,C 3,C 2,C 1) -81.41 -0.002425 1.94 -79.47 |
|
265. D(H 46,C 3,C 2,H 45) -83.62 -0.003001 1.92 -81.70 |
|
266. D(H 48,C 4,C 3,C 2) -80.69 -0.001500 0.66 -80.03 |
|
267. D(C 5,C 4,C 3,C 2) 47.94 0.003458 -1.50 46.44 |
|
268. D(H 48,C 4,C 3,H 47) 158.95 -0.003461 1.29 160.23 |
|
269. D(H 49,C 4,C 3,C 2) 161.80 -0.001764 0.81 162.61 |
|
270. D(H 49,C 4,C 3,H 46) -76.63 -0.003180 1.34 -75.29 |
|
271. D(H 49,C 4,C 3,H 47) 41.43 -0.003724 1.44 42.87 |
|
272. D(C 5,C 4,C 3,H 46) 169.51 0.002042 -0.96 168.55 |
|
273. D(C 5,C 4,C 3,H 47) -72.43 0.001497 -0.86 -73.29 |
|
274. D(H 48,C 4,C 3,H 46) 40.88 -0.002917 1.19 42.07 |
|
275. D(C 6,C 5,C 4,H 48) -79.96 -0.000392 1.05 -78.91 |
|
276. D(C 6,C 5,C 4,H 49) 38.38 0.000913 0.70 39.08 |
|
277. D(C 6,C 5,C 4,C 3) 151.57 -0.003907 2.86 154.43 |
|
278. D(C 32,C 5,C 4,H 48) 115.20 0.001607 -1.15 114.05 |
|
279. D(C 32,C 5,C 4,H 49) -126.47 0.002912 -1.49 -127.96 |
|
280. D(C 32,C 5,C 4,C 3) -13.28 -0.001908 0.67 -12.61 |
|
281. D(C 35,C 6,C 5,C 4) 164.49 -0.005430 3.05 167.54 |
|
282. D(C 35,C 6,C 5,C 32) -31.06 -0.010596 5.31 -25.76 |
|
283. D(C 7,C 6,C 5,C 4) -0.57 -0.000944 0.55 -0.02 |
|
284. D(C 7,C 6,C 5,C 32) 163.88 -0.006109 2.80 166.68 |
|
285. D(H 51,C 7,C 6,C 35) 73.32 0.000374 0.10 73.42 |
|
286. D(H 50,C 7,C 6,C 5) -0.24 -0.002240 2.06 1.82 |
|
287. D(C 8,C 7,C 6,C 35) -45.24 -0.000990 0.60 -44.64 |
|
288. D(C 8,C 7,C 6,C 5) 120.63 -0.004491 2.94 123.57 |
|
289. D(H 51,C 7,C 6,C 5) -120.80 -0.003127 2.43 -118.37 |
|
290. D(H 50,C 7,C 6,C 35) -166.11 0.001261 -0.27 -166.39 |
|
291. D(H 53,C 8,C 7,H 51) -166.64 -0.001562 0.11 -166.53 |
|
292. D(H 53,C 8,C 7,H 50) 75.12 -0.000723 -0.10 75.02 |
|
293. D(H 52,C 8,C 7,H 51) 74.05 -0.001070 0.00 74.05 |
|
294. D(H 52,C 8,C 7,C 6) -166.70 0.001718 -0.83 -167.54 |
|
295. D(H 52,C 8,C 7,H 50) -44.19 -0.000231 -0.21 -44.40 |
|
296. D(C 9,C 8,C 7,H 51) -47.19 -0.000165 -0.26 -47.45 |
|
297. D(H 53,C 8,C 7,C 6) -47.40 0.001226 -0.72 -48.12 |
|
298. D(C 9,C 8,C 7,H 50) -165.43 0.000674 -0.47 -165.90 |
|
299. D(C 9,C 8,C 7,C 6) 72.05 0.002623 -1.09 70.96 |
|
300. D(H 55,C 9,C 8,H 53) -60.39 -0.001639 0.95 -59.44 |
|
301. D(H 55,C 9,C 8,C 7) -178.41 -0.002079 0.94 -177.46 |
|
302. D(H 55,C 9,C 8,H 52) 58.65 -0.002179 1.09 59.74 |
|
303. D(H 54,C 9,C 8,H 52) -58.07 -0.001698 0.94 -57.13 |
|
304. D(H 54,C 9,C 8,H 53) -177.11 -0.001158 0.80 -176.31 |
|
305. D(C 10,C 9,C 8,H 53) 63.98 -0.000124 0.12 64.10 |
|
306. D(H 54,C 9,C 8,C 7) 64.88 -0.001598 0.79 65.66 |
|
307. D(C 10,C 9,C 8,H 52) -176.98 -0.000664 0.26 -176.72 |
|
308. D(C 10,C 9,C 8,C 7) -54.04 -0.000564 0.11 -53.92 |
|
309. D(C 11,C 10,C 9,C 8) -167.50 -0.001167 0.78 -166.73 |
|
310. D(C 11,C 10,C 9,H 54) 73.08 -0.000306 0.20 73.28 |
|
311. D(C 35,C 10,C 9,H 55) 134.50 -0.001003 0.49 134.98 |
|
312. D(C 35,C 10,C 9,C 8) 11.01 -0.002050 1.14 12.16 |
|
313. D(C 11,C 10,C 9,H 55) -44.02 -0.000120 0.12 -43.90 |
|
314. D(C 35,C 10,C 9,H 54) -108.40 -0.001189 0.56 -107.84 |
|
315. D(C 37,C 11,C 10,C 35) -13.63 -0.001674 1.12 -12.51 |
|
316. D(C 37,C 11,C 10,C 9) 164.86 -0.002608 1.50 166.36 |
|
317. D(C 12,C 11,C 10,C 35) 177.26 0.000619 -0.56 176.70 |
|
318. D(C 12,C 11,C 10,C 9) -4.25 -0.000315 -0.18 -4.44 |
|
319. D(H 57,C 12,C 11,C 37) 133.06 0.000779 -0.39 132.67 |
|
320. D(H 57,C 12,C 11,C 10) -58.13 -0.001993 1.44 -56.68 |
|
321. D(H 56,C 12,C 11,C 37) -112.84 0.000606 -0.33 -113.18 |
|
322. D(H 56,C 12,C 11,C 10) 55.97 -0.002166 1.49 57.47 |
|
323. D(C 13,C 12,C 11,C 37) 9.75 0.000413 -0.20 9.55 |
|
324. D(C 13,C 12,C 11,C 10) 178.56 -0.002359 1.63 180.19 |
|
325. D(H 59,C 13,C 12,H 56) -13.66 -0.000061 -0.11 -13.77 |
|
326. D(H 58,C 13,C 12,H 57) -14.21 0.000183 -0.16 -14.37 |
|
327. D(H 58,C 13,C 12,H 56) -129.70 -0.000104 -0.11 -129.81 |
|
328. D(H 58,C 13,C 12,C 11) 108.50 0.000580 -0.38 108.12 |
|
329. D(H 59,C 13,C 12,C 11) -135.46 0.000623 -0.38 -135.84 |
|
330. D(C 14,C 13,C 12,H 57) -136.48 0.000226 -0.20 -136.68 |
|
331. D(C 14,C 13,C 12,H 56) 108.02 -0.000061 -0.14 107.88 |
|
332. D(H 59,C 13,C 12,H 57) 101.83 0.000226 -0.16 101.67 |
|
333. D(C 14,C 13,C 12,C 11) -13.77 0.000623 -0.41 -14.18 |
|
334. D(C 38,C 14,C 13,H 58) -113.70 -0.001048 0.73 -112.97 |
|
335. D(C 38,C 14,C 13,H 59) 131.99 -0.001026 0.72 132.72 |
|
336. D(C 15,C 14,C 13,H 58) 66.28 -0.000747 0.55 66.83 |
|
337. D(C 15,C 14,C 13,H 59) -48.03 -0.000724 0.54 -47.48 |
|
338. D(C 38,C 14,C 13,C 12) 9.84 -0.000971 0.71 10.55 |
|
339. D(C 15,C 14,C 13,C 12) -170.18 -0.000669 0.53 -169.65 |
|
340. D(H 60,C 15,C 14,C 38) 178.83 0.000047 -0.04 178.79 |
|
341. D(H 60,C 15,C 14,C 13) -1.15 -0.000246 0.14 -1.01 |
|
342. D(C 16,C 15,C 14,C 38) -3.37 -0.000075 0.03 -3.34 |
|
343. D(C 16,C 15,C 14,C 13) 176.65 -0.000369 0.21 176.85 |
|
344. D(H 61,C 16,C 15,C 14) -177.10 -0.000075 0.08 -177.02 |
|
345. D(C 17,C 16,C 15,H 60) -179.38 -0.000108 0.03 -179.35 |
|
346. D(C 17,C 16,C 15,C 14) 2.83 0.000022 -0.04 2.78 |
|
347. D(H 61,C 16,C 15,H 60) 0.69 -0.000205 0.15 0.85 |
|
348. D(C 39,C 17,C 16,H 61) -178.45 0.000106 -0.09 -178.54 |
|
349. D(C 39,C 17,C 16,C 15) 1.63 0.000008 0.03 1.66 |
|
350. D(C 18,C 17,C 16,H 61) 4.36 0.000072 -0.04 4.32 |
|
351. D(C 18,C 17,C 16,C 15) -175.56 -0.000025 0.08 -175.48 |
|
352. D(H 63,C 18,C 17,C 39) 158.41 -0.000217 0.19 158.60 |
|
353. D(H 62,C 18,C 17,C 39) -84.29 -0.000264 0.26 -84.03 |
|
354. D(H 62,C 18,C 17,C 16) 92.89 -0.000237 0.22 93.11 |
|
355. D(H 63,C 18,C 17,C 16) -24.41 -0.000189 0.14 -24.26 |
|
356. D(C 19,C 18,C 17,C 39) 36.41 0.000099 -0.03 36.37 |
|
357. D(C 19,C 18,C 17,C 16) -146.41 0.000127 -0.08 -146.49 |
|
358. D(H 65,C 19,C 18,H 63) 66.58 0.000314 -0.38 66.21 |
|
359. D(H 65,C 19,C 18,C 17) -171.62 0.000020 -0.18 -171.79 |
|
360. D(H 64,C 19,C 18,H 63) -51.40 0.000411 -0.48 -51.88 |
|
361. D(H 64,C 19,C 18,H 62) -169.35 0.000442 -0.53 -169.89 |
|
362. D(H 64,C 19,C 18,C 17) 70.40 0.000117 -0.28 70.12 |
|
363. D(C 20,C 19,C 18,H 63) -170.68 0.000459 -0.42 -171.10 |
|
364. D(H 65,C 19,C 18,H 62) -51.37 0.000345 -0.43 -51.80 |
|
365. D(C 20,C 19,C 18,H 62) 71.37 0.000490 -0.48 70.89 |
|
366. D(C 20,C 19,C 18,C 17) -48.88 0.000165 -0.22 -49.10 |
|
367. D(C 40,C 20,C 19,H 65) 160.02 0.000102 0.15 160.17 |
|
368. D(C 40,C 20,C 19,H 64) -82.83 -0.000041 0.28 -82.54 |
|
369. D(C 40,C 20,C 19,C 18) 36.99 0.000045 0.18 37.17 |
|
370. D(C 21,C 20,C 19,H 65) -22.96 0.000013 0.26 -22.70 |
|
371. D(C 21,C 20,C 19,H 64) 94.19 -0.000130 0.39 94.58 |
|
372. D(C 21,C 20,C 19,C 18) -145.99 -0.000044 0.29 -145.70 |
|
373. D(C 22,C 21,C 20,C 19) -175.54 -0.000424 0.20 -175.34 |
|
374. D(H 66,C 21,C 20,C 40) -179.13 -0.000313 0.21 -178.92 |
|
375. D(H 66,C 21,C 20,C 19) 3.87 -0.000260 0.11 3.98 |
|
376. D(C 22,C 21,C 20,C 40) 1.46 -0.000476 0.30 1.76 |
|
377. D(C 42,C 22,C 21,H 66) -172.59 0.000327 -0.21 -172.80 |
|
378. D(C 42,C 22,C 21,C 20) 6.83 0.000486 -0.30 6.53 |
|
379. D(C 23,C 22,C 21,H 66) 8.41 0.000569 -0.45 7.96 |
|
380. D(C 23,C 22,C 21,C 20) -172.17 0.000729 -0.54 -172.71 |
|
381. D(H 67,C 23,C 22,C 42) -178.55 -0.000157 0.17 -178.38 |
|
382. D(H 67,C 23,C 22,C 21) 0.43 -0.000392 0.41 0.85 |
|
383. D(C 24,C 23,C 22,C 42) 0.14 -0.000665 0.40 0.54 |
|
384. D(C 24,C 23,C 22,C 21) 179.13 -0.000900 0.64 179.77 |
|
385. D(C 29,C 24,C 23,H 67) -174.33 0.000214 -0.29 -174.63 |
|
386. D(C 29,C 24,C 23,C 22) 6.97 0.000724 -0.52 6.45 |
|
387. D(C 25,C 24,C 23,H 67) 6.38 0.000790 -0.70 5.68 |
|
388. D(C 25,C 24,C 23,C 22) -172.31 0.001299 -0.93 -173.24 |
|
389. D(H 68,C 25,C 24,C 29) 178.56 -0.000408 0.28 178.84 |
|
390. D(H 68,C 25,C 24,C 23) -2.15 -0.000991 0.69 -1.47 |
|
391. D(C 26,C 25,C 24,C 29) -1.61 -0.000836 0.54 -1.07 |
|
392. D(C 26,C 25,C 24,C 23) 177.68 -0.001418 0.94 178.62 |
|
393. D(H 69,C 26,C 25,H 68) 3.28 0.000641 -0.39 2.89 |
|
394. D(H 69,C 26,C 25,C 24) -176.55 0.001080 -0.66 -177.20 |
|
395. D(C 27,C 26,C 25,H 68) -175.46 0.000387 -0.31 -175.78 |
|
396. D(C 27,C 26,C 25,C 24) 4.71 0.000826 -0.58 4.13 |
|
397. D(C 28,C 27,C 26,H 69) 179.11 -0.000158 0.08 179.18 |
|
398. D(C 28,C 27,C 26,C 25) -2.12 0.000104 -0.00 -2.12 |
|
399. D(C 0,C 27,C 26,H 69) -5.56 0.000205 -0.03 -5.59 |
|
400. D(C 0,C 27,C 26,C 25) 173.21 0.000467 -0.11 173.10 |
|
401. D(C 28,C 27,C 0,H 43) 166.30 0.000272 -0.12 166.18 |
|
402. D(C 28,C 27,C 0,C 1) -12.52 -0.000500 0.26 -12.26 |
|
403. D(C 26,C 27,C 0,H 43) -9.00 -0.000116 -0.01 -9.01 |
|
404. D(C 26,C 27,C 0,C 1) 172.18 -0.000887 0.36 172.54 |
|
405. D(C 33,C 28,C 27,C 26) 172.35 0.000344 -0.22 172.13 |
|
406. D(C 33,C 28,C 27,C 0) -3.00 0.000050 -0.12 -3.13 |
|
407. D(C 29,C 28,C 27,C 26) -3.62 -0.000920 0.62 -3.00 |
|
408. D(C 29,C 28,C 27,C 0) -178.97 -0.001214 0.71 -178.26 |
|
409. D(C 30,C 29,C 28,C 33) 14.75 0.000358 -0.42 14.33 |
|
410. D(C 30,C 29,C 28,C 27) -169.18 0.001837 -1.25 -170.43 |
|
411. D(C 24,C 29,C 28,C 33) -169.48 -0.000598 0.19 -169.29 |
|
412. D(C 24,C 29,C 28,C 27) 6.59 0.000881 -0.63 5.96 |
|
413. D(C 30,C 29,C 24,C 25) 171.84 -0.000893 0.67 172.50 |
|
414. D(C 30,C 29,C 24,C 23) -7.47 -0.000353 0.28 -7.19 |
|
415. D(C 28,C 29,C 24,C 25) -3.94 0.000113 0.05 -3.89 |
|
416. D(C 28,C 29,C 24,C 23) 176.74 0.000653 -0.33 176.41 |
|
417. D(C 42,C 30,C 29,C 28) 176.47 -0.001237 0.73 177.20 |
|
418. D(C 42,C 30,C 29,C 24) 0.78 -0.000209 0.09 0.88 |
|
419. D(C 31,C 30,C 29,C 28) 5.11 -0.000907 0.31 5.42 |
|
420. D(C 31,C 30,C 29,C 24) -170.57 0.000121 -0.33 -170.90 |
|
421. D(C 34,C 31,C 30,C 42) -4.92 -0.000548 0.10 -4.83 |
|
422. D(C 34,C 31,C 30,C 29) 166.34 -0.000733 0.51 166.85 |
|
423. D(C 32,C 31,C 30,C 42) 179.32 -0.000482 -0.27 179.05 |
|
424. D(C 32,C 31,C 30,C 29) -9.42 -0.000668 0.15 -9.27 |
|
425. D(C 33,C 32,C 31,C 34) 177.69 0.001404 -0.78 176.92 |
|
426. D(C 33,C 32,C 31,C 30) -6.74 0.001093 -0.34 -7.08 |
|
427. D(C 5,C 32,C 31,C 34) -11.60 0.000066 1.19 -10.41 |
|
428. D(C 5,C 32,C 31,C 30) 163.98 -0.000246 1.62 165.60 |
|
429. D(C 33,C 32,C 5,C 6) -163.67 0.004616 -1.68 -165.35 |
|
430. D(C 33,C 32,C 5,C 4) 0.83 0.000243 0.58 1.42 |
|
431. D(C 31,C 32,C 5,C 6) 26.31 0.007363 -4.11 22.20 |
|
432. D(C 31,C 32,C 5,C 4) -169.19 0.002990 -1.85 -171.04 |
|
433. D(H 70,C 33,C 32,C 5) 98.44 0.003256 -2.21 96.23 |
|
434. D(C 28,C 33,C 32,C 31) 25.63 0.000936 -0.03 25.60 |
|
435. D(C 28,C 33,C 32,C 5) -144.00 0.004981 -2.84 -146.84 |
|
436. D(C 2,C 33,C 32,C 5) -22.33 0.002351 -1.53 -23.86 |
|
437. D(H 70,C 33,C 28,C 29) 88.37 -0.000304 0.00 88.37 |
|
438. D(H 70,C 33,C 28,C 27) -87.72 -0.001672 0.82 -86.91 |
|
439. D(C 32,C 33,C 28,C 29) -29.62 -0.001246 0.38 -29.23 |
|
440. D(C 32,C 33,C 28,C 27) 154.29 -0.002615 1.20 155.49 |
|
441. D(C 2,C 33,C 28,C 29) -150.64 0.002856 -1.12 -151.75 |
|
442. D(C 2,C 33,C 28,C 27) 33.27 0.001488 -0.30 32.96 |
|
443. D(H 70,C 33,C 2,H 45) -175.48 0.000456 0.26 -175.23 |
|
444. D(H 70,C 33,C 2,C 3) -61.23 -0.001521 0.93 -60.29 |
|
445. D(H 70,C 33,C 2,C 1) 68.40 0.000109 0.14 68.54 |
|
446. D(C 32,C 33,C 2,H 45) -58.15 -0.001834 0.44 -57.71 |
|
447. D(C 32,C 33,C 2,C 3) 56.11 -0.003812 1.12 57.23 |
|
448. D(C 2,C 33,C 32,C 31) 147.30 -0.001693 1.28 148.58 |
|
449. D(C 32,C 33,C 2,C 1) -174.27 -0.002181 0.32 -173.94 |
|
450. D(C 28,C 33,C 2,H 45) 67.36 -0.000665 0.84 68.20 |
|
451. D(C 28,C 33,C 2,C 3) -178.38 -0.002643 1.51 -176.87 |
|
452. D(H 70,C 33,C 32,C 31) -91.93 -0.000789 0.60 -91.33 |
|
453. D(C 28,C 33,C 2,C 1) -48.76 -0.001012 0.72 -48.04 |
|
454. D(C 36,C 34,C 31,C 32) -177.04 0.000577 0.03 -177.01 |
|
455. D(C 36,C 34,C 31,C 30) 7.26 0.000797 -0.37 6.88 |
|
456. D(C 35,C 34,C 31,C 32) 2.31 0.000930 -0.02 2.30 |
|
457. D(C 35,C 34,C 31,C 30) -173.39 0.001151 -0.42 -173.81 |
|
458. D(C 10,C 35,C 34,C 31) 178.88 0.000966 -0.62 178.26 |
|
459. D(C 6,C 35,C 34,C 36) 173.94 0.000682 0.25 174.19 |
|
460. D(C 6,C 35,C 34,C 31) -5.43 0.000327 0.30 -5.13 |
|
461. D(C 34,C 35,C 10,C 11) 10.43 0.000116 0.04 10.47 |
|
462. D(C 34,C 35,C 10,C 9) -168.09 0.000995 -0.32 -168.41 |
|
463. D(C 6,C 35,C 10,C 11) -164.92 0.001364 -1.08 -166.01 |
|
464. D(C 6,C 35,C 10,C 9) 16.55 0.002243 -1.44 15.11 |
|
465. D(C 34,C 35,C 6,C 7) -173.53 0.000846 -0.64 -174.17 |
|
466. D(C 34,C 35,C 6,C 5) 19.65 0.003834 -2.68 16.97 |
|
467. D(C 10,C 35,C 6,C 7) 1.99 0.000066 0.33 2.33 |
|
468. D(C 10,C 35,C 34,C 36) -1.75 0.001321 -0.67 -2.41 |
|
469. D(C 10,C 35,C 6,C 5) -164.83 0.003055 -1.70 -166.53 |
|
470. D(C 41,C 36,C 34,C 35) 175.51 -0.001387 0.70 176.20 |
|
471. D(C 41,C 36,C 34,C 31) -5.13 -0.001014 0.64 -4.48 |
|
472. D(C 37,C 36,C 34,C 35) -3.40 -0.000373 0.06 -3.33 |
|
473. D(C 37,C 36,C 34,C 31) 175.97 -0.000000 0.01 175.98 |
|
474. D(C 38,C 37,C 36,C 34) 177.66 -0.001040 0.75 178.41 |
|
475. D(C 11,C 37,C 36,C 41) -178.69 -0.000504 0.52 -178.17 |
|
476. D(C 11,C 37,C 36,C 34) 0.21 -0.001496 1.15 1.36 |
|
477. D(C 38,C 37,C 11,C 12) -0.50 -0.000759 0.50 -0.00 |
|
478. D(C 38,C 37,C 11,C 10) -169.11 0.002011 -1.36 -170.47 |
|
479. D(C 36,C 37,C 11,C 12) 176.95 -0.000221 0.09 177.05 |
|
480. D(C 38,C 37,C 36,C 41) -1.25 -0.000049 0.12 -1.13 |
|
481. D(C 36,C 37,C 11,C 10) 8.34 0.002548 -1.76 6.58 |
|
482. D(C 39,C 38,C 37,C 36) -1.97 0.000005 -0.03 -2.00 |
|
483. D(C 39,C 38,C 37,C 11) 175.47 0.000529 -0.44 175.04 |
|
484. D(C 14,C 38,C 37,C 36) 178.21 -0.000305 0.22 178.43 |
|
485. D(C 14,C 38,C 37,C 11) -4.35 0.000219 -0.18 -4.53 |
|
486. D(C 39,C 38,C 14,C 15) -0.49 0.000076 -0.00 -0.49 |
|
487. D(C 39,C 38,C 14,C 13) 179.49 0.000384 -0.18 179.30 |
|
488. D(C 37,C 38,C 14,C 15) 179.33 0.000382 -0.26 179.07 |
|
489. D(C 37,C 38,C 14,C 13) -0.69 0.000690 -0.44 -1.13 |
|
490. D(C 40,C 39,C 38,C 14) -175.30 0.000215 -0.25 -175.55 |
|
491. D(C 17,C 39,C 38,C 37) -174.95 -0.000346 0.24 -174.71 |
|
492. D(C 17,C 39,C 38,C 14) 4.88 -0.000044 -0.01 4.87 |
|
493. D(C 40,C 39,C 17,C 18) -8.07 -0.000248 0.20 -7.87 |
|
494. D(C 40,C 39,C 17,C 16) 174.72 -0.000255 0.24 174.95 |
|
495. D(C 38,C 39,C 17,C 18) 171.75 0.000011 -0.05 171.71 |
|
496. D(C 40,C 39,C 38,C 37) 4.87 -0.000086 0.00 4.87 |
|
497. D(C 38,C 39,C 17,C 16) -5.46 0.000004 -0.01 -5.47 |
|
498. D(C 41,C 40,C 20,C 21) -7.92 -0.000047 -0.04 -7.96 |
|
499. D(C 41,C 40,C 20,C 19) 169.14 -0.000121 0.07 169.21 |
|
500. D(C 39,C 40,C 20,C 21) 174.34 0.000072 -0.18 174.16 |
|
501. D(C 39,C 40,C 20,C 19) -8.60 -0.000002 -0.07 -8.67 |
|
502. D(C 41,C 40,C 39,C 38) -4.63 0.000074 -0.04 -4.68 |
|
503. D(C 41,C 40,C 39,C 17) 175.19 0.000332 -0.28 174.90 |
|
504. D(C 20,C 40,C 39,C 38) 173.10 -0.000046 0.10 173.20 |
|
505. D(C 20,C 40,C 39,C 17) -7.08 0.000212 -0.14 -7.22 |
|
506. D(C 42,C 41,C 40,C 39) -176.36 0.000355 -0.09 -176.45 |
|
507. D(C 42,C 41,C 40,C 20) 5.92 0.000536 -0.24 5.67 |
|
508. D(C 36,C 41,C 40,C 39) 1.42 -0.000101 0.13 1.55 |
|
509. D(C 36,C 41,C 40,C 20) -176.31 0.000080 -0.02 -176.32 |
|
510. D(C 42,C 41,C 36,C 37) 179.33 -0.000353 0.05 179.38 |
|
511. D(C 42,C 41,C 36,C 34) 0.43 0.000671 -0.59 -0.16 |
|
512. D(C 40,C 41,C 36,C 37) 1.53 0.000089 -0.17 1.36 |
|
513. D(C 40,C 41,C 36,C 34) -177.38 0.001113 -0.81 -178.18 |
|
514. D(C 30,C 42,C 41,C 36) 1.89 -0.000327 0.30 2.18 |
|
515. D(C 22,C 42,C 41,C 40) 2.37 -0.000471 0.25 2.62 |
|
516. D(C 22,C 42,C 41,C 36) -175.44 -0.000003 0.02 -175.42 |
|
517. D(C 41,C 42,C 30,C 31) 0.44 0.000422 -0.08 0.36 |
|
518. D(C 41,C 42,C 30,C 29) -170.87 0.000840 -0.51 -171.38 |
|
519. D(C 22,C 42,C 30,C 31) 177.73 0.000075 0.20 177.93 |
|
520. D(C 22,C 42,C 30,C 29) 6.42 0.000492 -0.23 6.19 |
|
521. D(C 41,C 42,C 22,C 23) 170.38 -0.000201 0.24 170.63 |
|
522. D(C 41,C 42,C 22,C 21) -8.63 0.000029 0.01 -8.63 |
|
523. D(C 30,C 42,C 22,C 23) -6.99 0.000074 -0.02 -7.00 |
|
524. D(C 30,C 42,C 41,C 40) 179.69 -0.000795 0.52 180.21 |
|
525. D(C 30,C 42,C 22,C 21) 174.00 0.000303 -0.25 173.75 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 51 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.878543 -2.283375 4.587608 |
|
C 5.797114 -1.979940 3.292415 |
|
C 6.983353 -1.397196 2.591075 |
|
C 6.966405 -1.483636 1.074879 |
|
C 7.974680 -0.493000 0.501083 |
|
C 9.325337 -0.554282 1.214509 |
|
C 10.451273 -0.164751 0.544094 |
|
C 10.482427 0.332660 -0.880113 |
|
C 11.131101 1.710903 -0.862016 |
|
C 12.607697 1.509064 -0.561470 |
|
C 12.796728 0.704612 0.700038 |
|
C 14.028286 0.631554 1.307064 |
|
C 15.191469 1.290447 0.619415 |
|
C 16.553482 1.193934 1.309163 |
|
C 16.528086 0.746985 2.740859 |
|
C 17.692917 0.851603 3.468495 |
|
C 17.730657 0.518466 4.818652 |
|
C 16.612177 0.021178 5.443450 |
|
C 16.613298 -0.245833 6.920138 |
|
C 15.743524 -1.448036 7.263158 |
|
C 14.393357 -1.350220 6.617897 |
|
C 13.282150 -1.826352 7.234220 |
|
C 12.012673 -1.828229 6.593327 |
|
C 10.857951 -2.175414 7.276175 |
|
C 9.615073 -2.170082 6.639630 |
|
C 8.403920 -2.383015 7.341419 |
|
C 7.206091 -2.344033 6.696322 |
|
C 7.147031 -2.176029 5.292765 |
|
C 8.316588 -2.007202 4.582967 |
|
C 9.564214 -1.935922 5.236882 |
|
C 10.729955 -1.563957 4.530251 |
|
C 10.630845 -1.136082 3.143679 |
|
C 9.435350 -1.268446 2.443142 |
|
C 8.295252 -2.004195 3.082247 |
|
C 11.766654 -0.504459 2.558145 |
|
C 11.673862 0.043017 1.263323 |
|
C 13.003121 -0.427823 3.254290 |
|
C 14.132461 0.123562 2.628486 |
|
C 15.370077 0.230212 3.346759 |
|
C 15.433929 -0.182925 4.698398 |
|
C 14.293888 -0.798735 5.302857 |
|
C 13.097186 -0.902330 4.595751 |
|
C 11.937814 -1.446741 5.220735 |
|
H 5.025048 -2.638780 5.145398 |
|
H 4.884439 -2.107414 2.729413 |
|
H 7.053704 -0.332892 2.875896 |
|
H 5.958727 -1.292363 0.697417 |
|
H 7.261608 -2.484100 0.750704 |
|
H 7.579616 0.520513 0.479191 |
|
H 8.146451 -0.813243 -0.531099 |
|
H 9.492701 0.383649 -1.328683 |
|
H 11.093330 -0.338465 -1.487178 |
|
H 11.004635 2.243933 -1.806747 |
|
H 10.663411 2.305563 -0.074518 |
|
H 13.075016 0.967196 -1.393991 |
|
H 13.110573 2.475804 -0.493171 |
|
H 14.938823 2.347193 0.484016 |
|
H 15.270443 0.863282 -0.385004 |
|
H 17.204662 0.507809 0.757624 |
|
H 17.038884 2.173371 1.271613 |
|
H 18.584242 1.231864 2.988918 |
|
H 18.645374 0.655719 5.377619 |
|
H 16.228386 0.640571 7.437025 |
|
H 17.636312 -0.409832 7.265900 |
|
H 16.232147 -2.357950 6.895276 |
|
H 15.634450 -1.546018 8.345042 |
|
H 13.343007 -2.229765 8.235742 |
|
H 10.916820 -2.438351 8.323276 |
|
H 8.454698 -2.578794 8.402988 |
|
H 6.280142 -2.461920 7.240576 |
|
H 8.383046 -3.062047 2.777998 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.108837 -4.314954 8.669323 |
|
1 C 6.0000 0 12.011 10.954958 -3.741544 6.221763 |
|
2 C 6.0000 0 12.011 13.196625 -2.640318 4.896422 |
|
3 C 6.0000 0 12.011 13.164598 -2.803665 2.031227 |
|
4 C 6.0000 0 12.011 15.069962 -0.931635 0.946909 |
|
5 C 6.0000 0 12.011 17.622334 -1.047441 2.295089 |
|
6 C 6.0000 0 12.011 19.750043 -0.311335 1.028188 |
|
7 C 6.0000 0 12.011 19.808916 0.628636 -1.663173 |
|
8 C 6.0000 0 12.011 21.034733 3.233138 -1.628973 |
|
9 C 6.0000 0 12.011 23.825094 2.851718 -1.061025 |
|
10 C 6.0000 0 12.011 24.182311 1.331524 1.322879 |
|
11 C 6.0000 0 12.011 26.509618 1.193464 2.469992 |
|
12 C 6.0000 0 12.011 28.707716 2.438591 1.170524 |
|
13 C 6.0000 0 12.011 31.281548 2.256209 2.473959 |
|
14 C 6.0000 0 12.011 31.233555 1.411598 5.179473 |
|
15 C 6.0000 0 12.011 33.434768 1.609296 6.554506 |
|
16 C 6.0000 0 12.011 33.506086 0.979759 9.105933 |
|
17 C 6.0000 0 12.011 31.392465 0.040021 10.286629 |
|
18 C 6.0000 0 12.011 31.394584 -0.464557 13.077166 |
|
19 C 6.0000 0 12.011 29.750948 -2.736392 13.725379 |
|
20 C 6.0000 0 12.011 27.199502 -2.551545 12.506013 |
|
21 C 6.0000 0 12.011 25.099626 -3.451305 13.670694 |
|
22 C 6.0000 0 12.011 22.700662 -3.454851 12.459582 |
|
23 C 6.0000 0 12.011 20.518555 -4.110936 13.749977 |
|
24 C 6.0000 0 12.011 18.169855 -4.100861 12.547082 |
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25 C 6.0000 0 12.011 15.881107 -4.503246 13.873272 |
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26 C 6.0000 0 12.011 13.617539 -4.429580 12.654215 |
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27 C 6.0000 0 12.011 13.505931 -4.112099 10.001876 |
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28 C 6.0000 0 12.011 15.716074 -3.793063 8.660553 |
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29 C 6.0000 0 12.011 18.073746 -3.658363 9.896273 |
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30 C 6.0000 0 12.011 20.276676 -2.955451 8.560934 |
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31 C 6.0000 0 12.011 20.089387 -2.146883 5.940692 |
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32 C 6.0000 0 12.011 17.830227 -2.397015 4.616869 |
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33 C 6.0000 0 12.011 15.675754 -3.787379 5.824603 |
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34 C 6.0000 0 12.011 22.235754 -0.953288 4.834193 |
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35 C 6.0000 0 12.011 22.060402 0.081290 2.387334 |
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36 C 6.0000 0 12.011 24.572337 -0.808469 6.149716 |
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37 C 6.0000 0 12.011 26.706481 0.233499 4.967118 |
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38 C 6.0000 0 12.011 29.045236 0.435037 6.324458 |
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39 C 6.0000 0 12.011 29.165898 -0.345677 8.878685 |
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40 C 6.0000 0 12.011 27.011534 -1.509390 10.020948 |
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41 C 6.0000 0 12.011 24.750094 -1.705157 8.684711 |
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42 C 6.0000 0 12.011 22.559198 -2.733944 9.865760 |
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43 H 1.0000 0 1.008 9.495965 -4.986571 9.723394 |
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44 H 1.0000 0 1.008 9.230252 -3.982436 5.157844 |
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45 H 1.0000 0 1.008 13.329569 -0.629074 5.434655 |
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46 H 1.0000 0 1.008 11.260363 -2.442213 1.317927 |
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47 H 1.0000 0 1.008 13.722450 -4.694270 1.418625 |
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48 H 1.0000 0 1.008 14.323399 0.983627 0.905541 |
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49 H 1.0000 0 1.008 15.394561 -1.536807 -1.003631 |
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50 H 1.0000 0 1.008 17.938606 0.724992 -2.510847 |
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51 H 1.0000 0 1.008 20.963356 -0.639605 -2.810359 |
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52 H 1.0000 0 1.008 20.795746 4.240418 -3.414258 |
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53 H 1.0000 0 1.008 20.150926 4.356882 -0.140819 |
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54 H 1.0000 0 1.008 24.708199 1.827735 -2.634262 |
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55 H 1.0000 0 1.008 24.775392 4.678592 -0.931958 |
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56 H 1.0000 0 1.008 28.230284 4.435552 0.914658 |
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57 H 1.0000 0 1.008 28.856955 1.631367 -0.727553 |
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58 H 1.0000 0 1.008 32.512100 0.959620 1.431701 |
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59 H 1.0000 0 1.008 32.198824 4.107075 2.403000 |
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60 H 1.0000 0 1.008 35.119128 2.327886 5.648236 |
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61 H 1.0000 0 1.008 35.234651 1.239130 10.162227 |
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62 H 1.0000 0 1.008 30.667205 1.210504 14.053941 |
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63 H 1.0000 0 1.008 33.327800 -0.774471 13.730562 |
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64 H 1.0000 0 1.008 30.674312 -4.455880 13.030183 |
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65 H 1.0000 0 1.008 29.544829 -2.921550 15.769844 |
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66 H 1.0000 0 1.008 25.214630 -4.213645 15.563297 |
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67 H 1.0000 0 1.008 20.629799 -4.607816 15.728711 |
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68 H 1.0000 0 1.008 15.977064 -4.873215 15.879345 |
|
69 H 1.0000 0 1.008 11.867748 -4.652354 13.682705 |
|
70 H 1.0000 0 1.008 15.841660 -5.786429 5.249656 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:53.012 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.58593571947786 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.4851186 -0.108485E+03 0.129E-01 1.52 0.0 T |
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2 -108.4851352 -0.166660E-04 0.779E-02 1.52 1.0 T |
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3 -108.4850533 0.818777E-04 0.283E-02 1.53 1.0 T |
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4 -108.4851441 -0.908052E-04 0.583E-03 1.52 2.0 T |
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5 -108.4851468 -0.269133E-05 0.178E-03 1.52 6.7 T |
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6 -108.4851469 -0.104122E-06 0.891E-04 1.52 13.3 T |
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7 -108.4851469 -0.267978E-08 0.479E-04 1.52 24.8 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6495121 -17.6741 |
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... ... ... ... |
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94 2.0000 -0.3847157 -10.4686 |
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95 2.0000 -0.3818674 -10.3911 |
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96 2.0000 -0.3797508 -10.3335 |
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97 2.0000 -0.3704520 -10.0805 |
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98 2.0000 -0.3654292 -9.9438 |
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99 2.0000 -0.3619371 -9.8488 |
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100 2.0000 -0.3351729 -9.1205 (HOMO) |
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101 -0.2791458 -7.5959 (LUMO) |
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102 -0.2454152 -6.6781 |
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103 -0.2399116 -6.5283 |
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104 -0.2297277 -6.2512 |
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105 -0.2192088 -5.9650 |
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... ... ... |
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200 0.7594266 20.6650 |
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------------------------------------------------------------- |
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HL-Gap 0.0560272 Eh 1.5246 eV |
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Fermi-level -0.3071593 Eh -8.3582 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.158 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.415%) |
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Dispersion ... 0 min, 0.002 sec ( 1.223%) |
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classical contributions ... 0 min, 0.000 sec ( 0.224%) |
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integral evaluation ... 0 min, 0.020 sec ( 12.944%) |
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iterations ... 0 min, 0.056 sec ( 35.673%) |
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molecular gradient ... 0 min, 0.077 sec ( 48.945%) |
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printout ... 0 min, 0.001 sec ( 0.557%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.559915898034 Eh :: |
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:: gradient norm 0.069763108685 Eh/a0 :: |
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:: HOMO-LUMO gap 1.524577526589 eV :: |
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::.................................................:: |
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:: SCC energy -108.485146943273 Eh :: |
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:: -> isotropic ES 0.005602551961 Eh :: |
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:: -> anisotropic ES 0.012113957602 Eh :: |
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:: -> anisotropic XC 0.047066349034 Eh :: |
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:: -> dispersion -0.113191403309 Eh :: |
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:: repulsion energy 1.925441864264 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.559915898034 Eh | |
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| GRADIENT NORM 0.069763108685 Eh/α | |
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| HOMO-LUMO GAP 1.524577526589 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:53.206 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.194 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.193 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.159 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.158 sec |
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* ratio c/w: 0.996 speedup |
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|
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.559915898030 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.559915898 Eh |
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Current gradient norm .... 0.069763109 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.851112573 |
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Lowest eigenvalues of augmented Hessian: |
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-0.016168533 0.006283297 0.012858081 0.014257394 0.015369841 |
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Length of the computed step .... 0.616819963 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.016169 |
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iter: 1 x= -0.029958 g= 21.064010 f(x)= 0.290467 |
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iter: 2 x= -0.044536 g= 7.734366 f(x)= 0.112747 |
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iter: 3 x= -0.054293 g= 3.610700 f(x)= 0.035231 |
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iter: 4 x= -0.057010 g= 2.392420 f(x)= 0.006499 |
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iter: 5 x= -0.057163 g= 2.155371 f(x)= 0.000330 |
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iter: 6 x= -0.057163 g= 2.142998 f(x)= 0.000001 |
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iter: 7 x= -0.057163 g= 2.142962 f(x)= 0.000000 |
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iter: 8 x= -0.057163 g= 2.142962 f(x)= 0.000000 |
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The output lambda is .... -0.057163 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0315596804 RMS(Int)= 0.2740699361 |
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Iter 1: RMS(Cart)= 0.0007884155 RMS(Int)= 0.0002470251 |
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Iter 2: RMS(Cart)= 0.0000239305 RMS(Int)= 0.0000111218 |
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Iter 3: RMS(Cart)= 0.0000012328 RMS(Int)= 0.0000004196 |
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Iter 4: RMS(Cart)= 0.0000000430 RMS(Int)= 0.0000000217 |
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done |
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Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0105288059 0.0000050000 NO |
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RMS gradient 0.0015093482 0.0001000000 NO |
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MAX gradient 0.0120285008 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0901814607 0.0040000000 NO |
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........................................................ |
|
Max(Bonds) 0.0171 Max(Angles) 2.25 |
|
Max(Dihed) 5.17 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
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|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3328 0.001113 -0.0014 1.3313 |
|
2. B(C 2,C 1) 1.4962 0.000503 -0.0003 1.4959 |
|
3. B(C 3,C 2) 1.5188 0.000536 0.0000 1.5188 |
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4. B(C 4,C 3) 1.5255 0.002410 -0.0033 1.5222 |
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5. B(C 5,C 4) 1.5287 0.003761 -0.0095 1.5192 |
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6. B(C 6,C 5) 1.3671 -0.012029 0.0171 1.3842 |
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7. B(C 7,C 6) 1.5089 0.002105 -0.0060 1.5029 |
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8. B(C 8,C 7) 1.5234 0.000954 -0.0020 1.5214 |
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9. B(C 9,C 8) 1.5203 0.000200 -0.0001 1.5203 |
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10. B(C 10,C 9) 1.5081 0.001256 -0.0019 1.5062 |
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11. B(C 11,C 10) 1.3750 -0.001548 0.0022 1.3772 |
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12. B(C 12,C 11) 1.5033 -0.000292 0.0004 1.5038 |
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13. B(C 13,C 12) 1.5298 -0.000209 0.0005 1.5303 |
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14. B(C 14,C 13) 1.5001 0.000026 0.0001 1.5001 |
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15. B(C 15,C 14) 1.3774 -0.000265 0.0002 1.3776 |
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16. B(C 16,C 15) 1.3912 0.000117 -0.0001 1.3911 |
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17. B(C 17,C 16) 1.3743 0.000032 -0.0002 1.3741 |
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18. B(C 18,C 17) 1.5006 -0.000046 0.0001 1.5007 |
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19. B(C 19,C 18) 1.5230 0.000052 0.0003 1.5232 |
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20. B(C 20,C 19) 1.4996 0.000049 0.0001 1.4997 |
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21. B(C 21,C 20) 1.3570 -0.000528 0.0007 1.3576 |
|
22. B(C 22,C 21) 1.4221 0.000839 -0.0013 1.4208 |
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23. B(C 23,C 22) 1.3857 -0.000079 0.0002 1.3859 |
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24. B(C 24,C 23) 1.3964 0.000270 -0.0002 1.3962 |
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25. B(C 25,C 24) 1.4159 0.000710 -0.0013 1.4146 |
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26. B(C 26,C 25) 1.3611 0.000048 -0.0000 1.3610 |
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27. B(C 27,C 26) 1.4148 0.000784 -0.0012 1.4136 |
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28. B(C 27,C 0) 1.4553 0.000627 -0.0015 1.4538 |
|
29. B(C 28,C 27) 1.3785 -0.002624 0.0036 1.3821 |
|
30. B(C 29,C 28) 1.4104 0.002893 -0.0047 1.4057 |
|
31. B(C 29,C 24) 1.4231 -0.000436 0.0006 1.4236 |
|
32. B(C 30,C 29) 1.4130 -0.001417 0.0022 1.4152 |
|
33. B(C 31,C 30) 1.4545 0.005794 -0.0113 1.4431 |
|
34. B(C 32,C 31) 1.3919 -0.003145 0.0040 1.3960 |
|
35. B(C 32,C 5) 1.4254 0.008356 -0.0151 1.4102 |
|
36. B(C 33,C 32) 1.4999 -0.003788 0.0060 1.5058 |
|
37. B(C 33,C 28) 1.5009 -0.000859 0.0018 1.5027 |
|
38. B(C 33,C 2) 1.5267 0.000465 -0.0005 1.5262 |
|
39. B(C 34,C 31) 1.4254 0.004325 -0.0093 1.4161 |
|
40. B(C 35,C 34) 1.4089 -0.001778 0.0031 1.4120 |
|
41. B(C 35,C 10) 1.4198 -0.002285 0.0042 1.4240 |
|
42. B(C 35,C 6) 1.4336 0.007434 -0.0121 1.4215 |
|
43. B(C 36,C 34) 1.4210 0.001284 -0.0024 1.4186 |
|
44. B(C 37,C 36) 1.4039 -0.000668 0.0004 1.4044 |
|
45. B(C 37,C 11) 1.4195 0.001204 -0.0019 1.4176 |
|
46. B(C 38,C 37) 1.4349 -0.000136 -0.0001 1.4348 |
|
47. B(C 38,C 14) 1.4054 0.000327 -0.0005 1.4049 |
|
48. B(C 39,C 38) 1.4148 -0.000244 0.0005 1.4153 |
|
49. B(C 39,C 17) 1.4089 0.000131 -0.0001 1.4088 |
|
50. B(C 40,C 39) 1.4298 0.000387 -0.0008 1.4290 |
|
51. B(C 40,C 20) 1.4295 0.001290 -0.0018 1.4277 |
|
52. B(C 41,C 40) 1.3939 -0.001332 0.0023 1.3962 |
|
53. B(C 41,C 36) 1.4260 0.000044 0.0001 1.4261 |
|
54. B(C 42,C 41) 1.4252 0.001544 -0.0026 1.4226 |
|
55. B(C 42,C 30) 1.3962 -0.001345 0.0020 1.3982 |
|
56. B(C 42,C 22) 1.4266 -0.000138 0.0001 1.4266 |
|
57. B(H 43,C 0) 1.0798 -0.000251 0.0006 1.0804 |
|
58. B(H 44,C 1) 1.0799 -0.000035 0.0001 1.0800 |
|
59. B(H 45,C 2) 1.1040 0.000115 -0.0004 1.1036 |
|
60. B(H 46,C 3) 1.0929 0.000314 -0.0007 1.0922 |
|
61. B(H 47,C 3) 1.0923 -0.000315 0.0007 1.0931 |
|
62. B(H 48,C 4) 1.0880 -0.001274 0.0032 1.0912 |
|
63. B(H 49,C 4) 1.0943 0.000259 -0.0002 1.0941 |
|
64. B(H 50,C 7) 1.0878 0.000226 -0.0002 1.0876 |
|
65. B(H 51,C 7) 1.0919 -0.000910 0.0022 1.0940 |
|
66. B(H 52,C 8) 1.0921 0.000280 -0.0006 1.0915 |
|
67. B(H 53,C 8) 1.0920 -0.000243 0.0007 1.0927 |
|
68. B(H 54,C 9) 1.0978 0.000302 -0.0008 1.0969 |
|
69. B(H 55,C 9) 1.0918 -0.000179 0.0005 1.0924 |
|
70. B(H 56,C 12) 1.0949 -0.000058 0.0002 1.0951 |
|
71. B(H 57,C 12) 1.0943 0.000100 -0.0002 1.0941 |
|
72. B(H 58,C 13) 1.0950 -0.000058 0.0001 1.0951 |
|
73. B(H 59,C 13) 1.0938 0.000074 -0.0001 1.0936 |
|
74. B(H 60,C 15) 1.0812 0.000016 -0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0807 -0.000042 0.0001 1.0808 |
|
76. B(H 62,C 18) 1.0959 -0.000050 0.0001 1.0960 |
|
77. B(H 63,C 18) 1.0922 0.000027 -0.0002 1.0921 |
|
78. B(H 64,C 19) 1.0964 0.000013 -0.0001 1.0963 |
|
79. B(H 65,C 19) 1.0918 -0.000047 0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0814 -0.000048 0.0001 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000001 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0807 -0.000079 0.0002 1.0809 |
|
83. B(H 69,C 26) 1.0805 -0.000143 0.0004 1.0809 |
|
84. B(H 70,C 33) 1.1042 -0.000321 0.0008 1.1051 |
|
85. A(C 1,C 0,C 27) 120.49 -0.001401 0.41 120.90 |
|
86. A(C 27,C 0,H 43) 117.58 0.000626 -0.19 117.39 |
|
87. A(C 1,C 0,H 43) 121.92 0.000786 -0.23 121.68 |
|
88. A(C 0,C 1,C 2) 119.72 -0.000020 0.22 119.94 |
|
89. A(C 0,C 1,H 44) 122.10 -0.000143 -0.05 122.05 |
|
90. A(C 2,C 1,H 44) 118.14 0.000151 -0.16 117.98 |
|
91. A(C 33,C 2,H 45) 104.21 -0.000482 0.65 104.87 |
|
92. A(C 3,C 2,C 33) 107.95 0.000349 -0.30 107.65 |
|
93. A(C 1,C 2,H 45) 107.76 0.000258 -0.06 107.71 |
|
94. A(C 1,C 2,C 33) 112.06 -0.000031 -0.26 111.80 |
|
95. A(C 1,C 2,C 3) 115.91 0.000762 -0.32 115.59 |
|
96. A(C 3,C 2,H 45) 108.25 -0.001039 0.44 108.69 |
|
97. A(C 2,C 3,C 4) 109.34 0.001664 -0.27 109.07 |
|
98. A(C 4,C 3,H 46) 111.46 -0.000543 -0.08 111.38 |
|
99. A(C 2,C 3,H 47) 110.21 0.000667 -0.54 109.67 |
|
100. A(C 4,C 3,H 47) 107.73 -0.000679 0.34 108.07 |
|
101. A(C 2,C 3,H 46) 110.19 -0.001402 0.57 110.76 |
|
102. A(H 46,C 3,H 47) 107.88 0.000303 -0.05 107.83 |
|
103. A(C 3,C 4,H 48) 111.87 0.000788 -0.84 111.02 |
|
104. A(C 3,C 4,H 49) 105.57 -0.002009 1.17 106.75 |
|
105. A(C 5,C 4,H 48) 111.56 0.002761 -1.63 109.93 |
|
106. A(C 3,C 4,C 5) 112.48 -0.000652 0.68 113.16 |
|
107. A(H 48,C 4,H 49) 108.10 0.000562 -0.22 107.88 |
|
108. A(C 5,C 4,H 49) 106.84 -0.001827 1.15 107.99 |
|
109. A(C 4,C 5,C 6) 119.17 -0.000039 -0.00 119.17 |
|
110. A(C 4,C 5,C 32) 119.38 -0.006172 1.30 120.68 |
|
111. A(C 6,C 5,C 32) 120.13 0.005606 -0.81 119.32 |
|
112. A(C 7,C 6,C 35) 114.09 -0.003545 1.02 115.11 |
|
113. A(C 5,C 6,C 35) 119.84 -0.000100 0.40 120.24 |
|
114. A(C 5,C 6,C 7) 125.02 0.003112 -0.96 124.06 |
|
115. A(C 6,C 7,H 51) 109.49 0.001702 -0.86 108.63 |
|
116. A(C 8,C 7,H 50) 110.48 -0.000925 0.47 110.95 |
|
117. A(C 6,C 7,H 50) 112.70 -0.000430 0.10 112.80 |
|
118. A(C 6,C 7,C 8) 107.21 -0.000513 0.53 107.73 |
|
119. A(H 50,C 7,H 51) 107.97 -0.000182 0.09 108.06 |
|
120. A(C 8,C 7,H 51) 108.93 0.000408 -0.34 108.59 |
|
121. A(C 7,C 8,C 9) 107.21 0.000669 -0.00 107.20 |
|
122. A(C 9,C 8,H 52) 110.38 -0.000974 0.35 110.73 |
|
123. A(C 7,C 8,H 52) 112.46 0.000157 -0.26 112.20 |
|
124. A(C 9,C 8,H 53) 110.22 0.000811 -0.46 109.76 |
|
125. A(H 52,C 8,H 53) 107.97 -0.000126 0.12 108.09 |
|
126. A(C 7,C 8,H 53) 108.59 -0.000506 0.23 108.82 |
|
127. A(C 8,C 9,H 55) 110.01 -0.000049 -0.14 109.86 |
|
128. A(C 10,C 9,H 55) 111.24 0.000750 -0.60 110.64 |
|
129. A(C 8,C 9,C 10) 110.97 0.000516 0.05 111.02 |
|
130. A(C 10,C 9,H 54) 108.52 -0.000676 0.38 108.91 |
|
131. A(C 8,C 9,H 54) 109.21 -0.000449 0.20 109.41 |
|
132. A(H 54,C 9,H 55) 106.76 -0.000151 0.14 106.91 |
|
133. A(C 11,C 10,C 35) 120.56 0.000533 0.00 120.56 |
|
134. A(C 9,C 10,C 35) 118.77 -0.001412 0.42 119.19 |
|
135. A(C 9,C 10,C 11) 120.66 0.000872 -0.42 120.24 |
|
136. A(C 10,C 11,C 37) 119.72 -0.001398 0.38 120.10 |
|
137. A(C 12,C 11,C 37) 121.73 0.001222 -0.29 121.44 |
|
138. A(C 10,C 11,C 12) 117.89 -0.000100 0.13 118.03 |
|
139. A(H 56,C 12,H 57) 106.25 -0.000017 0.00 106.25 |
|
140. A(C 13,C 12,H 57) 108.96 0.000200 -0.08 108.88 |
|
141. A(C 11,C 12,C 13) 117.06 -0.000079 -0.03 117.04 |
|
142. A(C 11,C 12,H 57) 107.73 0.000170 -0.11 107.63 |
|
143. A(C 13,C 12,H 56) 108.79 0.000100 0.01 108.80 |
|
144. A(C 11,C 12,H 56) 107.52 -0.000374 0.21 107.73 |
|
145. A(C 12,C 13,C 14) 115.73 -0.000506 0.11 115.84 |
|
146. A(H 58,C 13,H 59) 106.25 -0.000147 0.04 106.29 |
|
147. A(C 12,C 13,H 59) 108.85 0.000153 -0.01 108.84 |
|
148. A(C 14,C 13,H 59) 107.88 0.000164 -0.05 107.83 |
|
149. A(C 14,C 13,H 58) 107.70 0.000069 0.02 107.72 |
|
150. A(C 12,C 13,H 58) 109.99 0.000287 -0.11 109.89 |
|
151. A(C 13,C 14,C 15) 117.86 -0.000726 0.20 118.06 |
|
152. A(C 15,C 14,C 38) 119.80 0.000112 -0.03 119.77 |
|
153. A(C 13,C 14,C 38) 122.34 0.000615 -0.17 122.17 |
|
154. A(C 14,C 15,C 16) 121.16 0.000015 0.00 121.16 |
|
155. A(C 16,C 15,H 60) 119.49 0.000088 -0.03 119.46 |
|
156. A(C 14,C 15,H 60) 119.31 -0.000106 0.03 119.34 |
|
157. A(C 15,C 16,H 61) 119.64 0.000032 -0.02 119.62 |
|
158. A(C 17,C 16,H 61) 119.98 0.000087 -0.02 119.96 |
|
159. A(C 15,C 16,C 17) 120.38 -0.000118 0.03 120.42 |
|
160. A(C 18,C 17,C 39) 119.68 0.000285 -0.11 119.58 |
|
161. A(C 16,C 17,C 39) 119.51 0.000079 -0.02 119.49 |
|
162. A(C 16,C 17,C 18) 120.74 -0.000361 0.13 120.87 |
|
163. A(C 19,C 18,H 62) 109.37 0.000214 -0.15 109.22 |
|
164. A(C 19,C 18,H 63) 110.19 0.000001 0.06 110.25 |
|
165. A(H 62,C 18,H 63) 107.52 -0.000098 0.04 107.57 |
|
166. A(C 17,C 18,H 63) 109.81 0.000001 0.06 109.87 |
|
167. A(C 17,C 18,H 62) 108.66 0.000222 -0.13 108.53 |
|
168. A(C 17,C 18,C 19) 111.20 -0.000326 0.11 111.31 |
|
169. A(C 20,C 19,H 65) 110.02 -0.000048 0.01 110.03 |
|
170. A(C 20,C 19,H 64) 108.12 -0.000148 0.05 108.17 |
|
171. A(C 18,C 19,C 20) 111.46 0.000215 -0.07 111.38 |
|
172. A(C 18,C 19,H 64) 108.97 -0.000055 0.02 108.99 |
|
173. A(H 64,C 19,H 65) 107.61 0.000014 0.03 107.64 |
|
174. A(C 18,C 19,H 65) 110.55 0.000011 -0.03 110.52 |
|
175. A(C 19,C 20,C 21) 121.26 -0.000099 0.08 121.34 |
|
176. A(C 21,C 20,C 40) 119.75 -0.000474 0.13 119.88 |
|
177. A(C 19,C 20,C 40) 118.92 0.000571 -0.21 118.72 |
|
178. A(C 20,C 21,C 22) 121.79 -0.000075 0.03 121.82 |
|
179. A(C 22,C 21,H 66) 117.85 -0.000056 0.01 117.86 |
|
180. A(C 20,C 21,H 66) 120.36 0.000132 -0.04 120.32 |
|
181. A(C 21,C 22,C 23) 121.48 -0.000574 0.18 121.66 |
|
182. A(C 23,C 22,C 42) 119.83 -0.000042 -0.01 119.82 |
|
183. A(C 21,C 22,C 42) 118.69 0.000614 -0.17 118.52 |
|
184. A(C 22,C 23,C 24) 121.07 -0.000081 0.04 121.11 |
|
185. A(C 24,C 23,H 67) 119.40 0.000085 -0.03 119.37 |
|
186. A(C 22,C 23,H 67) 119.52 -0.000010 -0.00 119.52 |
|
187. A(C 23,C 24,C 29) 118.80 -0.000660 0.14 118.94 |
|
188. A(C 23,C 24,C 25) 122.33 0.000439 -0.04 122.30 |
|
189. A(C 25,C 24,C 29) 118.87 0.000220 -0.10 118.76 |
|
190. A(C 24,C 25,C 26) 120.90 0.000112 -0.02 120.88 |
|
191. A(C 26,C 25,H 68) 120.81 0.000069 -0.03 120.78 |
|
192. A(C 24,C 25,H 68) 118.29 -0.000181 0.05 118.34 |
|
193. A(C 25,C 26,C 27) 120.69 -0.000331 0.11 120.80 |
|
194. A(C 27,C 26,H 69) 118.48 -0.000185 0.04 118.52 |
|
195. A(C 25,C 26,H 69) 120.82 0.000518 -0.15 120.67 |
|
196. A(C 26,C 27,C 28) 119.34 0.000369 -0.06 119.27 |
|
197. A(C 0,C 27,C 28) 119.94 0.000421 -0.14 119.79 |
|
198. A(C 0,C 27,C 26) 120.55 -0.000780 0.21 120.76 |
|
199. A(C 29,C 28,C 33) 118.43 -0.001924 0.46 118.89 |
|
200. A(C 27,C 28,C 33) 120.20 0.001496 -0.39 119.81 |
|
201. A(C 27,C 28,C 29) 121.20 0.000499 -0.12 121.08 |
|
202. A(C 28,C 29,C 30) 120.75 0.000384 -0.11 120.63 |
|
203. A(C 24,C 29,C 30) 120.45 0.000531 -0.13 120.31 |
|
204. A(C 24,C 29,C 28) 118.71 -0.000953 0.28 118.99 |
|
205. A(C 31,C 30,C 42) 120.38 0.000451 -0.11 120.27 |
|
206. A(C 29,C 30,C 42) 119.24 0.000332 0.01 119.25 |
|
207. A(C 29,C 30,C 31) 119.87 -0.000836 0.17 120.03 |
|
208. A(C 32,C 31,C 34) 121.32 0.002951 -0.75 120.57 |
|
209. A(C 30,C 31,C 34) 117.88 -0.002048 0.54 118.42 |
|
210. A(C 30,C 31,C 32) 120.69 -0.000919 0.23 120.91 |
|
211. A(C 31,C 32,C 33) 119.02 0.001061 -0.13 118.89 |
|
212. A(C 5,C 32,C 33) 123.67 0.006527 -1.82 121.85 |
|
213. A(C 5,C 32,C 31) 116.90 -0.007873 2.25 119.15 |
|
214. A(C 28,C 33,C 32) 114.60 0.001991 -0.44 114.15 |
|
215. A(C 2,C 33,C 32) 108.73 -0.002161 0.93 109.66 |
|
216. A(C 2,C 33,C 28) 109.55 -0.001426 0.76 110.31 |
|
217. A(C 32,C 33,H 70) 106.98 -0.000666 0.07 107.05 |
|
218. A(C 28,C 33,H 70) 105.81 0.000346 -0.32 105.49 |
|
219. A(C 2,C 33,H 70) 111.14 0.002146 -1.11 110.03 |
|
220. A(C 35,C 34,C 36) 119.12 -0.001311 0.41 119.53 |
|
221. A(C 31,C 34,C 36) 121.06 -0.000266 -0.00 121.06 |
|
222. A(C 31,C 34,C 35) 119.82 0.001579 -0.41 119.41 |
|
223. A(C 10,C 35,C 34) 119.58 0.001735 -0.53 119.05 |
|
224. A(C 6,C 35,C 34) 117.45 -0.004322 1.21 118.65 |
|
225. A(C 6,C 35,C 10) 122.88 0.002545 -0.64 122.25 |
|
226. A(C 37,C 36,C 41) 119.80 -0.000803 0.20 120.00 |
|
227. A(C 34,C 36,C 41) 120.02 0.001176 -0.25 119.77 |
|
228. A(C 34,C 36,C 37) 120.18 -0.000378 0.05 120.23 |
|
229. A(C 36,C 37,C 38) 119.99 0.000986 -0.22 119.77 |
|
230. A(C 11,C 37,C 38) 120.18 -0.001625 0.38 120.56 |
|
231. A(C 11,C 37,C 36) 119.77 0.000660 -0.18 119.59 |
|
232. A(C 37,C 38,C 39) 119.70 -0.000379 0.09 119.79 |
|
233. A(C 14,C 38,C 39) 118.82 -0.000114 0.04 118.86 |
|
234. A(C 14,C 38,C 37) 121.48 0.000495 -0.13 121.35 |
|
235. A(C 38,C 39,C 40) 119.58 -0.000632 0.14 119.72 |
|
236. A(C 17,C 39,C 40) 120.37 0.000610 -0.13 120.25 |
|
237. A(C 17,C 39,C 38) 120.04 0.000023 -0.02 120.03 |
|
238. A(C 39,C 40,C 41) 120.14 0.000690 -0.18 119.96 |
|
239. A(C 20,C 40,C 41) 119.85 0.000559 -0.13 119.72 |
|
240. A(C 20,C 40,C 39) 119.97 -0.001253 0.32 120.29 |
|
241. A(C 40,C 41,C 42) 120.29 0.000160 -0.06 120.23 |
|
242. A(C 36,C 41,C 42) 119.08 -0.000303 0.09 119.17 |
|
243. A(C 36,C 41,C 40) 120.61 0.000135 -0.03 120.58 |
|
244. A(C 30,C 42,C 41) 121.26 0.000951 -0.25 121.01 |
|
245. A(C 22,C 42,C 41) 118.78 -0.000813 0.24 119.01 |
|
246. A(C 22,C 42,C 30) 119.92 -0.000148 0.02 119.94 |
|
247. D(C 2,C 1,C 0,C 27) -6.06 -0.000254 0.23 -5.82 |
|
248. D(H 44,C 1,C 0,C 27) 176.19 0.000112 0.07 176.26 |
|
249. D(H 44,C 1,C 0,H 43) -2.21 -0.000381 0.29 -1.93 |
|
250. D(C 2,C 1,C 0,H 43) 175.54 -0.000747 0.45 175.99 |
|
251. D(C 3,C 2,C 1,H 44) -20.55 0.001873 -1.64 -22.19 |
|
252. D(C 33,C 2,C 1,C 0) 37.10 0.001145 -0.87 36.23 |
|
253. D(C 33,C 2,C 1,H 44) -145.06 0.000787 -0.71 -145.77 |
|
254. D(H 45,C 2,C 1,H 44) 100.86 0.001232 -1.32 99.54 |
|
255. D(H 45,C 2,C 1,C 0) -76.98 0.001590 -1.48 -78.46 |
|
256. D(C 3,C 2,C 1,C 0) 161.61 0.002231 -1.80 159.81 |
|
257. D(H 46,C 3,C 2,C 33) 166.07 -0.001623 1.18 167.25 |
|
258. D(C 4,C 3,C 2,C 33) -71.10 -0.002116 1.28 -69.82 |
|
259. D(C 4,C 3,C 2,C 1) 162.30 -0.002951 2.15 164.45 |
|
260. D(H 47,C 3,C 2,C 33) 47.14 -0.001538 1.21 48.34 |
|
261. D(H 46,C 3,C 2,C 1) 39.47 -0.002459 2.05 41.52 |
|
262. D(H 47,C 3,C 2,H 45) 159.38 -0.002430 2.03 161.41 |
|
263. D(C 4,C 3,C 2,H 45) 41.15 -0.003008 2.10 43.25 |
|
264. D(H 47,C 3,C 2,C 1) -79.47 -0.002374 2.08 -77.39 |
|
265. D(H 46,C 3,C 2,H 45) -81.68 -0.002515 2.00 -79.68 |
|
266. D(H 48,C 4,C 3,C 2) -79.99 -0.001312 0.96 -79.03 |
|
267. D(C 5,C 4,C 3,C 2) 46.50 0.002527 -1.40 45.10 |
|
268. D(H 48,C 4,C 3,H 47) 160.24 -0.002663 1.56 161.80 |
|
269. D(H 49,C 4,C 3,C 2) 162.67 -0.001198 0.93 163.60 |
|
270. D(H 49,C 4,C 3,H 46) -75.26 -0.002188 1.42 -73.85 |
|
271. D(H 49,C 4,C 3,H 47) 42.90 -0.002548 1.53 44.43 |
|
272. D(C 5,C 4,C 3,H 46) 168.57 0.001537 -0.92 167.66 |
|
273. D(C 5,C 4,C 3,H 47) -73.26 0.001177 -0.81 -74.07 |
|
274. D(H 48,C 4,C 3,H 46) 42.08 -0.002302 1.44 43.53 |
|
275. D(C 6,C 5,C 4,H 48) -78.97 -0.000767 0.90 -78.07 |
|
276. D(C 6,C 5,C 4,H 49) 38.98 0.000327 0.45 39.43 |
|
277. D(C 6,C 5,C 4,C 3) 154.37 -0.003542 2.84 157.21 |
|
278. D(C 32,C 5,C 4,H 48) 114.17 0.001432 -1.26 112.91 |
|
279. D(C 32,C 5,C 4,H 49) -127.89 0.002526 -1.70 -129.59 |
|
280. D(C 32,C 5,C 4,C 3) -12.49 -0.001343 0.68 -11.80 |
|
281. D(C 35,C 6,C 5,C 4) 167.44 -0.003672 2.69 170.12 |
|
282. D(C 35,C 6,C 5,C 32) -25.80 -0.007471 5.17 -20.63 |
|
283. D(C 7,C 6,C 5,C 4) -0.13 -0.000104 0.08 -0.05 |
|
284. D(C 7,C 6,C 5,C 32) 166.63 -0.003903 2.56 169.20 |
|
285. D(H 51,C 7,C 6,C 35) 73.44 0.000081 0.23 73.66 |
|
286. D(H 50,C 7,C 6,C 5) 1.82 -0.002319 2.22 4.04 |
|
287. D(C 8,C 7,C 6,C 35) -44.60 -0.001032 0.80 -43.80 |
|
288. D(C 8,C 7,C 6,C 5) 123.60 -0.004095 3.21 126.81 |
|
289. D(H 51,C 7,C 6,C 5) -118.37 -0.002982 2.64 -115.73 |
|
290. D(H 50,C 7,C 6,C 35) -166.37 0.000744 -0.20 -166.57 |
|
291. D(H 53,C 8,C 7,H 51) -166.52 -0.000877 0.07 -166.45 |
|
292. D(H 53,C 8,C 7,H 50) 75.03 -0.000356 -0.11 74.92 |
|
293. D(H 52,C 8,C 7,H 51) 74.06 -0.000481 -0.08 73.98 |
|
294. D(H 52,C 8,C 7,C 6) -167.55 0.001471 -0.99 -168.54 |
|
295. D(H 52,C 8,C 7,H 50) -44.39 0.000040 -0.25 -44.65 |
|
296. D(C 9,C 8,C 7,H 51) -47.44 0.000184 -0.35 -47.80 |
|
297. D(H 53,C 8,C 7,C 6) -48.13 0.001075 -0.84 -48.97 |
|
298. D(C 9,C 8,C 7,H 50) -165.89 0.000705 -0.53 -166.42 |
|
299. D(C 9,C 8,C 7,C 6) 70.95 0.002136 -1.27 69.69 |
|
300. D(H 55,C 9,C 8,H 53) -59.44 -0.001442 1.03 -58.41 |
|
301. D(H 55,C 9,C 8,C 7) -177.46 -0.001668 1.01 -176.45 |
|
302. D(H 55,C 9,C 8,H 52) 59.74 -0.001699 1.11 60.85 |
|
303. D(H 54,C 9,C 8,H 52) -57.13 -0.001226 0.91 -56.22 |
|
304. D(H 54,C 9,C 8,H 53) -176.31 -0.000969 0.82 -175.48 |
|
305. D(C 10,C 9,C 8,H 53) 64.09 -0.000164 0.19 64.29 |
|
306. D(H 54,C 9,C 8,C 7) 65.67 -0.001195 0.80 66.47 |
|
307. D(C 10,C 9,C 8,H 52) -176.73 -0.000421 0.28 -176.45 |
|
308. D(C 10,C 9,C 8,C 7) -53.93 -0.000391 0.17 -53.76 |
|
309. D(C 11,C 10,C 9,C 8) -166.72 -0.001204 0.89 -165.83 |
|
310. D(C 11,C 10,C 9,H 54) 73.28 -0.000534 0.37 73.64 |
|
311. D(C 35,C 10,C 9,H 55) 134.99 -0.000814 0.50 135.50 |
|
312. D(C 35,C 10,C 9,C 8) 12.17 -0.001647 1.09 13.26 |
|
313. D(C 11,C 10,C 9,H 55) -43.89 -0.000370 0.30 -43.59 |
|
314. D(C 35,C 10,C 9,H 54) -107.84 -0.000977 0.57 -107.27 |
|
315. D(C 37,C 11,C 10,C 35) -12.51 -0.001276 1.10 -11.41 |
|
316. D(C 37,C 11,C 10,C 9) 166.36 -0.001749 1.32 167.67 |
|
317. D(C 12,C 11,C 10,C 35) 176.67 0.000499 -0.37 176.30 |
|
318. D(C 12,C 11,C 10,C 9) -4.47 0.000026 -0.16 -4.62 |
|
319. D(H 57,C 12,C 11,C 37) 132.68 0.000515 -0.27 132.42 |
|
320. D(H 57,C 12,C 11,C 10) -56.69 -0.001555 1.32 -55.37 |
|
321. D(H 56,C 12,C 11,C 37) -113.17 0.000394 -0.21 -113.38 |
|
322. D(H 56,C 12,C 11,C 10) 57.46 -0.001676 1.38 58.84 |
|
323. D(C 13,C 12,C 11,C 37) 9.56 0.000167 -0.05 9.51 |
|
324. D(C 13,C 12,C 11,C 10) -179.82 -0.001903 1.55 -178.27 |
|
325. D(H 59,C 13,C 12,H 56) -13.77 0.000164 -0.27 -14.04 |
|
326. D(H 58,C 13,C 12,H 57) -14.37 0.000234 -0.29 -14.66 |
|
327. D(H 58,C 13,C 12,H 56) -129.81 0.000093 -0.25 -130.05 |
|
328. D(H 58,C 13,C 12,C 11) 108.13 0.000568 -0.52 107.61 |
|
329. D(H 59,C 13,C 12,C 11) -135.84 0.000639 -0.54 -136.38 |
|
330. D(C 14,C 13,C 12,H 57) -136.68 0.000286 -0.31 -136.99 |
|
331. D(C 14,C 13,C 12,H 56) 107.88 0.000144 -0.27 107.61 |
|
332. D(H 59,C 13,C 12,H 57) 101.67 0.000305 -0.31 101.36 |
|
333. D(C 14,C 13,C 12,C 11) -14.19 0.000620 -0.54 -14.73 |
|
334. D(C 38,C 14,C 13,H 58) -112.97 -0.000923 0.81 -112.16 |
|
335. D(C 38,C 14,C 13,H 59) 132.72 -0.000868 0.79 133.50 |
|
336. D(C 15,C 14,C 13,H 58) 66.83 -0.000708 0.64 67.47 |
|
337. D(C 15,C 14,C 13,H 59) -47.48 -0.000653 0.61 -46.87 |
|
338. D(C 38,C 14,C 13,C 12) 10.55 -0.000848 0.76 11.31 |
|
339. D(C 15,C 14,C 13,C 12) -169.65 -0.000633 0.59 -169.06 |
|
340. D(H 60,C 15,C 14,C 38) 178.79 0.000025 -0.01 178.78 |
|
341. D(H 60,C 15,C 14,C 13) -1.02 -0.000185 0.16 -0.86 |
|
342. D(C 16,C 15,C 14,C 38) -3.35 -0.000065 0.06 -3.29 |
|
343. D(C 16,C 15,C 14,C 13) 176.85 -0.000275 0.22 177.07 |
|
344. D(H 61,C 16,C 15,C 14) -177.01 -0.000070 0.07 -176.94 |
|
345. D(C 17,C 16,C 15,H 60) -179.36 -0.000039 0.02 -179.34 |
|
346. D(C 17,C 16,C 15,C 14) 2.78 0.000055 -0.05 2.73 |
|
347. D(H 61,C 16,C 15,H 60) 0.85 -0.000164 0.14 0.99 |
|
348. D(C 39,C 17,C 16,H 61) -178.54 0.000107 -0.11 -178.65 |
|
349. D(C 39,C 17,C 16,C 15) 1.67 -0.000018 0.02 1.68 |
|
350. D(C 18,C 17,C 16,H 61) 4.32 0.000040 -0.01 4.32 |
|
351. D(C 18,C 17,C 16,C 15) -175.47 -0.000086 0.12 -175.35 |
|
352. D(H 63,C 18,C 17,C 39) 158.62 -0.000160 0.15 158.77 |
|
353. D(H 62,C 18,C 17,C 39) -84.03 -0.000149 0.16 -83.87 |
|
354. D(H 62,C 18,C 17,C 16) 93.10 -0.000087 0.06 93.16 |
|
355. D(H 63,C 18,C 17,C 16) -24.25 -0.000098 0.05 -24.20 |
|
356. D(C 19,C 18,C 17,C 39) 36.40 0.000057 -0.04 36.36 |
|
357. D(C 19,C 18,C 17,C 16) -146.47 0.000119 -0.14 -146.61 |
|
358. D(H 65,C 19,C 18,H 63) 66.19 0.000339 -0.29 65.91 |
|
359. D(H 65,C 19,C 18,C 17) -171.81 0.000120 -0.10 -171.90 |
|
360. D(H 64,C 19,C 18,H 63) -51.88 0.000349 -0.31 -52.19 |
|
361. D(H 64,C 19,C 18,H 62) -169.87 0.000339 -0.31 -170.18 |
|
362. D(H 64,C 19,C 18,C 17) 70.13 0.000130 -0.13 70.00 |
|
363. D(C 20,C 19,C 18,H 63) -171.11 0.000435 -0.34 -171.46 |
|
364. D(H 65,C 19,C 18,H 62) -51.80 0.000330 -0.29 -52.08 |
|
365. D(C 20,C 19,C 18,H 62) 70.90 0.000426 -0.35 70.55 |
|
366. D(C 20,C 19,C 18,C 17) -49.11 0.000216 -0.16 -49.27 |
|
367. D(C 40,C 20,C 19,H 65) 160.19 0.000084 0.04 160.23 |
|
368. D(C 40,C 20,C 19,H 64) -82.55 -0.000010 0.11 -82.44 |
|
369. D(C 40,C 20,C 19,C 18) 37.19 -0.000044 0.12 37.31 |
|
370. D(C 21,C 20,C 19,H 65) -22.69 0.000014 0.09 -22.60 |
|
371. D(C 21,C 20,C 19,H 64) 94.57 -0.000081 0.16 94.73 |
|
372. D(C 21,C 20,C 19,C 18) -145.69 -0.000114 0.17 -145.52 |
|
373. D(C 22,C 21,C 20,C 19) -175.33 -0.000315 0.22 -175.11 |
|
374. D(H 66,C 21,C 20,C 40) -178.92 -0.000239 0.19 -178.74 |
|
375. D(H 66,C 21,C 20,C 19) 3.98 -0.000198 0.15 4.13 |
|
376. D(C 22,C 21,C 20,C 40) 1.76 -0.000356 0.26 2.02 |
|
377. D(C 42,C 22,C 21,H 66) -172.79 0.000313 -0.27 -173.06 |
|
378. D(C 42,C 22,C 21,C 20) 6.54 0.000429 -0.34 6.20 |
|
379. D(C 23,C 22,C 21,H 66) 7.96 0.000525 -0.47 7.49 |
|
380. D(C 23,C 22,C 21,C 20) -172.71 0.000641 -0.55 -173.25 |
|
381. D(H 67,C 23,C 22,C 42) -178.38 -0.000112 0.09 -178.29 |
|
382. D(H 67,C 23,C 22,C 21) 0.85 -0.000321 0.30 1.15 |
|
383. D(C 24,C 23,C 22,C 42) 0.55 -0.000510 0.39 0.94 |
|
384. D(C 24,C 23,C 22,C 21) 179.79 -0.000719 0.60 180.38 |
|
385. D(C 29,C 24,C 23,H 67) -174.62 0.000236 -0.25 -174.87 |
|
386. D(C 29,C 24,C 23,C 22) 6.45 0.000635 -0.55 5.90 |
|
387. D(C 25,C 24,C 23,H 67) 5.69 0.000676 -0.62 5.07 |
|
388. D(C 25,C 24,C 23,C 22) -173.25 0.001075 -0.92 -174.17 |
|
389. D(H 68,C 25,C 24,C 29) 178.84 -0.000343 0.29 179.13 |
|
390. D(H 68,C 25,C 24,C 23) -1.46 -0.000786 0.66 -0.80 |
|
391. D(C 26,C 25,C 24,C 29) -1.07 -0.000621 0.48 -0.60 |
|
392. D(C 26,C 25,C 24,C 23) 178.62 -0.001064 0.85 179.47 |
|
393. D(H 69,C 26,C 25,H 68) 2.89 0.000532 -0.41 2.49 |
|
394. D(H 69,C 26,C 25,C 24) -177.19 0.000817 -0.60 -177.79 |
|
395. D(C 27,C 26,C 25,H 68) -175.78 0.000431 -0.38 -176.16 |
|
396. D(C 27,C 26,C 25,C 24) 4.14 0.000715 -0.58 3.56 |
|
397. D(C 28,C 27,C 26,H 69) 179.19 -0.000091 0.05 179.24 |
|
398. D(C 28,C 27,C 26,C 25) -2.11 0.000018 0.03 -2.09 |
|
399. D(C 0,C 27,C 26,H 69) -5.58 0.000070 0.04 -5.54 |
|
400. D(C 0,C 27,C 26,C 25) 173.12 0.000179 0.01 173.13 |
|
401. D(C 28,C 27,C 0,H 43) 166.19 0.000073 -0.01 166.18 |
|
402. D(C 28,C 27,C 0,C 1) -12.28 -0.000403 0.19 -12.08 |
|
403. D(C 26,C 27,C 0,H 43) -9.01 -0.000086 -0.01 -9.02 |
|
404. D(C 26,C 27,C 0,C 1) 172.51 -0.000562 0.20 172.72 |
|
405. D(C 33,C 28,C 27,C 26) 172.12 0.000081 -0.09 172.03 |
|
406. D(C 33,C 28,C 27,C 0) -3.14 -0.000021 -0.09 -3.24 |
|
407. D(C 29,C 28,C 27,C 26) -3.02 -0.000811 0.63 -2.39 |
|
408. D(C 29,C 28,C 27,C 0) -178.29 -0.000913 0.62 -177.66 |
|
409. D(C 30,C 29,C 28,C 33) 14.36 0.000479 -0.48 13.87 |
|
410. D(C 30,C 29,C 28,C 27) -170.42 0.001516 -1.22 -171.64 |
|
411. D(C 24,C 29,C 28,C 33) -169.25 -0.000200 0.04 -169.22 |
|
412. D(C 24,C 29,C 28,C 27) 5.98 0.000837 -0.70 5.27 |
|
413. D(C 30,C 29,C 24,C 25) 172.50 -0.000764 0.66 173.16 |
|
414. D(C 30,C 29,C 24,C 23) -7.20 -0.000341 0.30 -6.90 |
|
415. D(C 28,C 29,C 24,C 25) -3.90 -0.000082 0.14 -3.76 |
|
416. D(C 28,C 29,C 24,C 23) 176.39 0.000341 -0.22 176.18 |
|
417. D(C 42,C 30,C 29,C 28) 177.22 -0.000901 0.67 177.89 |
|
418. D(C 42,C 30,C 29,C 24) 0.89 -0.000157 0.12 1.02 |
|
419. D(C 31,C 30,C 29,C 28) 5.42 -0.000515 0.21 5.63 |
|
420. D(C 31,C 30,C 29,C 24) -170.90 0.000229 -0.34 -171.24 |
|
421. D(C 34,C 31,C 30,C 42) -4.81 -0.000208 0.09 -4.72 |
|
422. D(C 34,C 31,C 30,C 29) 166.90 -0.000609 0.57 167.46 |
|
423. D(C 32,C 31,C 30,C 42) 179.04 -0.000050 -0.19 178.85 |
|
424. D(C 32,C 31,C 30,C 29) -9.26 -0.000451 0.29 -8.97 |
|
425. D(C 33,C 32,C 31,C 34) 176.88 0.001048 -0.71 176.17 |
|
426. D(C 33,C 32,C 31,C 30) -7.10 0.000685 -0.36 -7.46 |
|
427. D(C 5,C 32,C 31,C 34) -10.22 -0.000928 1.32 -8.90 |
|
428. D(C 5,C 32,C 31,C 30) 165.80 -0.001291 1.67 167.47 |
|
429. D(C 33,C 32,C 5,C 6) -165.38 0.003011 -1.77 -167.15 |
|
430. D(C 33,C 32,C 5,C 4) 1.35 0.000017 0.56 1.91 |
|
431. D(C 31,C 32,C 5,C 6) 22.08 0.005581 -4.11 17.97 |
|
432. D(C 31,C 32,C 5,C 4) -171.19 0.002587 -1.78 -172.97 |
|
433. D(H 70,C 33,C 32,C 5) 96.25 0.002695 -2.20 94.05 |
|
434. D(C 28,C 33,C 32,C 31) 25.59 0.000590 -0.19 25.39 |
|
435. D(C 28,C 33,C 32,C 5) -146.80 0.003824 -2.81 -149.61 |
|
436. D(C 2,C 33,C 32,C 5) -23.86 0.001707 -1.43 -25.29 |
|
437. D(H 70,C 33,C 28,C 29) 88.38 -0.000302 0.17 88.55 |
|
438. D(H 70,C 33,C 28,C 27) -86.89 -0.001281 0.89 -86.00 |
|
439. D(C 32,C 33,C 28,C 29) -29.23 -0.000824 0.55 -28.68 |
|
440. D(C 32,C 33,C 28,C 27) 155.49 -0.001802 1.27 156.76 |
|
441. D(C 2,C 33,C 28,C 29) -151.73 0.001685 -0.92 -152.65 |
|
442. D(C 2,C 33,C 28,C 27) 32.99 0.000707 -0.20 32.79 |
|
443. D(H 70,C 33,C 2,H 45) -175.22 -0.000034 0.29 -174.94 |
|
444. D(H 70,C 33,C 2,C 3) -60.29 -0.001293 0.97 -59.31 |
|
445. D(H 70,C 33,C 2,C 1) 68.53 -0.000046 0.10 68.64 |
|
446. D(C 32,C 33,C 2,H 45) -57.72 -0.000918 0.30 -57.42 |
|
447. D(C 32,C 33,C 2,C 3) 57.21 -0.002177 0.99 58.20 |
|
448. D(C 2,C 33,C 32,C 31) 148.54 -0.001528 1.18 149.72 |
|
449. D(C 32,C 33,C 2,C 1) -173.97 -0.000930 0.12 -173.85 |
|
450. D(C 28,C 33,C 2,H 45) 68.21 -0.000855 0.86 69.07 |
|
451. D(C 28,C 33,C 2,C 3) -176.86 -0.002114 1.54 -175.31 |
|
452. D(H 70,C 33,C 32,C 31) -91.36 -0.000539 0.41 -90.94 |
|
453. D(C 28,C 33,C 2,C 1) -48.04 -0.000867 0.67 -47.36 |
|
454. D(C 36,C 34,C 31,C 32) -177.02 0.000098 0.05 -176.97 |
|
455. D(C 36,C 34,C 31,C 30) 6.85 0.000416 -0.28 6.57 |
|
456. D(C 35,C 34,C 31,C 32) 2.32 0.000244 0.01 2.34 |
|
457. D(C 35,C 34,C 31,C 30) -173.81 0.000561 -0.31 -174.12 |
|
458. D(C 10,C 35,C 34,C 31) 178.21 0.000711 -0.44 177.77 |
|
459. D(C 6,C 35,C 34,C 36) 174.22 0.000157 0.29 174.51 |
|
460. D(C 6,C 35,C 34,C 31) -5.13 0.000007 0.33 -4.80 |
|
461. D(C 34,C 35,C 10,C 11) 10.49 0.000088 -0.14 10.34 |
|
462. D(C 34,C 35,C 10,C 9) -168.40 0.000527 -0.34 -168.74 |
|
463. D(C 6,C 35,C 10,C 11) -165.99 0.001072 -1.04 -167.03 |
|
464. D(C 6,C 35,C 10,C 9) 15.13 0.001511 -1.24 13.89 |
|
465. D(C 34,C 35,C 6,C 7) -174.25 0.000796 -0.66 -174.91 |
|
466. D(C 34,C 35,C 6,C 5) 16.88 0.003240 -2.73 14.15 |
|
467. D(C 10,C 35,C 6,C 7) 2.29 0.000027 0.15 2.44 |
|
468. D(C 10,C 35,C 34,C 36) -2.44 0.000860 -0.48 -2.92 |
|
469. D(C 10,C 35,C 6,C 5) -166.58 0.002471 -1.93 -168.50 |
|
470. D(C 41,C 36,C 34,C 35) 176.19 -0.000919 0.55 176.74 |
|
471. D(C 41,C 36,C 34,C 31) -4.46 -0.000755 0.51 -3.95 |
|
472. D(C 37,C 36,C 34,C 35) -3.33 -0.000194 0.04 -3.29 |
|
473. D(C 37,C 36,C 34,C 31) 176.01 -0.000031 -0.00 176.01 |
|
474. D(C 38,C 37,C 36,C 34) 178.41 -0.000828 0.62 179.03 |
|
475. D(C 11,C 37,C 36,C 41) -178.15 -0.000539 0.49 -177.66 |
|
476. D(C 11,C 37,C 36,C 34) 1.37 -0.001252 0.99 2.37 |
|
477. D(C 38,C 37,C 11,C 12) 0.00 -0.000547 0.41 0.41 |
|
478. D(C 38,C 37,C 11,C 10) -170.46 0.001436 -1.17 -171.63 |
|
479. D(C 36,C 37,C 11,C 12) 177.03 -0.000043 0.02 177.05 |
|
480. D(C 38,C 37,C 36,C 41) -1.12 -0.000114 0.12 -1.00 |
|
481. D(C 36,C 37,C 11,C 10) 6.57 0.001940 -1.56 5.01 |
|
482. D(C 39,C 38,C 37,C 36) -2.00 0.000003 -0.03 -2.03 |
|
483. D(C 39,C 38,C 37,C 11) 175.02 0.000498 -0.42 174.61 |
|
484. D(C 14,C 38,C 37,C 36) 178.44 -0.000269 0.21 178.65 |
|
485. D(C 14,C 38,C 37,C 11) -4.54 0.000226 -0.18 -4.72 |
|
486. D(C 39,C 38,C 14,C 15) -0.49 0.000031 -0.02 -0.52 |
|
487. D(C 39,C 38,C 14,C 13) 179.31 0.000248 -0.20 179.11 |
|
488. D(C 37,C 38,C 14,C 15) 179.07 0.000300 -0.26 178.81 |
|
489. D(C 37,C 38,C 14,C 13) -1.13 0.000517 -0.43 -1.56 |
|
490. D(C 40,C 39,C 38,C 14) -175.56 0.000269 -0.25 -175.81 |
|
491. D(C 17,C 39,C 38,C 37) -174.70 -0.000263 0.22 -174.48 |
|
492. D(C 17,C 39,C 38,C 14) 4.87 0.000005 -0.01 4.86 |
|
493. D(C 40,C 39,C 17,C 18) -7.87 -0.000231 0.17 -7.70 |
|
494. D(C 40,C 39,C 17,C 16) 174.96 -0.000279 0.26 175.22 |
|
495. D(C 38,C 39,C 17,C 18) 171.70 0.000030 -0.08 171.62 |
|
496. D(C 40,C 39,C 38,C 37) 4.87 0.000001 -0.03 4.84 |
|
497. D(C 38,C 39,C 17,C 16) -5.47 -0.000017 0.01 -5.46 |
|
498. D(C 41,C 40,C 20,C 21) -7.96 -0.000037 0.03 -7.93 |
|
499. D(C 41,C 40,C 20,C 19) 169.20 -0.000096 0.08 169.28 |
|
500. D(C 39,C 40,C 20,C 21) 174.16 0.000099 -0.11 174.05 |
|
501. D(C 39,C 40,C 20,C 19) -8.68 0.000040 -0.06 -8.74 |
|
502. D(C 41,C 40,C 39,C 38) -4.67 0.000016 0.01 -4.67 |
|
503. D(C 41,C 40,C 39,C 17) 174.90 0.000279 -0.24 174.66 |
|
504. D(C 20,C 40,C 39,C 38) 173.20 -0.000124 0.14 173.34 |
|
505. D(C 20,C 40,C 39,C 17) -7.23 0.000139 -0.10 -7.34 |
|
506. D(C 42,C 41,C 40,C 39) -176.44 0.000175 -0.10 -176.54 |
|
507. D(C 42,C 41,C 40,C 20) 5.68 0.000353 -0.24 5.44 |
|
508. D(C 36,C 41,C 40,C 39) 1.56 -0.000120 0.09 1.65 |
|
509. D(C 36,C 41,C 40,C 20) -176.32 0.000058 -0.06 -176.37 |
|
510. D(C 42,C 41,C 36,C 37) 179.37 -0.000106 0.03 179.40 |
|
511. D(C 42,C 41,C 36,C 34) -0.16 0.000614 -0.47 -0.63 |
|
512. D(C 40,C 41,C 36,C 37) 1.34 0.000175 -0.15 1.19 |
|
513. D(C 40,C 41,C 36,C 34) -178.18 0.000895 -0.65 -178.84 |
|
514. D(C 30,C 42,C 41,C 36) 2.18 -0.000316 0.27 2.45 |
|
515. D(C 22,C 42,C 41,C 40) 2.61 -0.000298 0.17 2.78 |
|
516. D(C 22,C 42,C 41,C 36) -175.42 -0.000017 -0.01 -175.44 |
|
517. D(C 41,C 42,C 30,C 31) 0.36 0.000201 -0.10 0.25 |
|
518. D(C 41,C 42,C 30,C 29) -171.40 0.000696 -0.59 -171.99 |
|
519. D(C 22,C 42,C 30,C 31) 177.93 -0.000117 0.19 178.12 |
|
520. D(C 22,C 42,C 30,C 29) 6.18 0.000378 -0.30 5.87 |
|
521. D(C 41,C 42,C 22,C 23) 170.63 -0.000296 0.32 170.95 |
|
522. D(C 41,C 42,C 22,C 21) -8.62 -0.000083 0.11 -8.51 |
|
523. D(C 30,C 42,C 22,C 23) -7.00 -0.000028 0.05 -6.95 |
|
524. D(C 30,C 42,C 41,C 40) -179.79 -0.000598 0.45 -179.34 |
|
525. D(C 30,C 42,C 22,C 21) 173.74 0.000184 -0.16 173.59 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 52 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.887648 -2.302858 4.577050 |
|
C 5.800293 -1.996096 3.284592 |
|
C 6.973754 -1.393485 2.579102 |
|
C 6.963018 -1.517834 1.065555 |
|
C 7.981195 -0.549444 0.480049 |
|
C 9.312484 -0.569117 1.211832 |
|
C 10.450621 -0.136383 0.553988 |
|
C 10.466224 0.362417 -0.863664 |
|
C 11.134995 1.729064 -0.865696 |
|
C 12.608472 1.509138 -0.562517 |
|
C 12.786261 0.717383 0.706304 |
|
C 14.018596 0.653671 1.317966 |
|
C 15.185007 1.303755 0.626433 |
|
C 16.551057 1.184679 1.305859 |
|
C 16.532287 0.739096 2.738150 |
|
C 17.700393 0.835081 3.462068 |
|
C 17.741216 0.497186 4.810882 |
|
C 16.622622 0.004690 5.438960 |
|
C 16.624602 -0.265662 6.915152 |
|
C 15.746640 -1.461711 7.260057 |
|
C 14.394359 -1.349556 6.621403 |
|
C 13.279578 -1.813778 7.241838 |
|
C 12.009508 -1.805840 6.604965 |
|
C 10.852390 -2.150766 7.285268 |
|
C 9.611235 -2.146863 6.645763 |
|
C 8.401557 -2.376579 7.342085 |
|
C 7.206375 -2.355660 6.691445 |
|
C 7.148132 -2.178031 5.290293 |
|
C 8.320082 -1.981023 4.584566 |
|
C 9.559314 -1.904867 5.243765 |
|
C 10.728182 -1.529211 4.540191 |
|
C 10.637324 -1.102908 3.164547 |
|
C 9.443400 -1.228101 2.451759 |
|
C 8.294498 -1.970144 3.081760 |
|
C 11.766288 -0.483536 2.574966 |
|
C 11.661508 0.053677 1.273464 |
|
C 13.003199 -0.407173 3.265128 |
|
C 14.133394 0.136004 2.632745 |
|
C 15.374254 0.227613 3.347259 |
|
C 15.440372 -0.190051 4.697919 |
|
C 14.299394 -0.795808 5.308929 |
|
C 13.096669 -0.884852 4.605562 |
|
C 11.937570 -1.419798 5.233455 |
|
H 5.039022 -2.679396 5.129588 |
|
H 4.888975 -2.137408 2.722425 |
|
H 7.012568 -0.323247 2.845566 |
|
H 5.962436 -1.331744 0.669065 |
|
H 7.254214 -2.531162 0.777188 |
|
H 7.585171 0.467027 0.455121 |
|
H 8.159588 -0.866545 -0.551818 |
|
H 9.472595 0.414921 -1.302826 |
|
H 11.068605 -0.321771 -1.468555 |
|
H 11.009762 2.248243 -1.817559 |
|
H 10.684181 2.343173 -0.082385 |
|
H 13.073435 0.961332 -1.391350 |
|
H 13.120322 2.471510 -0.490972 |
|
H 14.946789 2.364745 0.496620 |
|
H 15.251917 0.879548 -0.379871 |
|
H 17.184982 0.487350 0.748087 |
|
H 17.052295 2.155756 1.263811 |
|
H 18.592570 1.211124 2.980791 |
|
H 18.658543 0.628911 5.367093 |
|
H 16.244009 0.622526 7.432448 |
|
H 17.646833 -0.435250 7.260027 |
|
H 16.225736 -2.374935 6.888076 |
|
H 15.642012 -1.560305 8.342359 |
|
H 13.339869 -2.216056 8.243981 |
|
H 10.908689 -2.415835 8.331993 |
|
H 8.450070 -2.573697 8.403713 |
|
H 6.281438 -2.496283 7.232715 |
|
H 8.386095 -3.028363 2.776873 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.126043 -4.351770 8.649371 |
|
1 C 6.0000 0 12.011 10.960965 -3.772075 6.206979 |
|
2 C 6.0000 0 12.011 13.178485 -2.633305 4.873796 |
|
3 C 6.0000 0 12.011 13.158197 -2.868290 2.013607 |
|
4 C 6.0000 0 12.011 15.082272 -1.038299 0.907161 |
|
5 C 6.0000 0 12.011 17.598045 -1.075474 2.290031 |
|
6 C 6.0000 0 12.011 19.748812 -0.257726 1.046886 |
|
7 C 6.0000 0 12.011 19.778297 0.684869 -1.632089 |
|
8 C 6.0000 0 12.011 21.042092 3.267458 -1.635928 |
|
9 C 6.0000 0 12.011 23.826559 2.851858 -1.063004 |
|
10 C 6.0000 0 12.011 24.162531 1.355657 1.334722 |
|
11 C 6.0000 0 12.011 26.491307 1.235259 2.490594 |
|
12 C 6.0000 0 12.011 28.695504 2.463739 1.183786 |
|
13 C 6.0000 0 12.011 31.276965 2.238719 2.467717 |
|
14 C 6.0000 0 12.011 31.241495 1.396688 5.174353 |
|
15 C 6.0000 0 12.011 33.448896 1.578074 6.542361 |
|
16 C 6.0000 0 12.011 33.526039 0.939545 9.091250 |
|
17 C 6.0000 0 12.011 31.412204 0.008862 10.278144 |
|
18 C 6.0000 0 12.011 31.415945 -0.502028 13.067744 |
|
19 C 6.0000 0 12.011 29.756836 -2.762233 13.719519 |
|
20 C 6.0000 0 12.011 27.201397 -2.550291 12.512638 |
|
21 C 6.0000 0 12.011 25.094766 -3.427543 13.685090 |
|
22 C 6.0000 0 12.011 22.694682 -3.412542 12.481575 |
|
23 C 6.0000 0 12.011 20.508045 -4.064358 13.767162 |
|
24 C 6.0000 0 12.011 18.162602 -4.056982 12.558673 |
|
25 C 6.0000 0 12.011 15.876643 -4.491084 13.874530 |
|
26 C 6.0000 0 12.011 13.618074 -4.451552 12.644999 |
|
27 C 6.0000 0 12.011 13.508011 -4.115882 9.997204 |
|
28 C 6.0000 0 12.011 15.722676 -3.743591 8.663575 |
|
29 C 6.0000 0 12.011 18.064485 -3.599677 9.909280 |
|
30 C 6.0000 0 12.011 20.273326 -2.889789 8.579717 |
|
31 C 6.0000 0 12.011 20.101630 -2.084194 5.980126 |
|
32 C 6.0000 0 12.011 17.845440 -2.320774 4.633153 |
|
33 C 6.0000 0 12.011 15.674330 -3.723033 5.823683 |
|
34 C 6.0000 0 12.011 22.235063 -0.913751 4.865980 |
|
35 C 6.0000 0 12.011 22.037056 0.101434 2.406498 |
|
36 C 6.0000 0 12.011 24.572485 -0.769446 6.170197 |
|
37 C 6.0000 0 12.011 26.708244 0.257010 4.975168 |
|
38 C 6.0000 0 12.011 29.053129 0.430126 6.325403 |
|
39 C 6.0000 0 12.011 29.178075 -0.359145 8.877780 |
|
40 C 6.0000 0 12.011 27.021939 -1.503859 10.032421 |
|
41 C 6.0000 0 12.011 24.749118 -1.672127 8.703250 |
|
42 C 6.0000 0 12.011 22.558738 -2.683029 9.889797 |
|
43 H 1.0000 0 1.008 9.522372 -5.063324 9.693516 |
|
44 H 1.0000 0 1.008 9.238823 -4.039115 5.144638 |
|
45 H 1.0000 0 1.008 13.251833 -0.610848 5.377340 |
|
46 H 1.0000 0 1.008 11.267370 -2.516632 1.264350 |
|
47 H 1.0000 0 1.008 13.708477 -4.783203 1.468673 |
|
48 H 1.0000 0 1.008 14.333896 0.882553 0.860054 |
|
49 H 1.0000 0 1.008 15.419386 -1.637532 -1.042785 |
|
50 H 1.0000 0 1.008 17.900611 0.784087 -2.461984 |
|
51 H 1.0000 0 1.008 20.916632 -0.608058 -2.775167 |
|
52 H 1.0000 0 1.008 20.805436 4.248564 -3.434690 |
|
53 H 1.0000 0 1.008 20.190175 4.427954 -0.155686 |
|
54 H 1.0000 0 1.008 24.705212 1.816655 -2.629271 |
|
55 H 1.0000 0 1.008 24.793815 4.670476 -0.927803 |
|
56 H 1.0000 0 1.008 28.245338 4.468721 0.938477 |
|
57 H 1.0000 0 1.008 28.821947 1.662104 -0.717851 |
|
58 H 1.0000 0 1.008 32.474910 0.920959 1.413680 |
|
59 H 1.0000 0 1.008 32.224168 4.073788 2.388257 |
|
60 H 1.0000 0 1.008 35.134865 2.288693 5.632879 |
|
61 H 1.0000 0 1.008 35.259537 1.188469 10.142335 |
|
62 H 1.0000 0 1.008 30.696729 1.176403 14.045292 |
|
63 H 1.0000 0 1.008 33.347681 -0.822504 13.719463 |
|
64 H 1.0000 0 1.008 30.662197 -4.487977 13.016578 |
|
65 H 1.0000 0 1.008 29.559119 -2.948550 15.764773 |
|
66 H 1.0000 0 1.008 25.208699 -4.187739 15.578866 |
|
67 H 1.0000 0 1.008 20.614435 -4.565267 15.745185 |
|
68 H 1.0000 0 1.008 15.968318 -4.863583 15.880717 |
|
69 H 1.0000 0 1.008 11.870198 -4.717290 13.667850 |
|
70 H 1.0000 0 1.008 15.847423 -5.722776 5.247530 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:53.919 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.56565160139531 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.4955438 -0.108496E+03 0.125E-01 1.50 0.0 T |
|
2 -108.4955548 -0.110539E-04 0.743E-02 1.50 1.0 T |
|
3 -108.4955068 0.480287E-04 0.229E-02 1.50 1.0 T |
|
4 -108.4955584 -0.516332E-04 0.536E-03 1.50 2.2 T |
|
5 -108.4955608 -0.237827E-05 0.179E-03 1.50 6.6 T |
|
6 -108.4955609 -0.146458E-06 0.887E-04 1.50 13.4 T |
|
7 -108.4955609 -0.791704E-08 0.415E-04 1.50 28.6 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6497606 -17.6809 |
|
... ... ... ... |
|
94 2.0000 -0.3841779 -10.4540 |
|
95 2.0000 -0.3818940 -10.3919 |
|
96 2.0000 -0.3806800 -10.3588 |
|
97 2.0000 -0.3711662 -10.0999 |
|
98 2.0000 -0.3659083 -9.9569 |
|
99 2.0000 -0.3620461 -9.8518 |
|
100 2.0000 -0.3346201 -9.1055 (HOMO) |
|
101 -0.2796235 -7.6089 (LUMO) |
|
102 -0.2453740 -6.6770 |
|
103 -0.2395874 -6.5195 |
|
104 -0.2290041 -6.2315 |
|
105 -0.2190925 -5.9618 |
|
... ... ... |
|
200 0.7595459 20.6683 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0549966 Eh 1.4965 eV |
|
Fermi-level -0.3071218 Eh -8.3572 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.141 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.430%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.144%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.248%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.311%) |
|
iterations ... 0 min, 0.044 sec ( 31.067%) |
|
molecular gradient ... 0 min, 0.074 sec ( 52.174%) |
|
printout ... 0 min, 0.001 sec ( 0.616%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.566934433680 Eh :: |
|
:: gradient norm 0.041344290110 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.496533904859 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.495560947735 Eh :: |
|
:: -> isotropic ES 0.005602534692 Eh :: |
|
:: -> anisotropic ES 0.012077698427 Eh :: |
|
:: -> anisotropic XC 0.046870467014 Eh :: |
|
:: -> dispersion -0.113207160287 Eh :: |
|
:: repulsion energy 1.928856208912 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.566934433680 Eh | |
|
| GRADIENT NORM 0.041344290110 Eh/α | |
|
| HOMO-LUMO GAP 1.496533904859 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:54.089 |
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------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.170 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.169 sec |
|
* ratio c/w: 0.997 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.566934433680 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
|
|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
|
Copying old internal coords+grads .... done |
|
Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.566934434 Eh |
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Current gradient norm .... 0.041344290 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.860728945 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.009887331 0.006321351 0.012931499 0.014256744 0.015379576 |
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Length of the computed step .... 0.591433040 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.009887 |
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iter: 1 x= -0.019596 g= 26.757856 f(x)= 0.259793 |
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iter: 2 x= -0.029307 g= 10.139427 f(x)= 0.098464 |
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iter: 3 x= -0.035131 g= 4.984970 f(x)= 0.029032 |
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iter: 4 x= -0.036458 g= 3.505248 f(x)= 0.004652 |
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iter: 5 x= -0.036510 g= 3.253892 f(x)= 0.000170 |
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iter: 6 x= -0.036511 g= 3.244526 f(x)= 0.000000 |
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iter: 7 x= -0.036511 g= 3.244512 f(x)= 0.000000 |
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iter: 8 x= -0.036511 g= 3.244512 f(x)= 0.000000 |
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The output lambda is .... -0.036511 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0325755900 RMS(Int)= 0.2738428309 |
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Iter 1: RMS(Cart)= 0.0007635281 RMS(Int)= 0.0002154346 |
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Iter 2: RMS(Cart)= 0.0000240556 RMS(Int)= 0.0000110509 |
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Iter 3: RMS(Cart)= 0.0000012681 RMS(Int)= 0.0000003620 |
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Iter 4: RMS(Cart)= 0.0000000481 RMS(Int)= 0.0000000219 |
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done |
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Storing new coordinates .... done |
|
|
|
.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0070185357 0.0000050000 NO |
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RMS gradient 0.0008046206 0.0001000000 NO |
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MAX gradient 0.0052203878 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0915764611 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0080 Max(Angles) 1.46 |
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Max(Dihed) 5.25 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3312 -0.000374 0.0002 1.3314 |
|
2. B(C 2,C 1) 1.4960 -0.000358 0.0013 1.4972 |
|
3. B(C 3,C 2) 1.5187 -0.000172 0.0009 1.5196 |
|
4. B(C 4,C 3) 1.5223 -0.000007 0.0004 1.5226 |
|
5. B(C 5,C 4) 1.5193 0.001044 -0.0050 1.5143 |
|
6. B(C 6,C 5) 1.3840 -0.002841 0.0080 1.3919 |
|
7. B(C 7,C 6) 1.5029 -0.000822 -0.0004 1.5026 |
|
8. B(C 8,C 7) 1.5215 -0.000175 -0.0000 1.5215 |
|
9. B(C 9,C 8) 1.5203 -0.000235 0.0002 1.5206 |
|
10. B(C 10,C 9) 1.5061 0.000133 -0.0005 1.5056 |
|
11. B(C 11,C 10) 1.3773 0.000586 -0.0004 1.3769 |
|
12. B(C 12,C 11) 1.5038 -0.000245 0.0004 1.5042 |
|
13. B(C 13,C 12) 1.5303 -0.000062 0.0002 1.5305 |
|
14. B(C 14,C 13) 1.5001 0.000091 -0.0002 1.4999 |
|
15. B(C 15,C 14) 1.3776 0.000047 -0.0001 1.3774 |
|
16. B(C 16,C 15) 1.3911 -0.000085 0.0002 1.3913 |
|
17. B(C 17,C 16) 1.3741 -0.000070 -0.0001 1.3741 |
|
18. B(C 18,C 17) 1.5007 0.000055 -0.0001 1.5006 |
|
19. B(C 19,C 18) 1.5233 0.000140 -0.0001 1.5231 |
|
20. B(C 20,C 19) 1.4997 -0.000084 0.0002 1.4999 |
|
21. B(C 21,C 20) 1.3576 -0.000285 0.0004 1.3580 |
|
22. B(C 22,C 21) 1.4208 0.000022 -0.0003 1.4205 |
|
23. B(C 23,C 22) 1.3859 -0.000209 0.0003 1.3862 |
|
24. B(C 24,C 23) 1.3962 -0.000209 0.0003 1.3966 |
|
25. B(C 25,C 24) 1.4146 -0.000064 -0.0002 1.4144 |
|
26. B(C 26,C 25) 1.3610 -0.000700 0.0009 1.3619 |
|
27. B(C 27,C 26) 1.4136 0.000473 -0.0010 1.4126 |
|
28. B(C 27,C 0) 1.4537 0.000338 -0.0011 1.4526 |
|
29. B(C 28,C 27) 1.3821 -0.000750 0.0015 1.3837 |
|
30. B(C 29,C 28) 1.4057 0.000424 -0.0020 1.4037 |
|
31. B(C 29,C 24) 1.4237 0.000078 -0.0001 1.4236 |
|
32. B(C 30,C 29) 1.4151 -0.000317 0.0011 1.4161 |
|
33. B(C 31,C 30) 1.4430 0.000922 -0.0042 1.4389 |
|
34. B(C 32,C 31) 1.3961 -0.000293 0.0010 1.3972 |
|
35. B(C 32,C 5) 1.4103 0.002115 -0.0077 1.4026 |
|
36. B(C 33,C 32) 1.5058 -0.001323 0.0027 1.5085 |
|
37. B(C 33,C 28) 1.5031 -0.000180 0.0000 1.5031 |
|
38. B(C 33,C 2) 1.5263 0.000330 -0.0004 1.5259 |
|
39. B(C 34,C 31) 1.4163 -0.000432 -0.0022 1.4141 |
|
40. B(C 35,C 34) 1.4119 -0.000447 0.0018 1.4137 |
|
41. B(C 35,C 10) 1.4238 -0.001257 0.0033 1.4271 |
|
42. B(C 35,C 6) 1.4213 0.002976 -0.0070 1.4143 |
|
43. B(C 36,C 34) 1.4185 0.000133 -0.0006 1.4179 |
|
44. B(C 37,C 36) 1.4044 -0.000133 -0.0000 1.4044 |
|
45. B(C 37,C 11) 1.4177 -0.000047 -0.0005 1.4172 |
|
46. B(C 38,C 37) 1.4348 0.000346 -0.0007 1.4341 |
|
47. B(C 38,C 14) 1.4049 -0.000207 0.0002 1.4051 |
|
48. B(C 39,C 38) 1.4153 0.000151 -0.0002 1.4151 |
|
49. B(C 39,C 17) 1.4088 -0.000185 0.0004 1.4092 |
|
50. B(C 40,C 39) 1.4290 0.000057 -0.0004 1.4286 |
|
51. B(C 40,C 20) 1.4277 0.000401 -0.0008 1.4269 |
|
52. B(C 41,C 40) 1.3961 -0.000464 0.0014 1.3975 |
|
53. B(C 41,C 36) 1.4261 -0.000147 0.0004 1.4265 |
|
54. B(C 42,C 41) 1.4226 -0.000205 -0.0004 1.4223 |
|
55. B(C 42,C 30) 1.3983 -0.000402 0.0009 1.3992 |
|
56. B(C 42,C 22) 1.4266 -0.000158 0.0003 1.4269 |
|
57. B(H 43,C 0) 1.0804 -0.000126 0.0004 1.0808 |
|
58. B(H 44,C 1) 1.0800 0.000003 0.0001 1.0801 |
|
59. B(H 45,C 2) 1.1036 0.000037 -0.0003 1.1033 |
|
60. B(H 46,C 3) 1.0922 0.000098 -0.0003 1.0919 |
|
61. B(H 47,C 3) 1.0931 -0.000145 0.0005 1.0935 |
|
62. B(H 48,C 4) 1.0912 -0.000756 0.0026 1.0937 |
|
63. B(H 49,C 4) 1.0941 0.000626 -0.0011 1.0931 |
|
64. B(H 50,C 7) 1.0876 0.000468 -0.0009 1.0867 |
|
65. B(H 51,C 7) 1.0940 -0.000418 0.0015 1.0955 |
|
66. B(H 52,C 8) 1.0915 0.000060 -0.0003 1.0912 |
|
67. B(H 53,C 8) 1.0927 0.000016 0.0002 1.0929 |
|
68. B(H 54,C 9) 1.0969 0.000032 -0.0004 1.0966 |
|
69. B(H 55,C 9) 1.0924 -0.000024 0.0002 1.0926 |
|
70. B(H 56,C 12) 1.0951 0.000021 0.0000 1.0951 |
|
71. B(H 57,C 12) 1.0941 -0.000028 0.0000 1.0941 |
|
72. B(H 58,C 13) 1.0951 -0.000008 0.0000 1.0951 |
|
73. B(H 59,C 13) 1.0936 -0.000006 0.0000 1.0936 |
|
74. B(H 60,C 15) 1.0812 -0.000012 0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0808 -0.000013 0.0001 1.0809 |
|
76. B(H 62,C 18) 1.0960 -0.000050 0.0002 1.0962 |
|
77. B(H 63,C 18) 1.0921 -0.000018 -0.0001 1.0920 |
|
78. B(H 64,C 19) 1.0963 0.000003 -0.0000 1.0963 |
|
79. B(H 65,C 19) 1.0918 -0.000033 0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0816 -0.000013 0.0001 1.0816 |
|
81. B(H 67,C 23) 1.0812 0.000032 -0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0809 0.000036 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0809 -0.000042 0.0002 1.0810 |
|
84. B(H 70,C 33) 1.1051 -0.000099 0.0005 1.1056 |
|
85. A(C 1,C 0,C 27) 120.90 -0.000415 0.25 121.15 |
|
86. A(C 27,C 0,H 43) 117.39 0.000162 -0.11 117.28 |
|
87. A(C 1,C 0,H 43) 121.69 0.000258 -0.15 121.54 |
|
88. A(C 0,C 1,C 2) 119.95 -0.000212 0.26 120.21 |
|
89. A(C 0,C 1,H 44) 122.04 -0.000003 -0.08 121.96 |
|
90. A(C 2,C 1,H 44) 117.98 0.000210 -0.18 117.79 |
|
91. A(C 33,C 2,H 45) 104.86 -0.000757 0.84 105.70 |
|
92. A(C 3,C 2,C 33) 107.66 0.000029 -0.28 107.38 |
|
93. A(C 1,C 2,H 45) 107.72 -0.000030 0.03 107.75 |
|
94. A(C 1,C 2,C 33) 111.79 0.000374 -0.32 111.48 |
|
95. A(C 1,C 2,C 3) 115.56 0.000564 -0.35 115.21 |
|
96. A(C 3,C 2,H 45) 108.68 -0.000332 0.26 108.94 |
|
97. A(C 2,C 3,C 4) 109.06 0.000216 0.03 109.09 |
|
98. A(C 4,C 3,H 46) 111.39 0.000190 -0.28 111.11 |
|
99. A(C 2,C 3,H 47) 109.69 0.000690 -0.47 109.22 |
|
100. A(C 4,C 3,H 47) 108.06 -0.000505 0.39 108.45 |
|
101. A(C 2,C 3,H 46) 110.75 -0.000639 0.38 111.13 |
|
102. A(H 46,C 3,H 47) 107.83 0.000063 -0.06 107.77 |
|
103. A(C 3,C 4,H 48) 111.02 0.000770 -0.75 110.27 |
|
104. A(C 3,C 4,H 49) 106.70 -0.001307 0.85 107.55 |
|
105. A(C 5,C 4,H 48) 109.94 0.001469 -1.21 108.73 |
|
106. A(C 3,C 4,C 5) 113.12 -0.000145 0.48 113.60 |
|
107. A(H 48,C 4,H 49) 107.92 0.000351 -0.15 107.76 |
|
108. A(C 5,C 4,H 49) 107.92 -0.001274 0.96 108.88 |
|
109. A(C 4,C 5,C 6) 119.18 0.000171 -0.10 119.08 |
|
110. A(C 4,C 5,C 32) 120.72 -0.001904 0.58 121.30 |
|
111. A(C 6,C 5,C 32) 119.19 0.001320 -0.04 119.15 |
|
112. A(C 7,C 6,C 35) 115.10 -0.001257 0.69 115.80 |
|
113. A(C 5,C 6,C 35) 120.12 -0.000544 0.49 120.61 |
|
114. A(C 5,C 6,C 7) 124.10 0.001451 -0.79 123.31 |
|
115. A(C 6,C 7,H 51) 108.64 0.000655 -0.46 108.19 |
|
116. A(C 8,C 7,H 50) 110.96 -0.000405 0.18 111.13 |
|
117. A(C 6,C 7,H 50) 112.79 -0.000495 0.12 112.91 |
|
118. A(C 6,C 7,C 8) 107.69 -0.000122 0.40 108.09 |
|
119. A(H 50,C 7,H 51) 108.06 0.000056 -0.01 108.04 |
|
120. A(C 8,C 7,H 51) 108.60 0.000367 -0.25 108.36 |
|
121. A(C 7,C 8,C 9) 107.21 -0.000007 0.15 107.35 |
|
122. A(C 9,C 8,H 52) 110.73 -0.000381 0.19 110.92 |
|
123. A(C 7,C 8,H 52) 112.21 0.000313 -0.30 111.91 |
|
124. A(C 9,C 8,H 53) 109.77 0.000518 -0.33 109.44 |
|
125. A(H 52,C 8,H 53) 108.09 -0.000136 0.07 108.16 |
|
126. A(C 7,C 8,H 53) 108.82 -0.000291 0.20 109.02 |
|
127. A(C 8,C 9,H 55) 109.86 0.000034 -0.15 109.72 |
|
128. A(C 10,C 9,H 55) 110.65 0.000590 -0.49 110.16 |
|
129. A(C 8,C 9,C 10) 111.00 0.000117 0.06 111.06 |
|
130. A(C 10,C 9,H 54) 108.90 -0.000526 0.36 109.27 |
|
131. A(C 8,C 9,H 54) 109.41 -0.000128 0.15 109.56 |
|
132. A(H 54,C 9,H 55) 106.91 -0.000109 0.09 107.00 |
|
133. A(C 11,C 10,C 35) 120.55 0.000208 0.05 120.61 |
|
134. A(C 9,C 10,C 35) 119.17 -0.000482 0.28 119.45 |
|
135. A(C 9,C 10,C 11) 120.27 0.000272 -0.34 119.93 |
|
136. A(C 10,C 11,C 37) 120.08 -0.000883 0.33 120.41 |
|
137. A(C 12,C 11,C 37) 121.44 0.000774 -0.22 121.22 |
|
138. A(C 10,C 11,C 12) 118.02 -0.000065 0.13 118.16 |
|
139. A(H 56,C 12,H 57) 106.26 -0.000032 0.01 106.26 |
|
140. A(C 13,C 12,H 57) 108.88 0.000230 -0.09 108.79 |
|
141. A(C 11,C 12,C 13) 117.04 -0.000062 -0.04 117.00 |
|
142. A(C 11,C 12,H 57) 107.62 0.000036 -0.06 107.56 |
|
143. A(C 13,C 12,H 56) 108.80 0.000069 -0.00 108.79 |
|
144. A(C 11,C 12,H 56) 107.73 -0.000245 0.19 107.93 |
|
145. A(C 12,C 13,C 14) 115.84 -0.000291 0.05 115.89 |
|
146. A(H 58,C 13,H 59) 106.29 -0.000077 0.02 106.32 |
|
147. A(C 12,C 13,H 59) 108.84 0.000104 0.01 108.85 |
|
148. A(C 14,C 13,H 59) 107.83 0.000082 -0.03 107.80 |
|
149. A(C 14,C 13,H 58) 107.72 0.000019 0.03 107.76 |
|
150. A(C 12,C 13,H 58) 109.89 0.000175 -0.08 109.80 |
|
151. A(C 13,C 14,C 15) 118.06 -0.000308 0.14 118.20 |
|
152. A(C 15,C 14,C 38) 119.77 -0.000007 -0.01 119.76 |
|
153. A(C 13,C 14,C 38) 122.17 0.000316 -0.14 122.03 |
|
154. A(C 14,C 15,C 16) 121.16 0.000103 -0.02 121.15 |
|
155. A(C 16,C 15,H 60) 119.46 -0.000002 -0.02 119.45 |
|
156. A(C 14,C 15,H 60) 119.34 -0.000103 0.03 119.38 |
|
157. A(C 15,C 16,H 61) 119.62 0.000024 -0.02 119.61 |
|
158. A(C 17,C 16,H 61) 119.96 0.000034 -0.00 119.95 |
|
159. A(C 15,C 16,C 17) 120.42 -0.000058 0.02 120.44 |
|
160. A(C 18,C 17,C 39) 119.58 0.000125 -0.11 119.47 |
|
161. A(C 16,C 17,C 39) 119.49 -0.000062 0.01 119.49 |
|
162. A(C 16,C 17,C 18) 120.87 -0.000059 0.10 120.97 |
|
163. A(C 19,C 18,H 62) 109.23 0.000081 -0.09 109.13 |
|
164. A(C 19,C 18,H 63) 110.25 0.000012 0.06 110.31 |
|
165. A(H 62,C 18,H 63) 107.57 -0.000031 0.03 107.59 |
|
166. A(C 17,C 18,H 63) 109.87 -0.000042 0.08 109.95 |
|
167. A(C 17,C 18,H 62) 108.53 0.000166 -0.10 108.43 |
|
168. A(C 17,C 18,C 19) 111.31 -0.000177 0.02 111.33 |
|
169. A(C 20,C 19,H 65) 110.03 -0.000096 0.06 110.09 |
|
170. A(C 20,C 19,H 64) 108.17 -0.000035 0.03 108.20 |
|
171. A(C 18,C 19,C 20) 111.38 0.000112 -0.11 111.27 |
|
172. A(C 18,C 19,H 64) 108.99 -0.000106 0.03 109.02 |
|
173. A(H 64,C 19,H 65) 107.64 0.000020 0.02 107.65 |
|
174. A(C 18,C 19,H 65) 110.52 0.000098 -0.03 110.50 |
|
175. A(C 19,C 20,C 21) 121.35 0.000123 0.07 121.42 |
|
176. A(C 21,C 20,C 40) 119.88 -0.000330 0.11 119.99 |
|
177. A(C 19,C 20,C 40) 118.72 0.000206 -0.18 118.54 |
|
178. A(C 20,C 21,C 22) 121.82 -0.000036 0.01 121.83 |
|
179. A(C 22,C 21,H 66) 117.86 -0.000145 0.03 117.89 |
|
180. A(C 20,C 21,H 66) 120.32 0.000181 -0.05 120.27 |
|
181. A(C 21,C 22,C 23) 121.66 -0.000432 0.15 121.81 |
|
182. A(C 23,C 22,C 42) 119.81 0.000099 -0.02 119.79 |
|
183. A(C 21,C 22,C 42) 118.52 0.000331 -0.12 118.40 |
|
184. A(C 22,C 23,C 24) 121.11 -0.000113 0.06 121.17 |
|
185. A(C 24,C 23,H 67) 119.37 0.000092 -0.04 119.33 |
|
186. A(C 22,C 23,H 67) 119.52 0.000017 -0.01 119.51 |
|
187. A(C 23,C 24,C 29) 118.94 -0.000190 0.06 119.00 |
|
188. A(C 23,C 24,C 25) 122.29 -0.000155 0.06 122.36 |
|
189. A(C 25,C 24,C 29) 118.76 0.000345 -0.12 118.64 |
|
190. A(C 24,C 25,C 26) 120.87 0.000142 -0.02 120.86 |
|
191. A(C 26,C 25,H 68) 120.78 0.000061 -0.03 120.75 |
|
192. A(C 24,C 25,H 68) 118.34 -0.000202 0.05 118.39 |
|
193. A(C 25,C 26,C 27) 120.80 -0.000232 0.08 120.88 |
|
194. A(C 27,C 26,H 69) 118.52 -0.000068 0.02 118.54 |
|
195. A(C 25,C 26,H 69) 120.67 0.000300 -0.11 120.56 |
|
196. A(C 26,C 27,C 28) 119.28 0.000024 -0.02 119.26 |
|
197. A(C 0,C 27,C 28) 119.80 0.000300 -0.15 119.65 |
|
198. A(C 0,C 27,C 26) 120.75 -0.000326 0.18 120.93 |
|
199. A(C 29,C 28,C 33) 118.91 -0.000624 0.24 119.15 |
|
200. A(C 27,C 28,C 33) 119.81 0.000255 -0.20 119.61 |
|
201. A(C 27,C 28,C 29) 121.05 0.000425 -0.09 120.96 |
|
202. A(C 28,C 29,C 30) 120.62 0.000461 -0.13 120.50 |
|
203. A(C 24,C 29,C 30) 120.31 0.000281 -0.08 120.22 |
|
204. A(C 24,C 29,C 28) 119.00 -0.000766 0.24 119.24 |
|
205. A(C 31,C 30,C 42) 120.26 0.000573 -0.14 120.12 |
|
206. A(C 29,C 30,C 42) 119.25 -0.000261 0.08 119.33 |
|
207. A(C 29,C 30,C 31) 120.03 -0.000374 0.15 120.17 |
|
208. A(C 32,C 31,C 34) 120.56 0.001439 -0.47 120.08 |
|
209. A(C 30,C 31,C 34) 118.42 -0.000958 0.38 118.80 |
|
210. A(C 30,C 31,C 32) 120.93 -0.000500 0.12 121.05 |
|
211. A(C 31,C 32,C 33) 118.89 0.000660 -0.15 118.73 |
|
212. A(C 5,C 32,C 33) 121.82 0.001890 -0.98 120.84 |
|
213. A(C 5,C 32,C 31) 119.10 -0.002724 1.46 120.56 |
|
214. A(C 28,C 33,C 32) 114.13 0.000177 -0.02 114.11 |
|
215. A(C 2,C 33,C 32) 109.65 -0.000583 0.60 110.25 |
|
216. A(C 2,C 33,C 28) 110.29 -0.000865 0.63 110.92 |
|
217. A(C 32,C 33,H 70) 107.05 -0.000078 -0.13 106.92 |
|
218. A(C 28,C 33,H 70) 105.52 0.000464 -0.33 105.19 |
|
219. A(C 2,C 33,H 70) 110.04 0.001017 -0.84 109.20 |
|
220. A(C 35,C 34,C 36) 119.52 -0.000639 0.29 119.81 |
|
221. A(C 31,C 34,C 36) 121.07 0.000225 -0.11 120.96 |
|
222. A(C 31,C 34,C 35) 119.41 0.000414 -0.18 119.22 |
|
223. A(C 10,C 35,C 34) 119.07 0.000734 -0.39 118.69 |
|
224. A(C 6,C 35,C 34) 118.62 -0.001319 0.75 119.37 |
|
225. A(C 6,C 35,C 10) 122.26 0.000555 -0.33 121.93 |
|
226. A(C 37,C 36,C 41) 120.00 -0.000712 0.17 120.17 |
|
227. A(C 34,C 36,C 41) 119.77 0.000624 -0.17 119.60 |
|
228. A(C 34,C 36,C 37) 120.23 0.000087 0.01 120.24 |
|
229. A(C 36,C 37,C 38) 119.76 0.000491 -0.13 119.63 |
|
230. A(C 11,C 37,C 38) 120.57 -0.000866 0.25 120.82 |
|
231. A(C 11,C 37,C 36) 119.58 0.000394 -0.14 119.44 |
|
232. A(C 37,C 38,C 39) 119.79 -0.000104 0.05 119.83 |
|
233. A(C 14,C 38,C 39) 118.86 -0.000153 0.04 118.90 |
|
234. A(C 14,C 38,C 37) 121.35 0.000259 -0.09 121.26 |
|
235. A(C 38,C 39,C 40) 119.72 -0.000436 0.11 119.83 |
|
236. A(C 17,C 39,C 40) 120.25 0.000265 -0.07 120.18 |
|
237. A(C 17,C 39,C 38) 120.03 0.000174 -0.04 119.99 |
|
238. A(C 39,C 40,C 41) 119.96 0.000245 -0.09 119.87 |
|
239. A(C 20,C 40,C 41) 119.72 0.000175 -0.07 119.65 |
|
240. A(C 20,C 40,C 39) 120.29 -0.000424 0.16 120.45 |
|
241. A(C 40,C 41,C 42) 120.23 0.000198 -0.09 120.15 |
|
242. A(C 36,C 41,C 42) 119.17 -0.000713 0.19 119.36 |
|
243. A(C 36,C 41,C 40) 120.57 0.000511 -0.10 120.48 |
|
244. A(C 30,C 42,C 41) 121.02 0.000232 -0.15 120.87 |
|
245. A(C 22,C 42,C 41) 119.01 -0.000369 0.18 119.19 |
|
246. A(C 22,C 42,C 30) 119.94 0.000128 -0.02 119.92 |
|
247. D(C 2,C 1,C 0,C 27) -5.80 -0.000260 0.38 -5.42 |
|
248. D(H 44,C 1,C 0,C 27) 176.29 -0.000102 0.39 176.68 |
|
249. D(H 44,C 1,C 0,H 43) -1.92 -0.000281 0.35 -1.57 |
|
250. D(C 2,C 1,C 0,H 43) 175.99 -0.000438 0.34 176.33 |
|
251. D(C 3,C 2,C 1,H 44) -22.16 0.001532 -1.92 -24.08 |
|
252. D(C 33,C 2,C 1,C 0) 36.24 0.000884 -0.94 35.30 |
|
253. D(C 33,C 2,C 1,H 44) -145.77 0.000729 -0.95 -146.72 |
|
254. D(H 45,C 2,C 1,H 44) 99.54 0.001457 -1.80 97.74 |
|
255. D(H 45,C 2,C 1,C 0) -78.45 0.001613 -1.79 -80.25 |
|
256. D(C 3,C 2,C 1,C 0) 159.84 0.001687 -1.91 157.93 |
|
257. D(H 46,C 3,C 2,C 33) 167.27 -0.001052 1.20 168.47 |
|
258. D(C 4,C 3,C 2,C 33) -69.81 -0.001088 1.12 -68.69 |
|
259. D(C 4,C 3,C 2,C 1) 164.44 -0.002024 2.07 166.51 |
|
260. D(H 47,C 3,C 2,C 33) 48.36 -0.001170 1.34 49.70 |
|
261. D(H 46,C 3,C 2,C 1) 41.52 -0.001988 2.15 43.67 |
|
262. D(H 47,C 3,C 2,H 45) 161.42 -0.002199 2.30 163.72 |
|
263. D(C 4,C 3,C 2,H 45) 43.25 -0.002117 2.08 45.33 |
|
264. D(H 47,C 3,C 2,C 1) -77.39 -0.002106 2.29 -75.10 |
|
265. D(H 46,C 3,C 2,H 45) -79.67 -0.002081 2.16 -77.51 |
|
266. D(H 48,C 4,C 3,C 2) -79.02 -0.000891 0.67 -78.35 |
|
267. D(C 5,C 4,C 3,C 2) 45.12 0.001540 -1.17 43.96 |
|
268. D(H 48,C 4,C 3,H 47) 161.79 -0.001549 1.00 162.79 |
|
269. D(H 49,C 4,C 3,C 2) 163.63 -0.000957 0.75 164.38 |
|
270. D(H 49,C 4,C 3,H 46) -73.83 -0.001489 1.07 -72.76 |
|
271. D(H 49,C 4,C 3,H 47) 44.45 -0.001615 1.07 45.52 |
|
272. D(C 5,C 4,C 3,H 46) 167.66 0.001008 -0.84 166.82 |
|
273. D(C 5,C 4,C 3,H 47) -74.06 0.000882 -0.84 -74.90 |
|
274. D(H 48,C 4,C 3,H 46) 43.52 -0.001423 0.99 44.51 |
|
275. D(C 6,C 5,C 4,H 48) -78.05 -0.001051 1.60 -76.45 |
|
276. D(C 6,C 5,C 4,H 49) 39.42 -0.000553 1.33 40.75 |
|
277. D(C 6,C 5,C 4,C 3) 157.22 -0.003088 3.19 160.41 |
|
278. D(C 32,C 5,C 4,H 48) 112.93 0.001280 -1.12 111.81 |
|
279. D(C 32,C 5,C 4,H 49) -129.61 0.001779 -1.39 -130.99 |
|
280. D(C 32,C 5,C 4,C 3) -11.80 -0.000757 0.47 -11.33 |
|
281. D(C 35,C 6,C 5,C 4) 170.11 -0.002570 2.48 172.59 |
|
282. D(C 35,C 6,C 5,C 32) -20.69 -0.005220 5.25 -15.45 |
|
283. D(C 7,C 6,C 5,C 4) -0.02 0.000106 -0.29 -0.31 |
|
284. D(C 7,C 6,C 5,C 32) 169.17 -0.002545 2.48 171.66 |
|
285. D(H 51,C 7,C 6,C 35) 73.67 -0.000165 0.59 74.27 |
|
286. D(H 50,C 7,C 6,C 5) 4.03 -0.002470 2.95 6.98 |
|
287. D(C 8,C 7,C 6,C 35) -43.78 -0.000883 0.91 -42.87 |
|
288. D(C 8,C 7,C 6,C 5) 126.80 -0.003390 3.52 130.32 |
|
289. D(H 51,C 7,C 6,C 5) -115.75 -0.002672 3.20 -112.54 |
|
290. D(H 50,C 7,C 6,C 35) -166.55 0.000037 0.34 -166.21 |
|
291. D(H 53,C 8,C 7,H 51) -166.45 -0.000000 -0.51 -166.96 |
|
292. D(H 53,C 8,C 7,H 50) 74.92 -0.000056 -0.44 74.48 |
|
293. D(H 52,C 8,C 7,H 51) 73.98 0.000167 -0.55 73.43 |
|
294. D(H 52,C 8,C 7,C 6) -168.54 0.001072 -1.01 -169.55 |
|
295. D(H 52,C 8,C 7,H 50) -44.64 0.000112 -0.49 -45.13 |
|
296. D(C 9,C 8,C 7,H 51) -47.79 0.000453 -0.71 -48.50 |
|
297. D(H 53,C 8,C 7,C 6) -48.97 0.000904 -0.96 -49.93 |
|
298. D(C 9,C 8,C 7,H 50) -166.42 0.000397 -0.64 -167.06 |
|
299. D(C 9,C 8,C 7,C 6) 69.69 0.001357 -1.16 68.52 |
|
300. D(H 55,C 9,C 8,H 53) -58.41 -0.001024 0.92 -57.48 |
|
301. D(H 55,C 9,C 8,C 7) -176.45 -0.000953 0.77 -175.67 |
|
302. D(H 55,C 9,C 8,H 52) 60.85 -0.001102 0.92 61.78 |
|
303. D(H 54,C 9,C 8,H 52) -56.22 -0.000915 0.81 -55.41 |
|
304. D(H 54,C 9,C 8,H 53) -175.48 -0.000837 0.81 -174.67 |
|
305. D(C 10,C 9,C 8,H 53) 64.30 -0.000175 0.24 64.54 |
|
306. D(H 54,C 9,C 8,C 7) 66.48 -0.000766 0.66 67.14 |
|
307. D(C 10,C 9,C 8,H 52) -176.44 -0.000252 0.24 -176.20 |
|
308. D(C 10,C 9,C 8,C 7) -53.74 -0.000104 0.08 -53.65 |
|
309. D(C 11,C 10,C 9,C 8) -165.84 -0.000887 0.94 -164.90 |
|
310. D(C 11,C 10,C 9,H 54) 73.64 -0.000462 0.49 74.14 |
|
311. D(C 35,C 10,C 9,H 55) 135.51 -0.000511 0.50 136.01 |
|
312. D(C 35,C 10,C 9,C 8) 13.26 -0.001044 0.99 14.25 |
|
313. D(C 11,C 10,C 9,H 55) -43.59 -0.000355 0.45 -43.14 |
|
314. D(C 35,C 10,C 9,H 54) -107.26 -0.000618 0.55 -106.72 |
|
315. D(C 37,C 11,C 10,C 35) -11.39 -0.001044 1.18 -10.22 |
|
316. D(C 37,C 11,C 10,C 9) 167.69 -0.001209 1.23 168.92 |
|
317. D(C 12,C 11,C 10,C 35) 176.29 0.000341 -0.32 175.97 |
|
318. D(C 12,C 11,C 10,C 9) -4.62 0.000176 -0.27 -4.89 |
|
319. D(H 57,C 12,C 11,C 37) 132.42 0.000322 -0.14 132.28 |
|
320. D(H 57,C 12,C 11,C 10) -55.37 -0.001217 1.45 -53.92 |
|
321. D(H 56,C 12,C 11,C 37) -113.38 0.000183 -0.07 -113.44 |
|
322. D(H 56,C 12,C 11,C 10) 58.83 -0.001357 1.52 60.35 |
|
323. D(C 13,C 12,C 11,C 37) 9.51 0.000031 0.05 9.57 |
|
324. D(C 13,C 12,C 11,C 10) -178.28 -0.001509 1.64 -176.64 |
|
325. D(H 59,C 13,C 12,H 56) -14.04 0.000297 -0.47 -14.51 |
|
326. D(H 58,C 13,C 12,H 57) -14.66 0.000358 -0.50 -15.16 |
|
327. D(H 58,C 13,C 12,H 56) -130.05 0.000234 -0.46 -130.51 |
|
328. D(H 58,C 13,C 12,C 11) 107.60 0.000550 -0.68 106.92 |
|
329. D(H 59,C 13,C 12,C 11) -136.38 0.000613 -0.69 -137.07 |
|
330. D(C 14,C 13,C 12,H 57) -136.99 0.000406 -0.51 -137.51 |
|
331. D(C 14,C 13,C 12,H 56) 107.61 0.000282 -0.47 107.14 |
|
332. D(H 59,C 13,C 12,H 57) 101.36 0.000421 -0.51 100.85 |
|
333. D(C 14,C 13,C 12,C 11) -14.73 0.000598 -0.70 -15.43 |
|
334. D(C 38,C 14,C 13,H 58) -112.16 -0.000806 0.95 -111.20 |
|
335. D(C 38,C 14,C 13,H 59) 133.50 -0.000767 0.93 134.43 |
|
336. D(C 15,C 14,C 13,H 58) 67.47 -0.000647 0.78 68.25 |
|
337. D(C 15,C 14,C 13,H 59) -46.87 -0.000608 0.75 -46.12 |
|
338. D(C 38,C 14,C 13,C 12) 11.31 -0.000766 0.91 12.22 |
|
339. D(C 15,C 14,C 13,C 12) -169.06 -0.000607 0.73 -168.32 |
|
340. D(H 60,C 15,C 14,C 38) 178.78 0.000001 0.01 178.79 |
|
341. D(H 60,C 15,C 14,C 13) -0.86 -0.000155 0.18 -0.68 |
|
342. D(C 16,C 15,C 14,C 38) -3.29 -0.000062 0.08 -3.21 |
|
343. D(C 16,C 15,C 14,C 13) 177.07 -0.000219 0.25 177.32 |
|
344. D(H 61,C 16,C 15,C 14) -176.94 -0.000060 0.08 -176.87 |
|
345. D(C 17,C 16,C 15,H 60) -179.34 -0.000017 0.04 -179.30 |
|
346. D(C 17,C 16,C 15,C 14) 2.73 0.000048 -0.04 2.70 |
|
347. D(H 61,C 16,C 15,H 60) 0.99 -0.000126 0.15 1.13 |
|
348. D(C 39,C 17,C 16,H 61) -178.65 0.000101 -0.12 -178.77 |
|
349. D(C 39,C 17,C 16,C 15) 1.68 -0.000008 -0.01 1.67 |
|
350. D(C 18,C 17,C 16,H 61) 4.32 0.000016 0.00 4.32 |
|
351. D(C 18,C 17,C 16,C 15) -175.36 -0.000093 0.11 -175.24 |
|
352. D(H 63,C 18,C 17,C 39) 158.77 -0.000129 0.22 158.99 |
|
353. D(H 62,C 18,C 17,C 39) -83.87 -0.000094 0.24 -83.63 |
|
354. D(H 62,C 18,C 17,C 16) 93.16 -0.000014 0.12 93.28 |
|
355. D(H 63,C 18,C 17,C 16) -24.20 -0.000049 0.10 -24.10 |
|
356. D(C 19,C 18,C 17,C 39) 36.36 0.000006 0.08 36.43 |
|
357. D(C 19,C 18,C 17,C 16) -146.60 0.000085 -0.05 -146.65 |
|
358. D(H 65,C 19,C 18,H 63) 65.91 0.000327 -0.47 65.44 |
|
359. D(H 65,C 19,C 18,C 17) -171.91 0.000160 -0.31 -172.22 |
|
360. D(H 64,C 19,C 18,H 63) -52.19 0.000308 -0.49 -52.68 |
|
361. D(H 64,C 19,C 18,H 62) -170.18 0.000290 -0.50 -170.69 |
|
362. D(H 64,C 19,C 18,C 17) 70.00 0.000142 -0.33 69.66 |
|
363. D(C 20,C 19,C 18,H 63) -171.46 0.000351 -0.49 -171.95 |
|
364. D(H 65,C 19,C 18,H 62) -52.08 0.000309 -0.48 -52.56 |
|
365. D(C 20,C 19,C 18,H 62) 70.55 0.000333 -0.50 70.05 |
|
366. D(C 20,C 19,C 18,C 17) -49.27 0.000184 -0.33 -49.60 |
|
367. D(C 40,C 20,C 19,H 65) 160.23 0.000015 0.21 160.44 |
|
368. D(C 40,C 20,C 19,H 64) -82.44 -0.000035 0.29 -82.16 |
|
369. D(C 40,C 20,C 19,C 18) 37.31 -0.000120 0.28 37.59 |
|
370. D(C 21,C 20,C 19,H 65) -22.60 -0.000028 0.25 -22.36 |
|
371. D(C 21,C 20,C 19,H 64) 94.72 -0.000077 0.32 95.04 |
|
372. D(C 21,C 20,C 19,C 18) -145.52 -0.000163 0.31 -145.21 |
|
373. D(C 22,C 21,C 20,C 19) -175.11 -0.000233 0.27 -174.84 |
|
374. D(H 66,C 21,C 20,C 40) -178.74 -0.000166 0.18 -178.56 |
|
375. D(H 66,C 21,C 20,C 19) 4.13 -0.000138 0.16 4.28 |
|
376. D(C 22,C 21,C 20,C 40) 2.02 -0.000262 0.29 2.32 |
|
377. D(C 42,C 22,C 21,H 66) -173.06 0.000268 -0.28 -173.34 |
|
378. D(C 42,C 22,C 21,C 20) 6.19 0.000364 -0.38 5.81 |
|
379. D(C 23,C 22,C 21,H 66) 7.48 0.000488 -0.55 6.93 |
|
380. D(C 23,C 22,C 21,C 20) -173.26 0.000584 -0.66 -173.92 |
|
381. D(H 67,C 23,C 22,C 42) -178.29 -0.000079 0.12 -178.18 |
|
382. D(H 67,C 23,C 22,C 21) 1.15 -0.000301 0.40 1.55 |
|
383. D(C 24,C 23,C 22,C 42) 0.95 -0.000406 0.44 1.39 |
|
384. D(C 24,C 23,C 22,C 21) -179.60 -0.000628 0.72 -178.89 |
|
385. D(C 29,C 24,C 23,H 67) -174.87 0.000234 -0.30 -175.16 |
|
386. D(C 29,C 24,C 23,C 22) 5.89 0.000561 -0.62 5.27 |
|
387. D(C 25,C 24,C 23,H 67) 5.06 0.000602 -0.73 4.34 |
|
388. D(C 25,C 24,C 23,C 22) -174.18 0.000929 -1.05 -175.23 |
|
389. D(H 68,C 25,C 24,C 29) 179.13 -0.000280 0.32 179.45 |
|
390. D(H 68,C 25,C 24,C 23) -0.80 -0.000647 0.75 -0.05 |
|
391. D(C 26,C 25,C 24,C 29) -0.60 -0.000456 0.47 -0.12 |
|
392. D(C 26,C 25,C 24,C 23) 179.47 -0.000823 0.91 180.38 |
|
393. D(H 69,C 26,C 25,H 68) 2.49 0.000403 -0.40 2.09 |
|
394. D(H 69,C 26,C 25,C 24) -177.79 0.000583 -0.56 -178.35 |
|
395. D(C 27,C 26,C 25,H 68) -176.16 0.000396 -0.43 -176.59 |
|
396. D(C 27,C 26,C 25,C 24) 3.56 0.000576 -0.59 2.97 |
|
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000050 0.00 179.24 |
|
398. D(C 28,C 27,C 26,C 25) -2.08 -0.000038 0.03 -2.05 |
|
399. D(C 0,C 27,C 26,H 69) -5.53 -0.000071 0.17 -5.35 |
|
400. D(C 0,C 27,C 26,C 25) 173.15 -0.000060 0.20 173.35 |
|
401. D(C 28,C 27,C 0,H 43) 166.19 -0.000027 0.17 166.36 |
|
402. D(C 28,C 27,C 0,C 1) -12.10 -0.000201 0.14 -11.96 |
|
403. D(C 26,C 27,C 0,H 43) -9.02 0.000007 -0.00 -9.03 |
|
404. D(C 26,C 27,C 0,C 1) 172.69 -0.000166 -0.04 172.65 |
|
405. D(C 33,C 28,C 27,C 26) 172.04 0.000011 -0.06 171.97 |
|
406. D(C 33,C 28,C 27,C 0) -3.25 0.000062 -0.25 -3.49 |
|
407. D(C 29,C 28,C 27,C 26) -2.41 -0.000634 0.66 -1.75 |
|
408. D(C 29,C 28,C 27,C 0) -177.69 -0.000582 0.47 -177.22 |
|
409. D(C 30,C 29,C 28,C 33) 13.88 0.000523 -0.55 13.33 |
|
410. D(C 30,C 29,C 28,C 27) -171.63 0.001209 -1.29 -172.91 |
|
411. D(C 24,C 29,C 28,C 33) -169.21 0.000017 -0.01 -169.22 |
|
412. D(C 24,C 29,C 28,C 27) 5.29 0.000703 -0.75 4.54 |
|
413. D(C 30,C 29,C 24,C 25) 173.16 -0.000658 0.72 173.88 |
|
414. D(C 30,C 29,C 24,C 23) -6.91 -0.000304 0.30 -6.61 |
|
415. D(C 28,C 29,C 24,C 25) -3.76 -0.000159 0.18 -3.58 |
|
416. D(C 28,C 29,C 24,C 23) 176.17 0.000195 -0.24 175.93 |
|
417. D(C 42,C 30,C 29,C 28) 177.90 -0.000689 0.77 178.67 |
|
418. D(C 42,C 30,C 29,C 24) 1.03 -0.000144 0.21 1.24 |
|
419. D(C 31,C 30,C 29,C 28) 5.62 -0.000203 0.15 5.77 |
|
420. D(C 31,C 30,C 29,C 24) -171.25 0.000342 -0.41 -171.66 |
|
421. D(C 34,C 31,C 30,C 42) -4.70 -0.000077 0.05 -4.66 |
|
422. D(C 34,C 31,C 30,C 29) 167.50 -0.000634 0.69 168.19 |
|
423. D(C 32,C 31,C 30,C 42) 178.84 0.000230 -0.33 178.51 |
|
424. D(C 32,C 31,C 30,C 29) -8.97 -0.000327 0.32 -8.64 |
|
425. D(C 33,C 32,C 31,C 34) 176.15 0.000718 -0.71 175.44 |
|
426. D(C 33,C 32,C 31,C 30) -7.46 0.000318 -0.29 -7.76 |
|
427. D(C 5,C 32,C 31,C 34) -8.77 -0.001438 1.54 -7.23 |
|
428. D(C 5,C 32,C 31,C 30) 167.61 -0.001838 1.96 169.57 |
|
429. D(C 33,C 32,C 5,C 6) -167.16 0.002016 -1.88 -169.04 |
|
430. D(C 33,C 32,C 5,C 4) 1.87 -0.000440 0.85 2.71 |
|
431. D(C 31,C 32,C 5,C 6) 17.92 0.004309 -4.27 13.64 |
|
432. D(C 31,C 32,C 5,C 4) -173.06 0.001854 -1.55 -174.61 |
|
433. D(H 70,C 33,C 32,C 5) 94.09 0.002100 -2.25 91.84 |
|
434. D(C 28,C 33,C 32,C 31) 25.39 0.000266 -0.19 25.20 |
|
435. D(C 28,C 33,C 32,C 5) -149.55 0.002721 -2.75 -152.30 |
|
436. D(C 2,C 33,C 32,C 5) -25.25 0.001251 -1.51 -26.76 |
|
437. D(H 70,C 33,C 28,C 29) 88.56 -0.000205 0.18 88.74 |
|
438. D(H 70,C 33,C 28,C 27) -86.00 -0.000893 0.90 -85.10 |
|
439. D(C 32,C 33,C 28,C 29) -28.69 -0.000506 0.56 -28.12 |
|
440. D(C 32,C 33,C 28,C 27) 156.75 -0.001194 1.28 158.03 |
|
441. D(C 2,C 33,C 28,C 29) -152.64 0.000818 -0.67 -153.30 |
|
442. D(C 2,C 33,C 28,C 27) 32.80 0.000129 0.05 32.85 |
|
443. D(H 70,C 33,C 2,H 45) -174.93 -0.000315 0.46 -174.47 |
|
444. D(H 70,C 33,C 2,C 3) -59.32 -0.001044 1.03 -58.29 |
|
445. D(H 70,C 33,C 2,C 1) 68.63 -0.000026 0.10 68.73 |
|
446. D(C 32,C 33,C 2,H 45) -57.44 -0.000155 0.16 -57.27 |
|
447. D(C 32,C 33,C 2,C 3) 58.17 -0.000885 0.74 58.91 |
|
448. D(C 2,C 33,C 32,C 31) 149.68 -0.001205 1.05 150.74 |
|
449. D(C 32,C 33,C 2,C 1) -173.88 0.000133 -0.19 -174.07 |
|
450. D(C 28,C 33,C 2,H 45) 69.07 -0.000971 0.97 70.03 |
|
451. D(C 28,C 33,C 2,C 3) -175.32 -0.001700 1.54 -173.78 |
|
452. D(H 70,C 33,C 32,C 31) -90.97 -0.000355 0.31 -90.66 |
|
453. D(C 28,C 33,C 2,C 1) -47.37 -0.000682 0.61 -46.76 |
|
454. D(C 36,C 34,C 31,C 32) -176.97 -0.000112 0.19 -176.78 |
|
455. D(C 36,C 34,C 31,C 30) 6.56 0.000264 -0.21 6.35 |
|
456. D(C 35,C 34,C 31,C 32) 2.35 -0.000105 0.16 2.51 |
|
457. D(C 35,C 34,C 31,C 30) -174.12 0.000271 -0.24 -174.36 |
|
458. D(C 10,C 35,C 34,C 31) 177.75 0.000468 -0.35 177.41 |
|
459. D(C 6,C 35,C 34,C 36) 174.54 -0.000251 0.36 174.90 |
|
460. D(C 6,C 35,C 34,C 31) -4.79 -0.000263 0.39 -4.40 |
|
461. D(C 34,C 35,C 10,C 11) 10.34 0.000145 -0.24 10.09 |
|
462. D(C 34,C 35,C 10,C 9) -168.76 0.000301 -0.29 -169.05 |
|
463. D(C 6,C 35,C 10,C 11) -167.02 0.000954 -1.05 -168.07 |
|
464. D(C 6,C 35,C 10,C 9) 13.88 0.001110 -1.10 12.79 |
|
465. D(C 34,C 35,C 6,C 7) -174.93 0.000658 -0.71 -175.64 |
|
466. D(C 34,C 35,C 6,C 5) 14.08 0.002849 -3.03 11.05 |
|
467. D(C 10,C 35,C 6,C 7) 2.44 -0.000096 0.04 2.49 |
|
468. D(C 10,C 35,C 34,C 36) -2.91 0.000481 -0.38 -3.29 |
|
469. D(C 10,C 35,C 6,C 5) -168.54 0.002096 -2.27 -170.82 |
|
470. D(C 41,C 36,C 34,C 35) 176.73 -0.000543 0.48 177.21 |
|
471. D(C 41,C 36,C 34,C 31) -3.95 -0.000528 0.45 -3.50 |
|
472. D(C 37,C 36,C 34,C 35) -3.29 -0.000069 0.00 -3.29 |
|
473. D(C 37,C 36,C 34,C 31) 176.03 -0.000054 -0.03 176.00 |
|
474. D(C 38,C 37,C 36,C 34) 179.03 -0.000614 0.61 179.64 |
|
475. D(C 11,C 37,C 36,C 41) -177.66 -0.000482 0.51 -177.15 |
|
476. D(C 11,C 37,C 36,C 34) 2.36 -0.000957 0.99 3.35 |
|
477. D(C 38,C 37,C 11,C 12) 0.41 -0.000419 0.41 0.82 |
|
478. D(C 38,C 37,C 11,C 10) -171.64 0.001086 -1.19 -172.82 |
|
479. D(C 36,C 37,C 11,C 12) 177.05 -0.000027 0.02 177.07 |
|
480. D(C 38,C 37,C 36,C 41) -1.00 -0.000139 0.14 -0.86 |
|
481. D(C 36,C 37,C 11,C 10) 5.00 0.001478 -1.58 3.42 |
|
482. D(C 39,C 38,C 37,C 36) -2.03 0.000030 -0.05 -2.07 |
|
483. D(C 39,C 38,C 37,C 11) 174.61 0.000420 -0.44 174.17 |
|
484. D(C 14,C 38,C 37,C 36) 178.65 -0.000181 0.18 178.82 |
|
485. D(C 14,C 38,C 37,C 11) -4.72 0.000208 -0.21 -4.93 |
|
486. D(C 39,C 38,C 14,C 15) -0.52 0.000038 -0.08 -0.59 |
|
487. D(C 39,C 38,C 14,C 13) 179.11 0.000199 -0.25 178.85 |
|
488. D(C 37,C 38,C 14,C 15) 178.82 0.000248 -0.30 178.52 |
|
489. D(C 37,C 38,C 14,C 13) -1.56 0.000409 -0.48 -2.04 |
|
490. D(C 40,C 39,C 38,C 14) -175.81 0.000235 -0.23 -176.04 |
|
491. D(C 17,C 39,C 38,C 37) -174.48 -0.000200 0.25 -174.24 |
|
492. D(C 17,C 39,C 38,C 14) 4.86 0.000009 0.03 4.89 |
|
493. D(C 40,C 39,C 17,C 18) -7.70 -0.000169 0.15 -7.55 |
|
494. D(C 40,C 39,C 17,C 16) 175.22 -0.000248 0.27 175.50 |
|
495. D(C 38,C 39,C 17,C 18) 171.62 0.000054 -0.10 171.52 |
|
496. D(C 40,C 39,C 38,C 37) 4.84 0.000026 -0.01 4.83 |
|
497. D(C 38,C 39,C 17,C 16) -5.46 -0.000025 0.02 -5.44 |
|
498. D(C 41,C 40,C 20,C 21) -7.93 -0.000037 0.01 -7.92 |
|
499. D(C 41,C 40,C 20,C 19) 169.28 -0.000066 0.04 169.32 |
|
500. D(C 39,C 40,C 20,C 21) 174.06 0.000086 -0.13 173.92 |
|
501. D(C 39,C 40,C 20,C 19) -8.73 0.000056 -0.10 -8.83 |
|
502. D(C 41,C 40,C 39,C 38) -4.67 -0.000009 -0.01 -4.68 |
|
503. D(C 41,C 40,C 39,C 17) 174.65 0.000218 -0.27 174.39 |
|
504. D(C 20,C 40,C 39,C 38) 173.34 -0.000133 0.13 173.46 |
|
505. D(C 20,C 40,C 39,C 17) -7.34 0.000093 -0.13 -7.47 |
|
506. D(C 42,C 41,C 40,C 39) -176.54 0.000111 -0.08 -176.62 |
|
507. D(C 42,C 41,C 40,C 20) 5.44 0.000246 -0.22 5.22 |
|
508. D(C 36,C 41,C 40,C 39) 1.65 -0.000091 0.11 1.76 |
|
509. D(C 36,C 41,C 40,C 20) -176.37 0.000044 -0.04 -176.41 |
|
510. D(C 42,C 41,C 36,C 37) 179.40 -0.000008 0.01 179.40 |
|
511. D(C 42,C 41,C 36,C 34) -0.63 0.000465 -0.47 -1.09 |
|
512. D(C 40,C 41,C 36,C 37) 1.19 0.000176 -0.17 1.02 |
|
513. D(C 40,C 41,C 36,C 34) -178.84 0.000649 -0.64 -179.48 |
|
514. D(C 30,C 42,C 41,C 36) 2.44 -0.000269 0.31 2.75 |
|
515. D(C 22,C 42,C 41,C 40) 2.77 -0.000151 0.14 2.91 |
|
516. D(C 22,C 42,C 41,C 36) -175.45 0.000026 -0.04 -175.48 |
|
517. D(C 41,C 42,C 30,C 31) 0.25 0.000082 -0.11 0.14 |
|
518. D(C 41,C 42,C 30,C 29) -172.01 0.000644 -0.76 -172.77 |
|
519. D(C 22,C 42,C 30,C 31) 178.12 -0.000226 0.25 178.37 |
|
520. D(C 22,C 42,C 30,C 29) 5.86 0.000336 -0.40 5.46 |
|
521. D(C 41,C 42,C 22,C 23) 170.97 -0.000373 0.43 171.39 |
|
522. D(C 41,C 42,C 22,C 21) -8.50 -0.000154 0.16 -8.34 |
|
523. D(C 30,C 42,C 22,C 23) -6.95 -0.000083 0.09 -6.86 |
|
524. D(C 30,C 42,C 41,C 40) -179.34 -0.000447 0.49 -178.85 |
|
525. D(C 30,C 42,C 22,C 21) 173.59 0.000135 -0.19 173.40 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 53 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.894259 -2.330301 4.569340 |
|
C 5.803088 -2.014950 3.279198 |
|
C 6.965823 -1.390851 2.571904 |
|
C 6.964392 -1.550236 1.060905 |
|
C 7.992796 -0.602275 0.458780 |
|
C 9.309718 -0.584445 1.205962 |
|
C 10.447704 -0.106502 0.563472 |
|
C 10.449721 0.396039 -0.852464 |
|
C 11.142869 1.750605 -0.870523 |
|
C 12.613529 1.512220 -0.565705 |
|
C 12.781427 0.731442 0.710729 |
|
C 14.011559 0.676182 1.326969 |
|
C 15.182295 1.316042 0.632216 |
|
C 16.551343 1.171259 1.301029 |
|
C 16.536846 0.729002 2.734228 |
|
C 17.707673 0.816769 3.454494 |
|
C 17.750535 0.475539 4.802610 |
|
C 16.631099 -0.011327 5.433477 |
|
C 16.633340 -0.283214 6.909282 |
|
C 15.748480 -1.473844 7.254934 |
|
C 14.393615 -1.346650 6.624094 |
|
C 13.276192 -1.797706 7.250338 |
|
C 12.004179 -1.780387 6.618129 |
|
C 10.845716 -2.124005 7.297474 |
|
C 9.605031 -2.124618 6.656295 |
|
C 8.396429 -2.374603 7.346940 |
|
C 7.203780 -2.375264 6.689635 |
|
C 7.146822 -2.188244 5.290673 |
|
C 8.318221 -1.959835 4.590442 |
|
C 9.551628 -1.875507 5.255592 |
|
C 10.721430 -1.494250 4.554667 |
|
C 10.636018 -1.069916 3.182643 |
|
C 9.445014 -1.192748 2.462200 |
|
C 8.293380 -1.940167 3.087212 |
|
C 11.764407 -0.459807 2.586797 |
|
C 11.653518 0.068684 1.280367 |
|
C 13.002016 -0.385466 3.274211 |
|
C 14.133882 0.148067 2.636588 |
|
C 15.377442 0.224267 3.346673 |
|
C 15.444632 -0.196920 4.696066 |
|
C 14.301391 -0.791555 5.312847 |
|
C 13.093304 -0.865790 4.614210 |
|
C 11.932865 -1.390922 5.247320 |
|
H 5.050247 -2.727293 5.115447 |
|
H 4.892935 -2.164351 2.717099 |
|
H 6.971888 -0.315429 2.818344 |
|
H 5.970884 -1.366935 0.646640 |
|
H 7.248016 -2.575369 0.806917 |
|
H 7.595068 0.415990 0.423696 |
|
H 8.174838 -0.925319 -0.569477 |
|
H 9.452855 0.460179 -1.280406 |
|
H 11.036276 -0.300227 -1.461788 |
|
H 11.020888 2.257689 -1.828987 |
|
H 10.708337 2.383279 -0.092559 |
|
H 13.074604 0.958125 -1.392046 |
|
H 13.134848 2.469675 -0.492943 |
|
H 14.960410 2.381476 0.509875 |
|
H 15.236839 0.896570 -0.376844 |
|
H 17.165756 0.460470 0.738425 |
|
H 17.071384 2.132126 1.253047 |
|
H 18.601049 1.187667 2.971372 |
|
H 18.670084 0.601998 5.356467 |
|
H 16.256073 0.606794 7.426208 |
|
H 17.654653 -0.457322 7.254404 |
|
H 16.217799 -2.389456 6.876539 |
|
H 15.649912 -1.575271 8.337565 |
|
H 13.337211 -2.197934 8.253320 |
|
H 10.901032 -2.389854 8.344003 |
|
H 8.442462 -2.572167 8.408576 |
|
H 6.280234 -2.540451 7.226690 |
|
H 8.392702 -2.997985 2.781563 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.138536 -4.403630 8.634802 |
|
1 C 6.0000 0 12.011 10.966247 -3.807703 6.196787 |
|
2 C 6.0000 0 12.011 13.163497 -2.628327 4.860195 |
|
3 C 6.0000 0 12.011 13.160793 -2.929522 2.004819 |
|
4 C 6.0000 0 12.011 15.104195 -1.138134 0.866968 |
|
5 C 6.0000 0 12.011 17.592818 -1.104440 2.278939 |
|
6 C 6.0000 0 12.011 19.743299 -0.201260 1.064808 |
|
7 C 6.0000 0 12.011 19.747112 0.748406 -1.610923 |
|
8 C 6.0000 0 12.011 21.056970 3.308164 -1.645051 |
|
9 C 6.0000 0 12.011 23.836116 2.857681 -1.069028 |
|
10 C 6.0000 0 12.011 24.153397 1.382225 1.343082 |
|
11 C 6.0000 0 12.011 26.478009 1.277799 2.507608 |
|
12 C 6.0000 0 12.011 28.690380 2.486959 1.194716 |
|
13 C 6.0000 0 12.011 31.277506 2.213358 2.458589 |
|
14 C 6.0000 0 12.011 31.250111 1.377615 5.166942 |
|
15 C 6.0000 0 12.011 33.462652 1.543470 6.528048 |
|
16 C 6.0000 0 12.011 33.543649 0.898639 9.075617 |
|
17 C 6.0000 0 12.011 31.428222 -0.021405 10.267784 |
|
18 C 6.0000 0 12.011 31.432457 -0.535197 13.056651 |
|
19 C 6.0000 0 12.011 29.760314 -2.785161 13.709838 |
|
20 C 6.0000 0 12.011 27.199990 -2.544800 12.517724 |
|
21 C 6.0000 0 12.011 25.088367 -3.397171 13.701154 |
|
22 C 6.0000 0 12.011 22.684610 -3.364443 12.506451 |
|
23 C 6.0000 0 12.011 20.495433 -4.013787 13.790228 |
|
24 C 6.0000 0 12.011 18.150878 -4.014946 12.578574 |
|
25 C 6.0000 0 12.011 15.866952 -4.487350 13.883704 |
|
26 C 6.0000 0 12.011 13.613171 -4.488598 12.641578 |
|
27 C 6.0000 0 12.011 13.505536 -4.135182 9.997922 |
|
28 C 6.0000 0 12.011 15.719159 -3.703551 8.674679 |
|
29 C 6.0000 0 12.011 18.049960 -3.544194 9.931630 |
|
30 C 6.0000 0 12.011 20.260566 -2.823724 8.607073 |
|
31 C 6.0000 0 12.011 20.099162 -2.021848 6.014324 |
|
32 C 6.0000 0 12.011 17.848489 -2.253968 4.652884 |
|
33 C 6.0000 0 12.011 15.672217 -3.666384 5.833985 |
|
34 C 6.0000 0 12.011 22.231507 -0.868909 4.888337 |
|
35 C 6.0000 0 12.011 22.021958 0.129793 2.419543 |
|
36 C 6.0000 0 12.011 24.570250 -0.728425 6.187362 |
|
37 C 6.0000 0 12.011 26.709165 0.279807 4.982429 |
|
38 C 6.0000 0 12.011 29.059155 0.423804 6.324296 |
|
39 C 6.0000 0 12.011 29.186125 -0.372126 8.874278 |
|
40 C 6.0000 0 12.011 27.025713 -1.495821 10.039826 |
|
41 C 6.0000 0 12.011 24.742759 -1.636106 8.719592 |
|
42 C 6.0000 0 12.011 22.549846 -2.628462 9.915998 |
|
43 H 1.0000 0 1.008 9.543583 -5.153837 9.666794 |
|
44 H 1.0000 0 1.008 9.246307 -4.090031 5.134574 |
|
45 H 1.0000 0 1.008 13.174960 -0.596075 5.325899 |
|
46 H 1.0000 0 1.008 11.283335 -2.583133 1.221972 |
|
47 H 1.0000 0 1.008 13.696765 -4.866742 1.524852 |
|
48 H 1.0000 0 1.008 14.352598 0.786108 0.800669 |
|
49 H 1.0000 0 1.008 15.448206 -1.748599 -1.076155 |
|
50 H 1.0000 0 1.008 17.863307 0.869612 -2.419616 |
|
51 H 1.0000 0 1.008 20.855539 -0.567347 -2.762378 |
|
52 H 1.0000 0 1.008 20.826459 4.266413 -3.456284 |
|
53 H 1.0000 0 1.008 20.235824 4.503744 -0.174912 |
|
54 H 1.0000 0 1.008 24.707422 1.810594 -2.630585 |
|
55 H 1.0000 0 1.008 24.821265 4.667010 -0.931527 |
|
56 H 1.0000 0 1.008 28.271078 4.500338 0.963524 |
|
57 H 1.0000 0 1.008 28.793453 1.694271 -0.712131 |
|
58 H 1.0000 0 1.008 32.438577 0.870163 1.395422 |
|
59 H 1.0000 0 1.008 32.260240 4.029134 2.367916 |
|
60 H 1.0000 0 1.008 35.150888 2.244365 5.615079 |
|
61 H 1.0000 0 1.008 35.281346 1.137610 10.122256 |
|
62 H 1.0000 0 1.008 30.719527 1.146675 14.033500 |
|
63 H 1.0000 0 1.008 33.362458 -0.864213 13.708837 |
|
64 H 1.0000 0 1.008 30.647199 -4.515418 12.994776 |
|
65 H 1.0000 0 1.008 29.574047 -2.976832 15.755714 |
|
66 H 1.0000 0 1.008 25.203677 -4.153492 15.596514 |
|
67 H 1.0000 0 1.008 20.599964 -4.516170 15.767881 |
|
68 H 1.0000 0 1.008 15.953942 -4.860690 15.889907 |
|
69 H 1.0000 0 1.008 11.867923 -4.800757 13.656464 |
|
70 H 1.0000 0 1.008 15.859908 -5.665370 5.256392 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:54.783 |
|
|
|
------------------------------------------------- |
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| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.15403180027309 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
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max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5003961 -0.108500E+03 0.113E-01 1.49 0.0 T |
|
2 -108.5003994 -0.331464E-05 0.667E-02 1.49 1.0 T |
|
3 -108.5003751 0.243394E-04 0.171E-02 1.49 1.0 T |
|
4 -108.5004013 -0.262435E-04 0.313E-03 1.49 3.8 T |
|
5 -108.5004019 -0.629614E-06 0.125E-03 1.49 9.5 T |
|
6 -108.5004020 -0.387713E-07 0.710E-04 1.49 16.7 T |
|
7 -108.5004020 -0.167608E-07 0.256E-04 1.49 46.3 T |
|
|
|
*** convergence criteria satisfied after 7 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6498145 -17.6824 |
|
... ... ... ... |
|
94 2.0000 -0.3838545 -10.4452 |
|
95 2.0000 -0.3819560 -10.3936 |
|
96 2.0000 -0.3813647 -10.3775 |
|
97 2.0000 -0.3716653 -10.1135 |
|
98 2.0000 -0.3662981 -9.9675 |
|
99 2.0000 -0.3621568 -9.8548 |
|
100 2.0000 -0.3344481 -9.1008 (HOMO) |
|
101 -0.2797447 -7.6122 (LUMO) |
|
102 -0.2453649 -6.6767 |
|
103 -0.2394375 -6.5154 |
|
104 -0.2284746 -6.2171 |
|
105 -0.2190928 -5.9618 |
|
... ... ... |
|
200 0.7594519 20.6657 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0547035 Eh 1.4886 eV |
|
Fermi-level -0.3070964 Eh -8.3565 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.142 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.438%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.147%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.254%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.291%) |
|
iterations ... 0 min, 0.043 sec ( 30.484%) |
|
molecular gradient ... 0 min, 0.075 sec ( 52.753%) |
|
printout ... 0 min, 0.001 sec ( 0.623%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.571307381367 Eh :: |
|
:: gradient norm 0.029272330668 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.488557247398 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.500401999964 Eh :: |
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:: -> isotropic ES 0.005602355493 Eh :: |
|
:: -> anisotropic ES 0.012076081739 Eh :: |
|
:: -> anisotropic XC 0.046811812780 Eh :: |
|
:: -> dispersion -0.113163861619 Eh :: |
|
:: repulsion energy 1.929342504490 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.571307381367 Eh | |
|
| GRADIENT NORM 0.029272330668 Eh/α | |
|
| HOMO-LUMO GAP 1.488557247398 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:54.954 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.172 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.142 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.142 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.571307381370 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.571307381 Eh |
|
Current gradient norm .... 0.029272331 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.858703834 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.007077679 0.006262196 0.012955856 0.014260824 0.015370751 |
|
Length of the computed step .... 0.596797347 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.007078 |
|
iter: 1 x= -0.014241 g= 37.155539 f(x)= 0.266167 |
|
iter: 2 x= -0.021274 g= 14.191845 f(x)= 0.099813 |
|
iter: 3 x= -0.025456 g= 6.999546 f(x)= 0.029270 |
|
iter: 4 x= -0.026403 g= 4.929436 f(x)= 0.004668 |
|
iter: 5 x= -0.026440 g= 4.578564 f(x)= 0.000169 |
|
iter: 6 x= -0.026440 g= 4.565586 f(x)= 0.000000 |
|
iter: 7 x= -0.026440 g= 4.565568 f(x)= 0.000000 |
|
iter: 8 x= -0.026440 g= 4.565568 f(x)= 0.000000 |
|
The output lambda is .... -0.026440 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0322357840 RMS(Int)= 0.2741496137 |
|
Iter 1: RMS(Cart)= 0.0006995201 RMS(Int)= 0.0001912987 |
|
Iter 2: RMS(Cart)= 0.0000192137 RMS(Int)= 0.0000093893 |
|
Iter 3: RMS(Cart)= 0.0000010078 RMS(Int)= 0.0000002646 |
|
Iter 4: RMS(Cart)= 0.0000000346 RMS(Int)= 0.0000000159 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0043729477 0.0000050000 NO |
|
RMS gradient 0.0005524826 0.0001000000 NO |
|
MAX gradient 0.0036645059 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0880445403 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0026 Max(Angles) 0.92 |
|
Max(Dihed) 5.04 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3312 -0.000269 0.0004 1.3317 |
|
2. B(C 2,C 1) 1.4972 -0.000219 0.0013 1.4985 |
|
3. B(C 3,C 2) 1.5194 -0.000250 0.0010 1.5204 |
|
4. B(C 4,C 3) 1.5228 -0.000261 0.0012 1.5239 |
|
5. B(C 5,C 4) 1.5142 -0.000309 -0.0016 1.5126 |
|
6. B(C 6,C 5) 1.3915 0.001235 0.0013 1.3928 |
|
7. B(C 7,C 6) 1.5025 -0.000559 0.0005 1.5030 |
|
8. B(C 8,C 7) 1.5217 -0.000024 0.0001 1.5218 |
|
9. B(C 9,C 8) 1.5207 -0.000197 0.0001 1.5208 |
|
10. B(C 10,C 9) 1.5057 -0.000163 0.0000 1.5057 |
|
11. B(C 11,C 10) 1.3770 0.000719 -0.0012 1.3757 |
|
12. B(C 12,C 11) 1.5042 -0.000194 0.0004 1.5046 |
|
13. B(C 13,C 12) 1.5305 -0.000039 0.0000 1.5306 |
|
14. B(C 14,C 13) 1.5000 0.000048 -0.0002 1.4997 |
|
15. B(C 15,C 14) 1.3774 0.000111 -0.0003 1.3772 |
|
16. B(C 16,C 15) 1.3913 -0.000130 0.0003 1.3916 |
|
17. B(C 17,C 16) 1.3741 0.000042 -0.0002 1.3739 |
|
18. B(C 18,C 17) 1.5006 0.000041 -0.0001 1.5005 |
|
19. B(C 19,C 18) 1.5232 0.000096 -0.0002 1.5230 |
|
20. B(C 20,C 19) 1.4999 -0.000027 0.0001 1.5001 |
|
21. B(C 21,C 20) 1.3580 0.000053 -0.0000 1.3580 |
|
22. B(C 22,C 21) 1.4206 -0.000048 0.0000 1.4206 |
|
23. B(C 23,C 22) 1.3862 0.000003 0.0001 1.3863 |
|
24. B(C 24,C 23) 1.3966 -0.000013 0.0002 1.3967 |
|
25. B(C 25,C 24) 1.4143 -0.000185 0.0002 1.4145 |
|
26. B(C 26,C 25) 1.3618 -0.000319 0.0007 1.3625 |
|
27. B(C 27,C 26) 1.4126 0.000138 -0.0006 1.4120 |
|
28. B(C 27,C 0) 1.4524 -0.000073 -0.0004 1.4520 |
|
29. B(C 28,C 27) 1.3837 0.000149 0.0000 1.3838 |
|
30. B(C 29,C 28) 1.4039 -0.000400 -0.0003 1.4036 |
|
31. B(C 29,C 24) 1.4237 0.000228 -0.0003 1.4234 |
|
32. B(C 30,C 29) 1.4160 0.000170 0.0002 1.4162 |
|
33. B(C 31,C 30) 1.4387 -0.000684 -0.0003 1.4383 |
|
34. B(C 32,C 31) 1.3974 0.000745 -0.0008 1.3966 |
|
35. B(C 32,C 5) 1.4023 -0.000660 -0.0026 1.3997 |
|
36. B(C 33,C 32) 1.5085 0.000214 -0.0003 1.5082 |
|
37. B(C 33,C 28) 1.5036 0.000489 -0.0016 1.5020 |
|
38. B(C 33,C 2) 1.5263 0.000193 0.0000 1.5264 |
|
39. B(C 34,C 31) 1.4144 -0.001070 0.0006 1.4150 |
|
40. B(C 35,C 34) 1.4136 0.000340 0.0005 1.4142 |
|
41. B(C 35,C 10) 1.4269 -0.000181 0.0017 1.4285 |
|
42. B(C 35,C 6) 1.4137 0.000063 -0.0024 1.4113 |
|
43. B(C 36,C 34) 1.4177 -0.000252 0.0004 1.4180 |
|
44. B(C 37,C 36) 1.4044 0.000002 -0.0002 1.4042 |
|
45. B(C 37,C 11) 1.4174 -0.000336 0.0003 1.4177 |
|
46. B(C 38,C 37) 1.4340 0.000224 -0.0007 1.4334 |
|
47. B(C 38,C 14) 1.4050 -0.000272 0.0004 1.4055 |
|
48. B(C 39,C 38) 1.4152 0.000233 -0.0005 1.4147 |
|
49. B(C 39,C 17) 1.4092 -0.000144 0.0005 1.4097 |
|
50. B(C 40,C 39) 1.4286 -0.000048 -0.0002 1.4284 |
|
51. B(C 40,C 20) 1.4269 0.000012 -0.0001 1.4267 |
|
52. B(C 41,C 40) 1.3975 0.000085 0.0005 1.3980 |
|
53. B(C 41,C 36) 1.4264 0.000025 0.0002 1.4266 |
|
54. B(C 42,C 41) 1.4224 -0.000177 -0.0000 1.4224 |
|
55. B(C 42,C 30) 1.3993 0.000268 -0.0002 1.3991 |
|
56. B(C 42,C 22) 1.4268 -0.000049 0.0002 1.4270 |
|
57. B(H 43,C 0) 1.0808 0.000016 0.0001 1.0810 |
|
58. B(H 44,C 1) 1.0801 0.000004 0.0001 1.0802 |
|
59. B(H 45,C 2) 1.1033 0.000153 -0.0006 1.1028 |
|
60. B(H 46,C 3) 1.0919 -0.000011 -0.0001 1.0918 |
|
61. B(H 47,C 3) 1.0935 0.000016 0.0001 1.0937 |
|
62. B(H 48,C 4) 1.0937 -0.000224 0.0015 1.0953 |
|
63. B(H 49,C 4) 1.0931 0.000386 -0.0009 1.0922 |
|
64. B(H 50,C 7) 1.0867 0.000119 -0.0004 1.0864 |
|
65. B(H 51,C 7) 1.0955 -0.000010 0.0006 1.0961 |
|
66. B(H 52,C 8) 1.0912 -0.000019 -0.0001 1.0911 |
|
67. B(H 53,C 8) 1.0929 0.000072 -0.0000 1.0928 |
|
68. B(H 54,C 9) 1.0966 0.000024 -0.0003 1.0963 |
|
69. B(H 55,C 9) 1.0926 0.000049 0.0000 1.0926 |
|
70. B(H 56,C 12) 1.0951 -0.000011 0.0001 1.0952 |
|
71. B(H 57,C 12) 1.0941 0.000018 -0.0000 1.0941 |
|
72. B(H 58,C 13) 1.0951 -0.000029 0.0000 1.0951 |
|
73. B(H 59,C 13) 1.0936 0.000003 0.0000 1.0936 |
|
74. B(H 60,C 15) 1.0812 0.000009 -0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0809 0.000007 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0962 -0.000026 0.0001 1.0963 |
|
77. B(H 63,C 18) 1.0920 -0.000026 -0.0000 1.0920 |
|
78. B(H 64,C 19) 1.0963 0.000003 -0.0000 1.0962 |
|
79. B(H 65,C 19) 1.0918 -0.000023 0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0816 0.000005 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 0.000007 -0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0808 0.000048 -0.0001 1.0808 |
|
83. B(H 69,C 26) 1.0810 0.000012 0.0001 1.0811 |
|
84. B(H 70,C 33) 1.1056 -0.000124 0.0005 1.1061 |
|
85. A(C 1,C 0,C 27) 121.15 -0.000011 0.15 121.29 |
|
86. A(C 27,C 0,H 43) 117.29 -0.000104 -0.04 117.25 |
|
87. A(C 1,C 0,H 43) 121.55 0.000115 -0.11 121.44 |
|
88. A(C 0,C 1,C 2) 120.22 -0.000286 0.28 120.51 |
|
89. A(C 0,C 1,H 44) 121.96 0.000087 -0.10 121.85 |
|
90. A(C 2,C 1,H 44) 117.79 0.000199 -0.19 117.60 |
|
91. A(C 33,C 2,H 45) 105.70 -0.000765 0.92 106.62 |
|
92. A(C 3,C 2,C 33) 107.39 -0.000109 -0.22 107.16 |
|
93. A(C 1,C 2,H 45) 107.76 -0.000139 0.08 107.84 |
|
94. A(C 1,C 2,C 33) 111.47 0.000440 -0.33 111.14 |
|
95. A(C 1,C 2,C 3) 115.17 0.000443 -0.39 114.78 |
|
96. A(C 3,C 2,H 45) 108.93 0.000018 0.11 109.04 |
|
97. A(C 2,C 3,C 4) 109.10 -0.000293 0.19 109.30 |
|
98. A(C 4,C 3,H 46) 111.10 0.000466 -0.43 110.67 |
|
99. A(C 2,C 3,H 47) 109.21 0.000481 -0.35 108.87 |
|
100. A(C 4,C 3,H 47) 108.46 -0.000358 0.40 108.86 |
|
101. A(C 2,C 3,H 46) 111.13 -0.000251 0.22 111.36 |
|
102. A(H 46,C 3,H 47) 107.77 -0.000039 -0.04 107.73 |
|
103. A(C 3,C 4,H 48) 110.28 0.000747 -0.67 109.61 |
|
104. A(C 3,C 4,H 49) 107.49 -0.000790 0.58 108.06 |
|
105. A(C 5,C 4,H 48) 108.73 0.000621 -0.83 107.90 |
|
106. A(C 3,C 4,C 5) 113.55 -0.000095 0.37 113.92 |
|
107. A(H 48,C 4,H 49) 107.79 0.000170 -0.10 107.69 |
|
108. A(C 5,C 4,H 49) 108.83 -0.000677 0.71 109.54 |
|
109. A(C 4,C 5,C 6) 119.17 0.000036 -0.05 119.12 |
|
110. A(C 4,C 5,C 32) 121.39 0.000203 0.11 121.50 |
|
111. A(C 6,C 5,C 32) 118.93 -0.000485 0.34 119.27 |
|
112. A(C 7,C 6,C 35) 115.80 -0.000244 0.51 116.31 |
|
113. A(C 5,C 6,C 35) 120.40 -0.000619 0.42 120.81 |
|
114. A(C 5,C 6,C 7) 123.44 0.000666 -0.60 122.84 |
|
115. A(C 6,C 7,H 51) 108.20 0.000135 -0.17 108.03 |
|
116. A(C 8,C 7,H 50) 111.14 -0.000123 -0.04 111.10 |
|
117. A(C 6,C 7,H 50) 112.93 -0.000280 0.02 112.95 |
|
118. A(C 6,C 7,C 8) 108.03 -0.000004 0.31 108.34 |
|
119. A(H 50,C 7,H 51) 108.04 0.000077 -0.04 108.00 |
|
120. A(C 8,C 7,H 51) 108.38 0.000222 -0.11 108.27 |
|
121. A(C 7,C 8,C 9) 107.37 -0.000371 0.29 107.67 |
|
122. A(C 9,C 8,H 52) 110.92 -0.000038 0.04 110.96 |
|
123. A(C 7,C 8,H 52) 111.91 0.000395 -0.34 111.57 |
|
124. A(C 9,C 8,H 53) 109.43 0.000278 -0.20 109.23 |
|
125. A(H 52,C 8,H 53) 108.17 -0.000137 0.05 108.22 |
|
126. A(C 7,C 8,H 53) 109.01 -0.000123 0.16 109.17 |
|
127. A(C 8,C 9,H 55) 109.72 0.000112 -0.16 109.56 |
|
128. A(C 10,C 9,H 55) 110.17 0.000425 -0.39 109.78 |
|
129. A(C 8,C 9,C 10) 111.04 -0.000148 0.09 111.13 |
|
130. A(C 10,C 9,H 54) 109.26 -0.000333 0.30 109.57 |
|
131. A(C 8,C 9,H 54) 109.56 0.000054 0.10 109.66 |
|
132. A(H 54,C 9,H 55) 107.00 -0.000111 0.07 107.07 |
|
133. A(C 11,C 10,C 35) 120.59 0.000114 0.07 120.66 |
|
134. A(C 9,C 10,C 35) 119.42 0.000198 0.10 119.52 |
|
135. A(C 9,C 10,C 11) 119.99 -0.000312 -0.18 119.81 |
|
136. A(C 10,C 11,C 37) 120.37 -0.000373 0.21 120.58 |
|
137. A(C 12,C 11,C 37) 121.20 0.000401 -0.16 121.04 |
|
138. A(C 10,C 11,C 12) 118.13 -0.000125 0.12 118.26 |
|
139. A(H 56,C 12,H 57) 106.26 -0.000043 0.02 106.28 |
|
140. A(C 13,C 12,H 57) 108.79 0.000229 -0.09 108.70 |
|
141. A(C 11,C 12,C 13) 117.01 -0.000062 -0.05 116.96 |
|
142. A(C 11,C 12,H 57) 107.56 -0.000038 -0.02 107.54 |
|
143. A(C 13,C 12,H 56) 108.79 0.000014 0.01 108.79 |
|
144. A(C 11,C 12,H 56) 107.92 -0.000103 0.14 108.06 |
|
145. A(C 12,C 13,C 14) 115.90 -0.000111 -0.01 115.89 |
|
146. A(H 58,C 13,H 59) 106.32 -0.000029 0.02 106.33 |
|
147. A(C 12,C 13,H 59) 108.85 0.000071 0.02 108.86 |
|
148. A(C 14,C 13,H 59) 107.79 0.000000 0.00 107.79 |
|
149. A(C 14,C 13,H 58) 107.75 -0.000011 0.03 107.79 |
|
150. A(C 12,C 13,H 58) 109.80 0.000083 -0.06 109.74 |
|
151. A(C 13,C 14,C 15) 118.21 -0.000159 0.11 118.32 |
|
152. A(C 15,C 14,C 38) 119.76 -0.000022 0.01 119.77 |
|
153. A(C 13,C 14,C 38) 122.03 0.000182 -0.12 121.91 |
|
154. A(C 14,C 15,C 16) 121.15 0.000104 -0.02 121.12 |
|
155. A(C 16,C 15,H 60) 119.45 -0.000026 -0.01 119.44 |
|
156. A(C 14,C 15,H 60) 119.38 -0.000080 0.03 119.41 |
|
157. A(C 15,C 16,H 61) 119.61 0.000001 -0.01 119.60 |
|
158. A(C 17,C 16,H 61) 119.95 0.000027 -0.00 119.95 |
|
159. A(C 15,C 16,C 17) 120.44 -0.000027 0.01 120.45 |
|
160. A(C 18,C 17,C 39) 119.47 0.000018 -0.09 119.38 |
|
161. A(C 16,C 17,C 39) 119.49 -0.000100 0.02 119.51 |
|
162. A(C 16,C 17,C 18) 120.96 0.000086 0.06 121.03 |
|
163. A(C 19,C 18,H 62) 109.13 -0.000011 -0.05 109.08 |
|
164. A(C 19,C 18,H 63) 110.30 -0.000004 0.06 110.36 |
|
165. A(H 62,C 18,H 63) 107.60 0.000018 0.01 107.60 |
|
166. A(C 17,C 18,H 63) 109.94 -0.000084 0.09 110.03 |
|
167. A(C 17,C 18,H 62) 108.43 0.000114 -0.08 108.35 |
|
168. A(C 17,C 18,C 19) 111.34 -0.000028 -0.03 111.31 |
|
169. A(C 20,C 19,H 65) 110.08 -0.000105 0.08 110.16 |
|
170. A(C 20,C 19,H 64) 108.20 0.000036 0.00 108.21 |
|
171. A(C 18,C 19,C 20) 111.29 0.000078 -0.11 111.18 |
|
172. A(C 18,C 19,H 64) 109.02 -0.000122 0.03 109.05 |
|
173. A(H 64,C 19,H 65) 107.66 0.000023 0.01 107.67 |
|
174. A(C 18,C 19,H 65) 110.49 0.000085 -0.01 110.48 |
|
175. A(C 19,C 20,C 21) 121.41 0.000181 0.04 121.45 |
|
176. A(C 21,C 20,C 40) 119.99 -0.000124 0.07 120.06 |
|
177. A(C 19,C 20,C 40) 118.55 -0.000057 -0.12 118.43 |
|
178. A(C 20,C 21,C 22) 121.84 0.000067 -0.01 121.83 |
|
179. A(C 22,C 21,H 66) 117.89 -0.000178 0.05 117.94 |
|
180. A(C 20,C 21,H 66) 120.27 0.000112 -0.04 120.23 |
|
181. A(C 21,C 22,C 23) 121.82 -0.000094 0.08 121.89 |
|
182. A(C 23,C 22,C 42) 119.78 0.000053 -0.02 119.77 |
|
183. A(C 21,C 22,C 42) 118.40 0.000041 -0.06 118.34 |
|
184. A(C 22,C 23,C 24) 121.17 -0.000094 0.06 121.23 |
|
185. A(C 24,C 23,H 67) 119.32 0.000073 -0.04 119.28 |
|
186. A(C 22,C 23,H 67) 119.51 0.000020 -0.02 119.49 |
|
187. A(C 23,C 24,C 29) 119.01 0.000056 0.01 119.02 |
|
188. A(C 23,C 24,C 25) 122.35 -0.000213 0.08 122.43 |
|
189. A(C 25,C 24,C 29) 118.64 0.000159 -0.08 118.56 |
|
190. A(C 24,C 25,C 26) 120.85 0.000056 -0.00 120.85 |
|
191. A(C 26,C 25,H 68) 120.75 0.000097 -0.05 120.71 |
|
192. A(C 24,C 25,H 68) 118.40 -0.000151 0.05 118.44 |
|
193. A(C 25,C 26,C 27) 120.88 -0.000103 0.05 120.93 |
|
194. A(C 27,C 26,H 69) 118.54 -0.000065 0.02 118.57 |
|
195. A(C 25,C 26,H 69) 120.56 0.000167 -0.07 120.49 |
|
196. A(C 26,C 27,C 28) 119.27 -0.000040 -0.00 119.27 |
|
197. A(C 0,C 27,C 28) 119.66 0.000259 -0.14 119.52 |
|
198. A(C 0,C 27,C 26) 120.91 -0.000229 0.17 121.08 |
|
199. A(C 29,C 28,C 33) 119.17 0.000037 0.09 119.26 |
|
200. A(C 27,C 28,C 33) 119.61 -0.000140 -0.10 119.51 |
|
201. A(C 27,C 28,C 29) 120.93 0.000145 -0.04 120.89 |
|
202. A(C 28,C 29,C 30) 120.49 0.000171 -0.07 120.42 |
|
203. A(C 24,C 29,C 30) 120.21 0.000069 -0.04 120.17 |
|
204. A(C 24,C 29,C 28) 119.25 -0.000254 0.14 119.39 |
|
205. A(C 31,C 30,C 42) 120.11 0.000298 -0.10 120.01 |
|
206. A(C 29,C 30,C 42) 119.35 -0.000304 0.10 119.45 |
|
207. A(C 29,C 30,C 31) 120.16 -0.000049 0.10 120.26 |
|
208. A(C 32,C 31,C 34) 120.05 0.000153 -0.19 119.86 |
|
209. A(C 30,C 31,C 34) 118.79 -0.000233 0.22 119.02 |
|
210. A(C 30,C 31,C 32) 121.09 0.000064 -0.01 121.08 |
|
211. A(C 31,C 32,C 33) 118.73 -0.000048 -0.04 118.68 |
|
212. A(C 5,C 32,C 33) 120.83 -0.000078 -0.44 120.39 |
|
213. A(C 5,C 32,C 31) 120.40 0.000057 0.70 121.09 |
|
214. A(C 28,C 33,C 32) 114.09 -0.000352 0.17 114.26 |
|
215. A(C 2,C 33,C 32) 110.23 0.000005 0.37 110.60 |
|
216. A(C 2,C 33,C 28) 110.89 -0.000547 0.52 111.41 |
|
217. A(C 32,C 33,H 70) 106.91 0.000160 -0.24 106.68 |
|
218. A(C 28,C 33,H 70) 105.21 0.000344 -0.27 104.94 |
|
219. A(C 2,C 33,H 70) 109.22 0.000478 -0.64 108.57 |
|
220. A(C 35,C 34,C 36) 119.80 -0.000155 0.17 119.97 |
|
221. A(C 31,C 34,C 36) 120.98 0.000328 -0.15 120.84 |
|
222. A(C 31,C 34,C 35) 119.21 -0.000173 -0.02 119.19 |
|
223. A(C 10,C 35,C 34) 118.72 -0.000032 -0.21 118.51 |
|
224. A(C 6,C 35,C 34) 119.29 0.000272 0.34 119.63 |
|
225. A(C 6,C 35,C 10) 121.96 -0.000256 -0.10 121.87 |
|
226. A(C 37,C 36,C 41) 120.19 -0.000340 0.10 120.29 |
|
227. A(C 34,C 36,C 41) 119.59 0.000149 -0.07 119.51 |
|
228. A(C 34,C 36,C 37) 120.22 0.000193 -0.02 120.20 |
|
229. A(C 36,C 37,C 38) 119.62 0.000140 -0.05 119.57 |
|
230. A(C 11,C 37,C 38) 120.83 -0.000316 0.14 120.97 |
|
231. A(C 11,C 37,C 36) 119.44 0.000191 -0.10 119.34 |
|
232. A(C 37,C 38,C 39) 119.83 0.000057 0.01 119.84 |
|
233. A(C 14,C 38,C 39) 118.91 -0.000100 0.03 118.94 |
|
234. A(C 14,C 38,C 37) 121.25 0.000045 -0.04 121.21 |
|
235. A(C 38,C 39,C 40) 119.84 -0.000170 0.06 119.89 |
|
236. A(C 17,C 39,C 40) 120.17 0.000030 -0.02 120.16 |
|
237. A(C 17,C 39,C 38) 119.98 0.000142 -0.04 119.94 |
|
238. A(C 39,C 40,C 41) 119.87 -0.000025 -0.03 119.85 |
|
239. A(C 20,C 40,C 41) 119.64 -0.000037 -0.02 119.63 |
|
240. A(C 20,C 40,C 39) 120.46 0.000060 0.05 120.51 |
|
241. A(C 40,C 41,C 42) 120.16 0.000127 -0.08 120.08 |
|
242. A(C 36,C 41,C 42) 119.36 -0.000465 0.17 119.52 |
|
243. A(C 36,C 41,C 40) 120.47 0.000336 -0.09 120.38 |
|
244. A(C 30,C 42,C 41) 120.88 -0.000081 -0.07 120.81 |
|
245. A(C 22,C 42,C 41) 119.18 -0.000101 0.12 119.30 |
|
246. A(C 22,C 42,C 30) 119.91 0.000176 -0.04 119.87 |
|
247. D(C 2,C 1,C 0,C 27) -5.40 -0.000267 0.53 -4.87 |
|
248. D(H 44,C 1,C 0,C 27) 176.71 -0.000269 0.70 177.41 |
|
249. D(H 44,C 1,C 0,H 43) -1.56 -0.000237 0.43 -1.13 |
|
250. D(C 2,C 1,C 0,H 43) 176.33 -0.000235 0.26 176.59 |
|
251. D(C 3,C 2,C 1,H 44) -24.06 0.001214 -2.04 -26.10 |
|
252. D(C 33,C 2,C 1,C 0) 35.31 0.000665 -0.97 34.33 |
|
253. D(C 33,C 2,C 1,H 44) -146.71 0.000665 -1.14 -147.85 |
|
254. D(H 45,C 2,C 1,H 44) 97.74 0.001429 -2.11 95.63 |
|
255. D(H 45,C 2,C 1,C 0) -80.24 0.001429 -1.94 -82.18 |
|
256. D(C 3,C 2,C 1,C 0) 157.96 0.001215 -1.88 156.09 |
|
257. D(H 46,C 3,C 2,C 33) 168.47 -0.000716 1.21 169.68 |
|
258. D(C 4,C 3,C 2,C 33) -68.69 -0.000495 0.95 -67.74 |
|
259. D(C 4,C 3,C 2,C 1) 166.50 -0.001300 1.87 168.37 |
|
260. D(H 47,C 3,C 2,C 33) 49.70 -0.000819 1.35 51.05 |
|
261. D(H 46,C 3,C 2,C 1) 43.66 -0.001521 2.14 45.79 |
|
262. D(H 47,C 3,C 2,H 45) 163.72 -0.001759 2.36 166.08 |
|
263. D(C 4,C 3,C 2,H 45) 45.33 -0.001436 1.96 47.29 |
|
264. D(H 47,C 3,C 2,C 1) -75.11 -0.001623 2.28 -72.84 |
|
265. D(H 46,C 3,C 2,H 45) -77.51 -0.001657 2.22 -75.29 |
|
266. D(H 48,C 4,C 3,C 2) -78.36 -0.000462 0.39 -77.97 |
|
267. D(C 5,C 4,C 3,C 2) 43.96 0.000839 -0.93 43.03 |
|
268. D(H 48,C 4,C 3,H 47) 162.78 -0.000666 0.47 163.25 |
|
269. D(H 49,C 4,C 3,C 2) 164.39 -0.000616 0.54 164.93 |
|
270. D(H 49,C 4,C 3,H 46) -72.75 -0.000825 0.67 -72.08 |
|
271. D(H 49,C 4,C 3,H 47) 45.53 -0.000820 0.62 46.14 |
|
272. D(C 5,C 4,C 3,H 46) 166.82 0.000631 -0.80 166.02 |
|
273. D(C 5,C 4,C 3,H 47) -74.91 0.000635 -0.85 -75.76 |
|
274. D(H 48,C 4,C 3,H 46) 44.51 -0.000671 0.52 45.03 |
|
275. D(C 6,C 5,C 4,H 48) -76.45 -0.000980 1.87 -74.58 |
|
276. D(C 6,C 5,C 4,H 49) 40.71 -0.000808 1.69 42.41 |
|
277. D(C 6,C 5,C 4,C 3) 160.38 -0.002340 3.10 163.48 |
|
278. D(C 32,C 5,C 4,H 48) 111.81 0.001052 -1.04 110.78 |
|
279. D(C 32,C 5,C 4,H 49) -131.02 0.001224 -1.21 -132.24 |
|
280. D(C 32,C 5,C 4,C 3) -11.35 -0.000308 0.19 -11.16 |
|
281. D(C 35,C 6,C 5,C 4) 172.59 -0.001739 2.24 174.83 |
|
282. D(C 35,C 6,C 5,C 32) -15.47 -0.003665 5.04 -10.43 |
|
283. D(C 7,C 6,C 5,C 4) -0.27 0.000238 -0.51 -0.78 |
|
284. D(C 7,C 6,C 5,C 32) 171.67 -0.001687 2.29 173.97 |
|
285. D(H 51,C 7,C 6,C 35) 74.27 -0.000386 0.99 75.26 |
|
286. D(H 50,C 7,C 6,C 5) 6.96 -0.002295 3.46 10.42 |
|
287. D(C 8,C 7,C 6,C 35) -42.86 -0.000719 1.04 -41.82 |
|
288. D(C 8,C 7,C 6,C 5) 130.30 -0.002641 3.66 133.96 |
|
289. D(H 51,C 7,C 6,C 5) -112.57 -0.002309 3.61 -108.96 |
|
290. D(H 50,C 7,C 6,C 35) -166.19 -0.000372 0.84 -165.35 |
|
291. D(H 53,C 8,C 7,H 51) -166.96 0.000489 -1.03 -167.99 |
|
292. D(H 53,C 8,C 7,H 50) 74.47 0.000329 -0.90 73.58 |
|
293. D(H 52,C 8,C 7,H 51) 73.44 0.000494 -0.99 72.45 |
|
294. D(H 52,C 8,C 7,C 6) -169.55 0.000770 -1.07 -170.62 |
|
295. D(H 52,C 8,C 7,H 50) -45.14 0.000334 -0.85 -45.98 |
|
296. D(C 9,C 8,C 7,H 51) -48.51 0.000545 -1.02 -49.52 |
|
297. D(H 53,C 8,C 7,C 6) -49.94 0.000765 -1.12 -51.06 |
|
298. D(C 9,C 8,C 7,H 50) -167.08 0.000385 -0.88 -167.96 |
|
299. D(C 9,C 8,C 7,C 6) 68.51 0.000821 -1.11 67.40 |
|
300. D(H 55,C 9,C 8,H 53) -57.48 -0.000643 0.78 -56.70 |
|
301. D(H 55,C 9,C 8,C 7) -175.67 -0.000438 0.53 -175.14 |
|
302. D(H 55,C 9,C 8,H 52) 61.78 -0.000659 0.74 62.51 |
|
303. D(H 54,C 9,C 8,H 52) -55.41 -0.000623 0.69 -54.72 |
|
304. D(H 54,C 9,C 8,H 53) -174.67 -0.000607 0.74 -173.94 |
|
305. D(C 10,C 9,C 8,H 53) 64.54 -0.000131 0.24 64.79 |
|
306. D(H 54,C 9,C 8,C 7) 67.14 -0.000401 0.48 67.62 |
|
307. D(C 10,C 9,C 8,H 52) -176.20 -0.000147 0.20 -176.00 |
|
308. D(C 10,C 9,C 8,C 7) -53.64 0.000075 -0.01 -53.65 |
|
309. D(C 11,C 10,C 9,C 8) -164.91 -0.000639 0.99 -163.92 |
|
310. D(C 11,C 10,C 9,H 54) 74.13 -0.000392 0.62 74.75 |
|
311. D(C 35,C 10,C 9,H 55) 136.01 -0.000307 0.55 136.56 |
|
312. D(C 35,C 10,C 9,C 8) 14.25 -0.000638 0.96 15.21 |
|
313. D(C 11,C 10,C 9,H 55) -43.15 -0.000307 0.58 -42.56 |
|
314. D(C 35,C 10,C 9,H 54) -106.71 -0.000392 0.59 -106.12 |
|
315. D(C 37,C 11,C 10,C 35) -10.19 -0.000817 1.16 -9.03 |
|
316. D(C 37,C 11,C 10,C 9) 168.95 -0.000816 1.13 170.08 |
|
317. D(C 12,C 11,C 10,C 35) 175.96 0.000171 -0.21 175.76 |
|
318. D(C 12,C 11,C 10,C 9) -4.89 0.000172 -0.24 -5.13 |
|
319. D(H 57,C 12,C 11,C 37) 132.29 0.000138 0.08 132.37 |
|
320. D(H 57,C 12,C 11,C 10) -53.93 -0.000908 1.50 -52.43 |
|
321. D(H 56,C 12,C 11,C 37) -113.44 0.000019 0.17 -113.28 |
|
322. D(H 56,C 12,C 11,C 10) 60.34 -0.001027 1.58 61.92 |
|
323. D(C 13,C 12,C 11,C 37) 9.57 -0.000091 0.25 9.82 |
|
324. D(C 13,C 12,C 11,C 10) -176.65 -0.001138 1.67 -174.98 |
|
325. D(H 59,C 13,C 12,H 56) -14.51 0.000435 -0.82 -15.32 |
|
326. D(H 58,C 13,C 12,H 57) -15.16 0.000464 -0.83 -15.99 |
|
327. D(H 58,C 13,C 12,H 56) -130.51 0.000384 -0.81 -131.32 |
|
328. D(H 58,C 13,C 12,C 11) 106.92 0.000556 -0.97 105.96 |
|
329. D(H 59,C 13,C 12,C 11) -137.07 0.000607 -0.97 -138.04 |
|
330. D(C 14,C 13,C 12,H 57) -137.51 0.000493 -0.83 -138.33 |
|
331. D(C 14,C 13,C 12,H 56) 107.14 0.000413 -0.81 106.33 |
|
332. D(H 59,C 13,C 12,H 57) 100.85 0.000515 -0.84 100.01 |
|
333. D(C 14,C 13,C 12,C 11) -15.43 0.000585 -0.96 -16.39 |
|
334. D(C 38,C 14,C 13,H 58) -111.20 -0.000708 1.17 -110.03 |
|
335. D(C 38,C 14,C 13,H 59) 134.43 -0.000669 1.14 135.57 |
|
336. D(C 15,C 14,C 13,H 58) 68.25 -0.000587 0.97 69.22 |
|
337. D(C 15,C 14,C 13,H 59) -46.12 -0.000548 0.94 -45.18 |
|
338. D(C 38,C 14,C 13,C 12) 12.22 -0.000686 1.12 13.34 |
|
339. D(C 15,C 14,C 13,C 12) -168.32 -0.000565 0.92 -167.41 |
|
340. D(H 60,C 15,C 14,C 38) 178.79 -0.000023 0.04 178.83 |
|
341. D(H 60,C 15,C 14,C 13) -0.68 -0.000142 0.24 -0.44 |
|
342. D(C 16,C 15,C 14,C 38) -3.21 -0.000066 0.11 -3.10 |
|
343. D(C 16,C 15,C 14,C 13) 177.33 -0.000185 0.31 177.64 |
|
344. D(H 61,C 16,C 15,C 14) -176.87 -0.000050 0.07 -176.80 |
|
345. D(C 17,C 16,C 15,H 60) -179.30 -0.000019 0.07 -179.23 |
|
346. D(C 17,C 16,C 15,C 14) 2.70 0.000025 -0.00 2.69 |
|
347. D(H 61,C 16,C 15,H 60) 1.13 -0.000094 0.14 1.28 |
|
348. D(C 39,C 17,C 16,H 61) -178.77 0.000092 -0.14 -178.91 |
|
349. D(C 39,C 17,C 16,C 15) 1.67 0.000017 -0.07 1.60 |
|
350. D(C 18,C 17,C 16,H 61) 4.32 0.000002 -0.00 4.32 |
|
351. D(C 18,C 17,C 16,C 15) -175.24 -0.000072 0.07 -175.17 |
|
352. D(H 63,C 18,C 17,C 39) 158.99 -0.000108 0.23 159.22 |
|
353. D(H 62,C 18,C 17,C 39) -83.63 -0.000068 0.25 -83.38 |
|
354. D(H 62,C 18,C 17,C 16) 93.28 0.000018 0.12 93.40 |
|
355. D(H 63,C 18,C 17,C 16) -24.10 -0.000022 0.10 -24.00 |
|
356. D(C 19,C 18,C 17,C 39) 36.44 -0.000025 0.12 36.56 |
|
357. D(C 19,C 18,C 17,C 16) -146.65 0.000061 -0.02 -146.67 |
|
358. D(H 65,C 19,C 18,H 63) 65.44 0.000272 -0.51 64.92 |
|
359. D(H 65,C 19,C 18,C 17) -172.22 0.000143 -0.38 -172.60 |
|
360. D(H 64,C 19,C 18,H 63) -52.68 0.000267 -0.54 -53.22 |
|
361. D(H 64,C 19,C 18,H 62) -170.68 0.000255 -0.55 -171.24 |
|
362. D(H 64,C 19,C 18,C 17) 69.66 0.000138 -0.41 69.25 |
|
363. D(C 20,C 19,C 18,H 63) -171.95 0.000252 -0.50 -172.45 |
|
364. D(H 65,C 19,C 18,H 62) -52.56 0.000260 -0.53 -53.09 |
|
365. D(C 20,C 19,C 18,H 62) 70.05 0.000240 -0.51 69.54 |
|
366. D(C 20,C 19,C 18,C 17) -49.60 0.000123 -0.37 -49.97 |
|
367. D(C 40,C 20,C 19,H 65) 160.44 -0.000060 0.29 160.73 |
|
368. D(C 40,C 20,C 19,H 64) -82.16 -0.000070 0.35 -81.81 |
|
369. D(C 40,C 20,C 19,C 18) 37.59 -0.000149 0.33 37.92 |
|
370. D(C 21,C 20,C 19,H 65) -22.36 -0.000067 0.28 -22.07 |
|
371. D(C 21,C 20,C 19,H 64) 95.04 -0.000076 0.34 95.38 |
|
372. D(C 21,C 20,C 19,C 18) -145.21 -0.000156 0.32 -144.89 |
|
373. D(C 22,C 21,C 20,C 19) -174.84 -0.000178 0.29 -174.55 |
|
374. D(H 66,C 21,C 20,C 40) -178.56 -0.000103 0.14 -178.42 |
|
375. D(H 66,C 21,C 20,C 19) 4.28 -0.000098 0.15 4.44 |
|
376. D(C 22,C 21,C 20,C 40) 2.32 -0.000183 0.28 2.60 |
|
377. D(C 42,C 22,C 21,H 66) -173.34 0.000209 -0.28 -173.62 |
|
378. D(C 42,C 22,C 21,C 20) 5.81 0.000290 -0.41 5.39 |
|
379. D(C 23,C 22,C 21,H 66) 6.93 0.000406 -0.60 6.33 |
|
380. D(C 23,C 22,C 21,C 20) -173.93 0.000487 -0.73 -174.66 |
|
381. D(H 67,C 23,C 22,C 42) -178.18 -0.000063 0.12 -178.06 |
|
382. D(H 67,C 23,C 22,C 21) 1.55 -0.000263 0.44 1.99 |
|
383. D(C 24,C 23,C 22,C 42) 1.39 -0.000307 0.43 1.83 |
|
384. D(C 24,C 23,C 22,C 21) -178.88 -0.000506 0.76 -178.12 |
|
385. D(C 29,C 24,C 23,H 67) -175.16 0.000219 -0.35 -175.51 |
|
386. D(C 29,C 24,C 23,C 22) 5.27 0.000462 -0.67 4.60 |
|
387. D(C 25,C 24,C 23,H 67) 4.34 0.000501 -0.79 3.54 |
|
388. D(C 25,C 24,C 23,C 22) -175.24 0.000745 -1.11 -176.35 |
|
389. D(H 68,C 25,C 24,C 29) 179.45 -0.000216 0.32 179.77 |
|
390. D(H 68,C 25,C 24,C 23) -0.05 -0.000497 0.75 0.71 |
|
391. D(C 26,C 25,C 24,C 29) -0.13 -0.000313 0.43 0.30 |
|
392. D(C 26,C 25,C 24,C 23) -179.62 -0.000594 0.87 -178.76 |
|
393. D(H 69,C 26,C 25,H 68) 2.09 0.000299 -0.39 1.70 |
|
394. D(H 69,C 26,C 25,C 24) -178.34 0.000398 -0.51 -178.85 |
|
395. D(C 27,C 26,C 25,H 68) -176.59 0.000318 -0.44 -177.04 |
|
396. D(C 27,C 26,C 25,C 24) 2.97 0.000416 -0.56 2.41 |
|
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000034 -0.01 179.23 |
|
398. D(C 28,C 27,C 26,C 25) -2.05 -0.000049 0.04 -2.01 |
|
399. D(C 0,C 27,C 26,H 69) -5.34 -0.000156 0.33 -5.01 |
|
400. D(C 0,C 27,C 26,C 25) 173.37 -0.000171 0.38 173.75 |
|
401. D(C 28,C 27,C 0,H 43) 166.37 -0.000092 0.33 166.70 |
|
402. D(C 28,C 27,C 0,C 1) -11.97 -0.000066 0.07 -11.90 |
|
403. D(C 26,C 27,C 0,H 43) -9.03 0.000045 -0.02 -9.05 |
|
404. D(C 26,C 27,C 0,C 1) 172.63 0.000071 -0.28 172.35 |
|
405. D(C 33,C 28,C 27,C 26) 171.97 0.000015 -0.04 171.94 |
|
406. D(C 33,C 28,C 27,C 0) -3.50 0.000158 -0.39 -3.89 |
|
407. D(C 29,C 28,C 27,C 26) -1.77 -0.000434 0.61 -1.16 |
|
408. D(C 29,C 28,C 27,C 0) -177.25 -0.000290 0.26 -176.99 |
|
409. D(C 30,C 29,C 28,C 33) 13.33 0.000434 -0.60 12.73 |
|
410. D(C 30,C 29,C 28,C 27) -172.90 0.000870 -1.26 -174.16 |
|
411. D(C 24,C 29,C 28,C 33) -169.22 0.000081 -0.07 -169.28 |
|
412. D(C 24,C 29,C 28,C 27) 4.55 0.000517 -0.72 3.83 |
|
413. D(C 30,C 29,C 24,C 25) 173.87 -0.000500 0.74 174.61 |
|
414. D(C 30,C 29,C 24,C 23) -6.61 -0.000230 0.31 -6.30 |
|
415. D(C 28,C 29,C 24,C 25) -3.58 -0.000151 0.20 -3.38 |
|
416. D(C 28,C 29,C 24,C 23) 175.93 0.000119 -0.22 175.71 |
|
417. D(C 42,C 30,C 29,C 28) 178.68 -0.000524 0.83 179.50 |
|
418. D(C 42,C 30,C 29,C 24) 1.25 -0.000160 0.28 1.53 |
|
419. D(C 31,C 30,C 29,C 28) 5.76 -0.000036 0.09 5.85 |
|
420. D(C 31,C 30,C 29,C 24) -171.67 0.000328 -0.46 -172.13 |
|
421. D(C 34,C 31,C 30,C 42) -4.64 -0.000040 0.05 -4.59 |
|
422. D(C 34,C 31,C 30,C 29) 168.21 -0.000575 0.82 169.03 |
|
423. D(C 32,C 31,C 30,C 42) 178.50 0.000301 -0.39 178.10 |
|
424. D(C 32,C 31,C 30,C 29) -8.64 -0.000235 0.37 -8.27 |
|
425. D(C 33,C 32,C 31,C 34) 175.44 0.000466 -0.73 174.71 |
|
426. D(C 33,C 32,C 31,C 30) -7.74 0.000110 -0.26 -8.00 |
|
427. D(C 5,C 32,C 31,C 34) -7.13 -0.001284 1.53 -5.60 |
|
428. D(C 5,C 32,C 31,C 30) 169.69 -0.001641 2.00 171.69 |
|
429. D(C 33,C 32,C 5,C 6) -169.08 0.001403 -1.80 -170.88 |
|
430. D(C 33,C 32,C 5,C 4) 2.67 -0.000582 1.05 3.73 |
|
431. D(C 31,C 32,C 5,C 6) 13.54 0.003190 -4.15 9.40 |
|
432. D(C 31,C 32,C 5,C 4) -174.70 0.001205 -1.29 -175.99 |
|
433. D(H 70,C 33,C 32,C 5) 91.88 0.001562 -2.19 89.69 |
|
434. D(C 28,C 33,C 32,C 31) 25.17 0.000138 -0.22 24.95 |
|
435. D(C 28,C 33,C 32,C 5) -152.25 0.001893 -2.58 -154.83 |
|
436. D(C 2,C 33,C 32,C 5) -26.72 0.000892 -1.49 -28.21 |
|
437. D(H 70,C 33,C 28,C 29) 88.75 -0.000205 0.27 89.02 |
|
438. D(H 70,C 33,C 28,C 27) -85.10 -0.000652 0.92 -84.19 |
|
439. D(C 32,C 33,C 28,C 29) -28.11 -0.000432 0.64 -27.47 |
|
440. D(C 32,C 33,C 28,C 27) 158.04 -0.000880 1.28 159.32 |
|
441. D(C 2,C 33,C 28,C 29) -153.29 0.000282 -0.38 -153.66 |
|
442. D(C 2,C 33,C 28,C 27) 32.86 -0.000165 0.27 33.13 |
|
443. D(H 70,C 33,C 2,H 45) -174.47 -0.000395 0.54 -173.93 |
|
444. D(H 70,C 33,C 2,C 3) -58.30 -0.000798 1.01 -57.28 |
|
445. D(H 70,C 33,C 2,C 1) 68.72 -0.000009 0.09 68.81 |
|
446. D(C 32,C 33,C 2,H 45) -57.29 0.000086 0.09 -57.20 |
|
447. D(C 32,C 33,C 2,C 3) 58.89 -0.000317 0.56 59.45 |
|
448. D(C 2,C 33,C 32,C 31) 150.70 -0.000862 0.87 151.57 |
|
449. D(C 32,C 33,C 2,C 1) -174.10 0.000471 -0.36 -174.46 |
|
450. D(C 28,C 33,C 2,H 45) 70.03 -0.000784 0.94 70.97 |
|
451. D(C 28,C 33,C 2,C 3) -173.79 -0.001187 1.41 -172.38 |
|
452. D(H 70,C 33,C 32,C 31) -90.70 -0.000193 0.17 -90.53 |
|
453. D(C 28,C 33,C 2,C 1) -46.78 -0.000398 0.49 -46.29 |
|
454. D(C 36,C 34,C 31,C 32) -176.77 -0.000187 0.31 -176.47 |
|
455. D(C 36,C 34,C 31,C 30) 6.34 0.000152 -0.14 6.20 |
|
456. D(C 35,C 34,C 31,C 32) 2.53 -0.000217 0.26 2.79 |
|
457. D(C 35,C 34,C 31,C 30) -174.36 0.000122 -0.19 -174.55 |
|
458. D(C 10,C 35,C 34,C 31) 177.41 0.000235 -0.18 177.23 |
|
459. D(C 6,C 35,C 34,C 36) 174.93 -0.000379 0.44 175.37 |
|
460. D(C 6,C 35,C 34,C 31) -4.38 -0.000353 0.49 -3.89 |
|
461. D(C 34,C 35,C 10,C 11) 10.08 0.000203 -0.36 9.72 |
|
462. D(C 34,C 35,C 10,C 9) -169.07 0.000206 -0.33 -169.40 |
|
463. D(C 6,C 35,C 10,C 11) -168.08 0.000797 -1.05 -169.13 |
|
464. D(C 6,C 35,C 10,C 9) 12.77 0.000800 -1.02 11.75 |
|
465. D(C 34,C 35,C 6,C 7) -175.64 0.000522 -0.74 -176.38 |
|
466. D(C 34,C 35,C 6,C 5) 10.98 0.002288 -3.16 7.83 |
|
467. D(C 10,C 35,C 6,C 7) 2.51 -0.000081 -0.06 2.46 |
|
468. D(C 10,C 35,C 34,C 36) -3.28 0.000209 -0.22 -3.50 |
|
469. D(C 10,C 35,C 6,C 5) -170.87 0.001685 -2.47 -173.34 |
|
470. D(C 41,C 36,C 34,C 35) 177.20 -0.000258 0.35 177.55 |
|
471. D(C 41,C 36,C 34,C 31) -3.50 -0.000288 0.30 -3.20 |
|
472. D(C 37,C 36,C 34,C 35) -3.30 0.000012 -0.02 -3.32 |
|
473. D(C 37,C 36,C 34,C 31) 176.00 -0.000019 -0.07 175.93 |
|
474. D(C 38,C 37,C 36,C 34) 179.64 -0.000393 0.51 180.14 |
|
475. D(C 11,C 37,C 36,C 41) -177.16 -0.000361 0.48 -176.68 |
|
476. D(C 11,C 37,C 36,C 34) 3.34 -0.000635 0.86 4.20 |
|
477. D(C 38,C 37,C 11,C 12) 0.82 -0.000288 0.37 1.19 |
|
478. D(C 38,C 37,C 11,C 10) -172.83 0.000765 -1.07 -173.90 |
|
479. D(C 36,C 37,C 11,C 12) 177.07 -0.000025 0.01 177.08 |
|
480. D(C 38,C 37,C 36,C 41) -0.86 -0.000119 0.13 -0.74 |
|
481. D(C 36,C 37,C 11,C 10) 3.42 0.001028 -1.43 1.99 |
|
482. D(C 39,C 38,C 37,C 36) -2.07 0.000052 -0.07 -2.14 |
|
483. D(C 39,C 38,C 37,C 11) 174.17 0.000317 -0.43 173.74 |
|
484. D(C 14,C 38,C 37,C 36) 178.82 -0.000091 0.11 178.94 |
|
485. D(C 14,C 38,C 37,C 11) -4.93 0.000174 -0.25 -5.18 |
|
486. D(C 39,C 38,C 14,C 15) -0.60 0.000066 -0.15 -0.74 |
|
487. D(C 39,C 38,C 14,C 13) 178.85 0.000188 -0.35 178.50 |
|
488. D(C 37,C 38,C 14,C 15) 178.52 0.000209 -0.33 178.19 |
|
489. D(C 37,C 38,C 14,C 13) -2.04 0.000331 -0.53 -2.57 |
|
490. D(C 40,C 39,C 38,C 14) -176.04 0.000155 -0.16 -176.20 |
|
491. D(C 17,C 39,C 38,C 37) -174.24 -0.000159 0.26 -173.98 |
|
492. D(C 17,C 39,C 38,C 14) 4.89 -0.000018 0.08 4.97 |
|
493. D(C 40,C 39,C 17,C 18) -7.55 -0.000103 0.13 -7.42 |
|
494. D(C 40,C 39,C 17,C 16) 175.50 -0.000194 0.27 175.76 |
|
495. D(C 38,C 39,C 17,C 18) 171.52 0.000068 -0.11 171.41 |
|
496. D(C 40,C 39,C 38,C 37) 4.83 0.000014 0.02 4.85 |
|
497. D(C 38,C 39,C 17,C 16) -5.44 -0.000022 0.03 -5.41 |
|
498. D(C 41,C 40,C 20,C 21) -7.92 -0.000035 0.03 -7.89 |
|
499. D(C 41,C 40,C 20,C 19) 169.32 -0.000032 0.02 169.34 |
|
500. D(C 39,C 40,C 20,C 21) 173.93 0.000058 -0.10 173.83 |
|
501. D(C 39,C 40,C 20,C 19) -8.83 0.000060 -0.11 -8.94 |
|
502. D(C 41,C 40,C 39,C 38) -4.69 -0.000013 -0.03 -4.71 |
|
503. D(C 41,C 40,C 39,C 17) 174.38 0.000161 -0.26 174.12 |
|
504. D(C 20,C 40,C 39,C 38) 173.46 -0.000106 0.10 173.56 |
|
505. D(C 20,C 40,C 39,C 17) -7.47 0.000068 -0.13 -7.60 |
|
506. D(C 42,C 41,C 40,C 39) -176.62 0.000070 -0.08 -176.70 |
|
507. D(C 42,C 41,C 40,C 20) 5.22 0.000160 -0.20 5.01 |
|
508. D(C 36,C 41,C 40,C 39) 1.76 -0.000047 0.08 1.84 |
|
509. D(C 36,C 41,C 40,C 20) -176.41 0.000044 -0.05 -176.45 |
|
510. D(C 42,C 41,C 36,C 37) 179.41 0.000014 0.02 179.42 |
|
511. D(C 42,C 41,C 36,C 34) -1.09 0.000286 -0.36 -1.45 |
|
512. D(C 40,C 41,C 36,C 37) 1.02 0.000120 -0.13 0.88 |
|
513. D(C 40,C 41,C 36,C 34) -179.48 0.000392 -0.51 -179.99 |
|
514. D(C 30,C 42,C 41,C 36) 2.75 -0.000196 0.29 3.04 |
|
515. D(C 22,C 42,C 41,C 40) 2.90 -0.000054 0.07 2.97 |
|
516. D(C 22,C 42,C 41,C 36) -175.49 0.000049 -0.08 -175.57 |
|
517. D(C 41,C 42,C 30,C 31) 0.14 0.000061 -0.14 0.00 |
|
518. D(C 41,C 42,C 30,C 29) -172.78 0.000575 -0.90 -173.68 |
|
519. D(C 22,C 42,C 30,C 31) 178.37 -0.000191 0.23 178.60 |
|
520. D(C 22,C 42,C 30,C 29) 5.45 0.000323 -0.52 4.93 |
|
521. D(C 41,C 42,C 22,C 23) 171.40 -0.000356 0.54 171.94 |
|
522. D(C 41,C 42,C 22,C 21) -8.33 -0.000163 0.23 -8.11 |
|
523. D(C 30,C 42,C 22,C 23) -6.85 -0.000109 0.18 -6.67 |
|
524. D(C 30,C 42,C 41,C 40) -178.86 -0.000299 0.44 -178.42 |
|
525. D(C 30,C 42,C 22,C 21) 173.41 0.000085 -0.13 173.27 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 54 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.901112 -2.363545 4.561345 |
|
C 5.806917 -2.034232 3.274626 |
|
C 6.959811 -1.388170 2.568147 |
|
C 6.968256 -1.576258 1.059571 |
|
C 8.005512 -0.646256 0.441620 |
|
C 9.313189 -0.596622 1.200030 |
|
C 10.442106 -0.075433 0.573260 |
|
C 10.430715 0.431575 -0.841459 |
|
C 11.151957 1.771436 -0.874501 |
|
C 12.619761 1.513433 -0.570892 |
|
C 12.780648 0.744143 0.713493 |
|
C 14.007676 0.695655 1.333918 |
|
C 15.183430 1.324507 0.636644 |
|
C 16.554510 1.151360 1.294635 |
|
C 16.541980 0.716571 2.729930 |
|
C 17.714639 0.797802 3.447421 |
|
C 17.758053 0.456063 4.795742 |
|
C 16.637301 -0.024476 5.428799 |
|
C 16.639085 -0.295408 6.904656 |
|
C 15.747918 -1.480935 7.251024 |
|
C 14.391123 -1.339958 6.626984 |
|
C 13.271745 -1.778184 7.258798 |
|
C 11.998117 -1.753223 6.630051 |
|
C 10.839368 -2.097547 7.308731 |
|
C 9.599122 -2.105610 6.666350 |
|
C 8.392181 -2.379120 7.351279 |
|
C 7.202531 -2.403247 6.687733 |
|
C 7.146525 -2.206186 5.290724 |
|
C 8.314842 -1.944323 4.596913 |
|
C 9.544445 -1.849059 5.267328 |
|
C 10.713541 -1.459797 4.569298 |
|
C 10.631028 -1.037347 3.197040 |
|
C 9.442599 -1.161619 2.473853 |
|
C 8.292655 -1.914213 3.095046 |
|
C 11.761480 -0.435210 2.595055 |
|
C 11.649243 0.086240 1.285459 |
|
C 12.999932 -0.364709 3.281595 |
|
C 14.134228 0.158296 2.639886 |
|
C 15.380186 0.220378 3.345723 |
|
C 15.447275 -0.202167 4.694272 |
|
C 14.300769 -0.785200 5.315617 |
|
C 13.088752 -0.846104 4.621499 |
|
C 11.926550 -1.361324 5.259786 |
|
H 5.061407 -2.780093 5.099731 |
|
H 4.896891 -2.185454 2.712704 |
|
H 6.934147 -0.309489 2.795879 |
|
H 5.981376 -1.392044 0.630332 |
|
H 7.241836 -2.610834 0.833873 |
|
H 7.604864 0.372016 0.394315 |
|
H 8.189836 -0.978526 -0.582305 |
|
H 9.429142 0.516019 -1.253622 |
|
H 10.992880 -0.277038 -1.460528 |
|
H 11.034202 2.266623 -1.839606 |
|
H 10.734180 2.422967 -0.103004 |
|
H 13.073514 0.950825 -1.395163 |
|
H 13.151817 2.465231 -0.501172 |
|
H 14.978782 2.394504 0.523919 |
|
H 15.225567 0.911897 -0.375800 |
|
H 17.146652 0.423604 0.729763 |
|
H 17.096472 2.099533 1.237408 |
|
H 18.609575 1.162557 2.962515 |
|
H 18.679108 0.578373 5.348036 |
|
H 16.264666 0.596934 7.419880 |
|
H 17.659303 -0.473150 7.251094 |
|
H 16.207985 -2.398671 6.866559 |
|
H 15.654911 -1.585330 8.333884 |
|
H 13.333426 -2.175668 8.262845 |
|
H 10.894538 -2.363408 8.355250 |
|
H 8.436192 -2.577437 8.412769 |
|
H 6.281282 -2.594538 7.220150 |
|
H 8.401329 -2.970889 2.786664 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.151486 -4.466453 8.619693 |
|
1 C 6.0000 0 12.011 10.973483 -3.844142 6.188147 |
|
2 C 6.0000 0 12.011 13.152137 -2.623260 4.853094 |
|
3 C 6.0000 0 12.011 13.168095 -2.978696 2.002299 |
|
4 C 6.0000 0 12.011 15.128226 -1.221246 0.834542 |
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5 C 6.0000 0 12.011 17.599377 -1.127453 2.267729 |
|
6 C 6.0000 0 12.011 19.732721 -0.142548 1.083304 |
|
7 C 6.0000 0 12.011 19.711194 0.815558 -1.590127 |
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8 C 6.0000 0 12.011 21.074145 3.347529 -1.652567 |
|
9 C 6.0000 0 12.011 23.847892 2.859973 -1.078830 |
|
10 C 6.0000 0 12.011 24.151925 1.406227 1.348306 |
|
11 C 6.0000 0 12.011 26.470671 1.314598 2.520741 |
|
12 C 6.0000 0 12.011 28.692525 2.502955 1.203082 |
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13 C 6.0000 0 12.011 31.283490 2.175755 2.446505 |
|
14 C 6.0000 0 12.011 31.259812 1.354123 5.158819 |
|
15 C 6.0000 0 12.011 33.475816 1.507627 6.514681 |
|
16 C 6.0000 0 12.011 33.557857 0.861834 9.062640 |
|
17 C 6.0000 0 12.011 31.439942 -0.046253 10.258943 |
|
18 C 6.0000 0 12.011 31.443314 -0.558239 13.047910 |
|
19 C 6.0000 0 12.011 29.759252 -2.798561 13.702450 |
|
20 C 6.0000 0 12.011 27.195281 -2.532154 12.523185 |
|
21 C 6.0000 0 12.011 25.079964 -3.360282 13.717141 |
|
22 C 6.0000 0 12.011 22.673156 -3.313111 12.528981 |
|
23 C 6.0000 0 12.011 20.483438 -3.963790 13.811499 |
|
24 C 6.0000 0 12.011 18.139712 -3.979026 12.597575 |
|
25 C 6.0000 0 12.011 15.858924 -4.495885 13.891904 |
|
26 C 6.0000 0 12.011 13.610811 -4.541478 12.637984 |
|
27 C 6.0000 0 12.011 13.504975 -4.169087 9.998019 |
|
28 C 6.0000 0 12.011 15.712774 -3.674238 8.686907 |
|
29 C 6.0000 0 12.011 18.036387 -3.494215 9.953806 |
|
30 C 6.0000 0 12.011 20.245659 -2.758617 8.634721 |
|
31 C 6.0000 0 12.011 20.089732 -1.960302 6.041530 |
|
32 C 6.0000 0 12.011 17.843926 -2.195141 4.674906 |
|
33 C 6.0000 0 12.011 15.670846 -3.617339 5.848790 |
|
34 C 6.0000 0 12.011 22.225975 -0.822427 4.903944 |
|
35 C 6.0000 0 12.011 22.013879 0.162970 2.429166 |
|
36 C 6.0000 0 12.011 24.566310 -0.689200 6.201316 |
|
37 C 6.0000 0 12.011 26.709820 0.299136 4.988662 |
|
38 C 6.0000 0 12.011 29.064339 0.416455 6.322499 |
|
39 C 6.0000 0 12.011 29.191119 -0.382040 8.870889 |
|
40 C 6.0000 0 12.011 27.024536 -1.483813 10.045060 |
|
41 C 6.0000 0 12.011 24.734158 -1.598905 8.733367 |
|
42 C 6.0000 0 12.011 22.537913 -2.572529 9.939556 |
|
43 H 1.0000 0 1.008 9.564672 -5.253615 9.637096 |
|
44 H 1.0000 0 1.008 9.253783 -4.129909 5.126267 |
|
45 H 1.0000 0 1.008 13.103638 -0.584849 5.283446 |
|
46 H 1.0000 0 1.008 11.303163 -2.630582 1.191155 |
|
47 H 1.0000 0 1.008 13.685086 -4.933762 1.575792 |
|
48 H 1.0000 0 1.008 14.371110 0.703008 0.745148 |
|
49 H 1.0000 0 1.008 15.476547 -1.849146 -1.100398 |
|
50 H 1.0000 0 1.008 17.818497 0.975134 -2.369003 |
|
51 H 1.0000 0 1.008 20.773533 -0.523525 -2.759998 |
|
52 H 1.0000 0 1.008 20.851619 4.283296 -3.476352 |
|
53 H 1.0000 0 1.008 20.284661 4.578744 -0.194650 |
|
54 H 1.0000 0 1.008 24.705360 1.796799 -2.636475 |
|
55 H 1.0000 0 1.008 24.853332 4.658612 -0.947078 |
|
56 H 1.0000 0 1.008 28.305796 4.524958 0.990063 |
|
57 H 1.0000 0 1.008 28.772151 1.723235 -0.710158 |
|
58 H 1.0000 0 1.008 32.402477 0.800496 1.379052 |
|
59 H 1.0000 0 1.008 32.307649 3.967542 2.338363 |
|
60 H 1.0000 0 1.008 35.167001 2.196914 5.598342 |
|
61 H 1.0000 0 1.008 35.298399 1.092966 10.106324 |
|
62 H 1.0000 0 1.008 30.735765 1.128042 14.021541 |
|
63 H 1.0000 0 1.008 33.371246 -0.894124 13.702582 |
|
64 H 1.0000 0 1.008 30.628652 -4.532831 12.975915 |
|
65 H 1.0000 0 1.008 29.583495 -2.995840 15.748759 |
|
66 H 1.0000 0 1.008 25.196523 -4.111417 15.614514 |
|
67 H 1.0000 0 1.008 20.587693 -4.466194 15.789134 |
|
68 H 1.0000 0 1.008 15.942092 -4.870651 15.897829 |
|
69 H 1.0000 0 1.008 11.869902 -4.902967 13.644106 |
|
70 H 1.0000 0 1.008 15.876210 -5.614166 5.266031 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:55.647 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.09961925790277 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.5038575 -0.108504E+03 0.106E-01 1.49 0.0 T |
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2 -108.5038588 -0.136576E-05 0.622E-02 1.49 1.0 T |
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3 -108.5038397 0.191676E-04 0.155E-02 1.49 1.0 T |
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4 -108.5038605 -0.208150E-04 0.200E-03 1.49 5.9 T |
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5 -108.5038606 -0.139039E-06 0.110E-03 1.49 10.8 T |
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6 -108.5038606 -0.335340E-07 0.517E-04 1.49 23.0 T |
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7 -108.5038607 -0.129014E-07 0.149E-04 1.49 79.7 T |
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|
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*** convergence criteria satisfied after 7 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6498278 -17.6827 |
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... ... ... ... |
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94 2.0000 -0.3837189 -10.4415 |
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95 2.0000 -0.3820760 -10.3968 |
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96 2.0000 -0.3818380 -10.3903 |
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97 2.0000 -0.3720513 -10.1240 |
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98 2.0000 -0.3665640 -9.9747 |
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99 2.0000 -0.3622901 -9.8584 |
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100 2.0000 -0.3344569 -9.1010 (HOMO) |
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101 -0.2796215 -7.6089 (LUMO) |
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102 -0.2453454 -6.6762 |
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103 -0.2393690 -6.5136 |
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104 -0.2281703 -6.2088 |
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105 -0.2190671 -5.9611 |
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... ... ... |
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200 0.7598506 20.6766 |
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------------------------------------------------------------- |
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HL-Gap 0.0548353 Eh 1.4921 eV |
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Fermi-level -0.3070392 Eh -8.3550 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.204 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.291%) |
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Dispersion ... 0 min, 0.001 sec ( 0.718%) |
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classical contributions ... 0 min, 0.000 sec ( 0.169%) |
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integral evaluation ... 0 min, 0.020 sec ( 9.920%) |
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iterations ... 0 min, 0.079 sec ( 38.985%) |
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molecular gradient ... 0 min, 0.101 sec ( 49.523%) |
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printout ... 0 min, 0.001 sec ( 0.388%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.574405641427 Eh :: |
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:: gradient norm 0.021901347439 Eh/a0 :: |
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:: HOMO-LUMO gap 1.492145062224 eV :: |
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::.................................................:: |
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:: SCC energy -108.503860650978 Eh :: |
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:: -> isotropic ES 0.005605019935 Eh :: |
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:: -> anisotropic ES 0.012078970165 Eh :: |
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:: -> anisotropic XC 0.046785952733 Eh :: |
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:: -> dispersion -0.113117999620 Eh :: |
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:: repulsion energy 1.929718878068 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
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| TOTAL ENERGY -106.574405641427 Eh | |
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| GRADIENT NORM 0.021901347439 Eh/α | |
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| HOMO-LUMO GAP 1.492145062224 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:55.880 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.233 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.233 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.204 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.203 sec |
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* ratio c/w: 0.996 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.574405641430 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
|
Calculating the G,G- and P matrices .... done |
|
Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
|
Number of atoms .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.574405641 Eh |
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Current gradient norm .... 0.021901347 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.859282817 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.005151737 0.006261303 0.012399567 0.014202897 0.015135223 |
|
Length of the computed step .... 0.595264752 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.005152 |
|
iter: 1 x= -0.010439 g= 49.994534 f(x)= 0.264340 |
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iter: 2 x= -0.015561 g= 19.220412 f(x)= 0.098448 |
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iter: 3 x= -0.018560 g= 9.544244 f(x)= 0.028620 |
|
iter: 4 x= -0.019222 g= 6.767160 f(x)= 0.004483 |
|
iter: 5 x= -0.019247 g= 6.304378 f(x)= 0.000156 |
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iter: 6 x= -0.019247 g= 6.287955 f(x)= 0.000000 |
|
iter: 7 x= -0.019247 g= 6.287933 f(x)= 0.000000 |
|
iter: 8 x= -0.019247 g= 6.287933 f(x)= 0.000000 |
|
The output lambda is .... -0.019247 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0317793066 RMS(Int)= 0.4745379300 |
|
Iter 1: RMS(Cart)= 0.0006251769 RMS(Int)= 0.0001840003 |
|
Iter 2: RMS(Cart)= 0.0000147180 RMS(Int)= 0.0000075771 |
|
Iter 3: RMS(Cart)= 0.0000006770 RMS(Int)= 0.0000001974 |
|
Iter 4: RMS(Cart)= 0.0000000195 RMS(Int)= 0.0000000096 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0030982601 0.0000050000 NO |
|
RMS gradient 0.0004218864 0.0001000000 NO |
|
MAX gradient 0.0024851156 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0804904812 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0019 Max(Angles) 0.88 |
|
Max(Dihed) 4.61 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3315 0.000031 0.0002 1.3317 |
|
2. B(C 2,C 1) 1.4986 0.000002 0.0010 1.4995 |
|
3. B(C 3,C 2) 1.5203 -0.000129 0.0008 1.5211 |
|
4. B(C 4,C 3) 1.5240 -0.000046 0.0009 1.5250 |
|
5. B(C 5,C 4) 1.5125 -0.000569 -0.0000 1.5125 |
|
6. B(C 6,C 5) 1.3925 0.001917 -0.0018 1.3907 |
|
7. B(C 7,C 6) 1.5029 -0.000001 0.0002 1.5031 |
|
8. B(C 8,C 7) 1.5220 0.000221 -0.0002 1.5218 |
|
9. B(C 9,C 8) 1.5209 -0.000043 -0.0002 1.5207 |
|
10. B(C 10,C 9) 1.5058 -0.000133 -0.0000 1.5057 |
|
11. B(C 11,C 10) 1.3758 0.000187 -0.0010 1.3748 |
|
12. B(C 12,C 11) 1.5047 -0.000082 0.0003 1.5050 |
|
13. B(C 13,C 12) 1.5306 0.000009 -0.0001 1.5305 |
|
14. B(C 14,C 13) 1.4998 -0.000000 -0.0002 1.4996 |
|
15. B(C 15,C 14) 1.3771 0.000053 -0.0003 1.3769 |
|
16. B(C 16,C 15) 1.3916 -0.000074 0.0003 1.3920 |
|
17. B(C 17,C 16) 1.3740 0.000079 -0.0002 1.3738 |
|
18. B(C 18,C 17) 1.5005 -0.000011 -0.0000 1.5005 |
|
19. B(C 19,C 18) 1.5230 0.000038 -0.0001 1.5229 |
|
20. B(C 20,C 19) 1.5001 0.000025 0.0000 1.5001 |
|
21. B(C 21,C 20) 1.3580 0.000049 -0.0001 1.3579 |
|
22. B(C 22,C 21) 1.4206 0.000008 0.0001 1.4206 |
|
23. B(C 23,C 22) 1.3863 0.000050 -0.0000 1.3863 |
|
24. B(C 24,C 23) 1.3968 0.000123 -0.0000 1.3967 |
|
25. B(C 25,C 24) 1.4144 -0.000131 0.0003 1.4147 |
|
26. B(C 26,C 25) 1.3624 0.000077 0.0002 1.3626 |
|
27. B(C 27,C 26) 1.4120 -0.000059 -0.0003 1.4117 |
|
28. B(C 27,C 0) 1.4518 -0.000259 0.0000 1.4519 |
|
29. B(C 28,C 27) 1.3838 0.000255 -0.0005 1.3833 |
|
30. B(C 29,C 28) 1.4037 -0.000352 0.0004 1.4041 |
|
31. B(C 29,C 24) 1.4234 0.000088 -0.0002 1.4232 |
|
32. B(C 30,C 29) 1.4162 0.000208 -0.0001 1.4161 |
|
33. B(C 31,C 30) 1.4382 -0.000651 0.0009 1.4390 |
|
34. B(C 32,C 31) 1.3967 0.000684 -0.0013 1.3954 |
|
35. B(C 32,C 5) 1.3995 -0.001143 -0.0002 1.3993 |
|
36. B(C 33,C 32) 1.5082 0.000693 -0.0018 1.5064 |
|
37. B(C 33,C 28) 1.5023 0.000534 -0.0019 1.5004 |
|
38. B(C 33,C 2) 1.5267 0.000196 0.0001 1.5268 |
|
39. B(C 34,C 31) 1.4152 -0.000314 0.0007 1.4159 |
|
40. B(C 35,C 34) 1.4141 0.000491 -0.0001 1.4139 |
|
41. B(C 35,C 10) 1.4283 0.000436 0.0003 1.4286 |
|
42. B(C 35,C 6) 1.4109 -0.000960 0.0003 1.4111 |
|
43. B(C 36,C 34) 1.4178 -0.000235 0.0006 1.4183 |
|
44. B(C 37,C 36) 1.4043 -0.000046 -0.0001 1.4041 |
|
45. B(C 37,C 11) 1.4179 -0.000066 0.0002 1.4181 |
|
46. B(C 38,C 37) 1.4333 -0.000052 -0.0003 1.4331 |
|
47. B(C 38,C 14) 1.4054 -0.000139 0.0004 1.4058 |
|
48. B(C 39,C 38) 1.4148 0.000120 -0.0004 1.4143 |
|
49. B(C 39,C 17) 1.4097 0.000005 0.0003 1.4100 |
|
50. B(C 40,C 39) 1.4285 -0.000097 -0.0001 1.4284 |
|
51. B(C 40,C 20) 1.4267 -0.000070 0.0001 1.4268 |
|
52. B(C 41,C 40) 1.3980 0.000261 -0.0000 1.3980 |
|
53. B(C 41,C 36) 1.4265 0.000099 -0.0001 1.4265 |
|
54. B(C 42,C 41) 1.4225 0.000077 -0.0002 1.4224 |
|
55. B(C 42,C 30) 1.3992 0.000351 -0.0005 1.3987 |
|
56. B(C 42,C 22) 1.4270 0.000006 0.0001 1.4271 |
|
57. B(H 43,C 0) 1.0810 0.000041 0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0802 -0.000032 0.0001 1.0803 |
|
59. B(H 45,C 2) 1.1028 0.000159 -0.0007 1.1021 |
|
60. B(H 46,C 3) 1.0918 -0.000060 0.0001 1.0920 |
|
61. B(H 47,C 3) 1.0937 0.000056 -0.0000 1.0936 |
|
62. B(H 48,C 4) 1.0953 -0.000001 0.0008 1.0961 |
|
63. B(H 49,C 4) 1.0922 0.000115 -0.0006 1.0916 |
|
64. B(H 50,C 7) 1.0864 -0.000105 0.0001 1.0865 |
|
65. B(H 51,C 7) 1.0961 0.000068 0.0002 1.0963 |
|
66. B(H 52,C 8) 1.0911 -0.000072 0.0001 1.0912 |
|
67. B(H 53,C 8) 1.0928 0.000042 -0.0001 1.0927 |
|
68. B(H 54,C 9) 1.0963 0.000024 -0.0002 1.0961 |
|
69. B(H 55,C 9) 1.0926 0.000026 0.0000 1.0927 |
|
70. B(H 56,C 12) 1.0952 -0.000045 0.0001 1.0954 |
|
71. B(H 57,C 12) 1.0941 0.000051 -0.0001 1.0940 |
|
72. B(H 58,C 13) 1.0951 -0.000039 0.0001 1.0952 |
|
73. B(H 59,C 13) 1.0936 0.000026 -0.0000 1.0936 |
|
74. B(H 60,C 15) 1.0812 0.000017 -0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0809 0.000007 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0963 -0.000004 0.0001 1.0964 |
|
77. B(H 63,C 18) 1.0920 -0.000011 -0.0000 1.0920 |
|
78. B(H 64,C 19) 1.0962 -0.000001 -0.0000 1.0962 |
|
79. B(H 65,C 19) 1.0918 -0.000007 0.0000 1.0919 |
|
80. B(H 66,C 21) 1.0816 0.000009 -0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000019 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0808 0.000011 -0.0001 1.0807 |
|
83. B(H 69,C 26) 1.0811 0.000010 0.0000 1.0811 |
|
84. B(H 70,C 33) 1.1061 -0.000158 0.0007 1.1068 |
|
85. A(C 1,C 0,C 27) 121.29 0.000078 0.09 121.38 |
|
86. A(C 27,C 0,H 43) 117.25 -0.000176 0.01 117.26 |
|
87. A(C 1,C 0,H 43) 121.44 0.000095 -0.09 121.35 |
|
88. A(C 0,C 1,C 2) 120.52 -0.000267 0.29 120.80 |
|
89. A(C 0,C 1,H 44) 121.85 0.000124 -0.12 121.73 |
|
90. A(C 2,C 1,H 44) 117.60 0.000146 -0.18 117.42 |
|
91. A(C 33,C 2,H 45) 106.62 -0.000606 0.88 107.51 |
|
92. A(C 3,C 2,C 33) 107.16 -0.000074 -0.16 107.00 |
|
93. A(C 1,C 2,H 45) 107.85 -0.000123 0.10 107.94 |
|
94. A(C 1,C 2,C 33) 111.12 0.000317 -0.30 110.83 |
|
95. A(C 1,C 2,C 3) 114.76 0.000286 -0.40 114.35 |
|
96. A(C 3,C 2,H 45) 109.03 0.000131 -0.00 109.03 |
|
97. A(C 2,C 3,C 4) 109.31 -0.000248 0.21 109.51 |
|
98. A(C 4,C 3,H 46) 110.66 0.000386 -0.47 110.19 |
|
99. A(C 2,C 3,H 47) 108.86 0.000188 -0.18 108.67 |
|
100. A(C 4,C 3,H 47) 108.86 -0.000243 0.40 109.26 |
|
101. A(C 2,C 3,H 46) 111.36 -0.000050 0.08 111.44 |
|
102. A(H 46,C 3,H 47) 107.73 -0.000035 -0.02 107.71 |
|
103. A(C 3,C 4,H 48) 109.63 0.000607 -0.58 109.05 |
|
104. A(C 3,C 4,H 49) 108.02 -0.000435 0.39 108.41 |
|
105. A(C 5,C 4,H 48) 107.90 0.000154 -0.51 107.39 |
|
106. A(C 3,C 4,C 5) 113.90 -0.000218 0.34 114.24 |
|
107. A(H 48,C 4,H 49) 107.70 0.000051 -0.08 107.63 |
|
108. A(C 5,C 4,H 49) 109.52 -0.000142 0.42 109.94 |
|
109. A(C 4,C 5,C 6) 119.18 -0.000111 0.01 119.19 |
|
110. A(C 4,C 5,C 32) 121.54 0.000823 -0.14 121.40 |
|
111. A(C 6,C 5,C 32) 119.07 -0.000832 0.41 119.48 |
|
112. A(C 7,C 6,C 35) 116.30 0.000120 0.40 116.70 |
|
113. A(C 5,C 6,C 35) 120.62 -0.000495 0.28 120.90 |
|
114. A(C 5,C 6,C 7) 122.95 0.000288 -0.47 122.48 |
|
115. A(C 6,C 7,H 51) 108.04 -0.000073 0.03 108.07 |
|
116. A(C 8,C 7,H 50) 111.11 0.000064 -0.20 110.92 |
|
117. A(C 6,C 7,H 50) 112.98 -0.000019 -0.13 112.85 |
|
118. A(C 6,C 7,C 8) 108.29 -0.000079 0.31 108.60 |
|
119. A(H 50,C 7,H 51) 107.99 0.000026 -0.05 107.94 |
|
120. A(C 8,C 7,H 51) 108.29 0.000083 0.02 108.31 |
|
121. A(C 7,C 8,C 9) 107.68 -0.000366 0.36 108.04 |
|
122. A(C 9,C 8,H 52) 110.96 0.000096 -0.08 110.88 |
|
123. A(C 7,C 8,H 52) 111.57 0.000299 -0.34 111.23 |
|
124. A(C 9,C 8,H 53) 109.22 0.000080 -0.07 109.14 |
|
125. A(H 52,C 8,H 53) 108.22 -0.000089 0.02 108.24 |
|
126. A(C 7,C 8,H 53) 109.17 -0.000021 0.11 109.28 |
|
127. A(C 8,C 9,H 55) 109.57 0.000140 -0.16 109.41 |
|
128. A(C 10,C 9,H 55) 109.79 0.000215 -0.27 109.52 |
|
129. A(C 8,C 9,C 10) 111.10 -0.000183 0.11 111.21 |
|
130. A(C 10,C 9,H 54) 109.57 -0.000153 0.21 109.78 |
|
131. A(C 8,C 9,H 54) 109.66 0.000079 0.05 109.71 |
|
132. A(H 54,C 9,H 55) 107.07 -0.000095 0.06 107.12 |
|
133. A(C 11,C 10,C 35) 120.64 0.000139 0.05 120.69 |
|
134. A(C 9,C 10,C 35) 119.49 0.000312 0.01 119.50 |
|
135. A(C 9,C 10,C 11) 119.86 -0.000450 -0.06 119.80 |
|
136. A(C 10,C 11,C 37) 120.55 -0.000065 0.12 120.67 |
|
137. A(C 12,C 11,C 37) 121.03 0.000074 -0.12 120.91 |
|
138. A(C 10,C 11,C 12) 118.24 -0.000055 0.08 118.33 |
|
139. A(H 56,C 12,H 57) 106.28 -0.000044 0.04 106.32 |
|
140. A(C 13,C 12,H 57) 108.70 0.000194 -0.09 108.61 |
|
141. A(C 11,C 12,C 13) 116.97 -0.000022 -0.07 116.89 |
|
142. A(C 11,C 12,H 57) 107.54 -0.000087 0.03 107.57 |
|
143. A(C 13,C 12,H 56) 108.79 -0.000051 0.03 108.82 |
|
144. A(C 11,C 12,H 56) 108.06 0.000005 0.07 108.13 |
|
145. A(C 12,C 13,C 14) 115.89 0.000007 -0.07 115.83 |
|
146. A(H 58,C 13,H 59) 106.33 -0.000010 0.02 106.35 |
|
147. A(C 12,C 13,H 59) 108.86 0.000061 0.02 108.88 |
|
148. A(C 14,C 13,H 59) 107.79 -0.000067 0.05 107.85 |
|
149. A(C 14,C 13,H 58) 107.79 -0.000021 0.02 107.81 |
|
150. A(C 12,C 13,H 58) 109.74 0.000027 -0.04 109.70 |
|
151. A(C 13,C 14,C 15) 118.32 -0.000123 0.11 118.43 |
|
152. A(C 15,C 14,C 38) 119.77 -0.000004 0.01 119.77 |
|
153. A(C 13,C 14,C 38) 121.91 0.000128 -0.13 121.78 |
|
154. A(C 14,C 15,C 16) 121.12 0.000060 -0.03 121.10 |
|
155. A(C 16,C 15,H 60) 119.44 -0.000013 -0.00 119.44 |
|
156. A(C 14,C 15,H 60) 119.41 -0.000048 0.03 119.44 |
|
157. A(C 15,C 16,H 61) 119.59 -0.000014 -0.00 119.59 |
|
158. A(C 17,C 16,H 61) 119.95 0.000025 -0.00 119.95 |
|
159. A(C 15,C 16,C 17) 120.45 -0.000011 0.01 120.46 |
|
160. A(C 18,C 17,C 39) 119.39 -0.000026 -0.06 119.33 |
|
161. A(C 16,C 17,C 39) 119.51 -0.000068 0.02 119.53 |
|
162. A(C 16,C 17,C 18) 121.02 0.000098 0.04 121.06 |
|
163. A(C 19,C 18,H 62) 109.08 -0.000048 -0.01 109.06 |
|
164. A(C 19,C 18,H 63) 110.35 -0.000020 0.05 110.40 |
|
165. A(H 62,C 18,H 63) 107.61 0.000036 -0.00 107.60 |
|
166. A(C 17,C 18,H 63) 110.03 -0.000087 0.09 110.12 |
|
167. A(C 17,C 18,H 62) 108.35 0.000064 -0.06 108.30 |
|
168. A(C 17,C 18,C 19) 111.32 0.000058 -0.06 111.26 |
|
169. A(C 20,C 19,H 65) 110.15 -0.000074 0.07 110.22 |
|
170. A(C 20,C 19,H 64) 108.20 0.000059 -0.02 108.18 |
|
171. A(C 18,C 19,C 20) 111.19 0.000049 -0.08 111.11 |
|
172. A(C 18,C 19,H 64) 109.05 -0.000086 0.02 109.07 |
|
173. A(H 64,C 19,H 65) 107.67 0.000018 0.01 107.68 |
|
174. A(C 18,C 19,H 65) 110.48 0.000035 0.01 110.48 |
|
175. A(C 19,C 20,C 21) 121.44 0.000111 0.02 121.47 |
|
176. A(C 21,C 20,C 40) 120.06 0.000024 0.03 120.09 |
|
177. A(C 19,C 20,C 40) 118.44 -0.000134 -0.06 118.38 |
|
178. A(C 20,C 21,C 22) 121.83 0.000110 -0.02 121.81 |
|
179. A(C 22,C 21,H 66) 117.93 -0.000132 0.05 117.98 |
|
180. A(C 20,C 21,H 66) 120.23 0.000023 -0.03 120.20 |
|
181. A(C 21,C 22,C 23) 121.89 0.000105 0.01 121.91 |
|
182. A(C 23,C 22,C 42) 119.76 -0.000001 -0.01 119.75 |
|
183. A(C 21,C 22,C 42) 118.35 -0.000104 -0.00 118.34 |
|
184. A(C 22,C 23,C 24) 121.23 -0.000039 0.06 121.29 |
|
185. A(C 24,C 23,H 67) 119.28 0.000030 -0.04 119.24 |
|
186. A(C 22,C 23,H 67) 119.49 0.000008 -0.02 119.47 |
|
187. A(C 23,C 24,C 29) 119.02 0.000107 -0.01 119.01 |
|
188. A(C 23,C 24,C 25) 122.42 -0.000049 0.04 122.45 |
|
189. A(C 25,C 24,C 29) 118.56 -0.000056 -0.03 118.53 |
|
190. A(C 24,C 25,C 26) 120.84 -0.000039 0.01 120.85 |
|
191. A(C 26,C 25,H 68) 120.71 0.000097 -0.05 120.66 |
|
192. A(C 24,C 25,H 68) 118.45 -0.000058 0.04 118.48 |
|
193. A(C 25,C 26,C 27) 120.93 0.000040 0.01 120.94 |
|
194. A(C 27,C 26,H 69) 118.57 -0.000087 0.04 118.60 |
|
195. A(C 25,C 26,H 69) 120.49 0.000047 -0.04 120.45 |
|
196. A(C 26,C 27,C 28) 119.27 -0.000027 0.02 119.29 |
|
197. A(C 0,C 27,C 28) 119.53 0.000206 -0.13 119.40 |
|
198. A(C 0,C 27,C 26) 121.06 -0.000191 0.14 121.21 |
|
199. A(C 29,C 28,C 33) 119.28 0.000249 0.03 119.30 |
|
200. A(C 27,C 28,C 33) 119.51 -0.000109 -0.08 119.42 |
|
201. A(C 27,C 28,C 29) 120.86 -0.000113 0.00 120.86 |
|
202. A(C 28,C 29,C 30) 120.42 -0.000125 0.01 120.43 |
|
203. A(C 24,C 29,C 30) 120.15 -0.000057 -0.02 120.13 |
|
204. A(C 24,C 29,C 28) 119.40 0.000175 0.03 119.43 |
|
205. A(C 31,C 30,C 42) 119.99 0.000014 -0.05 119.94 |
|
206. A(C 29,C 30,C 42) 119.46 -0.000117 0.09 119.54 |
|
207. A(C 29,C 30,C 31) 120.24 0.000064 0.06 120.30 |
|
208. A(C 32,C 31,C 34) 119.82 -0.000502 -0.00 119.82 |
|
209. A(C 30,C 31,C 34) 119.01 0.000087 0.12 119.13 |
|
210. A(C 30,C 31,C 32) 121.11 0.000405 -0.09 121.02 |
|
211. A(C 31,C 32,C 33) 118.68 -0.000512 0.10 118.78 |
|
212. A(C 5,C 32,C 33) 120.39 -0.000511 -0.19 120.20 |
|
213. A(C 5,C 32,C 31) 120.93 0.001019 0.16 121.09 |
|
214. A(C 28,C 33,C 32) 114.24 -0.000240 0.20 114.43 |
|
215. A(C 2,C 33,C 32) 110.58 0.000044 0.26 110.84 |
|
216. A(C 2,C 33,C 28) 111.40 -0.000359 0.43 111.82 |
|
217. A(C 32,C 33,H 70) 106.68 0.000168 -0.25 106.43 |
|
218. A(C 28,C 33,H 70) 104.96 0.000148 -0.18 104.78 |
|
219. A(C 2,C 33,H 70) 108.59 0.000304 -0.55 108.04 |
|
220. A(C 35,C 34,C 36) 119.96 0.000162 0.06 120.03 |
|
221. A(C 31,C 34,C 36) 120.86 0.000194 -0.14 120.72 |
|
222. A(C 31,C 34,C 35) 119.17 -0.000356 0.07 119.24 |
|
223. A(C 10,C 35,C 34) 118.55 -0.000431 -0.07 118.48 |
|
224. A(C 6,C 35,C 34) 119.55 0.000798 0.05 119.59 |
|
225. A(C 6,C 35,C 10) 121.90 -0.000374 0.03 121.92 |
|
226. A(C 37,C 36,C 41) 120.31 0.000002 0.03 120.34 |
|
227. A(C 34,C 36,C 41) 119.50 -0.000123 -0.00 119.50 |
|
228. A(C 34,C 36,C 37) 120.19 0.000123 -0.03 120.15 |
|
229. A(C 36,C 37,C 38) 119.55 -0.000047 -0.01 119.55 |
|
230. A(C 11,C 37,C 38) 120.98 0.000025 0.05 121.03 |
|
231. A(C 11,C 37,C 36) 119.34 0.000031 -0.06 119.28 |
|
232. A(C 37,C 38,C 39) 119.85 0.000097 -0.01 119.84 |
|
233. A(C 14,C 38,C 39) 118.94 -0.000031 0.02 118.96 |
|
234. A(C 14,C 38,C 37) 121.21 -0.000065 -0.01 121.19 |
|
235. A(C 38,C 39,C 40) 119.90 0.000018 0.01 119.91 |
|
236. A(C 17,C 39,C 40) 120.16 -0.000070 0.01 120.17 |
|
237. A(C 17,C 39,C 38) 119.94 0.000054 -0.03 119.91 |
|
238. A(C 39,C 40,C 41) 119.84 -0.000114 0.01 119.85 |
|
239. A(C 20,C 40,C 41) 119.62 -0.000101 0.02 119.64 |
|
240. A(C 20,C 40,C 39) 120.51 0.000214 -0.02 120.49 |
|
241. A(C 40,C 41,C 42) 120.09 0.000009 -0.05 120.04 |
|
242. A(C 36,C 41,C 42) 119.53 -0.000055 0.09 119.62 |
|
243. A(C 36,C 41,C 40) 120.37 0.000045 -0.05 120.33 |
|
244. A(C 30,C 42,C 41) 120.82 -0.000116 -0.03 120.79 |
|
245. A(C 22,C 42,C 41) 119.30 0.000038 0.06 119.36 |
|
246. A(C 22,C 42,C 30) 119.87 0.000074 -0.03 119.84 |
|
247. D(C 2,C 1,C 0,C 27) -4.85 -0.000272 0.67 -4.18 |
|
248. D(H 44,C 1,C 0,C 27) 177.43 -0.000369 0.97 178.41 |
|
249. D(H 44,C 1,C 0,H 43) -1.12 -0.000227 0.51 -0.61 |
|
250. D(C 2,C 1,C 0,H 43) 176.59 -0.000130 0.21 176.80 |
|
251. D(C 3,C 2,C 1,H 44) -26.08 0.000940 -2.05 -28.13 |
|
252. D(C 33,C 2,C 1,C 0) 34.35 0.000486 -1.00 33.35 |
|
253. D(C 33,C 2,C 1,H 44) -147.84 0.000579 -1.29 -149.13 |
|
254. D(H 45,C 2,C 1,H 44) 95.63 0.001207 -2.25 93.39 |
|
255. D(H 45,C 2,C 1,C 0) -82.18 0.001114 -1.96 -84.13 |
|
256. D(C 3,C 2,C 1,C 0) 156.11 0.000847 -1.76 154.35 |
|
257. D(H 46,C 3,C 2,C 33) 169.68 -0.000529 1.23 170.90 |
|
258. D(C 4,C 3,C 2,C 33) -67.75 -0.000246 0.83 -66.91 |
|
259. D(C 4,C 3,C 2,C 1) 168.36 -0.000795 1.64 169.99 |
|
260. D(H 47,C 3,C 2,C 33) 51.05 -0.000574 1.33 52.38 |
|
261. D(H 46,C 3,C 2,C 1) 45.78 -0.001078 2.03 47.81 |
|
262. D(H 47,C 3,C 2,H 45) 166.09 -0.001256 2.27 168.36 |
|
263. D(C 4,C 3,C 2,H 45) 47.29 -0.000928 1.78 49.07 |
|
264. D(H 47,C 3,C 2,C 1) -72.85 -0.001123 2.13 -70.72 |
|
265. D(H 46,C 3,C 2,H 45) -75.28 -0.001211 2.17 -73.11 |
|
266. D(H 48,C 4,C 3,C 2) -77.97 -0.000142 0.13 -77.84 |
|
267. D(C 5,C 4,C 3,C 2) 43.03 0.000351 -0.71 42.31 |
|
268. D(H 48,C 4,C 3,H 47) 163.24 -0.000081 0.00 163.24 |
|
269. D(H 49,C 4,C 3,C 2) 164.93 -0.000288 0.32 165.25 |
|
270. D(H 49,C 4,C 3,H 46) -72.08 -0.000264 0.25 -71.83 |
|
271. D(H 49,C 4,C 3,H 47) 46.14 -0.000228 0.19 46.33 |
|
272. D(C 5,C 4,C 3,H 46) 166.02 0.000376 -0.78 165.24 |
|
273. D(C 5,C 4,C 3,H 47) -75.76 0.000412 -0.84 -76.60 |
|
274. D(H 48,C 4,C 3,H 46) 45.02 -0.000117 0.06 45.08 |
|
275. D(C 6,C 5,C 4,H 48) -74.59 -0.000806 1.91 -72.69 |
|
276. D(C 6,C 5,C 4,H 49) 42.38 -0.000737 1.74 44.12 |
|
277. D(C 6,C 5,C 4,C 3) 163.45 -0.001549 2.78 166.23 |
|
278. D(C 32,C 5,C 4,H 48) 110.77 0.000738 -0.94 109.83 |
|
279. D(C 32,C 5,C 4,H 49) -132.25 0.000808 -1.11 -133.36 |
|
280. D(C 32,C 5,C 4,C 3) -11.18 -0.000004 -0.07 -11.25 |
|
281. D(C 35,C 6,C 5,C 4) 174.82 -0.001068 1.89 176.71 |
|
282. D(C 35,C 6,C 5,C 32) -10.42 -0.002485 4.61 -5.81 |
|
283. D(C 7,C 6,C 5,C 4) -0.75 0.000317 -0.69 -1.44 |
|
284. D(C 7,C 6,C 5,C 32) 174.01 -0.001100 2.03 176.04 |
|
285. D(H 51,C 7,C 6,C 35) 75.26 -0.000553 1.43 76.69 |
|
286. D(H 50,C 7,C 6,C 5) 10.41 -0.001937 3.78 14.19 |
|
287. D(C 8,C 7,C 6,C 35) -41.82 -0.000570 1.21 -40.61 |
|
288. D(C 8,C 7,C 6,C 5) 133.93 -0.001925 3.68 137.61 |
|
289. D(H 51,C 7,C 6,C 5) -108.99 -0.001908 3.90 -105.09 |
|
290. D(H 50,C 7,C 6,C 35) -165.34 -0.000581 1.30 -164.03 |
|
291. D(H 53,C 8,C 7,H 51) -167.99 0.000715 -1.53 -169.52 |
|
292. D(H 53,C 8,C 7,H 50) 73.57 0.000595 -1.37 72.20 |
|
293. D(H 52,C 8,C 7,H 51) 72.46 0.000652 -1.42 71.03 |
|
294. D(H 52,C 8,C 7,C 6) -170.62 0.000569 -1.20 -171.83 |
|
295. D(H 52,C 8,C 7,H 50) -45.99 0.000532 -1.26 -47.25 |
|
296. D(C 9,C 8,C 7,H 51) -49.53 0.000590 -1.35 -50.88 |
|
297. D(H 53,C 8,C 7,C 6) -51.07 0.000631 -1.31 -52.38 |
|
298. D(C 9,C 8,C 7,H 50) -167.97 0.000470 -1.19 -169.16 |
|
299. D(C 9,C 8,C 7,C 6) 67.39 0.000506 -1.13 66.26 |
|
300. D(H 55,C 9,C 8,H 53) -56.70 -0.000334 0.60 -56.10 |
|
301. D(H 55,C 9,C 8,C 7) -175.13 -0.000145 0.30 -174.83 |
|
302. D(H 55,C 9,C 8,H 52) 62.51 -0.000334 0.53 63.04 |
|
303. D(H 54,C 9,C 8,H 52) -54.73 -0.000348 0.53 -54.20 |
|
304. D(H 54,C 9,C 8,H 53) -173.94 -0.000348 0.60 -173.34 |
|
305. D(C 10,C 9,C 8,H 53) 64.79 -0.000090 0.23 65.02 |
|
306. D(H 54,C 9,C 8,C 7) 67.63 -0.000158 0.29 67.92 |
|
307. D(C 10,C 9,C 8,H 52) -176.00 -0.000090 0.16 -175.84 |
|
308. D(C 10,C 9,C 8,C 7) -53.64 0.000100 -0.08 -53.72 |
|
309. D(C 11,C 10,C 9,C 8) -163.93 -0.000477 1.04 -162.89 |
|
310. D(C 11,C 10,C 9,H 54) 74.75 -0.000355 0.76 75.51 |
|
311. D(C 35,C 10,C 9,H 55) 136.56 -0.000221 0.69 137.25 |
|
312. D(C 35,C 10,C 9,C 8) 15.21 -0.000421 1.00 16.20 |
|
313. D(C 11,C 10,C 9,H 55) -42.57 -0.000276 0.73 -41.84 |
|
314. D(C 35,C 10,C 9,H 54) -106.12 -0.000299 0.72 -105.40 |
|
315. D(C 37,C 11,C 10,C 35) -9.01 -0.000579 1.06 -7.95 |
|
316. D(C 37,C 11,C 10,C 9) 170.11 -0.000521 1.02 171.12 |
|
317. D(C 12,C 11,C 10,C 35) 175.76 0.000030 -0.02 175.74 |
|
318. D(C 12,C 11,C 10,C 9) -5.12 0.000087 -0.07 -5.18 |
|
319. D(H 57,C 12,C 11,C 37) 132.37 -0.000025 0.41 132.78 |
|
320. D(H 57,C 12,C 11,C 10) -52.43 -0.000644 1.51 -50.92 |
|
321. D(H 56,C 12,C 11,C 37) -113.28 -0.000117 0.51 -112.77 |
|
322. D(H 56,C 12,C 11,C 10) 61.92 -0.000735 1.61 63.53 |
|
323. D(C 13,C 12,C 11,C 37) 9.82 -0.000197 0.56 10.38 |
|
324. D(C 13,C 12,C 11,C 10) -174.98 -0.000815 1.66 -173.32 |
|
325. D(H 59,C 13,C 12,H 56) -15.32 0.000563 -1.33 -16.65 |
|
326. D(H 58,C 13,C 12,H 57) -15.99 0.000551 -1.32 -17.31 |
|
327. D(H 58,C 13,C 12,H 56) -131.32 0.000526 -1.34 -132.66 |
|
328. D(H 58,C 13,C 12,C 11) 105.96 0.000577 -1.41 104.55 |
|
329. D(H 59,C 13,C 12,C 11) -138.04 0.000614 -1.40 -139.44 |
|
330. D(C 14,C 13,C 12,H 57) -138.33 0.000552 -1.28 -139.61 |
|
331. D(C 14,C 13,C 12,H 56) 106.33 0.000527 -1.29 105.05 |
|
332. D(H 59,C 13,C 12,H 57) 100.01 0.000588 -1.31 98.69 |
|
333. D(C 14,C 13,C 12,C 11) -16.39 0.000578 -1.36 -17.75 |
|
334. D(C 38,C 14,C 13,H 58) -110.03 -0.000643 1.51 -108.52 |
|
335. D(C 38,C 14,C 13,H 59) 135.57 -0.000587 1.45 137.02 |
|
336. D(C 15,C 14,C 13,H 58) 69.22 -0.000544 1.25 70.47 |
|
337. D(C 15,C 14,C 13,H 59) -45.18 -0.000488 1.19 -43.99 |
|
338. D(C 38,C 14,C 13,C 12) 13.34 -0.000619 1.43 14.77 |
|
339. D(C 15,C 14,C 13,C 12) -167.41 -0.000520 1.17 -166.23 |
|
340. D(H 60,C 15,C 14,C 38) 178.83 -0.000040 0.07 178.90 |
|
341. D(H 60,C 15,C 14,C 13) -0.44 -0.000138 0.32 -0.11 |
|
342. D(C 16,C 15,C 14,C 38) -3.09 -0.000070 0.15 -2.94 |
|
343. D(C 16,C 15,C 14,C 13) 177.64 -0.000167 0.40 178.04 |
|
344. D(H 61,C 16,C 15,C 14) -176.80 -0.000035 0.05 -176.75 |
|
345. D(C 17,C 16,C 15,H 60) -179.23 -0.000034 0.13 -179.10 |
|
346. D(C 17,C 16,C 15,C 14) 2.69 -0.000003 0.04 2.74 |
|
347. D(H 61,C 16,C 15,H 60) 1.28 -0.000066 0.13 1.41 |
|
348. D(C 39,C 17,C 16,H 61) -178.91 0.000078 -0.15 -179.06 |
|
349. D(C 39,C 17,C 16,C 15) 1.60 0.000046 -0.14 1.46 |
|
350. D(C 18,C 17,C 16,H 61) 4.32 0.000001 -0.02 4.30 |
|
351. D(C 18,C 17,C 16,C 15) -175.17 -0.000031 -0.01 -175.18 |
|
352. D(H 63,C 18,C 17,C 39) 159.22 -0.000088 0.21 159.44 |
|
353. D(H 62,C 18,C 17,C 39) -83.38 -0.000057 0.22 -83.16 |
|
354. D(H 62,C 18,C 17,C 16) 93.40 0.000018 0.10 93.49 |
|
355. D(H 63,C 18,C 17,C 16) -24.00 -0.000012 0.08 -23.92 |
|
356. D(C 19,C 18,C 17,C 39) 36.56 -0.000040 0.13 36.70 |
|
357. D(C 19,C 18,C 17,C 16) -146.66 0.000036 0.00 -146.66 |
|
358. D(H 65,C 19,C 18,H 63) 64.92 0.000207 -0.47 64.45 |
|
359. D(H 65,C 19,C 18,C 17) -172.60 0.000121 -0.37 -172.97 |
|
360. D(H 64,C 19,C 18,H 63) -53.22 0.000217 -0.50 -53.72 |
|
361. D(H 64,C 19,C 18,H 62) -171.23 0.000215 -0.51 -171.75 |
|
362. D(H 64,C 19,C 18,C 17) 69.25 0.000131 -0.40 68.86 |
|
363. D(C 20,C 19,C 18,H 63) -172.45 0.000170 -0.43 -172.88 |
|
364. D(H 65,C 19,C 18,H 62) -53.09 0.000204 -0.49 -53.58 |
|
365. D(C 20,C 19,C 18,H 62) 69.54 0.000167 -0.45 69.09 |
|
366. D(C 20,C 19,C 18,C 17) -49.97 0.000084 -0.33 -50.30 |
|
367. D(C 40,C 20,C 19,H 65) 160.74 -0.000110 0.29 161.03 |
|
368. D(C 40,C 20,C 19,H 64) -81.81 -0.000096 0.33 -81.48 |
|
369. D(C 40,C 20,C 19,C 18) 37.92 -0.000136 0.29 38.21 |
|
370. D(C 21,C 20,C 19,H 65) -22.07 -0.000089 0.23 -21.84 |
|
371. D(C 21,C 20,C 19,H 64) 95.38 -0.000075 0.27 95.65 |
|
372. D(C 21,C 20,C 19,C 18) -144.89 -0.000115 0.23 -144.66 |
|
373. D(C 22,C 21,C 20,C 19) -174.55 -0.000133 0.29 -174.25 |
|
374. D(H 66,C 21,C 20,C 40) -178.42 -0.000053 0.08 -178.34 |
|
375. D(H 66,C 21,C 20,C 19) 4.44 -0.000070 0.14 4.58 |
|
376. D(C 22,C 21,C 20,C 40) 2.60 -0.000116 0.23 2.83 |
|
377. D(C 42,C 22,C 21,H 66) -173.62 0.000154 -0.29 -173.91 |
|
378. D(C 42,C 22,C 21,C 20) 5.39 0.000217 -0.44 4.95 |
|
379. D(C 23,C 22,C 21,H 66) 6.33 0.000307 -0.62 5.71 |
|
380. D(C 23,C 22,C 21,C 20) -174.67 0.000370 -0.77 -175.44 |
|
381. D(H 67,C 23,C 22,C 42) -178.06 -0.000050 0.09 -177.97 |
|
382. D(H 67,C 23,C 22,C 21) 1.99 -0.000206 0.43 2.42 |
|
383. D(C 24,C 23,C 22,C 42) 1.83 -0.000203 0.37 2.20 |
|
384. D(C 24,C 23,C 22,C 21) -178.12 -0.000358 0.70 -177.41 |
|
385. D(C 29,C 24,C 23,H 67) -175.51 0.000198 -0.42 -175.93 |
|
386. D(C 29,C 24,C 23,C 22) 4.59 0.000350 -0.69 3.90 |
|
387. D(C 25,C 24,C 23,H 67) 3.54 0.000388 -0.81 2.73 |
|
388. D(C 25,C 24,C 23,C 22) -176.35 0.000540 -1.08 -177.43 |
|
389. D(H 68,C 25,C 24,C 29) 179.77 -0.000151 0.28 180.05 |
|
390. D(H 68,C 25,C 24,C 23) 0.71 -0.000342 0.67 1.38 |
|
391. D(C 26,C 25,C 24,C 29) 0.30 -0.000193 0.35 0.65 |
|
392. D(C 26,C 25,C 24,C 23) -178.76 -0.000383 0.74 -178.02 |
|
393. D(H 69,C 26,C 25,H 68) 1.70 0.000214 -0.37 1.33 |
|
394. D(H 69,C 26,C 25,C 24) -178.84 0.000255 -0.43 -179.28 |
|
395. D(C 27,C 26,C 25,H 68) -177.04 0.000228 -0.43 -177.47 |
|
396. D(C 27,C 26,C 25,C 24) 2.41 0.000270 -0.50 1.92 |
|
397. D(C 28,C 27,C 26,H 69) 179.23 -0.000025 -0.00 179.23 |
|
398. D(C 28,C 27,C 26,C 25) -2.01 -0.000037 0.06 -1.95 |
|
399. D(C 0,C 27,C 26,H 69) -5.00 -0.000197 0.51 -4.49 |
|
400. D(C 0,C 27,C 26,C 25) 173.77 -0.000210 0.57 174.33 |
|
401. D(C 28,C 27,C 0,H 43) 166.71 -0.000139 0.45 167.16 |
|
402. D(C 28,C 27,C 0,C 1) -11.91 -0.000006 0.01 -11.90 |
|
403. D(C 26,C 27,C 0,H 43) -9.05 0.000044 -0.06 -9.12 |
|
404. D(C 26,C 27,C 0,C 1) 172.33 0.000176 -0.51 171.82 |
|
405. D(C 33,C 28,C 27,C 26) 171.94 0.000008 0.02 171.96 |
|
406. D(C 33,C 28,C 27,C 0) -3.90 0.000195 -0.50 -4.40 |
|
407. D(C 29,C 28,C 27,C 26) -1.16 -0.000274 0.53 -0.64 |
|
408. D(C 29,C 28,C 27,C 0) -177.00 -0.000088 0.01 -176.99 |
|
409. D(C 30,C 29,C 28,C 33) 12.73 0.000320 -0.65 12.08 |
|
410. D(C 30,C 29,C 28,C 27) -174.15 0.000577 -1.16 -175.32 |
|
411. D(C 24,C 29,C 28,C 33) -169.29 0.000095 -0.15 -169.43 |
|
412. D(C 24,C 29,C 28,C 27) 3.83 0.000353 -0.66 3.17 |
|
413. D(C 30,C 29,C 24,C 25) 174.61 -0.000348 0.73 175.34 |
|
414. D(C 30,C 29,C 24,C 23) -6.30 -0.000166 0.35 -5.94 |
|
415. D(C 28,C 29,C 24,C 25) -3.38 -0.000123 0.23 -3.16 |
|
416. D(C 28,C 29,C 24,C 23) 175.71 0.000059 -0.15 175.56 |
|
417. D(C 42,C 30,C 29,C 28) 179.50 -0.000375 0.81 180.31 |
|
418. D(C 42,C 30,C 29,C 24) 1.53 -0.000154 0.30 1.83 |
|
419. D(C 31,C 30,C 29,C 28) 5.84 0.000031 0.01 5.85 |
|
420. D(C 31,C 30,C 29,C 24) -172.13 0.000253 -0.49 -172.62 |
|
421. D(C 34,C 31,C 30,C 42) -4.58 -0.000032 0.10 -4.47 |
|
422. D(C 34,C 31,C 30,C 29) 169.05 -0.000449 0.91 169.96 |
|
423. D(C 32,C 31,C 30,C 42) 178.10 0.000236 -0.35 177.75 |
|
424. D(C 32,C 31,C 30,C 29) -8.27 -0.000181 0.45 -7.81 |
|
425. D(C 33,C 32,C 31,C 34) 174.70 0.000296 -0.71 173.98 |
|
426. D(C 33,C 32,C 31,C 30) -8.00 0.000041 -0.26 -8.26 |
|
427. D(C 5,C 32,C 31,C 34) -5.56 -0.000856 1.33 -4.23 |
|
428. D(C 5,C 32,C 31,C 30) 171.74 -0.001110 1.79 173.52 |
|
429. D(C 33,C 32,C 5,C 6) -170.94 0.000983 -1.64 -172.58 |
|
430. D(C 33,C 32,C 5,C 4) 3.70 -0.000523 1.16 4.86 |
|
431. D(C 31,C 32,C 5,C 6) 9.33 0.002153 -3.74 5.59 |
|
432. D(C 31,C 32,C 5,C 4) -176.04 0.000648 -0.93 -176.97 |
|
433. D(H 70,C 33,C 32,C 5) 89.71 0.001104 -2.06 87.65 |
|
434. D(C 28,C 33,C 32,C 31) 24.94 0.000121 -0.30 24.64 |
|
435. D(C 28,C 33,C 32,C 5) -154.80 0.001262 -2.34 -157.14 |
|
436. D(C 2,C 33,C 32,C 5) -28.19 0.000618 -1.40 -29.59 |
|
437. D(H 70,C 33,C 28,C 29) 89.03 -0.000262 0.46 89.49 |
|
438. D(H 70,C 33,C 28,C 27) -84.19 -0.000515 0.97 -83.22 |
|
439. D(C 32,C 33,C 28,C 29) -27.46 -0.000435 0.78 -26.68 |
|
440. D(C 32,C 33,C 28,C 27) 159.33 -0.000688 1.28 160.61 |
|
441. D(C 2,C 33,C 28,C 29) -153.65 0.000004 -0.07 -153.72 |
|
442. D(C 2,C 33,C 28,C 27) 33.14 -0.000249 0.43 33.57 |
|
443. D(H 70,C 33,C 2,H 45) -173.93 -0.000362 0.55 -173.37 |
|
444. D(H 70,C 33,C 2,C 3) -57.29 -0.000547 0.91 -56.38 |
|
445. D(H 70,C 33,C 2,C 1) 68.80 -0.000028 0.08 68.88 |
|
446. D(C 32,C 33,C 2,H 45) -57.20 0.000045 0.08 -57.13 |
|
447. D(C 32,C 33,C 2,C 3) 59.43 -0.000140 0.43 59.87 |
|
448. D(C 2,C 33,C 32,C 31) 151.55 -0.000522 0.63 152.19 |
|
449. D(C 32,C 33,C 2,C 1) -174.48 0.000379 -0.40 -174.87 |
|
450. D(C 28,C 33,C 2,H 45) 70.97 -0.000522 0.86 71.83 |
|
451. D(C 28,C 33,C 2,C 3) -172.39 -0.000707 1.21 -171.18 |
|
452. D(H 70,C 33,C 32,C 31) -90.55 -0.000037 -0.03 -90.58 |
|
453. D(C 28,C 33,C 2,C 1) -46.30 -0.000188 0.38 -45.92 |
|
454. D(C 36,C 34,C 31,C 32) -176.46 -0.000182 0.36 -176.09 |
|
455. D(C 36,C 34,C 31,C 30) 6.19 0.000058 -0.08 6.11 |
|
456. D(C 35,C 34,C 31,C 32) 2.80 -0.000200 0.29 3.09 |
|
457. D(C 35,C 34,C 31,C 30) -174.56 0.000040 -0.15 -174.70 |
|
458. D(C 10,C 35,C 34,C 31) 177.24 0.000037 0.07 177.31 |
|
459. D(C 6,C 35,C 34,C 36) 175.38 -0.000339 0.51 175.88 |
|
460. D(C 6,C 35,C 34,C 31) -3.88 -0.000321 0.58 -3.30 |
|
461. D(C 34,C 35,C 10,C 11) 9.71 0.000240 -0.51 9.21 |
|
462. D(C 34,C 35,C 10,C 9) -169.41 0.000189 -0.46 -169.88 |
|
463. D(C 6,C 35,C 10,C 11) -169.14 0.000592 -1.02 -170.15 |
|
464. D(C 6,C 35,C 10,C 9) 11.74 0.000542 -0.97 10.77 |
|
465. D(C 34,C 35,C 6,C 7) -176.36 0.000383 -0.73 -177.09 |
|
466. D(C 34,C 35,C 6,C 5) 7.79 0.001669 -3.08 4.71 |
|
467. D(C 10,C 35,C 6,C 7) 2.48 0.000013 -0.21 2.27 |
|
468. D(C 10,C 35,C 34,C 36) -3.50 0.000019 0.00 -3.50 |
|
469. D(C 10,C 35,C 6,C 5) -173.37 0.001299 -2.55 -175.92 |
|
470. D(C 41,C 36,C 34,C 35) 177.55 -0.000070 0.18 177.73 |
|
471. D(C 41,C 36,C 34,C 31) -3.20 -0.000093 0.11 -3.09 |
|
472. D(C 37,C 36,C 34,C 35) -3.33 0.000054 -0.06 -3.39 |
|
473. D(C 37,C 36,C 34,C 31) 175.92 0.000031 -0.13 175.79 |
|
474. D(C 38,C 37,C 36,C 34) -179.86 -0.000204 0.33 -179.52 |
|
475. D(C 11,C 37,C 36,C 41) -176.70 -0.000224 0.37 -176.33 |
|
476. D(C 11,C 37,C 36,C 34) 4.18 -0.000348 0.61 4.80 |
|
477. D(C 38,C 37,C 11,C 12) 1.19 -0.000166 0.29 1.47 |
|
478. D(C 38,C 37,C 11,C 10) -173.91 0.000466 -0.83 -174.74 |
|
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000023 -0.00 177.08 |
|
480. D(C 38,C 37,C 36,C 41) -0.74 -0.000080 0.09 -0.65 |
|
481. D(C 36,C 37,C 11,C 10) 1.99 0.000609 -1.12 0.87 |
|
482. D(C 39,C 38,C 37,C 36) -2.14 0.000067 -0.11 -2.25 |
|
483. D(C 39,C 38,C 37,C 11) 173.75 0.000214 -0.40 173.35 |
|
484. D(C 14,C 38,C 37,C 36) 178.94 -0.000013 0.01 178.95 |
|
485. D(C 14,C 38,C 37,C 11) -5.17 0.000134 -0.28 -5.45 |
|
486. D(C 39,C 38,C 14,C 15) -0.75 0.000096 -0.25 -1.00 |
|
487. D(C 39,C 38,C 14,C 13) 178.49 0.000196 -0.51 177.98 |
|
488. D(C 37,C 38,C 14,C 15) 178.19 0.000177 -0.37 177.82 |
|
489. D(C 37,C 38,C 14,C 13) -2.58 0.000277 -0.63 -3.20 |
|
490. D(C 40,C 39,C 38,C 14) -176.20 0.000060 -0.03 -176.23 |
|
491. D(C 17,C 39,C 38,C 37) -173.98 -0.000129 0.27 -173.71 |
|
492. D(C 17,C 39,C 38,C 14) 4.97 -0.000051 0.15 5.12 |
|
493. D(C 40,C 39,C 17,C 18) -7.42 -0.000050 0.10 -7.32 |
|
494. D(C 40,C 39,C 17,C 16) 175.76 -0.000130 0.22 175.98 |
|
495. D(C 38,C 39,C 17,C 18) 171.42 0.000062 -0.08 171.33 |
|
496. D(C 40,C 39,C 38,C 37) 4.86 -0.000019 0.09 4.95 |
|
497. D(C 38,C 39,C 17,C 16) -5.41 -0.000018 0.04 -5.37 |
|
498. D(C 41,C 40,C 20,C 21) -7.89 -0.000037 0.09 -7.80 |
|
499. D(C 41,C 40,C 20,C 19) 169.34 -0.000013 0.03 169.37 |
|
500. D(C 39,C 40,C 20,C 21) 173.83 0.000020 -0.01 173.83 |
|
501. D(C 39,C 40,C 20,C 19) -8.94 0.000043 -0.07 -9.00 |
|
502. D(C 41,C 40,C 39,C 38) -4.71 -0.000002 -0.05 -4.76 |
|
503. D(C 41,C 40,C 39,C 17) 174.12 0.000110 -0.23 173.89 |
|
504. D(C 20,C 40,C 39,C 38) 173.56 -0.000059 0.05 173.61 |
|
505. D(C 20,C 40,C 39,C 17) -7.61 0.000053 -0.13 -7.74 |
|
506. D(C 42,C 41,C 40,C 39) -176.70 0.000045 -0.10 -176.80 |
|
507. D(C 42,C 41,C 40,C 20) 5.01 0.000096 -0.19 4.82 |
|
508. D(C 36,C 41,C 40,C 39) 1.84 -0.000007 0.02 1.86 |
|
509. D(C 36,C 41,C 40,C 20) -176.45 0.000044 -0.07 -176.52 |
|
510. D(C 42,C 41,C 36,C 37) 179.43 -0.000001 0.08 179.51 |
|
511. D(C 42,C 41,C 36,C 34) -1.44 0.000125 -0.17 -1.61 |
|
512. D(C 40,C 41,C 36,C 37) 0.89 0.000050 -0.04 0.84 |
|
513. D(C 40,C 41,C 36,C 34) -179.99 0.000176 -0.29 -180.28 |
|
514. D(C 30,C 42,C 41,C 36) 3.03 -0.000119 0.21 3.24 |
|
515. D(C 22,C 42,C 41,C 40) 2.97 0.000005 -0.01 2.96 |
|
516. D(C 22,C 42,C 41,C 36) -175.58 0.000055 -0.14 -175.71 |
|
517. D(C 41,C 42,C 30,C 31) -0.00 0.000069 -0.18 -0.18 |
|
518. D(C 41,C 42,C 30,C 29) -173.68 0.000471 -0.97 -174.66 |
|
519. D(C 22,C 42,C 30,C 31) 178.60 -0.000107 0.17 178.77 |
|
520. D(C 22,C 42,C 30,C 29) 4.92 0.000296 -0.63 4.29 |
|
521. D(C 41,C 42,C 22,C 23) 171.95 -0.000300 0.64 172.60 |
|
522. D(C 41,C 42,C 22,C 21) -8.10 -0.000150 0.32 -7.78 |
|
523. D(C 30,C 42,C 22,C 23) -6.67 -0.000125 0.31 -6.36 |
|
524. D(C 30,C 42,C 41,C 40) -178.42 -0.000169 0.33 -178.09 |
|
525. D(C 30,C 42,C 22,C 21) 173.28 0.000025 -0.02 173.26 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 55 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.909064 -2.400664 4.552185 |
|
C 5.811187 -2.051795 3.270774 |
|
C 6.954949 -1.384565 2.567060 |
|
C 6.971353 -1.592475 1.060325 |
|
C 8.016460 -0.677356 0.431076 |
|
C 9.319064 -0.604055 1.196127 |
|
C 10.434757 -0.043696 0.584007 |
|
C 10.409792 0.468689 -0.828805 |
|
C 11.162968 1.790264 -0.878233 |
|
C 12.627124 1.509401 -0.578161 |
|
C 12.782301 0.753345 0.714746 |
|
C 14.006559 0.709224 1.338814 |
|
C 15.187340 1.326974 0.639442 |
|
C 16.559461 1.122842 1.286068 |
|
C 16.547263 0.702150 2.725393 |
|
C 17.720819 0.780048 3.441286 |
|
C 17.763389 0.442163 4.790976 |
|
C 16.641174 -0.031787 5.426025 |
|
C 16.641834 -0.298714 6.902581 |
|
C 15.745427 -1.479682 7.250628 |
|
C 14.387584 -1.328443 6.631199 |
|
C 13.266653 -1.756108 7.267337 |
|
C 11.992344 -1.726950 6.640009 |
|
C 10.834057 -2.075200 7.317405 |
|
C 9.594800 -2.093302 6.673397 |
|
C 8.390600 -2.393044 7.352682 |
|
C 7.204345 -2.440610 6.683999 |
|
C 7.148611 -2.232005 5.288947 |
|
C 8.312173 -1.935901 4.601830 |
|
C 9.539153 -1.828178 5.276173 |
|
C 10.706525 -1.428264 4.581594 |
|
C 10.625308 -1.007071 3.208079 |
|
C 9.438355 -1.134578 2.485379 |
|
C 8.291869 -1.892515 3.102055 |
|
C 11.757948 -0.411942 2.601453 |
|
C 11.647178 0.104594 1.290046 |
|
C 12.997361 -0.346533 3.287659 |
|
C 14.134478 0.165833 2.642567 |
|
C 15.382583 0.216462 3.344877 |
|
C 15.448728 -0.204192 4.693615 |
|
C 14.298693 -0.776194 5.318591 |
|
C 13.084266 -0.827038 4.627931 |
|
C 11.920396 -1.333358 5.270151 |
|
H 5.073250 -2.835473 5.082128 |
|
H 4.899341 -2.197984 2.710229 |
|
H 6.901209 -0.304625 2.780179 |
|
H 5.990146 -1.402384 0.620489 |
|
H 7.232492 -2.634152 0.853583 |
|
H 7.612886 0.340121 0.373118 |
|
H 8.202760 -1.017645 -0.589254 |
|
H 9.402272 0.581280 -1.219499 |
|
H 10.938572 -0.253373 -1.461941 |
|
H 11.050771 2.272909 -1.850481 |
|
H 10.763296 2.462105 -0.114717 |
|
H 13.069176 0.934050 -1.399688 |
|
H 13.173006 2.453932 -0.516792 |
|
H 15.000246 2.401563 0.539134 |
|
H 15.216983 0.923889 -0.377143 |
|
H 17.125282 0.373192 0.722673 |
|
H 17.126859 2.054940 1.214113 |
|
H 18.617557 1.137647 2.954449 |
|
H 18.685171 0.562484 5.342478 |
|
H 16.269483 0.596563 7.414350 |
|
H 17.660890 -0.478626 7.251264 |
|
H 16.197974 -2.399447 6.862155 |
|
H 15.656514 -1.585730 8.333676 |
|
H 13.328440 -2.150231 8.272693 |
|
H 10.889309 -2.340841 8.364022 |
|
H 8.433548 -2.593451 8.413770 |
|
H 6.286370 -2.658813 7.211739 |
|
H 8.408591 -2.947181 2.787383 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.166513 -4.536597 8.602382 |
|
1 C 6.0000 0 12.011 10.981552 -3.877331 6.180868 |
|
2 C 6.0000 0 12.011 13.142948 -2.616448 4.851040 |
|
3 C 6.0000 0 12.011 13.173948 -3.009342 2.003724 |
|
4 C 6.0000 0 12.011 15.148914 -1.280017 0.814616 |
|
5 C 6.0000 0 12.011 17.610479 -1.141499 2.260352 |
|
6 C 6.0000 0 12.011 19.718833 -0.082573 1.103614 |
|
7 C 6.0000 0 12.011 19.671656 0.885694 -1.566215 |
|
8 C 6.0000 0 12.011 21.094952 3.383109 -1.659620 |
|
9 C 6.0000 0 12.011 23.861806 2.852355 -1.092565 |
|
10 C 6.0000 0 12.011 24.155048 1.423616 1.350674 |
|
11 C 6.0000 0 12.011 26.468561 1.340239 2.529992 |
|
12 C 6.0000 0 12.011 28.699913 2.507617 1.208370 |
|
13 C 6.0000 0 12.011 31.292847 2.121863 2.430316 |
|
14 C 6.0000 0 12.011 31.269794 1.326872 5.150247 |
|
15 C 6.0000 0 12.011 33.487496 1.474076 6.503088 |
|
16 C 6.0000 0 12.011 33.567940 0.835566 9.053632 |
|
17 C 6.0000 0 12.011 31.447261 -0.060068 10.253701 |
|
18 C 6.0000 0 12.011 31.448508 -0.564488 13.043988 |
|
19 C 6.0000 0 12.011 29.754546 -2.796194 13.701701 |
|
20 C 6.0000 0 12.011 27.188593 -2.510394 12.531151 |
|
21 C 6.0000 0 12.011 25.070342 -3.318564 13.733276 |
|
22 C 6.0000 0 12.011 22.662246 -3.263462 12.547798 |
|
23 C 6.0000 0 12.011 20.473400 -3.921560 13.827892 |
|
24 C 6.0000 0 12.011 18.131544 -3.955768 12.610893 |
|
25 C 6.0000 0 12.011 15.855936 -4.522199 13.894556 |
|
26 C 6.0000 0 12.011 13.614239 -4.612084 12.630928 |
|
27 C 6.0000 0 12.011 13.508917 -4.217878 9.994662 |
|
28 C 6.0000 0 12.011 15.707731 -3.658322 8.696199 |
|
29 C 6.0000 0 12.011 18.026387 -3.454757 9.970523 |
|
30 C 6.0000 0 12.011 20.232399 -2.699028 8.657958 |
|
31 C 6.0000 0 12.011 20.078923 -1.903089 6.062391 |
|
32 C 6.0000 0 12.011 17.835906 -2.144043 4.696685 |
|
33 C 6.0000 0 12.011 15.669362 -3.576335 5.862035 |
|
34 C 6.0000 0 12.011 22.219302 -0.778458 4.916034 |
|
35 C 6.0000 0 12.011 22.009977 0.197654 2.437833 |
|
36 C 6.0000 0 12.011 24.561453 -0.654853 6.212775 |
|
37 C 6.0000 0 12.011 26.710293 0.313379 4.993728 |
|
38 C 6.0000 0 12.011 29.068870 0.409055 6.320901 |
|
39 C 6.0000 0 12.011 29.193866 -0.385867 8.869647 |
|
40 C 6.0000 0 12.011 27.020613 -1.466793 10.050681 |
|
41 C 6.0000 0 12.011 24.725680 -1.562876 8.745521 |
|
42 C 6.0000 0 12.011 22.526285 -2.519682 9.959142 |
|
43 H 1.0000 0 1.008 9.587054 -5.358268 9.603830 |
|
44 H 1.0000 0 1.008 9.258412 -4.153587 5.121590 |
|
45 H 1.0000 0 1.008 13.041395 -0.575657 5.253776 |
|
46 H 1.0000 0 1.008 11.319736 -2.650122 1.172554 |
|
47 H 1.0000 0 1.008 13.667430 -4.977827 1.613037 |
|
48 H 1.0000 0 1.008 14.386270 0.642735 0.705090 |
|
49 H 1.0000 0 1.008 15.500970 -1.923071 -1.113529 |
|
50 H 1.0000 0 1.008 17.767719 1.098461 -2.304520 |
|
51 H 1.0000 0 1.008 20.670905 -0.478806 -2.762667 |
|
52 H 1.0000 0 1.008 20.882930 4.295175 -3.496902 |
|
53 H 1.0000 0 1.008 20.339682 4.652704 -0.216784 |
|
54 H 1.0000 0 1.008 24.697163 1.765099 -2.645027 |
|
55 H 1.0000 0 1.008 24.893374 4.637259 -0.976595 |
|
56 H 1.0000 0 1.008 28.346358 4.538297 1.018816 |
|
57 H 1.0000 0 1.008 28.755930 1.745898 -0.712698 |
|
58 H 1.0000 0 1.008 32.362094 0.705231 1.365654 |
|
59 H 1.0000 0 1.008 32.365073 3.883275 2.294341 |
|
60 H 1.0000 0 1.008 35.182085 2.149842 5.583100 |
|
61 H 1.0000 0 1.008 35.309856 1.062941 10.095820 |
|
62 H 1.0000 0 1.008 30.744867 1.127341 14.011092 |
|
63 H 1.0000 0 1.008 33.374245 -0.904473 13.702903 |
|
64 H 1.0000 0 1.008 30.609734 -4.534298 12.967594 |
|
65 H 1.0000 0 1.008 29.586524 -2.996596 15.748365 |
|
66 H 1.0000 0 1.008 25.187101 -4.063347 15.633124 |
|
67 H 1.0000 0 1.008 20.577813 -4.423549 15.805712 |
|
68 H 1.0000 0 1.008 15.937096 -4.900913 15.899722 |
|
69 H 1.0000 0 1.008 11.879518 -5.024429 13.628212 |
|
70 H 1.0000 0 1.008 15.889934 -5.569365 5.267391 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:56.589 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.45656253303447 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5068234 -0.108507E+03 0.100E-01 1.50 0.0 T |
|
2 -108.5068246 -0.118791E-05 0.589E-02 1.50 1.0 T |
|
3 -108.5068076 0.169652E-04 0.145E-02 1.50 1.0 T |
|
4 -108.5068260 -0.183911E-04 0.192E-03 1.50 6.2 T |
|
5 -108.5068261 -0.143148E-06 0.987E-04 1.50 12.0 T |
|
6 -108.5068262 -0.210205E-07 0.459E-04 1.50 25.9 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6498714 -17.6839 |
|
... ... ... ... |
|
94 2.0000 -0.3837036 -10.4411 |
|
95 2.0000 -0.3822961 -10.4028 |
|
96 2.0000 -0.3820604 -10.3964 |
|
97 2.0000 -0.3723812 -10.1330 |
|
98 2.0000 -0.3667379 -9.9794 |
|
99 2.0000 -0.3624175 -9.8619 |
|
100 2.0000 -0.3344940 -9.1020 (HOMO) |
|
101 -0.2794212 -7.6034 (LUMO) |
|
102 -0.2453193 -6.6755 |
|
103 -0.2393170 -6.5121 |
|
104 -0.2280448 -6.2054 |
|
105 -0.2189993 -5.9593 |
|
... ... ... |
|
200 0.7605463 20.6955 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0550728 Eh 1.4986 eV |
|
Fermi-level -0.3069576 Eh -8.3527 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.138 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.457%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.095%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.261%) |
|
integral evaluation ... 0 min, 0.020 sec ( 14.456%) |
|
iterations ... 0 min, 0.038 sec ( 27.525%) |
|
molecular gradient ... 0 min, 0.077 sec ( 55.560%) |
|
printout ... 0 min, 0.001 sec ( 0.635%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.576648556936 Eh :: |
|
:: gradient norm 0.014804588496 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.498607509947 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.506826163917 Eh :: |
|
:: -> isotropic ES 0.005606701668 Eh :: |
|
:: -> anisotropic ES 0.012080431488 Eh :: |
|
:: -> anisotropic XC 0.046760810900 Eh :: |
|
:: -> dispersion -0.113085392543 Eh :: |
|
:: repulsion energy 1.930455108377 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.576648556936 Eh | |
|
| GRADIENT NORM 0.014804588496 Eh/α | |
|
| HOMO-LUMO GAP 1.498607509947 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:56.757 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.167 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.167 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.139 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.576648556940 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.576648557 Eh |
|
Current gradient norm .... 0.014804588 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.862437909 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.003641632 0.006291797 0.010194135 0.014064321 0.014951299 |
|
Length of the computed step .... 0.586897755 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.003642 |
|
iter: 1 x= -0.007470 g= 66.471615 f(x)= 0.254449 |
|
iter: 2 x= -0.011117 g= 25.788187 f(x)= 0.094064 |
|
iter: 3 x= -0.013185 g= 12.993829 f(x)= 0.026872 |
|
iter: 4 x= -0.013616 g= 9.360509 f(x)= 0.004031 |
|
iter: 5 x= -0.013630 g= 8.780600 f(x)= 0.000127 |
|
iter: 6 x= -0.013630 g= 8.762020 f(x)= 0.000000 |
|
iter: 7 x= -0.013630 g= 8.762000 f(x)= 0.000000 |
|
iter: 8 x= -0.013630 g= 8.762000 f(x)= 0.000000 |
|
The output lambda is .... -0.013630 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0331884549 RMS(Int)= 0.0130973535 |
|
Iter 1: RMS(Cart)= 0.0005923267 RMS(Int)= 0.0002112365 |
|
Iter 2: RMS(Cart)= 0.0000164228 RMS(Int)= 0.0000081597 |
|
Iter 3: RMS(Cart)= 0.0000006373 RMS(Int)= 0.0000002986 |
|
Iter 4: RMS(Cart)= 0.0000000227 RMS(Int)= 0.0000000129 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0022429155 0.0000050000 NO |
|
RMS gradient 0.0003029610 0.0001000000 NO |
|
MAX gradient 0.0015084182 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0695476399 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0019 Max(Angles) 0.75 |
|
Max(Dihed) 3.98 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3317 0.000123 -0.0000 1.3316 |
|
2. B(C 2,C 1) 1.4995 0.000107 0.0006 1.5001 |
|
3. B(C 3,C 2) 1.5211 -0.000063 0.0007 1.5218 |
|
4. B(C 4,C 3) 1.5250 0.000038 0.0006 1.5256 |
|
5. B(C 5,C 4) 1.5124 -0.000311 0.0002 1.5127 |
|
6. B(C 6,C 5) 1.3905 0.000973 -0.0018 1.3886 |
|
7. B(C 7,C 6) 1.5031 0.000258 0.0001 1.5031 |
|
8. B(C 8,C 7) 1.5219 0.000298 -0.0004 1.5215 |
|
9. B(C 9,C 8) 1.5207 -0.000004 -0.0004 1.5204 |
|
10. B(C 10,C 9) 1.5058 -0.000091 -0.0003 1.5055 |
|
11. B(C 11,C 10) 1.3749 -0.000347 -0.0003 1.3745 |
|
12. B(C 12,C 11) 1.5050 -0.000004 0.0002 1.5052 |
|
13. B(C 13,C 12) 1.5305 0.000074 -0.0003 1.5302 |
|
14. B(C 14,C 13) 1.4996 -0.000013 -0.0002 1.4994 |
|
15. B(C 15,C 14) 1.3769 -0.000007 -0.0002 1.3767 |
|
16. B(C 16,C 15) 1.3920 0.000024 0.0003 1.3922 |
|
17. B(C 17,C 16) 1.3738 0.000048 -0.0001 1.3737 |
|
18. B(C 18,C 17) 1.5005 -0.000037 0.0000 1.5005 |
|
19. B(C 19,C 18) 1.5229 0.000010 -0.0000 1.5229 |
|
20. B(C 20,C 19) 1.5001 0.000044 -0.0000 1.5001 |
|
21. B(C 21,C 20) 1.3580 -0.000055 0.0001 1.3580 |
|
22. B(C 22,C 21) 1.4207 0.000062 -0.0000 1.4206 |
|
23. B(C 23,C 22) 1.3863 -0.000030 -0.0000 1.3863 |
|
24. B(C 24,C 23) 1.3967 0.000109 -0.0001 1.3966 |
|
25. B(C 25,C 24) 1.4147 -0.000040 0.0002 1.4149 |
|
26. B(C 26,C 25) 1.3626 0.000164 -0.0001 1.3625 |
|
27. B(C 27,C 26) 1.4117 -0.000097 -0.0002 1.4115 |
|
28. B(C 27,C 0) 1.4518 -0.000198 0.0001 1.4519 |
|
29. B(C 28,C 27) 1.3834 0.000077 -0.0003 1.3830 |
|
30. B(C 29,C 28) 1.4042 -0.000061 0.0004 1.4046 |
|
31. B(C 29,C 24) 1.4232 -0.000063 0.0001 1.4234 |
|
32. B(C 30,C 29) 1.4160 0.000108 -0.0002 1.4159 |
|
33. B(C 31,C 30) 1.4389 -0.000221 0.0007 1.4396 |
|
34. B(C 32,C 31) 1.3955 0.000260 -0.0010 1.3945 |
|
35. B(C 32,C 5) 1.3992 -0.000691 0.0004 1.3996 |
|
36. B(C 33,C 32) 1.5064 0.000557 -0.0019 1.5045 |
|
37. B(C 33,C 28) 1.5005 0.000201 -0.0012 1.4993 |
|
38. B(C 33,C 2) 1.5270 0.000164 0.0001 1.5271 |
|
39. B(C 34,C 31) 1.4160 0.000217 -0.0000 1.4160 |
|
40. B(C 35,C 34) 1.4138 0.000218 0.0000 1.4138 |
|
41. B(C 35,C 10) 1.4284 0.000564 -0.0005 1.4279 |
|
42. B(C 35,C 6) 1.4108 -0.000816 0.0011 1.4119 |
|
43. B(C 36,C 34) 1.4182 -0.000071 0.0004 1.4186 |
|
44. B(C 37,C 36) 1.4042 -0.000096 -0.0001 1.4041 |
|
45. B(C 37,C 11) 1.4182 0.000190 -0.0001 1.4181 |
|
46. B(C 38,C 37) 1.4330 -0.000225 0.0001 1.4331 |
|
47. B(C 38,C 14) 1.4057 -0.000013 0.0002 1.4059 |
|
48. B(C 39,C 38) 1.4144 -0.000027 -0.0003 1.4140 |
|
49. B(C 39,C 17) 1.4100 0.000096 0.0000 1.4100 |
|
50. B(C 40,C 39) 1.4284 -0.000116 0.0001 1.4285 |
|
51. B(C 40,C 20) 1.4268 -0.000033 0.0000 1.4268 |
|
52. B(C 41,C 40) 1.3980 0.000228 -0.0002 1.3978 |
|
53. B(C 41,C 36) 1.4265 0.000008 -0.0000 1.4264 |
|
54. B(C 42,C 41) 1.4225 0.000083 -0.0002 1.4223 |
|
55. B(C 42,C 30) 1.3988 0.000164 -0.0004 1.3984 |
|
56. B(C 42,C 22) 1.4271 0.000045 0.0000 1.4271 |
|
57. B(H 43,C 0) 1.0810 0.000019 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0803 -0.000044 0.0002 1.0805 |
|
59. B(H 45,C 2) 1.1021 0.000072 -0.0005 1.1015 |
|
60. B(H 46,C 3) 1.0920 -0.000056 0.0002 1.0921 |
|
61. B(H 47,C 3) 1.0936 0.000056 -0.0001 1.0935 |
|
62. B(H 48,C 4) 1.0961 0.000052 0.0005 1.0966 |
|
63. B(H 49,C 4) 1.0916 -0.000086 -0.0001 1.0915 |
|
64. B(H 50,C 7) 1.0865 -0.000190 0.0005 1.0869 |
|
65. B(H 51,C 7) 1.0963 0.000041 0.0001 1.0963 |
|
66. B(H 52,C 8) 1.0912 -0.000068 0.0002 1.0915 |
|
67. B(H 53,C 8) 1.0927 0.000012 -0.0001 1.0927 |
|
68. B(H 54,C 9) 1.0961 0.000001 -0.0001 1.0959 |
|
69. B(H 55,C 9) 1.0927 0.000010 0.0000 1.0927 |
|
70. B(H 56,C 12) 1.0954 -0.000053 0.0002 1.0956 |
|
71. B(H 57,C 12) 1.0940 0.000055 -0.0002 1.0938 |
|
72. B(H 58,C 13) 1.0952 -0.000036 0.0001 1.0954 |
|
73. B(H 59,C 13) 1.0936 0.000032 -0.0001 1.0935 |
|
74. B(H 60,C 15) 1.0812 0.000012 -0.0000 1.0812 |
|
75. B(H 61,C 16) 1.0809 0.000002 -0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0964 0.000008 0.0000 1.0964 |
|
77. B(H 63,C 18) 1.0920 0.000004 -0.0000 1.0920 |
|
78. B(H 64,C 19) 1.0962 -0.000010 0.0000 1.0962 |
|
79. B(H 65,C 19) 1.0919 0.000008 -0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0816 0.000012 -0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000016 0.0001 1.0813 |
|
82. B(H 68,C 25) 1.0807 -0.000014 0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0811 0.000005 0.0000 1.0811 |
|
84. B(H 70,C 33) 1.1068 -0.000117 0.0006 1.1074 |
|
85. A(C 1,C 0,C 27) 121.38 0.000044 0.07 121.44 |
|
86. A(C 27,C 0,H 43) 117.26 -0.000128 0.03 117.29 |
|
87. A(C 1,C 0,H 43) 121.35 0.000082 -0.08 121.27 |
|
88. A(C 0,C 1,C 2) 120.80 -0.000194 0.26 121.07 |
|
89. A(C 0,C 1,H 44) 121.73 0.000112 -0.12 121.61 |
|
90. A(C 2,C 1,H 44) 117.42 0.000087 -0.15 117.27 |
|
91. A(C 33,C 2,H 45) 107.51 -0.000402 0.75 108.27 |
|
92. A(C 3,C 2,C 33) 106.99 0.000025 -0.10 106.89 |
|
93. A(C 1,C 2,H 45) 107.94 -0.000056 0.09 108.03 |
|
94. A(C 1,C 2,C 33) 110.82 0.000163 -0.23 110.58 |
|
95. A(C 1,C 2,C 3) 114.35 0.000096 -0.36 113.99 |
|
96. A(C 3,C 2,H 45) 109.03 0.000141 -0.07 108.95 |
|
97. A(C 2,C 3,C 4) 109.52 -0.000068 0.16 109.67 |
|
98. A(C 4,C 3,H 46) 110.19 0.000188 -0.41 109.78 |
|
99. A(C 2,C 3,H 47) 108.66 -0.000039 -0.03 108.63 |
|
100. A(C 4,C 3,H 47) 109.26 -0.000147 0.36 109.62 |
|
101. A(C 2,C 3,H 46) 111.44 0.000059 -0.05 111.39 |
|
102. A(H 46,C 3,H 47) 107.71 0.000001 -0.01 107.70 |
|
103. A(C 3,C 4,H 48) 109.06 0.000368 -0.44 108.62 |
|
104. A(C 3,C 4,H 49) 108.40 -0.000211 0.25 108.65 |
|
105. A(C 5,C 4,H 48) 107.39 -0.000067 -0.28 107.11 |
|
106. A(C 3,C 4,C 5) 114.24 -0.000262 0.34 114.58 |
|
107. A(H 48,C 4,H 49) 107.62 -0.000003 -0.08 107.55 |
|
108. A(C 5,C 4,H 49) 109.93 0.000195 0.15 110.08 |
|
109. A(C 4,C 5,C 6) 119.20 -0.000113 0.02 119.23 |
|
110. A(C 4,C 5,C 32) 121.41 0.000659 -0.19 121.22 |
|
111. A(C 6,C 5,C 32) 119.34 -0.000583 0.31 119.65 |
|
112. A(C 7,C 6,C 35) 116.67 0.000125 0.37 117.04 |
|
113. A(C 5,C 6,C 35) 120.77 -0.000298 0.13 120.90 |
|
114. A(C 5,C 6,C 7) 122.54 0.000151 -0.41 122.13 |
|
115. A(C 6,C 7,H 51) 108.08 -0.000125 0.15 108.23 |
|
116. A(C 8,C 7,H 50) 110.93 0.000156 -0.31 110.62 |
|
117. A(C 6,C 7,H 50) 112.88 0.000170 -0.28 112.60 |
|
118. A(C 6,C 7,C 8) 108.56 -0.000164 0.37 108.93 |
|
119. A(H 50,C 7,H 51) 107.93 -0.000029 -0.05 107.88 |
|
120. A(C 8,C 7,H 51) 108.33 -0.000020 0.13 108.46 |
|
121. A(C 7,C 8,C 9) 108.04 -0.000231 0.38 108.42 |
|
122. A(C 9,C 8,H 52) 110.88 0.000101 -0.16 110.73 |
|
123. A(C 7,C 8,H 52) 111.23 0.000157 -0.30 110.93 |
|
124. A(C 9,C 8,H 53) 109.14 -0.000033 0.02 109.16 |
|
125. A(H 52,C 8,H 53) 108.24 -0.000030 -0.00 108.24 |
|
126. A(C 7,C 8,H 53) 109.28 0.000034 0.06 109.34 |
|
127. A(C 8,C 9,H 55) 109.42 0.000120 -0.14 109.28 |
|
128. A(C 10,C 9,H 55) 109.53 0.000007 -0.15 109.39 |
|
129. A(C 8,C 9,C 10) 111.18 -0.000068 0.11 111.29 |
|
130. A(C 10,C 9,H 54) 109.78 -0.000027 0.11 109.89 |
|
131. A(C 8,C 9,H 54) 109.72 0.000028 0.02 109.73 |
|
132. A(H 54,C 9,H 55) 107.12 -0.000060 0.05 107.17 |
|
133. A(C 11,C 10,C 35) 120.68 0.000183 0.02 120.70 |
|
134. A(C 9,C 10,C 35) 119.47 0.000153 -0.01 119.46 |
|
135. A(C 9,C 10,C 11) 119.84 -0.000335 -0.01 119.83 |
|
136. A(C 10,C 11,C 37) 120.66 0.000075 0.05 120.71 |
|
137. A(C 12,C 11,C 37) 120.91 -0.000116 -0.09 120.82 |
|
138. A(C 10,C 11,C 12) 118.33 0.000025 0.05 118.38 |
|
139. A(H 56,C 12,H 57) 106.32 -0.000046 0.06 106.38 |
|
140. A(C 13,C 12,H 57) 108.61 0.000152 -0.09 108.53 |
|
141. A(C 11,C 12,C 13) 116.89 0.000029 -0.12 116.77 |
|
142. A(C 11,C 12,H 57) 107.57 -0.000120 0.09 107.66 |
|
143. A(C 13,C 12,H 56) 108.82 -0.000080 0.05 108.88 |
|
144. A(C 11,C 12,H 56) 108.13 0.000057 0.02 108.15 |
|
145. A(C 12,C 13,C 14) 115.83 0.000059 -0.13 115.70 |
|
146. A(H 58,C 13,H 59) 106.35 -0.000013 0.03 106.38 |
|
147. A(C 12,C 13,H 59) 108.88 0.000067 0.02 108.90 |
|
148. A(C 14,C 13,H 59) 107.85 -0.000107 0.12 107.96 |
|
149. A(C 14,C 13,H 58) 107.81 -0.000014 0.01 107.82 |
|
150. A(C 12,C 13,H 58) 109.70 0.000000 -0.03 109.67 |
|
151. A(C 13,C 14,C 15) 118.44 -0.000103 0.14 118.58 |
|
152. A(C 15,C 14,C 38) 119.77 0.000009 0.01 119.78 |
|
153. A(C 13,C 14,C 38) 121.78 0.000095 -0.15 121.63 |
|
154. A(C 14,C 15,C 16) 121.10 0.000002 -0.02 121.07 |
|
155. A(C 16,C 15,H 60) 119.44 0.000010 -0.00 119.44 |
|
156. A(C 14,C 15,H 60) 119.44 -0.000013 0.03 119.46 |
|
157. A(C 15,C 16,H 61) 119.59 -0.000014 0.00 119.59 |
|
158. A(C 17,C 16,H 61) 119.95 0.000018 -0.01 119.94 |
|
159. A(C 15,C 16,C 17) 120.46 -0.000004 0.01 120.47 |
|
160. A(C 18,C 17,C 39) 119.33 -0.000025 -0.05 119.28 |
|
161. A(C 16,C 17,C 39) 119.53 -0.000019 0.01 119.54 |
|
162. A(C 16,C 17,C 18) 121.06 0.000046 0.03 121.09 |
|
163. A(C 19,C 18,H 62) 109.06 -0.000041 0.01 109.08 |
|
164. A(C 19,C 18,H 63) 110.40 -0.000025 0.03 110.43 |
|
165. A(H 62,C 18,H 63) 107.60 0.000027 -0.00 107.60 |
|
166. A(C 17,C 18,H 63) 110.12 -0.000060 0.07 110.19 |
|
167. A(C 17,C 18,H 62) 108.30 0.000017 -0.04 108.26 |
|
168. A(C 17,C 18,C 19) 111.26 0.000081 -0.07 111.18 |
|
169. A(C 20,C 19,H 65) 110.22 -0.000026 0.06 110.28 |
|
170. A(C 20,C 19,H 64) 108.18 0.000047 -0.04 108.13 |
|
171. A(C 18,C 19,C 20) 111.11 0.000009 -0.05 111.07 |
|
172. A(C 18,C 19,H 64) 109.07 -0.000022 -0.00 109.07 |
|
173. A(H 64,C 19,H 65) 107.68 0.000004 0.00 107.68 |
|
174. A(C 18,C 19,H 65) 110.48 -0.000011 0.03 110.51 |
|
175. A(C 19,C 20,C 21) 121.47 0.000015 0.02 121.48 |
|
176. A(C 21,C 20,C 40) 120.09 0.000073 0.01 120.10 |
|
177. A(C 19,C 20,C 40) 118.38 -0.000087 -0.03 118.35 |
|
178. A(C 20,C 21,C 22) 121.81 0.000077 -0.02 121.79 |
|
179. A(C 22,C 21,H 66) 117.98 -0.000043 0.03 118.01 |
|
180. A(C 20,C 21,H 66) 120.20 -0.000034 -0.01 120.19 |
|
181. A(C 21,C 22,C 23) 121.91 0.000144 -0.02 121.88 |
|
182. A(C 23,C 22,C 42) 119.75 -0.000020 -0.00 119.74 |
|
183. A(C 21,C 22,C 42) 118.34 -0.000123 0.03 118.37 |
|
184. A(C 22,C 23,C 24) 121.28 0.000022 0.04 121.32 |
|
185. A(C 24,C 23,H 67) 119.24 -0.000017 -0.02 119.22 |
|
186. A(C 22,C 23,H 67) 119.47 -0.000005 -0.01 119.46 |
|
187. A(C 23,C 24,C 29) 119.01 0.000060 -0.00 119.01 |
|
188. A(C 23,C 24,C 25) 122.45 0.000104 -0.02 122.43 |
|
189. A(C 25,C 24,C 29) 118.53 -0.000162 0.02 118.55 |
|
190. A(C 24,C 25,C 26) 120.85 -0.000087 0.02 120.87 |
|
191. A(C 26,C 25,H 68) 120.66 0.000049 -0.04 120.63 |
|
192. A(C 24,C 25,H 68) 118.48 0.000038 0.01 118.50 |
|
193. A(C 25,C 26,C 27) 120.94 0.000138 -0.03 120.92 |
|
194. A(C 27,C 26,H 69) 118.60 -0.000080 0.04 118.64 |
|
195. A(C 25,C 26,H 69) 120.45 -0.000058 -0.01 120.43 |
|
196. A(C 26,C 27,C 28) 119.29 -0.000005 0.03 119.32 |
|
197. A(C 0,C 27,C 28) 119.40 0.000107 -0.10 119.30 |
|
198. A(C 0,C 27,C 26) 121.20 -0.000113 0.11 121.31 |
|
199. A(C 29,C 28,C 33) 119.31 0.000208 0.04 119.35 |
|
200. A(C 27,C 28,C 33) 119.42 0.000045 -0.11 119.31 |
|
201. A(C 27,C 28,C 29) 120.85 -0.000240 0.03 120.88 |
|
202. A(C 28,C 29,C 30) 120.43 -0.000260 0.07 120.49 |
|
203. A(C 24,C 29,C 30) 120.13 -0.000090 -0.01 120.12 |
|
204. A(C 24,C 29,C 28) 119.43 0.000346 -0.05 119.38 |
|
205. A(C 31,C 30,C 42) 119.93 -0.000123 -0.01 119.92 |
|
206. A(C 29,C 30,C 42) 119.55 0.000045 0.05 119.60 |
|
207. A(C 29,C 30,C 31) 120.29 0.000055 0.03 120.32 |
|
208. A(C 32,C 31,C 34) 119.79 -0.000586 0.07 119.86 |
|
209. A(C 30,C 31,C 34) 119.13 0.000132 0.07 119.20 |
|
210. A(C 30,C 31,C 32) 121.04 0.000449 -0.12 120.92 |
|
211. A(C 31,C 32,C 33) 118.77 -0.000592 0.19 118.96 |
|
212. A(C 5,C 32,C 33) 120.20 -0.000339 -0.12 120.08 |
|
213. A(C 5,C 32,C 31) 121.00 0.000948 -0.11 120.89 |
|
214. A(C 28,C 33,C 32) 114.42 0.000007 0.14 114.56 |
|
215. A(C 2,C 33,C 32) 110.83 -0.000064 0.21 111.04 |
|
216. A(C 2,C 33,C 28) 111.82 -0.000220 0.33 112.15 |
|
217. A(C 32,C 33,H 70) 106.43 0.000084 -0.20 106.23 |
|
218. A(C 28,C 33,H 70) 104.78 -0.000013 -0.09 104.70 |
|
219. A(C 2,C 33,H 70) 108.04 0.000249 -0.49 107.55 |
|
220. A(C 35,C 34,C 36) 120.03 0.000279 -0.00 120.03 |
|
221. A(C 31,C 34,C 36) 120.74 0.000047 -0.11 120.63 |
|
222. A(C 31,C 34,C 35) 119.23 -0.000326 0.11 119.33 |
|
223. A(C 10,C 35,C 34) 118.51 -0.000500 0.02 118.53 |
|
224. A(C 6,C 35,C 34) 119.55 0.000723 -0.10 119.45 |
|
225. A(C 6,C 35,C 10) 121.94 -0.000224 0.07 122.02 |
|
226. A(C 37,C 36,C 41) 120.35 0.000169 -0.02 120.33 |
|
227. A(C 34,C 36,C 41) 119.49 -0.000192 0.04 119.53 |
|
228. A(C 34,C 36,C 37) 120.15 0.000024 -0.03 120.12 |
|
229. A(C 36,C 37,C 38) 119.54 -0.000090 0.02 119.56 |
|
230. A(C 11,C 37,C 38) 121.03 0.000184 -0.01 121.03 |
|
231. A(C 11,C 37,C 36) 119.28 -0.000091 -0.02 119.26 |
|
232. A(C 37,C 38,C 39) 119.84 0.000062 -0.01 119.83 |
|
233. A(C 14,C 38,C 39) 118.96 0.000030 0.01 118.97 |
|
234. A(C 14,C 38,C 37) 121.19 -0.000091 -0.00 121.18 |
|
235. A(C 38,C 39,C 40) 119.91 0.000090 -0.02 119.90 |
|
236. A(C 17,C 39,C 40) 120.17 -0.000073 0.03 120.20 |
|
237. A(C 17,C 39,C 38) 119.90 -0.000016 -0.02 119.88 |
|
238. A(C 39,C 40,C 41) 119.85 -0.000091 0.02 119.87 |
|
239. A(C 20,C 40,C 41) 119.64 -0.000081 0.03 119.67 |
|
240. A(C 20,C 40,C 39) 120.49 0.000172 -0.05 120.44 |
|
241. A(C 40,C 41,C 42) 120.04 -0.000048 -0.02 120.03 |
|
242. A(C 36,C 41,C 42) 119.62 0.000183 0.02 119.64 |
|
243. A(C 36,C 41,C 40) 120.32 -0.000135 -0.01 120.32 |
|
244. A(C 30,C 42,C 41) 120.79 -0.000045 -0.02 120.77 |
|
245. A(C 22,C 42,C 41) 119.36 0.000084 0.02 119.38 |
|
246. A(C 22,C 42,C 30) 119.84 -0.000041 0.00 119.84 |
|
247. D(C 2,C 1,C 0,C 27) -4.17 -0.000257 0.78 -3.39 |
|
248. D(H 44,C 1,C 0,C 27) 178.42 -0.000388 1.15 179.57 |
|
249. D(H 44,C 1,C 0,H 43) -0.61 -0.000208 0.55 -0.06 |
|
250. D(C 2,C 1,C 0,H 43) 176.80 -0.000078 0.18 176.98 |
|
251. D(C 3,C 2,C 1,H 44) -28.12 0.000694 -1.92 -30.04 |
|
252. D(C 33,C 2,C 1,C 0) 33.35 0.000344 -0.99 32.36 |
|
253. D(C 33,C 2,C 1,H 44) -149.13 0.000469 -1.35 -150.48 |
|
254. D(H 45,C 2,C 1,H 44) 93.39 0.000896 -2.18 91.21 |
|
255. D(H 45,C 2,C 1,C 0) -84.13 0.000771 -1.83 -85.96 |
|
256. D(C 3,C 2,C 1,C 0) 154.36 0.000568 -1.56 152.80 |
|
257. D(H 46,C 3,C 2,C 33) 170.90 -0.000393 1.18 172.09 |
|
258. D(C 4,C 3,C 2,C 33) -66.92 -0.000163 0.75 -66.17 |
|
259. D(C 4,C 3,C 2,C 1) 169.99 -0.000453 1.36 171.34 |
|
260. D(H 47,C 3,C 2,C 33) 52.37 -0.000405 1.25 53.63 |
|
261. D(H 46,C 3,C 2,C 1) 47.80 -0.000684 1.79 49.60 |
|
262. D(H 47,C 3,C 2,H 45) 168.36 -0.000791 2.05 170.41 |
|
263. D(C 4,C 3,C 2,H 45) 49.07 -0.000549 1.54 50.61 |
|
264. D(H 47,C 3,C 2,C 1) -70.73 -0.000695 1.86 -68.86 |
|
265. D(H 46,C 3,C 2,H 45) -73.11 -0.000780 1.98 -71.13 |
|
266. D(H 48,C 4,C 3,C 2) -77.85 0.000056 -0.13 -77.97 |
|
267. D(C 5,C 4,C 3,C 2) 42.31 0.000063 -0.56 41.75 |
|
268. D(H 48,C 4,C 3,H 47) 163.24 0.000233 -0.39 162.85 |
|
269. D(H 49,C 4,C 3,C 2) 165.25 -0.000024 0.07 165.32 |
|
270. D(H 49,C 4,C 3,H 46) -71.82 0.000129 -0.16 -71.98 |
|
271. D(H 49,C 4,C 3,H 47) 46.33 0.000153 -0.19 46.14 |
|
272. D(C 5,C 4,C 3,H 46) 165.23 0.000215 -0.78 164.45 |
|
273. D(C 5,C 4,C 3,H 47) -76.61 0.000240 -0.82 -77.43 |
|
274. D(H 48,C 4,C 3,H 46) 45.08 0.000209 -0.35 44.72 |
|
275. D(C 6,C 5,C 4,H 48) -72.70 -0.000613 1.75 -70.94 |
|
276. D(C 6,C 5,C 4,H 49) 44.12 -0.000551 1.56 45.67 |
|
277. D(C 6,C 5,C 4,C 3) 166.22 -0.000865 2.27 168.49 |
|
278. D(C 32,C 5,C 4,H 48) 109.83 0.000399 -0.73 109.10 |
|
279. D(C 32,C 5,C 4,H 49) -133.36 0.000461 -0.92 -134.28 |
|
280. D(C 32,C 5,C 4,C 3) -11.25 0.000147 -0.21 -11.46 |
|
281. D(C 35,C 6,C 5,C 4) 176.70 -0.000549 1.46 178.16 |
|
282. D(C 35,C 6,C 5,C 32) -5.78 -0.001508 3.86 -1.92 |
|
283. D(C 7,C 6,C 5,C 4) -1.43 0.000308 -0.74 -2.17 |
|
284. D(C 7,C 6,C 5,C 32) 176.10 -0.000651 1.66 177.76 |
|
285. D(H 51,C 7,C 6,C 35) 76.69 -0.000652 1.88 78.57 |
|
286. D(H 50,C 7,C 6,C 5) 14.18 -0.001499 3.84 18.02 |
|
287. D(C 8,C 7,C 6,C 35) -40.60 -0.000472 1.43 -39.17 |
|
288. D(C 8,C 7,C 6,C 5) 137.59 -0.001303 3.54 141.13 |
|
289. D(H 51,C 7,C 6,C 5) -105.11 -0.001484 3.98 -101.13 |
|
290. D(H 50,C 7,C 6,C 35) -164.02 -0.000667 1.74 -162.28 |
|
291. D(H 53,C 8,C 7,H 51) -169.51 0.000759 -1.95 -171.47 |
|
292. D(H 53,C 8,C 7,H 50) 72.19 0.000715 -1.79 70.40 |
|
293. D(H 52,C 8,C 7,H 51) 71.04 0.000677 -1.81 69.23 |
|
294. D(H 52,C 8,C 7,C 6) -171.83 0.000428 -1.35 -173.18 |
|
295. D(H 52,C 8,C 7,H 50) -47.25 0.000633 -1.64 -48.90 |
|
296. D(C 9,C 8,C 7,H 51) -50.88 0.000606 -1.68 -52.56 |
|
297. D(H 53,C 8,C 7,C 6) -52.38 0.000511 -1.50 -53.88 |
|
298. D(C 9,C 8,C 7,H 50) -169.17 0.000562 -1.52 -170.69 |
|
299. D(C 9,C 8,C 7,C 6) 66.25 0.000357 -1.23 65.02 |
|
300. D(H 55,C 9,C 8,H 53) -56.10 -0.000105 0.38 -55.72 |
|
301. D(H 55,C 9,C 8,C 7) -174.82 0.000005 0.08 -174.74 |
|
302. D(H 55,C 9,C 8,H 52) 63.04 -0.000102 0.29 63.34 |
|
303. D(H 54,C 9,C 8,H 52) -54.21 -0.000116 0.31 -53.90 |
|
304. D(H 54,C 9,C 8,H 53) -173.35 -0.000119 0.40 -172.95 |
|
305. D(C 10,C 9,C 8,H 53) 65.02 -0.000060 0.18 65.20 |
|
306. D(H 54,C 9,C 8,C 7) 67.93 -0.000009 0.09 68.02 |
|
307. D(C 10,C 9,C 8,H 52) -175.84 -0.000057 0.09 -175.75 |
|
308. D(C 10,C 9,C 8,C 7) -53.70 0.000050 -0.13 -53.83 |
|
309. D(C 11,C 10,C 9,C 8) -162.89 -0.000362 1.07 -161.82 |
|
310. D(C 11,C 10,C 9,H 54) 75.51 -0.000334 0.91 76.42 |
|
311. D(C 35,C 10,C 9,H 55) 137.25 -0.000200 0.88 138.13 |
|
312. D(C 35,C 10,C 9,C 8) 16.20 -0.000312 1.08 17.28 |
|
313. D(C 11,C 10,C 9,H 55) -41.84 -0.000250 0.87 -40.97 |
|
314. D(C 35,C 10,C 9,H 54) -105.39 -0.000284 0.92 -104.48 |
|
315. D(C 37,C 11,C 10,C 35) -7.94 -0.000349 0.87 -7.07 |
|
316. D(C 37,C 11,C 10,C 9) 171.14 -0.000299 0.88 172.02 |
|
317. D(C 12,C 11,C 10,C 35) 175.75 -0.000063 0.17 175.92 |
|
318. D(C 12,C 11,C 10,C 9) -5.17 -0.000013 0.19 -4.98 |
|
319. D(H 57,C 12,C 11,C 37) 132.78 -0.000152 0.84 133.62 |
|
320. D(H 57,C 12,C 11,C 10) -50.91 -0.000432 1.53 -49.38 |
|
321. D(H 56,C 12,C 11,C 37) -112.77 -0.000238 0.96 -111.81 |
|
322. D(H 56,C 12,C 11,C 10) 63.53 -0.000517 1.65 65.19 |
|
323. D(C 13,C 12,C 11,C 37) 10.37 -0.000277 0.96 11.33 |
|
324. D(C 13,C 12,C 11,C 10) -173.32 -0.000557 1.65 -171.67 |
|
325. D(H 59,C 13,C 12,H 56) -16.65 0.000661 -2.00 -18.65 |
|
326. D(H 58,C 13,C 12,H 57) -17.31 0.000623 -1.97 -19.29 |
|
327. D(H 58,C 13,C 12,H 56) -132.66 0.000639 -2.03 -134.69 |
|
328. D(H 58,C 13,C 12,C 11) 104.55 0.000608 -2.01 102.54 |
|
329. D(H 59,C 13,C 12,C 11) -139.44 0.000630 -1.97 -141.42 |
|
330. D(C 14,C 13,C 12,H 57) -139.61 0.000598 -1.87 -141.48 |
|
331. D(C 14,C 13,C 12,H 56) 105.05 0.000614 -1.92 103.13 |
|
332. D(H 59,C 13,C 12,H 57) 98.69 0.000645 -1.94 96.75 |
|
333. D(C 14,C 13,C 12,C 11) -17.74 0.000583 -1.90 -19.64 |
|
334. D(C 38,C 14,C 13,H 58) -108.52 -0.000611 1.98 -106.54 |
|
335. D(C 38,C 14,C 13,H 59) 137.01 -0.000535 1.88 138.90 |
|
336. D(C 15,C 14,C 13,H 58) 70.47 -0.000521 1.64 72.12 |
|
337. D(C 15,C 14,C 13,H 59) -43.99 -0.000445 1.55 -42.44 |
|
338. D(C 38,C 14,C 13,C 12) 14.77 -0.000580 1.86 16.63 |
|
339. D(C 15,C 14,C 13,C 12) -166.24 -0.000490 1.52 -164.71 |
|
340. D(H 60,C 15,C 14,C 38) 178.90 -0.000047 0.10 179.00 |
|
341. D(H 60,C 15,C 14,C 13) -0.11 -0.000136 0.43 0.32 |
|
342. D(C 16,C 15,C 14,C 38) -2.94 -0.000068 0.19 -2.74 |
|
343. D(C 16,C 15,C 14,C 13) 178.05 -0.000157 0.53 178.57 |
|
344. D(H 61,C 16,C 15,C 14) -176.75 -0.000023 0.03 -176.72 |
|
345. D(C 17,C 16,C 15,H 60) -179.10 -0.000052 0.21 -178.90 |
|
346. D(C 17,C 16,C 15,C 14) 2.74 -0.000030 0.11 2.85 |
|
347. D(H 61,C 16,C 15,H 60) 1.41 -0.000044 0.12 1.54 |
|
348. D(C 39,C 17,C 16,H 61) -179.06 0.000062 -0.15 -179.21 |
|
349. D(C 39,C 17,C 16,C 15) 1.46 0.000069 -0.23 1.22 |
|
350. D(C 18,C 17,C 16,H 61) 4.30 0.000010 -0.05 4.25 |
|
351. D(C 18,C 17,C 16,C 15) -175.18 0.000017 -0.14 -175.32 |
|
352. D(H 63,C 18,C 17,C 39) 159.44 -0.000066 0.19 159.63 |
|
353. D(H 62,C 18,C 17,C 39) -83.15 -0.000057 0.20 -82.95 |
|
354. D(H 62,C 18,C 17,C 16) 93.49 -0.000005 0.11 93.60 |
|
355. D(H 63,C 18,C 17,C 16) -23.92 -0.000014 0.10 -23.82 |
|
356. D(C 19,C 18,C 17,C 39) 36.70 -0.000049 0.15 36.85 |
|
357. D(C 19,C 18,C 17,C 16) -146.66 0.000003 0.06 -146.60 |
|
358. D(H 65,C 19,C 18,H 63) 64.45 0.000147 -0.40 64.05 |
|
359. D(H 65,C 19,C 18,C 17) -172.98 0.000109 -0.34 -173.31 |
|
360. D(H 64,C 19,C 18,H 63) -53.72 0.000162 -0.42 -54.14 |
|
361. D(H 64,C 19,C 18,H 62) -171.75 0.000168 -0.44 -172.19 |
|
362. D(H 64,C 19,C 18,C 17) 68.86 0.000124 -0.36 68.50 |
|
363. D(C 20,C 19,C 18,H 63) -172.88 0.000112 -0.33 -173.22 |
|
364. D(H 65,C 19,C 18,H 62) -53.58 0.000153 -0.42 -54.00 |
|
365. D(C 20,C 19,C 18,H 62) 69.09 0.000118 -0.36 68.74 |
|
366. D(C 20,C 19,C 18,C 17) -50.30 0.000074 -0.27 -50.58 |
|
367. D(C 40,C 20,C 19,H 65) 161.03 -0.000125 0.24 161.27 |
|
368. D(C 40,C 20,C 19,H 64) -81.48 -0.000106 0.25 -81.23 |
|
369. D(C 40,C 20,C 19,C 18) 38.21 -0.000098 0.20 38.41 |
|
370. D(C 21,C 20,C 19,H 65) -21.84 -0.000090 0.13 -21.71 |
|
371. D(C 21,C 20,C 19,H 64) 95.64 -0.000072 0.14 95.79 |
|
372. D(C 21,C 20,C 19,C 18) -144.66 -0.000064 0.08 -144.58 |
|
373. D(C 22,C 21,C 20,C 19) -174.25 -0.000091 0.27 -173.98 |
|
374. D(H 66,C 21,C 20,C 40) -178.34 -0.000018 0.01 -178.33 |
|
375. D(H 66,C 21,C 20,C 19) 4.58 -0.000048 0.12 4.71 |
|
376. D(C 22,C 21,C 20,C 40) 2.83 -0.000061 0.16 2.99 |
|
377. D(C 42,C 22,C 21,H 66) -173.91 0.000108 -0.30 -174.21 |
|
378. D(C 42,C 22,C 21,C 20) 4.95 0.000150 -0.45 4.49 |
|
379. D(C 23,C 22,C 21,H 66) 5.71 0.000213 -0.61 5.09 |
|
380. D(C 23,C 22,C 21,C 20) -175.44 0.000255 -0.76 -176.20 |
|
381. D(H 67,C 23,C 22,C 42) -177.97 -0.000034 0.05 -177.91 |
|
382. D(H 67,C 23,C 22,C 21) 2.42 -0.000140 0.37 2.79 |
|
383. D(C 24,C 23,C 22,C 42) 2.20 -0.000105 0.25 2.45 |
|
384. D(C 24,C 23,C 22,C 21) -177.41 -0.000211 0.56 -176.85 |
|
385. D(C 29,C 24,C 23,H 67) -175.93 0.000168 -0.46 -176.39 |
|
386. D(C 29,C 24,C 23,C 22) 3.90 0.000239 -0.66 3.25 |
|
387. D(C 25,C 24,C 23,H 67) 2.73 0.000271 -0.76 1.97 |
|
388. D(C 25,C 24,C 23,C 22) -177.43 0.000343 -0.96 -178.39 |
|
389. D(H 68,C 25,C 24,C 29) -179.95 -0.000088 0.21 -179.74 |
|
390. D(H 68,C 25,C 24,C 23) 1.38 -0.000193 0.51 1.89 |
|
391. D(C 26,C 25,C 24,C 29) 0.64 -0.000091 0.22 0.87 |
|
392. D(C 26,C 25,C 24,C 23) -178.03 -0.000196 0.52 -177.51 |
|
393. D(H 69,C 26,C 25,H 68) 1.33 0.000137 -0.32 1.02 |
|
394. D(H 69,C 26,C 25,C 24) -179.27 0.000140 -0.33 -179.60 |
|
395. D(C 27,C 26,C 25,H 68) -177.47 0.000149 -0.39 -177.86 |
|
396. D(C 27,C 26,C 25,C 24) 1.92 0.000152 -0.40 1.52 |
|
397. D(C 28,C 27,C 26,H 69) 179.22 -0.000020 0.02 179.24 |
|
398. D(C 28,C 27,C 26,C 25) -1.95 -0.000032 0.09 -1.86 |
|
399. D(C 0,C 27,C 26,H 69) -4.49 -0.000215 0.68 -3.81 |
|
400. D(C 0,C 27,C 26,C 25) 174.34 -0.000227 0.75 175.09 |
|
401. D(C 28,C 27,C 0,H 43) 167.17 -0.000158 0.54 167.71 |
|
402. D(C 28,C 27,C 0,C 1) -11.90 0.000013 -0.04 -11.93 |
|
403. D(C 26,C 27,C 0,H 43) -9.12 0.000042 -0.13 -9.25 |
|
404. D(C 26,C 27,C 0,C 1) 171.82 0.000213 -0.71 171.11 |
|
405. D(C 33,C 28,C 27,C 26) 171.96 -0.000014 0.09 172.06 |
|
406. D(C 33,C 28,C 27,C 0) -4.39 0.000186 -0.57 -4.96 |
|
407. D(C 29,C 28,C 27,C 26) -0.64 -0.000149 0.40 -0.24 |
|
408. D(C 29,C 28,C 27,C 0) -176.99 0.000051 -0.26 -177.26 |
|
409. D(C 30,C 29,C 28,C 33) 12.07 0.000219 -0.68 11.39 |
|
410. D(C 30,C 29,C 28,C 27) -175.32 0.000342 -0.99 -176.31 |
|
411. D(C 24,C 29,C 28,C 33) -169.44 0.000096 -0.26 -169.70 |
|
412. D(C 24,C 29,C 28,C 27) 3.17 0.000219 -0.57 2.60 |
|
413. D(C 30,C 29,C 24,C 25) 175.34 -0.000225 0.68 176.02 |
|
414. D(C 30,C 29,C 24,C 23) -5.94 -0.000122 0.40 -5.55 |
|
415. D(C 28,C 29,C 24,C 25) -3.15 -0.000100 0.26 -2.89 |
|
416. D(C 28,C 29,C 24,C 23) 175.57 0.000003 -0.03 175.54 |
|
417. D(C 42,C 30,C 29,C 28) -179.69 -0.000233 0.69 -179.00 |
|
418. D(C 42,C 30,C 29,C 24) 1.83 -0.000116 0.27 2.10 |
|
419. D(C 31,C 30,C 29,C 28) 5.85 0.000048 -0.06 5.79 |
|
420. D(C 31,C 30,C 29,C 24) -172.62 0.000165 -0.48 -173.10 |
|
421. D(C 34,C 31,C 30,C 42) -4.47 -0.000034 0.18 -4.28 |
|
422. D(C 34,C 31,C 30,C 29) 169.97 -0.000307 0.93 170.90 |
|
423. D(C 32,C 31,C 30,C 42) 177.76 0.000123 -0.21 177.55 |
|
424. D(C 32,C 31,C 30,C 29) -7.81 -0.000149 0.54 -7.27 |
|
425. D(C 33,C 32,C 31,C 34) 173.97 0.000182 -0.65 173.32 |
|
426. D(C 33,C 32,C 31,C 30) -8.27 0.000040 -0.26 -8.53 |
|
427. D(C 5,C 32,C 31,C 34) -4.25 -0.000412 0.94 -3.30 |
|
428. D(C 5,C 32,C 31,C 30) 173.51 -0.000554 1.34 174.85 |
|
429. D(C 33,C 32,C 5,C 6) -172.63 0.000625 -1.35 -173.98 |
|
430. D(C 33,C 32,C 5,C 4) 4.84 -0.000376 1.12 5.96 |
|
431. D(C 31,C 32,C 5,C 6) 5.57 0.001224 -2.98 2.58 |
|
432. D(C 31,C 32,C 5,C 4) -176.97 0.000222 -0.52 -177.48 |
|
433. D(H 70,C 33,C 32,C 5) 87.65 0.000710 -1.82 85.83 |
|
434. D(C 28,C 33,C 32,C 31) 24.64 0.000138 -0.41 24.23 |
|
435. D(C 28,C 33,C 32,C 5) -157.13 0.000751 -1.98 -159.11 |
|
436. D(C 2,C 33,C 32,C 5) -29.58 0.000398 -1.23 -30.81 |
|
437. D(H 70,C 33,C 28,C 29) 89.49 -0.000305 0.69 90.19 |
|
438. D(H 70,C 33,C 28,C 27) -83.22 -0.000404 1.00 -82.22 |
|
439. D(C 32,C 33,C 28,C 29) -26.68 -0.000402 0.92 -25.76 |
|
440. D(C 32,C 33,C 28,C 27) 160.61 -0.000501 1.22 161.83 |
|
441. D(C 2,C 33,C 28,C 29) -153.72 -0.000127 0.22 -153.49 |
|
442. D(C 2,C 33,C 28,C 27) 33.57 -0.000227 0.53 34.09 |
|
443. D(H 70,C 33,C 2,H 45) -173.37 -0.000273 0.50 -172.87 |
|
444. D(H 70,C 33,C 2,C 3) -56.38 -0.000298 0.74 -55.64 |
|
445. D(H 70,C 33,C 2,C 1) 68.88 -0.000057 0.08 68.96 |
|
446. D(C 32,C 33,C 2,H 45) -57.13 -0.000062 0.09 -57.04 |
|
447. D(C 32,C 33,C 2,C 3) 59.86 -0.000087 0.33 60.19 |
|
448. D(C 2,C 33,C 32,C 31) 152.19 -0.000214 0.33 152.52 |
|
449. D(C 32,C 33,C 2,C 1) -174.88 0.000154 -0.33 -175.21 |
|
450. D(C 28,C 33,C 2,H 45) 71.83 -0.000284 0.71 72.54 |
|
451. D(C 28,C 33,C 2,C 3) -171.18 -0.000309 0.95 -170.23 |
|
452. D(H 70,C 33,C 32,C 31) -90.58 0.000097 -0.25 -90.83 |
|
453. D(C 28,C 33,C 2,C 1) -45.92 -0.000068 0.29 -45.63 |
|
454. D(C 36,C 34,C 31,C 32) -176.09 -0.000141 0.35 -175.74 |
|
455. D(C 36,C 34,C 31,C 30) 6.11 -0.000009 -0.03 6.08 |
|
456. D(C 35,C 34,C 31,C 32) 3.09 -0.000143 0.26 3.35 |
|
457. D(C 35,C 34,C 31,C 30) -174.72 -0.000011 -0.12 -174.84 |
|
458. D(C 10,C 35,C 34,C 31) 177.32 -0.000104 0.35 177.67 |
|
459. D(C 6,C 35,C 34,C 36) 175.88 -0.000254 0.55 176.43 |
|
460. D(C 6,C 35,C 34,C 31) -3.30 -0.000250 0.64 -2.66 |
|
461. D(C 34,C 35,C 10,C 11) 9.20 0.000245 -0.64 8.56 |
|
462. D(C 34,C 35,C 10,C 9) -169.89 0.000200 -0.64 -170.53 |
|
463. D(C 6,C 35,C 10,C 11) -170.16 0.000389 -0.93 -171.09 |
|
464. D(C 6,C 35,C 10,C 9) 10.75 0.000343 -0.94 9.82 |
|
465. D(C 34,C 35,C 6,C 7) -177.06 0.000274 -0.72 -177.78 |
|
466. D(C 34,C 35,C 6,C 5) 4.71 0.001081 -2.75 1.95 |
|
467. D(C 10,C 35,C 6,C 7) 2.29 0.000121 -0.41 1.88 |
|
468. D(C 10,C 35,C 34,C 36) -3.50 -0.000108 0.25 -3.24 |
|
469. D(C 10,C 35,C 6,C 5) -175.94 0.000928 -2.45 -178.38 |
|
470. D(C 41,C 36,C 34,C 35) 177.74 0.000044 -0.01 177.73 |
|
471. D(C 41,C 36,C 34,C 31) -3.09 0.000037 -0.10 -3.19 |
|
472. D(C 37,C 36,C 34,C 35) -3.38 0.000076 -0.12 -3.50 |
|
473. D(C 37,C 36,C 34,C 31) 175.78 0.000069 -0.21 175.58 |
|
474. D(C 38,C 37,C 36,C 34) -179.53 -0.000069 0.15 -179.38 |
|
475. D(C 11,C 37,C 36,C 41) -176.34 -0.000105 0.22 -176.12 |
|
476. D(C 11,C 37,C 36,C 34) 4.79 -0.000133 0.34 5.13 |
|
477. D(C 38,C 37,C 11,C 12) 1.47 -0.000076 0.19 1.66 |
|
478. D(C 38,C 37,C 11,C 10) -174.75 0.000212 -0.53 -175.27 |
|
479. D(C 36,C 37,C 11,C 12) 177.09 -0.000023 -0.01 177.08 |
|
480. D(C 38,C 37,C 36,C 41) -0.66 -0.000042 0.03 -0.63 |
|
481. D(C 36,C 37,C 11,C 10) 0.87 0.000264 -0.72 0.15 |
|
482. D(C 39,C 38,C 37,C 36) -2.25 0.000082 -0.18 -2.43 |
|
483. D(C 39,C 38,C 37,C 11) 173.36 0.000134 -0.38 172.98 |
|
484. D(C 14,C 38,C 37,C 36) 178.95 0.000049 -0.13 178.82 |
|
485. D(C 14,C 38,C 37,C 11) -5.45 0.000102 -0.32 -5.77 |
|
486. D(C 39,C 38,C 14,C 15) -1.00 0.000120 -0.37 -1.37 |
|
487. D(C 39,C 38,C 14,C 13) 177.98 0.000210 -0.71 177.27 |
|
488. D(C 37,C 38,C 14,C 15) 177.81 0.000152 -0.42 177.39 |
|
489. D(C 37,C 38,C 14,C 13) -3.20 0.000242 -0.76 -3.97 |
|
490. D(C 40,C 39,C 38,C 14) -176.22 -0.000031 0.16 -176.06 |
|
491. D(C 17,C 39,C 38,C 37) -173.71 -0.000110 0.30 -173.41 |
|
492. D(C 17,C 39,C 38,C 14) 5.12 -0.000080 0.25 5.37 |
|
493. D(C 40,C 39,C 17,C 18) -7.32 -0.000010 0.05 -7.27 |
|
494. D(C 40,C 39,C 17,C 16) 175.98 -0.000064 0.14 176.12 |
|
495. D(C 38,C 39,C 17,C 18) 171.33 0.000041 -0.04 171.29 |
|
496. D(C 40,C 39,C 38,C 37) 4.95 -0.000061 0.21 5.16 |
|
497. D(C 38,C 39,C 17,C 16) -5.36 -0.000013 0.05 -5.31 |
|
498. D(C 41,C 40,C 20,C 21) -7.80 -0.000042 0.17 -7.63 |
|
499. D(C 41,C 40,C 20,C 19) 169.37 -0.000010 0.06 169.43 |
|
500. D(C 39,C 40,C 20,C 21) 173.83 -0.000021 0.12 173.95 |
|
501. D(C 39,C 40,C 20,C 19) -9.00 0.000011 0.01 -8.99 |
|
502. D(C 41,C 40,C 39,C 38) -4.77 0.000015 -0.09 -4.86 |
|
503. D(C 41,C 40,C 39,C 17) 173.89 0.000065 -0.18 173.70 |
|
504. D(C 20,C 40,C 39,C 38) 173.60 -0.000007 -0.05 173.55 |
|
505. D(C 20,C 40,C 39,C 17) -7.74 0.000043 -0.14 -7.89 |
|
506. D(C 42,C 41,C 40,C 39) -176.80 0.000038 -0.15 -176.95 |
|
507. D(C 42,C 41,C 40,C 20) 4.81 0.000055 -0.19 4.62 |
|
508. D(C 36,C 41,C 40,C 39) 1.86 0.000025 -0.06 1.80 |
|
509. D(C 36,C 41,C 40,C 20) -176.52 0.000043 -0.10 -176.62 |
|
510. D(C 42,C 41,C 36,C 37) 179.52 -0.000028 0.18 179.70 |
|
511. D(C 42,C 41,C 36,C 34) -1.61 0.000001 0.07 -1.54 |
|
512. D(C 40,C 41,C 36,C 37) 0.85 -0.000013 0.09 0.94 |
|
513. D(C 40,C 41,C 36,C 34) 179.72 0.000017 -0.03 179.70 |
|
514. D(C 30,C 42,C 41,C 36) 3.23 -0.000052 0.10 3.33 |
|
515. D(C 22,C 42,C 41,C 40) 2.96 0.000035 -0.10 2.85 |
|
516. D(C 22,C 42,C 41,C 36) -175.72 0.000051 -0.20 -175.91 |
|
517. D(C 41,C 42,C 30,C 31) -0.18 0.000074 -0.22 -0.40 |
|
518. D(C 41,C 42,C 30,C 29) -174.66 0.000344 -0.97 -175.62 |
|
519. D(C 22,C 42,C 30,C 31) 178.77 -0.000029 0.07 178.84 |
|
520. D(C 22,C 42,C 30,C 29) 4.29 0.000241 -0.67 3.61 |
|
521. D(C 41,C 42,C 22,C 23) 172.60 -0.000234 0.71 173.31 |
|
522. D(C 41,C 42,C 22,C 21) -7.78 -0.000130 0.41 -7.36 |
|
523. D(C 30,C 42,C 22,C 23) -6.36 -0.000131 0.43 -5.93 |
|
524. D(C 30,C 42,C 41,C 40) -178.09 -0.000068 0.19 -177.90 |
|
525. D(C 30,C 42,C 22,C 21) 173.26 -0.000028 0.12 173.39 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 56 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.918013 -2.439456 4.542113 |
|
C 5.814879 -2.065970 3.268088 |
|
C 6.950599 -1.379713 2.568363 |
|
C 6.971204 -1.596652 1.062202 |
|
C 8.023661 -0.692699 0.427560 |
|
C 9.324162 -0.605629 1.195228 |
|
C 10.426994 -0.012270 0.595361 |
|
C 10.387991 0.507348 -0.814523 |
|
C 11.176571 1.806874 -0.882548 |
|
C 12.635951 1.498856 -0.587614 |
|
C 12.785294 0.757995 0.714424 |
|
C 14.007768 0.715370 1.341418 |
|
C 15.193446 1.322384 0.640473 |
|
C 16.565321 1.083641 1.274946 |
|
C 16.552319 0.685927 2.720614 |
|
C 17.725820 0.764906 3.436173 |
|
C 17.766241 0.436651 4.788595 |
|
C 16.642594 -0.030669 5.425836 |
|
C 16.641305 -0.290045 6.903788 |
|
C 15.741785 -1.467670 7.255010 |
|
C 14.383619 -1.311729 6.637465 |
|
C 13.261550 -1.732777 7.276136 |
|
C 11.987594 -1.704313 6.648062 |
|
C 10.830324 -2.060484 7.323110 |
|
C 9.592794 -2.090749 6.676518 |
|
C 8.392477 -2.418238 7.350202 |
|
C 7.209649 -2.487282 6.677497 |
|
C 7.153465 -2.265334 5.284674 |
|
C 8.311528 -1.936077 4.604101 |
|
C 9.536322 -1.815832 5.281121 |
|
C 10.701352 -1.402855 4.590634 |
|
C 10.620587 -0.981680 3.216402 |
|
C 9.434018 -1.112365 2.495318 |
|
C 8.290845 -1.876088 3.106165 |
|
C 11.754521 -0.392026 2.606879 |
|
C 11.646137 0.122028 1.294429 |
|
C 12.994862 -0.332057 3.292589 |
|
C 14.134757 0.170212 2.644499 |
|
C 15.384575 0.212856 3.344394 |
|
C 15.449109 -0.201703 4.694735 |
|
C 14.295999 -0.764271 5.322754 |
|
C 13.080552 -0.809751 4.633923 |
|
C 11.915376 -1.309636 5.278503 |
|
H 5.085610 -2.890561 5.063723 |
|
H 4.898990 -2.200496 2.710895 |
|
H 6.874790 -0.300066 2.773297 |
|
H 5.994275 -1.395479 0.617341 |
|
H 7.217854 -2.643252 0.863406 |
|
H 7.618645 0.324260 0.362458 |
|
H 8.211943 -1.037524 -0.590728 |
|
H 9.374242 0.654910 -1.177781 |
|
H 10.874655 -0.228814 -1.465056 |
|
H 11.071071 2.276461 -1.862170 |
|
H 10.796987 2.500387 -0.128314 |
|
H 13.061594 0.905798 -1.405028 |
|
H 13.199629 2.433686 -0.540030 |
|
H 15.024673 2.401607 0.556504 |
|
H 15.210372 0.932442 -0.381324 |
|
H 17.098928 0.305888 0.717999 |
|
H 17.162517 1.994837 1.181137 |
|
H 18.624534 1.114157 2.947007 |
|
H 18.687950 0.558046 5.339974 |
|
H 16.269249 0.608556 7.409977 |
|
H 17.659272 -0.469635 7.255731 |
|
H 16.189906 -2.389169 6.865493 |
|
H 15.655129 -1.573254 8.338270 |
|
H 13.322903 -2.122982 8.283019 |
|
H 10.885584 -2.326083 8.369794 |
|
H 8.435551 -2.622662 8.410519 |
|
H 6.295642 -2.731852 7.200560 |
|
H 8.412271 -2.927739 2.781112 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.183424 -4.609904 8.583350 |
|
1 C 6.0000 0 12.011 10.988529 -3.904117 6.175791 |
|
2 C 6.0000 0 12.011 13.134729 -2.607280 4.853502 |
|
3 C 6.0000 0 12.011 13.173665 -3.017235 2.007271 |
|
4 C 6.0000 0 12.011 15.162522 -1.309012 0.807972 |
|
5 C 6.0000 0 12.011 17.620112 -1.144474 2.258654 |
|
6 C 6.0000 0 12.011 19.704163 -0.023187 1.125069 |
|
7 C 6.0000 0 12.011 19.630457 0.958749 -1.539225 |
|
8 C 6.0000 0 12.011 21.120658 3.414497 -1.667774 |
|
9 C 6.0000 0 12.011 23.878487 2.832427 -1.110430 |
|
10 C 6.0000 0 12.011 24.160704 1.432402 1.350065 |
|
11 C 6.0000 0 12.011 26.470846 1.351853 2.534912 |
|
12 C 6.0000 0 12.011 28.711452 2.498944 1.210318 |
|
13 C 6.0000 0 12.011 31.303919 2.047784 2.409299 |
|
14 C 6.0000 0 12.011 31.279350 1.296215 5.141215 |
|
15 C 6.0000 0 12.011 33.496945 1.445462 6.493425 |
|
16 C 6.0000 0 12.011 33.573330 0.825151 9.049133 |
|
17 C 6.0000 0 12.011 31.449945 -0.057957 10.253344 |
|
18 C 6.0000 0 12.011 31.447510 -0.548106 13.046269 |
|
19 C 6.0000 0 12.011 29.747662 -2.773495 13.709982 |
|
20 C 6.0000 0 12.011 27.181100 -2.478808 12.542991 |
|
21 C 6.0000 0 12.011 25.060698 -3.274474 13.749904 |
|
22 C 6.0000 0 12.011 22.653269 -3.220685 12.563017 |
|
23 C 6.0000 0 12.011 20.466346 -3.893750 13.838673 |
|
24 C 6.0000 0 12.011 18.127754 -3.950942 12.616790 |
|
25 C 6.0000 0 12.011 15.859483 -4.569808 13.889869 |
|
26 C 6.0000 0 12.011 13.624262 -4.700282 12.618641 |
|
27 C 6.0000 0 12.011 13.518090 -4.280861 9.986587 |
|
28 C 6.0000 0 12.011 15.706512 -3.658656 8.700490 |
|
29 C 6.0000 0 12.011 18.021036 -3.431424 9.979872 |
|
30 C 6.0000 0 12.011 20.222624 -2.651013 8.675041 |
|
31 C 6.0000 0 12.011 20.070000 -1.855106 6.078119 |
|
32 C 6.0000 0 12.011 17.827710 -2.102065 4.715467 |
|
33 C 6.0000 0 12.011 15.667427 -3.545293 5.869800 |
|
34 C 6.0000 0 12.011 22.212826 -0.740822 4.926288 |
|
35 C 6.0000 0 12.011 22.008009 0.230599 2.446117 |
|
36 C 6.0000 0 12.011 24.556730 -0.627497 6.222091 |
|
37 C 6.0000 0 12.011 26.710819 0.321654 4.997379 |
|
38 C 6.0000 0 12.011 29.072634 0.402239 6.319989 |
|
39 C 6.0000 0 12.011 29.194586 -0.381163 8.871763 |
|
40 C 6.0000 0 12.011 27.015522 -1.444262 10.058548 |
|
41 C 6.0000 0 12.011 24.718660 -1.530208 8.756845 |
|
42 C 6.0000 0 12.011 22.516798 -2.474854 9.974925 |
|
43 H 1.0000 0 1.008 9.610410 -5.462369 9.569049 |
|
44 H 1.0000 0 1.008 9.257749 -4.158335 5.122849 |
|
45 H 1.0000 0 1.008 12.991470 -0.567043 5.240772 |
|
46 H 1.0000 0 1.008 11.327537 -2.637074 1.166606 |
|
47 H 1.0000 0 1.008 13.639767 -4.995022 1.631602 |
|
48 H 1.0000 0 1.008 14.397152 0.612762 0.684947 |
|
49 H 1.0000 0 1.008 15.518323 -1.960636 -1.116315 |
|
50 H 1.0000 0 1.008 17.714750 1.237600 -2.225684 |
|
51 H 1.0000 0 1.008 20.550119 -0.432396 -2.768555 |
|
52 H 1.0000 0 1.008 20.921293 4.301888 -3.518992 |
|
53 H 1.0000 0 1.008 20.403348 4.725046 -0.242479 |
|
54 H 1.0000 0 1.008 24.682836 1.711710 -2.655118 |
|
55 H 1.0000 0 1.008 24.943683 4.598999 -1.020509 |
|
56 H 1.0000 0 1.008 28.392517 4.538379 1.051639 |
|
57 H 1.0000 0 1.008 28.743437 1.762059 -0.720599 |
|
58 H 1.0000 0 1.008 32.312291 0.578045 1.356822 |
|
59 H 1.0000 0 1.008 32.432456 3.769695 2.232026 |
|
60 H 1.0000 0 1.008 35.195269 2.105451 5.569036 |
|
61 H 1.0000 0 1.008 35.315107 1.054553 10.091088 |
|
62 H 1.0000 0 1.008 30.744424 1.150004 14.002827 |
|
63 H 1.0000 0 1.008 33.371188 -0.887481 13.711345 |
|
64 H 1.0000 0 1.008 30.594489 -4.514875 12.973901 |
|
65 H 1.0000 0 1.008 29.583906 -2.973019 15.757047 |
|
66 H 1.0000 0 1.008 25.176638 -4.011854 15.652637 |
|
67 H 1.0000 0 1.008 20.570773 -4.395660 15.816619 |
|
68 H 1.0000 0 1.008 15.940882 -4.956113 15.893578 |
|
69 H 1.0000 0 1.008 11.897039 -5.162452 13.607087 |
|
70 H 1.0000 0 1.008 15.896888 -5.532624 5.255540 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:41:57.441 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.03279957577336 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.5090287 -0.108509E+03 0.955E-02 1.50 0.0 T |
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2 -108.5090298 -0.114055E-05 0.561E-02 1.50 1.0 T |
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3 -108.5090193 0.105132E-04 0.113E-02 1.50 1.1 T |
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4 -108.5090308 -0.114621E-04 0.182E-03 1.50 6.5 T |
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5 -108.5090309 -0.146061E-06 0.875E-04 1.50 13.6 T |
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6 -108.5090309 -0.113949E-07 0.433E-04 1.50 27.4 T |
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*** convergence criteria satisfied after 6 iterations *** |
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6499159 -17.6851 |
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... ... ... ... |
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94 2.0000 -0.3837511 -10.4424 |
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95 2.0000 -0.3824917 -10.4081 |
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96 2.0000 -0.3821233 -10.3981 |
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97 2.0000 -0.3726623 -10.1407 |
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98 2.0000 -0.3668448 -9.9824 |
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99 2.0000 -0.3625172 -9.8646 |
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100 2.0000 -0.3344872 -9.1019 (HOMO) |
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101 -0.2792651 -7.5992 (LUMO) |
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102 -0.2452961 -6.6748 |
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103 -0.2392631 -6.5107 |
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104 -0.2280293 -6.2050 |
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105 -0.2189250 -5.9573 |
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... ... ... |
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200 0.7610940 20.7104 |
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------------------------------------------------------------- |
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HL-Gap 0.0552222 Eh 1.5027 eV |
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Fermi-level -0.3068762 Eh -8.3505 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.145 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.431%) |
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Dispersion ... 0 min, 0.002 sec ( 1.069%) |
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classical contributions ... 0 min, 0.000 sec ( 0.248%) |
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integral evaluation ... 0 min, 0.020 sec ( 13.884%) |
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iterations ... 0 min, 0.048 sec ( 32.858%) |
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molecular gradient ... 0 min, 0.074 sec ( 50.918%) |
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printout ... 0 min, 0.001 sec ( 0.576%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.578253743877 Eh :: |
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:: gradient norm 0.008966494831 Eh/a0 :: |
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:: HOMO-LUMO gap 1.502671367290 eV :: |
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::.................................................:: |
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:: SCC energy -108.509030916551 Eh :: |
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:: -> isotropic ES 0.005606737071 Eh :: |
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:: -> anisotropic ES 0.012079154770 Eh :: |
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:: -> anisotropic XC 0.046734304393 Eh :: |
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:: -> dispersion -0.113062802268 Eh :: |
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:: repulsion energy 1.931066019274 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.578253743877 Eh | |
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| GRADIENT NORM 0.008966494831 Eh/α | |
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| HOMO-LUMO GAP 1.502671367290 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:57.614 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.172 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.145 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.144 sec |
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* ratio c/w: 0.994 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.578253743880 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.578253744 Eh |
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Current gradient norm .... 0.008966495 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.856814439 |
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Lowest eigenvalues of augmented Hessian: |
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-0.002739368 0.006213494 0.007716305 0.014075484 0.015172419 |
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Length of the computed step .... 0.601792941 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.002739 |
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iter: 1 x= -0.005543 g= 97.072982 f(x)= 0.272155 |
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iter: 2 x= -0.008274 g= 37.194705 f(x)= 0.101579 |
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iter: 3 x= -0.009898 g= 18.335786 f(x)= 0.029771 |
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iter: 4 x= -0.010268 g= 12.888405 f(x)= 0.004769 |
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iter: 5 x= -0.010282 g= 11.959401 f(x)= 0.000175 |
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iter: 6 x= -0.010282 g= 11.924580 f(x)= 0.000000 |
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iter: 7 x= -0.010282 g= 11.924530 f(x)= 0.000000 |
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iter: 8 x= -0.010282 g= 11.924530 f(x)= 0.000000 |
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The output lambda is .... -0.010282 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0362030037 RMS(Int)= 0.4735777095 |
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Iter 1: RMS(Cart)= 0.0006271723 RMS(Int)= 0.0002606984 |
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Iter 2: RMS(Cart)= 0.0000228960 RMS(Int)= 0.0000114139 |
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Iter 3: RMS(Cart)= 0.0000009679 RMS(Int)= 0.0000005115 |
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Iter 4: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000000249 |
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done |
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Storing new coordinates .... done |
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0016051869 0.0000050000 NO |
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RMS gradient 0.0002185308 0.0001000000 NO |
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MAX gradient 0.0010661820 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0655420487 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0014 Max(Angles) 0.57 |
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Max(Dihed) 3.76 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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The optimization has not yet converged - more geometry cycles are needed |
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3316 0.000068 -0.0001 1.3315 |
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2. B(C 2,C 1) 1.5001 0.000129 0.0003 1.5004 |
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3. B(C 3,C 2) 1.5218 -0.000052 0.0006 1.5225 |
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4. B(C 4,C 3) 1.5256 0.000000 0.0004 1.5260 |
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5. B(C 5,C 4) 1.5127 -0.000010 -0.0000 1.5127 |
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6. B(C 6,C 5) 1.3886 -0.000008 -0.0007 1.3879 |
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7. B(C 7,C 6) 1.5031 0.000318 -0.0000 1.5031 |
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8. B(C 8,C 7) 1.5216 0.000262 -0.0005 1.5211 |
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9. B(C 9,C 8) 1.5204 -0.000055 -0.0003 1.5201 |
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10. B(C 10,C 9) 1.5055 -0.000113 -0.0004 1.5050 |
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11. B(C 11,C 10) 1.3745 -0.000499 0.0002 1.3747 |
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12. B(C 12,C 11) 1.5052 0.000022 0.0002 1.5054 |
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13. B(C 13,C 12) 1.5302 0.000130 -0.0005 1.5297 |
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14. B(C 14,C 13) 1.4994 -0.000003 -0.0002 1.4992 |
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15. B(C 15,C 14) 1.3767 -0.000016 -0.0001 1.3766 |
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16. B(C 16,C 15) 1.3923 0.000084 0.0002 1.3924 |
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17. B(C 17,C 16) 1.3737 0.000026 -0.0000 1.3737 |
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18. B(C 18,C 17) 1.5005 -0.000036 0.0001 1.5006 |
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19. B(C 19,C 18) 1.5229 0.000004 0.0000 1.5229 |
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20. B(C 20,C 19) 1.5001 0.000044 -0.0000 1.5001 |
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21. B(C 21,C 20) 1.3580 -0.000069 0.0001 1.3581 |
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22. B(C 22,C 21) 1.4207 0.000078 -0.0001 1.4206 |
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23. B(C 23,C 22) 1.3863 -0.000098 0.0001 1.3864 |
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24. B(C 24,C 23) 1.3966 0.000035 -0.0001 1.3965 |
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25. B(C 25,C 24) 1.4149 0.000025 0.0000 1.4149 |
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26. B(C 26,C 25) 1.3625 0.000063 -0.0001 1.3623 |
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27. B(C 27,C 26) 1.4115 -0.000061 -0.0001 1.4114 |
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28. B(C 27,C 0) 1.4519 -0.000049 -0.0001 1.4519 |
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29. B(C 28,C 27) 1.3830 -0.000052 -0.0001 1.3829 |
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30. B(C 29,C 28) 1.4046 0.000139 0.0001 1.4047 |
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31. B(C 29,C 24) 1.4233 -0.000101 0.0003 1.4236 |
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32. B(C 30,C 29) 1.4158 0.000038 -0.0001 1.4157 |
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33. B(C 31,C 30) 1.4396 0.000074 0.0002 1.4398 |
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34. B(C 32,C 31) 1.3946 -0.000012 -0.0004 1.3942 |
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35. B(C 32,C 5) 1.3997 -0.000131 0.0002 1.3999 |
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36. B(C 33,C 32) 1.5044 0.000283 -0.0014 1.5030 |
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37. B(C 33,C 28) 1.4993 -0.000072 -0.0004 1.4989 |
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38. B(C 33,C 2) 1.5270 0.000066 0.0002 1.5272 |
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39. B(C 34,C 31) 1.4160 0.000239 -0.0004 1.4156 |
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40. B(C 35,C 34) 1.4137 -0.000048 0.0004 1.4141 |
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41. B(C 35,C 10) 1.4278 0.000406 -0.0008 1.4270 |
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42. B(C 35,C 6) 1.4118 -0.000288 0.0009 1.4126 |
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43. B(C 36,C 34) 1.4185 0.000089 0.0001 1.4186 |
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44. B(C 37,C 36) 1.4042 -0.000080 -0.0001 1.4041 |
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45. B(C 37,C 11) 1.4182 0.000235 -0.0004 1.4179 |
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46. B(C 38,C 37) 1.4331 -0.000225 0.0002 1.4333 |
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47. B(C 38,C 14) 1.4059 0.000008 0.0000 1.4059 |
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48. B(C 39,C 38) 1.4140 -0.000099 -0.0003 1.4138 |
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49. B(C 39,C 17) 1.4100 0.000077 -0.0001 1.4099 |
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50. B(C 40,C 39) 1.4285 -0.000113 0.0001 1.4286 |
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51. B(C 40,C 20) 1.4268 -0.000006 -0.0001 1.4267 |
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52. B(C 41,C 40) 1.3978 0.000145 -0.0002 1.3976 |
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53. B(C 41,C 36) 1.4264 -0.000088 0.0001 1.4265 |
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54. B(C 42,C 41) 1.4223 -0.000043 -0.0001 1.4222 |
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55. B(C 42,C 30) 1.3985 0.000016 -0.0001 1.3984 |
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56. B(C 42,C 22) 1.4271 0.000074 -0.0001 1.4271 |
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57. B(H 43,C 0) 1.0810 -0.000002 0.0000 1.0810 |
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58. B(H 44,C 1) 1.0805 -0.000029 0.0002 1.0806 |
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59. B(H 45,C 2) 1.1015 -0.000013 -0.0003 1.1012 |
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60. B(H 46,C 3) 1.0921 -0.000033 0.0002 1.0923 |
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61. B(H 47,C 3) 1.0935 0.000053 -0.0002 1.0933 |
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62. B(H 48,C 4) 1.0966 0.000054 0.0002 1.0968 |
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63. B(H 49,C 4) 1.0915 -0.000174 0.0002 1.0916 |
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64. B(H 50,C 7) 1.0869 -0.000196 0.0006 1.0876 |
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65. B(H 51,C 7) 1.0963 0.000025 -0.0000 1.0963 |
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66. B(H 52,C 8) 1.0915 -0.000039 0.0002 1.0917 |
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67. B(H 53,C 8) 1.0927 -0.000004 -0.0001 1.0926 |
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68. B(H 54,C 9) 1.0959 -0.000021 -0.0000 1.0959 |
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69. B(H 55,C 9) 1.0927 0.000029 -0.0001 1.0926 |
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70. B(H 56,C 12) 1.0956 -0.000052 0.0002 1.0958 |
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71. B(H 57,C 12) 1.0938 0.000055 -0.0002 1.0936 |
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72. B(H 58,C 13) 1.0954 -0.000035 0.0002 1.0955 |
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73. B(H 59,C 13) 1.0935 0.000029 -0.0001 1.0934 |
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74. B(H 60,C 15) 1.0812 0.000004 -0.0000 1.0811 |
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75. B(H 61,C 16) 1.0809 -0.000000 -0.0000 1.0809 |
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76. B(H 62,C 18) 1.0964 0.000011 -0.0000 1.0964 |
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77. B(H 63,C 18) 1.0920 0.000011 -0.0000 1.0919 |
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78. B(H 64,C 19) 1.0962 -0.000016 0.0000 1.0963 |
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79. B(H 65,C 19) 1.0918 0.000016 -0.0000 1.0918 |
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80. B(H 66,C 21) 1.0816 0.000007 -0.0000 1.0816 |
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81. B(H 67,C 23) 1.0813 0.000000 0.0000 1.0813 |
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82. B(H 68,C 25) 1.0807 -0.000016 0.0000 1.0807 |
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83. B(H 69,C 26) 1.0811 0.000009 -0.0000 1.0811 |
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84. B(H 70,C 33) 1.1074 -0.000024 0.0004 1.1078 |
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85. A(C 1,C 0,C 27) 121.44 0.000012 0.05 121.48 |
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86. A(C 27,C 0,H 43) 117.29 -0.000057 0.02 117.32 |
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87. A(C 1,C 0,H 43) 121.27 0.000043 -0.07 121.20 |
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88. A(C 0,C 1,C 2) 121.06 -0.000108 0.21 121.27 |
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89. A(C 0,C 1,H 44) 121.61 0.000070 -0.10 121.51 |
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90. A(C 2,C 1,H 44) 117.27 0.000044 -0.12 117.15 |
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91. A(C 33,C 2,H 45) 108.27 -0.000225 0.57 108.84 |
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92. A(C 3,C 2,C 33) 106.88 0.000097 -0.05 106.83 |
|
93. A(C 1,C 2,H 45) 108.03 0.000000 0.06 108.09 |
|
94. A(C 1,C 2,C 33) 110.58 0.000049 -0.15 110.43 |
|
95. A(C 1,C 2,C 3) 114.00 -0.000054 -0.28 113.71 |
|
96. A(C 3,C 2,H 45) 108.95 0.000122 -0.11 108.84 |
|
97. A(C 2,C 3,C 4) 109.67 0.000019 0.11 109.77 |
|
98. A(C 4,C 3,H 46) 109.79 0.000050 -0.31 109.48 |
|
99. A(C 2,C 3,H 47) 108.63 -0.000128 0.06 108.69 |
|
100. A(C 4,C 3,H 47) 109.63 -0.000070 0.29 109.92 |
|
101. A(C 2,C 3,H 46) 111.39 0.000108 -0.13 111.27 |
|
102. A(H 46,C 3,H 47) 107.70 0.000017 -0.01 107.69 |
|
103. A(C 3,C 4,H 48) 108.63 0.000128 -0.28 108.35 |
|
104. A(C 3,C 4,H 49) 108.66 -0.000080 0.15 108.81 |
|
105. A(C 5,C 4,H 48) 107.11 -0.000159 -0.11 107.01 |
|
106. A(C 3,C 4,C 5) 114.59 -0.000158 0.30 114.89 |
|
107. A(H 48,C 4,H 49) 107.54 -0.000017 -0.08 107.46 |
|
108. A(C 5,C 4,H 49) 110.08 0.000291 -0.04 110.04 |
|
109. A(C 4,C 5,C 6) 119.22 0.000010 -0.02 119.20 |
|
110. A(C 4,C 5,C 32) 121.20 0.000267 -0.14 121.06 |
|
111. A(C 6,C 5,C 32) 119.58 -0.000278 0.17 119.75 |
|
112. A(C 7,C 6,C 35) 117.00 -0.000029 0.38 117.38 |
|
113. A(C 5,C 6,C 35) 120.84 -0.000125 0.01 120.85 |
|
114. A(C 5,C 6,C 7) 122.16 0.000156 -0.40 121.77 |
|
115. A(C 6,C 7,H 51) 108.24 -0.000115 0.20 108.44 |
|
116. A(C 8,C 7,H 50) 110.64 0.000162 -0.37 110.27 |
|
117. A(C 6,C 7,H 50) 112.62 0.000243 -0.39 112.23 |
|
118. A(C 6,C 7,C 8) 108.89 -0.000169 0.42 109.30 |
|
119. A(H 50,C 7,H 51) 107.87 -0.000061 -0.04 107.83 |
|
120. A(C 8,C 7,H 51) 108.48 -0.000075 0.20 108.68 |
|
121. A(C 7,C 8,C 9) 108.41 -0.000132 0.37 108.77 |
|
122. A(C 9,C 8,H 52) 110.73 0.000047 -0.18 110.56 |
|
123. A(C 7,C 8,H 52) 110.95 0.000074 -0.24 110.71 |
|
124. A(C 9,C 8,H 53) 109.16 -0.000042 0.06 109.22 |
|
125. A(H 52,C 8,H 53) 108.23 0.000001 -0.03 108.21 |
|
126. A(C 7,C 8,H 53) 109.34 0.000052 0.02 109.35 |
|
127. A(C 8,C 9,H 55) 109.29 0.000083 -0.11 109.18 |
|
128. A(C 10,C 9,H 55) 109.40 -0.000138 -0.03 109.37 |
|
129. A(C 8,C 9,C 10) 111.26 0.000065 0.08 111.34 |
|
130. A(C 10,C 9,H 54) 109.89 0.000037 0.02 109.91 |
|
131. A(C 8,C 9,H 54) 109.74 -0.000014 -0.01 109.73 |
|
132. A(H 54,C 9,H 55) 107.16 -0.000036 0.05 107.21 |
|
133. A(C 11,C 10,C 35) 120.70 0.000165 0.00 120.70 |
|
134. A(C 9,C 10,C 35) 119.43 0.000009 -0.00 119.43 |
|
135. A(C 9,C 10,C 11) 119.87 -0.000174 0.01 119.87 |
|
136. A(C 10,C 11,C 37) 120.71 0.000119 0.01 120.72 |
|
137. A(C 12,C 11,C 37) 120.82 -0.000149 -0.09 120.73 |
|
138. A(C 10,C 11,C 12) 118.40 0.000028 0.06 118.46 |
|
139. A(H 56,C 12,H 57) 106.38 -0.000060 0.09 106.47 |
|
140. A(C 13,C 12,H 57) 108.53 0.000136 -0.08 108.45 |
|
141. A(C 11,C 12,C 13) 116.76 0.000055 -0.18 116.58 |
|
142. A(C 11,C 12,H 57) 107.66 -0.000139 0.15 107.81 |
|
143. A(C 13,C 12,H 56) 108.88 -0.000064 0.06 108.94 |
|
144. A(C 11,C 12,H 56) 108.16 0.000061 -0.01 108.14 |
|
145. A(C 12,C 13,C 14) 115.68 0.000058 -0.19 115.49 |
|
146. A(H 58,C 13,H 59) 106.38 -0.000031 0.05 106.43 |
|
147. A(C 12,C 13,H 59) 108.91 0.000086 0.02 108.92 |
|
148. A(C 14,C 13,H 59) 107.97 -0.000121 0.17 108.14 |
|
149. A(C 14,C 13,H 58) 107.83 -0.000001 -0.01 107.82 |
|
150. A(C 12,C 13,H 58) 109.68 0.000001 -0.02 109.65 |
|
151. A(C 13,C 14,C 15) 118.59 -0.000106 0.17 118.76 |
|
152. A(C 15,C 14,C 38) 119.78 0.000013 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 121.62 0.000095 -0.18 121.43 |
|
154. A(C 14,C 15,C 16) 121.07 -0.000040 -0.02 121.05 |
|
155. A(C 16,C 15,H 60) 119.44 0.000031 0.00 119.44 |
|
156. A(C 14,C 15,H 60) 119.47 0.000009 0.02 119.49 |
|
157. A(C 15,C 16,H 61) 119.59 -0.000006 0.00 119.59 |
|
158. A(C 17,C 16,H 61) 119.94 0.000011 -0.01 119.93 |
|
159. A(C 15,C 16,C 17) 120.47 -0.000005 0.00 120.47 |
|
160. A(C 18,C 17,C 39) 119.28 0.000002 -0.05 119.23 |
|
161. A(C 16,C 17,C 39) 119.54 0.000013 0.00 119.55 |
|
162. A(C 16,C 17,C 18) 121.09 -0.000014 0.04 121.13 |
|
163. A(C 19,C 18,H 62) 109.08 -0.000015 0.03 109.10 |
|
164. A(C 19,C 18,H 63) 110.43 -0.000017 0.02 110.45 |
|
165. A(H 62,C 18,H 63) 107.60 0.000008 0.00 107.60 |
|
166. A(C 17,C 18,H 63) 110.19 -0.000023 0.05 110.24 |
|
167. A(C 17,C 18,H 62) 108.26 -0.000021 -0.01 108.25 |
|
168. A(C 17,C 18,C 19) 111.18 0.000067 -0.08 111.10 |
|
169. A(C 20,C 19,H 65) 110.28 0.000017 0.04 110.32 |
|
170. A(C 20,C 19,H 64) 108.13 0.000022 -0.05 108.09 |
|
171. A(C 18,C 19,C 20) 111.07 -0.000032 -0.02 111.05 |
|
172. A(C 18,C 19,H 64) 109.06 0.000037 -0.03 109.04 |
|
173. A(H 64,C 19,H 65) 107.68 -0.000011 0.00 107.68 |
|
174. A(C 18,C 19,H 65) 110.52 -0.000032 0.05 110.56 |
|
175. A(C 19,C 20,C 21) 121.48 -0.000046 0.02 121.50 |
|
176. A(C 21,C 20,C 40) 120.10 0.000054 -0.00 120.10 |
|
177. A(C 19,C 20,C 40) 118.35 -0.000007 -0.02 118.33 |
|
178. A(C 20,C 21,C 22) 121.79 0.000022 -0.01 121.78 |
|
179. A(C 22,C 21,H 66) 118.01 0.000032 0.01 118.03 |
|
180. A(C 20,C 21,H 66) 120.19 -0.000054 -0.00 120.18 |
|
181. A(C 21,C 22,C 23) 121.88 0.000098 -0.04 121.84 |
|
182. A(C 23,C 22,C 42) 119.74 -0.000015 -0.00 119.74 |
|
183. A(C 21,C 22,C 42) 118.37 -0.000083 0.04 118.41 |
|
184. A(C 22,C 23,C 24) 121.32 0.000058 0.02 121.34 |
|
185. A(C 24,C 23,H 67) 119.22 -0.000046 -0.01 119.21 |
|
186. A(C 22,C 23,H 67) 119.46 -0.000012 -0.01 119.45 |
|
187. A(C 23,C 24,C 29) 119.00 0.000004 0.01 119.02 |
|
188. A(C 23,C 24,C 25) 122.43 0.000144 -0.06 122.37 |
|
189. A(C 25,C 24,C 29) 118.54 -0.000147 0.04 118.59 |
|
190. A(C 24,C 25,C 26) 120.87 -0.000080 0.02 120.90 |
|
191. A(C 26,C 25,H 68) 120.63 -0.000015 -0.02 120.61 |
|
192. A(C 24,C 25,H 68) 118.50 0.000095 -0.01 118.49 |
|
193. A(C 25,C 26,C 27) 120.92 0.000156 -0.05 120.87 |
|
194. A(C 27,C 26,H 69) 118.64 -0.000042 0.04 118.68 |
|
195. A(C 25,C 26,H 69) 120.43 -0.000115 0.01 120.45 |
|
196. A(C 26,C 27,C 28) 119.32 0.000006 0.04 119.36 |
|
197. A(C 0,C 27,C 28) 119.30 -0.000003 -0.06 119.24 |
|
198. A(C 0,C 27,C 26) 121.31 -0.000012 0.06 121.37 |
|
199. A(C 29,C 28,C 33) 119.35 0.000085 0.07 119.42 |
|
200. A(C 27,C 28,C 33) 119.32 0.000142 -0.13 119.19 |
|
201. A(C 27,C 28,C 29) 120.89 -0.000227 0.04 120.93 |
|
202. A(C 28,C 29,C 30) 120.49 -0.000223 0.09 120.58 |
|
203. A(C 24,C 29,C 30) 120.12 -0.000065 -0.01 120.11 |
|
204. A(C 24,C 29,C 28) 119.38 0.000288 -0.08 119.30 |
|
205. A(C 31,C 30,C 42) 119.92 -0.000130 0.01 119.92 |
|
206. A(C 29,C 30,C 42) 119.60 0.000092 0.02 119.62 |
|
207. A(C 29,C 30,C 31) 120.31 0.000027 0.02 120.33 |
|
208. A(C 32,C 31,C 34) 119.85 -0.000361 0.06 119.91 |
|
209. A(C 30,C 31,C 34) 119.20 0.000074 0.05 119.25 |
|
210. A(C 30,C 31,C 32) 120.92 0.000286 -0.09 120.83 |
|
211. A(C 31,C 32,C 33) 118.96 -0.000411 0.21 119.16 |
|
212. A(C 5,C 32,C 33) 120.09 -0.000107 -0.12 119.97 |
|
213. A(C 5,C 32,C 31) 120.87 0.000527 -0.19 120.69 |
|
214. A(C 28,C 33,C 32) 114.55 0.000138 0.07 114.62 |
|
215. A(C 2,C 33,C 32) 111.03 -0.000108 0.17 111.20 |
|
216. A(C 2,C 33,C 28) 112.15 -0.000099 0.22 112.37 |
|
217. A(C 32,C 33,H 70) 106.24 0.000005 -0.11 106.12 |
|
218. A(C 28,C 33,H 70) 104.70 -0.000096 -0.01 104.69 |
|
219. A(C 2,C 33,H 70) 107.55 0.000177 -0.41 107.14 |
|
220. A(C 35,C 34,C 36) 120.03 0.000238 -0.03 120.00 |
|
221. A(C 31,C 34,C 36) 120.65 -0.000023 -0.08 120.57 |
|
222. A(C 31,C 34,C 35) 119.32 -0.000215 0.11 119.43 |
|
223. A(C 10,C 35,C 34) 118.55 -0.000372 0.05 118.60 |
|
224. A(C 6,C 35,C 34) 119.43 0.000432 -0.13 119.29 |
|
225. A(C 6,C 35,C 10) 122.02 -0.000061 0.07 122.09 |
|
226. A(C 37,C 36,C 41) 120.33 0.000167 -0.04 120.30 |
|
227. A(C 34,C 36,C 41) 119.53 -0.000140 0.06 119.59 |
|
228. A(C 34,C 36,C 37) 120.12 -0.000028 -0.02 120.10 |
|
229. A(C 36,C 37,C 38) 119.55 -0.000060 0.02 119.57 |
|
230. A(C 11,C 37,C 38) 121.02 0.000204 -0.04 120.98 |
|
231. A(C 11,C 37,C 36) 119.27 -0.000144 0.01 119.28 |
|
232. A(C 37,C 38,C 39) 119.83 0.000015 -0.00 119.83 |
|
233. A(C 14,C 38,C 39) 118.98 0.000065 0.00 118.98 |
|
234. A(C 14,C 38,C 37) 121.18 -0.000080 -0.00 121.18 |
|
235. A(C 38,C 39,C 40) 119.90 0.000083 -0.03 119.87 |
|
236. A(C 17,C 39,C 40) 120.20 -0.000041 0.03 120.24 |
|
237. A(C 17,C 39,C 38) 119.88 -0.000042 -0.01 119.87 |
|
238. A(C 39,C 40,C 41) 119.87 -0.000037 0.01 119.88 |
|
239. A(C 20,C 40,C 41) 119.67 -0.000040 0.03 119.70 |
|
240. A(C 20,C 40,C 39) 120.44 0.000078 -0.05 120.39 |
|
241. A(C 40,C 41,C 42) 120.03 -0.000036 0.00 120.03 |
|
242. A(C 36,C 41,C 42) 119.65 0.000199 -0.02 119.63 |
|
243. A(C 36,C 41,C 40) 120.31 -0.000163 0.02 120.33 |
|
244. A(C 30,C 42,C 41) 120.78 0.000023 -0.02 120.75 |
|
245. A(C 22,C 42,C 41) 119.38 0.000068 -0.00 119.38 |
|
246. A(C 22,C 42,C 30) 119.84 -0.000092 0.03 119.86 |
|
247. D(C 2,C 1,C 0,C 27) -3.39 -0.000218 0.80 -2.59 |
|
248. D(H 44,C 1,C 0,C 27) 179.57 -0.000334 1.15 180.72 |
|
249. D(H 44,C 1,C 0,H 43) -0.06 -0.000162 0.52 0.46 |
|
250. D(C 2,C 1,C 0,H 43) 176.99 -0.000045 0.16 177.15 |
|
251. D(C 3,C 2,C 1,H 44) -30.04 0.000462 -1.62 -31.66 |
|
252. D(C 33,C 2,C 1,C 0) 32.36 0.000225 -0.91 31.45 |
|
253. D(C 33,C 2,C 1,H 44) -150.48 0.000338 -1.25 -151.73 |
|
254. D(H 45,C 2,C 1,H 44) 91.21 0.000582 -1.90 89.31 |
|
255. D(H 45,C 2,C 1,C 0) -85.96 0.000470 -1.56 -87.52 |
|
256. D(C 3,C 2,C 1,C 0) 152.80 0.000349 -1.28 151.52 |
|
257. D(H 46,C 3,C 2,C 33) 172.09 -0.000262 1.03 173.12 |
|
258. D(C 4,C 3,C 2,C 33) -66.17 -0.000115 0.63 -65.53 |
|
259. D(C 4,C 3,C 2,C 1) 171.34 -0.000212 1.03 172.38 |
|
260. D(H 47,C 3,C 2,C 33) 53.62 -0.000266 1.09 54.71 |
|
261. D(H 46,C 3,C 2,C 1) 49.60 -0.000360 1.43 51.04 |
|
262. D(H 47,C 3,C 2,H 45) 170.40 -0.000417 1.68 172.08 |
|
263. D(C 4,C 3,C 2,H 45) 50.61 -0.000265 1.22 51.83 |
|
264. D(H 47,C 3,C 2,C 1) -68.86 -0.000364 1.49 -67.37 |
|
265. D(H 46,C 3,C 2,H 45) -71.13 -0.000412 1.62 -69.51 |
|
266. D(H 48,C 4,C 3,C 2) -77.97 0.000158 -0.35 -78.32 |
|
267. D(C 5,C 4,C 3,C 2) 41.75 -0.000054 -0.47 41.27 |
|
268. D(H 48,C 4,C 3,H 47) 162.85 0.000346 -0.66 162.19 |
|
269. D(H 49,C 4,C 3,C 2) 165.32 0.000152 -0.17 165.15 |
|
270. D(H 49,C 4,C 3,H 46) -71.98 0.000332 -0.47 -72.45 |
|
271. D(H 49,C 4,C 3,H 47) 46.14 0.000340 -0.49 45.65 |
|
272. D(C 5,C 4,C 3,H 46) 164.45 0.000125 -0.77 163.68 |
|
273. D(C 5,C 4,C 3,H 47) -77.44 0.000134 -0.79 -78.22 |
|
274. D(H 48,C 4,C 3,H 46) 44.73 0.000338 -0.64 44.09 |
|
275. D(C 6,C 5,C 4,H 48) -70.95 -0.000421 1.45 -69.50 |
|
276. D(C 6,C 5,C 4,H 49) 45.68 -0.000377 1.25 46.93 |
|
277. D(C 6,C 5,C 4,C 3) 168.49 -0.000371 1.67 170.16 |
|
278. D(C 32,C 5,C 4,H 48) 109.10 0.000109 -0.40 108.70 |
|
279. D(C 32,C 5,C 4,H 49) -134.27 0.000153 -0.59 -134.87 |
|
280. D(C 32,C 5,C 4,C 3) -11.46 0.000159 -0.17 -11.64 |
|
281. D(C 35,C 6,C 5,C 4) 178.15 -0.000201 1.06 179.21 |
|
282. D(C 35,C 6,C 5,C 32) -1.90 -0.000721 2.88 0.98 |
|
283. D(C 7,C 6,C 5,C 4) -2.15 0.000197 -0.54 -2.69 |
|
284. D(C 7,C 6,C 5,C 32) 177.81 -0.000324 1.28 179.09 |
|
285. D(H 51,C 7,C 6,C 35) 78.57 -0.000679 2.23 80.80 |
|
286. D(H 50,C 7,C 6,C 5) 18.02 -0.001066 3.59 21.61 |
|
287. D(C 8,C 7,C 6,C 35) -39.16 -0.000432 1.64 -37.52 |
|
288. D(C 8,C 7,C 6,C 5) 141.12 -0.000815 3.17 144.29 |
|
289. D(H 51,C 7,C 6,C 5) -101.14 -0.001062 3.76 -97.39 |
|
290. D(H 50,C 7,C 6,C 35) -162.27 -0.000683 2.06 -160.21 |
|
291. D(H 53,C 8,C 7,H 51) -171.46 0.000679 -2.18 -173.65 |
|
292. D(H 53,C 8,C 7,H 50) 70.40 0.000705 -2.04 68.36 |
|
293. D(H 52,C 8,C 7,H 51) 69.23 0.000599 -2.01 67.22 |
|
294. D(H 52,C 8,C 7,C 6) -173.18 0.000326 -1.43 -174.61 |
|
295. D(H 52,C 8,C 7,H 50) -48.90 0.000625 -1.87 -50.77 |
|
296. D(C 9,C 8,C 7,H 51) -52.56 0.000581 -1.88 -54.45 |
|
297. D(H 53,C 8,C 7,C 6) -53.88 0.000406 -1.60 -55.48 |
|
298. D(C 9,C 8,C 7,H 50) -170.70 0.000607 -1.74 -172.44 |
|
299. D(C 9,C 8,C 7,C 6) 65.02 0.000307 -1.30 63.72 |
|
300. D(H 55,C 9,C 8,H 53) -55.72 0.000042 0.14 -55.57 |
|
301. D(H 55,C 9,C 8,C 7) -174.73 0.000081 -0.13 -174.86 |
|
302. D(H 55,C 9,C 8,H 52) 63.34 0.000046 0.04 63.38 |
|
303. D(H 54,C 9,C 8,H 52) -53.90 0.000050 0.05 -53.85 |
|
304. D(H 54,C 9,C 8,H 53) -172.96 0.000046 0.16 -172.80 |
|
305. D(C 10,C 9,C 8,H 53) 65.20 -0.000034 0.09 65.29 |
|
306. D(H 54,C 9,C 8,C 7) 68.03 0.000085 -0.11 67.91 |
|
307. D(C 10,C 9,C 8,H 52) -175.74 -0.000030 -0.02 -175.76 |
|
308. D(C 10,C 9,C 8,C 7) -53.81 0.000005 -0.18 -54.00 |
|
309. D(C 11,C 10,C 9,C 8) -161.82 -0.000267 1.07 -160.75 |
|
310. D(C 11,C 10,C 9,H 54) 76.42 -0.000318 1.02 77.44 |
|
311. D(C 35,C 10,C 9,H 55) 138.13 -0.000195 1.07 139.21 |
|
312. D(C 35,C 10,C 9,C 8) 17.28 -0.000248 1.17 18.46 |
|
313. D(C 11,C 10,C 9,H 55) -40.97 -0.000214 0.97 -40.00 |
|
314. D(C 35,C 10,C 9,H 54) -104.47 -0.000299 1.12 -103.35 |
|
315. D(C 37,C 11,C 10,C 35) -7.06 -0.000154 0.61 -6.46 |
|
316. D(C 37,C 11,C 10,C 9) 172.03 -0.000136 0.71 172.74 |
|
317. D(C 12,C 11,C 10,C 35) 175.93 -0.000103 0.31 176.24 |
|
318. D(C 12,C 11,C 10,C 9) -4.97 -0.000085 0.41 -4.56 |
|
319. D(H 57,C 12,C 11,C 37) 133.61 -0.000227 1.26 134.87 |
|
320. D(H 57,C 12,C 11,C 10) -49.38 -0.000269 1.55 -47.83 |
|
321. D(H 56,C 12,C 11,C 37) -111.81 -0.000337 1.43 -110.39 |
|
322. D(H 56,C 12,C 11,C 10) 65.19 -0.000379 1.72 66.91 |
|
323. D(C 13,C 12,C 11,C 37) 11.33 -0.000333 1.37 12.70 |
|
324. D(C 13,C 12,C 11,C 10) -171.67 -0.000376 1.67 -170.00 |
|
325. D(H 59,C 13,C 12,H 56) -18.65 0.000725 -2.69 -21.34 |
|
326. D(H 58,C 13,C 12,H 57) -19.29 0.000681 -2.66 -21.95 |
|
327. D(H 58,C 13,C 12,H 56) -134.69 0.000714 -2.75 -137.44 |
|
328. D(H 58,C 13,C 12,C 11) 102.54 0.000645 -2.65 99.89 |
|
329. D(H 59,C 13,C 12,C 11) -141.41 0.000656 -2.59 -144.01 |
|
330. D(C 14,C 13,C 12,H 57) -141.48 0.000641 -2.49 -143.97 |
|
331. D(C 14,C 13,C 12,H 56) 103.12 0.000673 -2.58 100.54 |
|
332. D(H 59,C 13,C 12,H 57) 96.75 0.000692 -2.60 94.16 |
|
333. D(C 14,C 13,C 12,C 11) -19.64 0.000605 -2.49 -22.13 |
|
334. D(C 38,C 14,C 13,H 58) -106.54 -0.000608 2.50 -104.04 |
|
335. D(C 38,C 14,C 13,H 59) 138.90 -0.000511 2.36 141.25 |
|
336. D(C 15,C 14,C 13,H 58) 72.12 -0.000521 2.07 74.19 |
|
337. D(C 15,C 14,C 13,H 59) -42.45 -0.000423 1.93 -40.52 |
|
338. D(C 38,C 14,C 13,C 12) 16.62 -0.000568 2.33 18.96 |
|
339. D(C 15,C 14,C 13,C 12) -164.72 -0.000481 1.91 -162.81 |
|
340. D(H 60,C 15,C 14,C 38) 179.00 -0.000046 0.11 179.12 |
|
341. D(H 60,C 15,C 14,C 13) 0.32 -0.000133 0.53 0.86 |
|
342. D(C 16,C 15,C 14,C 38) -2.74 -0.000060 0.22 -2.52 |
|
343. D(C 16,C 15,C 14,C 13) 178.57 -0.000148 0.64 179.21 |
|
344. D(H 61,C 16,C 15,C 14) -176.72 -0.000016 0.02 -176.70 |
|
345. D(C 17,C 16,C 15,H 60) -178.89 -0.000065 0.28 -178.61 |
|
346. D(C 17,C 16,C 15,C 14) 2.85 -0.000050 0.18 3.03 |
|
347. D(H 61,C 16,C 15,H 60) 1.54 -0.000031 0.12 1.66 |
|
348. D(C 39,C 17,C 16,H 61) -179.21 0.000047 -0.14 -179.35 |
|
349. D(C 39,C 17,C 16,C 15) 1.22 0.000081 -0.30 0.92 |
|
350. D(C 18,C 17,C 16,H 61) 4.25 0.000024 -0.10 4.14 |
|
351. D(C 18,C 17,C 16,C 15) -175.32 0.000058 -0.26 -175.58 |
|
352. D(H 63,C 18,C 17,C 39) 159.63 -0.000049 0.20 159.83 |
|
353. D(H 62,C 18,C 17,C 39) -82.95 -0.000065 0.22 -82.73 |
|
354. D(H 62,C 18,C 17,C 16) 93.60 -0.000041 0.18 93.79 |
|
355. D(H 63,C 18,C 17,C 16) -23.82 -0.000025 0.16 -23.66 |
|
356. D(C 19,C 18,C 17,C 39) 36.85 -0.000057 0.20 37.05 |
|
357. D(C 19,C 18,C 17,C 16) -146.60 -0.000033 0.16 -146.44 |
|
358. D(H 65,C 19,C 18,H 63) 64.05 0.000101 -0.34 63.71 |
|
359. D(H 65,C 19,C 18,C 17) -173.31 0.000106 -0.32 -173.63 |
|
360. D(H 64,C 19,C 18,H 63) -54.14 0.000111 -0.35 -54.49 |
|
361. D(H 64,C 19,C 18,H 62) -172.19 0.000120 -0.38 -172.57 |
|
362. D(H 64,C 19,C 18,C 17) 68.50 0.000115 -0.33 68.16 |
|
363. D(C 20,C 19,C 18,H 63) -173.22 0.000079 -0.26 -173.48 |
|
364. D(H 65,C 19,C 18,H 62) -54.00 0.000111 -0.37 -54.37 |
|
365. D(C 20,C 19,C 18,H 62) 68.73 0.000088 -0.29 68.44 |
|
366. D(C 20,C 19,C 18,C 17) -50.58 0.000083 -0.24 -50.82 |
|
367. D(C 40,C 20,C 19,H 65) 161.27 -0.000106 0.17 161.45 |
|
368. D(C 40,C 20,C 19,H 64) -81.23 -0.000096 0.17 -81.06 |
|
369. D(C 40,C 20,C 19,C 18) 38.40 -0.000055 0.10 38.50 |
|
370. D(C 21,C 20,C 19,H 65) -21.71 -0.000072 0.03 -21.68 |
|
371. D(C 21,C 20,C 19,H 64) 95.79 -0.000062 0.03 95.82 |
|
372. D(C 21,C 20,C 19,C 18) -144.58 -0.000021 -0.04 -144.62 |
|
373. D(C 22,C 21,C 20,C 19) -173.97 -0.000050 0.22 -173.76 |
|
374. D(H 66,C 21,C 20,C 40) -178.33 0.000006 -0.05 -178.38 |
|
375. D(H 66,C 21,C 20,C 19) 4.71 -0.000027 0.09 4.80 |
|
376. D(C 22,C 21,C 20,C 40) 2.99 -0.000017 0.07 3.06 |
|
377. D(C 42,C 22,C 21,H 66) -174.21 0.000073 -0.31 -174.52 |
|
378. D(C 42,C 22,C 21,C 20) 4.49 0.000094 -0.42 4.07 |
|
379. D(C 23,C 22,C 21,H 66) 5.09 0.000134 -0.56 4.53 |
|
380. D(C 23,C 22,C 21,C 20) -176.20 0.000155 -0.68 -176.88 |
|
381. D(H 67,C 23,C 22,C 42) -177.91 -0.000014 0.00 -177.91 |
|
382. D(H 67,C 23,C 22,C 21) 2.79 -0.000075 0.26 3.05 |
|
383. D(C 24,C 23,C 22,C 42) 2.45 -0.000028 0.12 2.56 |
|
384. D(C 24,C 23,C 22,C 21) -176.85 -0.000089 0.37 -176.47 |
|
385. D(C 29,C 24,C 23,H 67) -176.39 0.000128 -0.45 -176.85 |
|
386. D(C 29,C 24,C 23,C 22) 3.25 0.000142 -0.57 2.68 |
|
387. D(C 25,C 24,C 23,H 67) 1.97 0.000164 -0.64 1.33 |
|
388. D(C 25,C 24,C 23,C 22) -178.39 0.000178 -0.75 -179.14 |
|
389. D(H 68,C 25,C 24,C 29) -179.74 -0.000031 0.11 -179.63 |
|
390. D(H 68,C 25,C 24,C 23) 1.89 -0.000068 0.30 2.18 |
|
391. D(C 26,C 25,C 24,C 29) 0.87 -0.000009 0.08 0.95 |
|
392. D(C 26,C 25,C 24,C 23) -177.51 -0.000047 0.27 -177.24 |
|
393. D(H 69,C 26,C 25,H 68) 1.02 0.000070 -0.24 0.78 |
|
394. D(H 69,C 26,C 25,C 24) -179.60 0.000049 -0.21 -179.81 |
|
395. D(C 27,C 26,C 25,H 68) -177.87 0.000088 -0.33 -178.19 |
|
396. D(C 27,C 26,C 25,C 24) 1.52 0.000067 -0.30 1.22 |
|
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000020 0.05 179.29 |
|
398. D(C 28,C 27,C 26,C 25) -1.86 -0.000039 0.13 -1.72 |
|
399. D(C 0,C 27,C 26,H 69) -3.80 -0.000217 0.79 -3.02 |
|
400. D(C 0,C 27,C 26,C 25) 175.10 -0.000235 0.87 175.97 |
|
401. D(C 28,C 27,C 0,H 43) 167.71 -0.000145 0.54 168.25 |
|
402. D(C 28,C 27,C 0,C 1) -11.93 0.000021 -0.07 -12.00 |
|
403. D(C 26,C 27,C 0,H 43) -9.25 0.000052 -0.20 -9.45 |
|
404. D(C 26,C 27,C 0,C 1) 171.11 0.000218 -0.81 170.31 |
|
405. D(C 33,C 28,C 27,C 26) 172.06 -0.000033 0.15 172.21 |
|
406. D(C 33,C 28,C 27,C 0) -4.96 0.000160 -0.57 -5.53 |
|
407. D(C 29,C 28,C 27,C 26) -0.23 -0.000048 0.25 0.01 |
|
408. D(C 29,C 28,C 27,C 0) -177.25 0.000144 -0.48 -177.73 |
|
409. D(C 30,C 29,C 28,C 33) 11.39 0.000140 -0.65 10.74 |
|
410. D(C 30,C 29,C 28,C 27) -176.32 0.000159 -0.76 -177.07 |
|
411. D(C 24,C 29,C 28,C 33) -169.70 0.000094 -0.35 -170.05 |
|
412. D(C 24,C 29,C 28,C 27) 2.59 0.000113 -0.46 2.13 |
|
413. D(C 30,C 29,C 24,C 25) 176.03 -0.000132 0.59 176.62 |
|
414. D(C 30,C 29,C 24,C 23) -5.54 -0.000093 0.42 -5.13 |
|
415. D(C 28,C 29,C 24,C 25) -2.89 -0.000084 0.29 -2.60 |
|
416. D(C 28,C 29,C 24,C 23) 175.54 -0.000045 0.11 175.66 |
|
417. D(C 42,C 30,C 29,C 28) -179.00 -0.000105 0.49 -178.52 |
|
418. D(C 42,C 30,C 29,C 24) 2.10 -0.000062 0.19 2.28 |
|
419. D(C 31,C 30,C 29,C 28) 5.80 0.000047 -0.11 5.69 |
|
420. D(C 31,C 30,C 29,C 24) -173.10 0.000090 -0.41 -173.51 |
|
421. D(C 34,C 31,C 30,C 42) -4.28 -0.000044 0.28 -4.00 |
|
422. D(C 34,C 31,C 30,C 29) 170.91 -0.000186 0.87 171.78 |
|
423. D(C 32,C 31,C 30,C 42) 177.55 0.000019 -0.03 177.53 |
|
424. D(C 32,C 31,C 30,C 29) -7.26 -0.000123 0.57 -6.69 |
|
425. D(C 33,C 32,C 31,C 34) 173.31 0.000101 -0.55 172.75 |
|
426. D(C 33,C 32,C 31,C 30) -8.54 0.000045 -0.25 -8.78 |
|
427. D(C 5,C 32,C 31,C 34) -3.32 -0.000077 0.48 -2.84 |
|
428. D(C 5,C 32,C 31,C 30) 174.83 -0.000133 0.79 175.62 |
|
429. D(C 33,C 32,C 5,C 6) -174.01 0.000310 -0.97 -174.98 |
|
430. D(C 33,C 32,C 5,C 4) 5.95 -0.000221 0.88 6.83 |
|
431. D(C 31,C 32,C 5,C 6) 2.59 0.000481 -2.01 0.57 |
|
432. D(C 31,C 32,C 5,C 4) -177.46 -0.000050 -0.16 -177.62 |
|
433. D(H 70,C 33,C 32,C 5) 85.83 0.000379 -1.43 84.40 |
|
434. D(C 28,C 33,C 32,C 31) 24.24 0.000139 -0.48 23.76 |
|
435. D(C 28,C 33,C 32,C 5) -159.11 0.000338 -1.48 -160.59 |
|
436. D(C 2,C 33,C 32,C 5) -30.81 0.000222 -0.96 -31.77 |
|
437. D(H 70,C 33,C 28,C 29) 90.19 -0.000295 0.85 91.04 |
|
438. D(H 70,C 33,C 28,C 27) -82.23 -0.000285 0.94 -81.28 |
|
439. D(C 32,C 33,C 28,C 29) -25.76 -0.000310 0.96 -24.80 |
|
440. D(C 32,C 33,C 28,C 27) 161.82 -0.000301 1.05 162.87 |
|
441. D(C 2,C 33,C 28,C 29) -153.49 -0.000190 0.46 -153.03 |
|
442. D(C 2,C 33,C 28,C 27) 34.09 -0.000180 0.55 34.64 |
|
443. D(H 70,C 33,C 2,H 45) -172.87 -0.000171 0.39 -172.48 |
|
444. D(H 70,C 33,C 2,C 3) -55.64 -0.000092 0.53 -55.12 |
|
445. D(H 70,C 33,C 2,C 1) 68.96 -0.000064 0.06 69.02 |
|
446. D(C 32,C 33,C 2,H 45) -57.04 -0.000121 0.11 -56.93 |
|
447. D(C 32,C 33,C 2,C 3) 60.19 -0.000042 0.24 60.44 |
|
448. D(C 2,C 33,C 32,C 31) 152.53 0.000023 0.04 152.57 |
|
449. D(C 32,C 33,C 2,C 1) -175.21 -0.000014 -0.22 -175.43 |
|
450. D(C 28,C 33,C 2,H 45) 72.54 -0.000106 0.54 73.08 |
|
451. D(C 28,C 33,C 2,C 3) -170.23 -0.000027 0.67 -169.56 |
|
452. D(H 70,C 33,C 32,C 31) -90.83 0.000180 -0.43 -91.25 |
|
453. D(C 28,C 33,C 2,C 1) -45.63 0.000001 0.21 -45.42 |
|
454. D(C 36,C 34,C 31,C 32) -175.73 -0.000089 0.28 -175.45 |
|
455. D(C 36,C 34,C 31,C 30) 6.08 -0.000038 -0.02 6.06 |
|
456. D(C 35,C 34,C 31,C 32) 3.34 -0.000090 0.21 3.55 |
|
457. D(C 35,C 34,C 31,C 30) -174.85 -0.000040 -0.09 -174.94 |
|
458. D(C 10,C 35,C 34,C 31) 177.68 -0.000177 0.54 178.22 |
|
459. D(C 6,C 35,C 34,C 36) 176.42 -0.000189 0.59 177.01 |
|
460. D(C 6,C 35,C 34,C 31) -2.66 -0.000185 0.66 -2.00 |
|
461. D(C 34,C 35,C 10,C 11) 8.56 0.000218 -0.68 7.88 |
|
462. D(C 34,C 35,C 10,C 9) -170.54 0.000202 -0.77 -171.31 |
|
463. D(C 6,C 35,C 10,C 11) -171.10 0.000224 -0.79 -171.89 |
|
464. D(C 6,C 35,C 10,C 9) 9.80 0.000208 -0.89 8.92 |
|
465. D(C 34,C 35,C 6,C 7) -177.76 0.000214 -0.74 -178.50 |
|
466. D(C 34,C 35,C 6,C 5) 1.96 0.000593 -2.24 -0.28 |
|
467. D(C 10,C 35,C 6,C 7) 1.90 0.000205 -0.62 1.28 |
|
468. D(C 10,C 35,C 34,C 36) -3.24 -0.000181 0.47 -2.78 |
|
469. D(C 10,C 35,C 6,C 5) -178.38 0.000584 -2.12 -180.50 |
|
470. D(C 41,C 36,C 34,C 35) 177.74 0.000111 -0.19 177.55 |
|
471. D(C 41,C 36,C 34,C 31) -3.19 0.000105 -0.26 -3.45 |
|
472. D(C 37,C 36,C 34,C 35) -3.50 0.000088 -0.20 -3.70 |
|
473. D(C 37,C 36,C 34,C 31) 175.57 0.000083 -0.27 175.29 |
|
474. D(C 38,C 37,C 36,C 34) -179.38 0.000013 -0.00 -179.38 |
|
475. D(C 11,C 37,C 36,C 41) -176.13 -0.000023 0.10 -176.03 |
|
476. D(C 11,C 37,C 36,C 34) 5.12 0.000004 0.11 5.24 |
|
477. D(C 38,C 37,C 11,C 12) 1.66 -0.000022 0.11 1.76 |
|
478. D(C 38,C 37,C 11,C 10) -175.28 0.000024 -0.20 -175.48 |
|
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000026 -0.01 177.07 |
|
480. D(C 38,C 37,C 36,C 41) -0.63 -0.000014 -0.02 -0.65 |
|
481. D(C 36,C 37,C 11,C 10) 0.15 0.000021 -0.32 -0.17 |
|
482. D(C 39,C 38,C 37,C 36) -2.43 0.000097 -0.28 -2.71 |
|
483. D(C 39,C 38,C 37,C 11) 172.99 0.000090 -0.40 172.59 |
|
484. D(C 14,C 38,C 37,C 36) 178.82 0.000094 -0.27 178.55 |
|
485. D(C 14,C 38,C 37,C 11) -5.76 0.000086 -0.39 -6.15 |
|
486. D(C 39,C 38,C 14,C 15) -1.37 0.000131 -0.47 -1.84 |
|
487. D(C 39,C 38,C 14,C 13) 177.27 0.000218 -0.90 176.37 |
|
488. D(C 37,C 38,C 14,C 15) 177.39 0.000134 -0.48 176.91 |
|
489. D(C 37,C 38,C 14,C 13) -3.97 0.000221 -0.91 -4.88 |
|
490. D(C 40,C 39,C 38,C 14) -176.06 -0.000101 0.36 -175.70 |
|
491. D(C 17,C 39,C 38,C 37) -173.41 -0.000101 0.35 -173.06 |
|
492. D(C 17,C 39,C 38,C 14) 5.37 -0.000100 0.34 5.71 |
|
493. D(C 40,C 39,C 17,C 18) -7.27 0.000017 -0.01 -7.28 |
|
494. D(C 40,C 39,C 17,C 16) 176.12 -0.000005 0.03 176.15 |
|
495. D(C 38,C 39,C 17,C 18) 171.29 0.000017 0.00 171.30 |
|
496. D(C 40,C 39,C 38,C 37) 5.16 -0.000103 0.36 5.53 |
|
497. D(C 38,C 39,C 17,C 16) -5.31 -0.000005 0.04 -5.27 |
|
498. D(C 41,C 40,C 20,C 21) -7.63 -0.000050 0.24 -7.39 |
|
499. D(C 41,C 40,C 20,C 19) 169.43 -0.000019 0.10 169.53 |
|
500. D(C 39,C 40,C 20,C 21) 173.96 -0.000057 0.26 174.22 |
|
501. D(C 39,C 40,C 20,C 19) -8.98 -0.000026 0.12 -8.87 |
|
502. D(C 41,C 40,C 39,C 38) -4.86 0.000032 -0.16 -5.02 |
|
503. D(C 41,C 40,C 39,C 17) 173.70 0.000030 -0.14 173.56 |
|
504. D(C 20,C 40,C 39,C 38) 173.54 0.000039 -0.18 173.37 |
|
505. D(C 20,C 40,C 39,C 17) -7.89 0.000037 -0.16 -8.05 |
|
506. D(C 42,C 41,C 40,C 39) -176.96 0.000040 -0.20 -177.16 |
|
507. D(C 42,C 41,C 40,C 20) 4.62 0.000031 -0.18 4.44 |
|
508. D(C 36,C 41,C 40,C 39) 1.80 0.000050 -0.14 1.67 |
|
509. D(C 36,C 41,C 40,C 20) -176.62 0.000041 -0.12 -176.73 |
|
510. D(C 42,C 41,C 36,C 37) 179.71 -0.000054 0.29 180.00 |
|
511. D(C 42,C 41,C 36,C 34) -1.54 -0.000079 0.28 -1.26 |
|
512. D(C 40,C 41,C 36,C 37) 0.94 -0.000061 0.22 1.16 |
|
513. D(C 40,C 41,C 36,C 34) 179.70 -0.000086 0.21 179.91 |
|
514. D(C 30,C 42,C 41,C 36) 3.33 -0.000003 -0.02 3.31 |
|
515. D(C 22,C 42,C 41,C 40) 2.85 0.000049 -0.17 2.68 |
|
516. D(C 22,C 42,C 41,C 36) -175.92 0.000043 -0.24 -176.15 |
|
517. D(C 41,C 42,C 30,C 31) -0.40 0.000071 -0.27 -0.67 |
|
518. D(C 41,C 42,C 30,C 29) -175.63 0.000215 -0.86 -176.48 |
|
519. D(C 22,C 42,C 30,C 31) 178.84 0.000026 -0.04 178.79 |
|
520. D(C 22,C 42,C 30,C 29) 3.62 0.000170 -0.64 2.98 |
|
521. D(C 41,C 42,C 22,C 23) 173.32 -0.000169 0.71 174.03 |
|
522. D(C 41,C 42,C 22,C 21) -7.36 -0.000109 0.47 -6.90 |
|
523. D(C 30,C 42,C 22,C 23) -5.93 -0.000124 0.50 -5.44 |
|
524. D(C 30,C 42,C 41,C 40) -177.90 0.000003 0.05 -177.85 |
|
525. D(C 30,C 42,C 22,C 21) 173.39 -0.000064 0.25 173.63 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 57 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.927212 -2.476511 4.531727 |
|
C 5.817665 -2.075882 3.266553 |
|
C 6.947077 -1.374070 2.571467 |
|
C 6.967834 -1.590020 1.064495 |
|
C 8.026917 -0.693535 0.429238 |
|
C 9.327053 -0.601608 1.197003 |
|
C 10.420011 0.017067 0.606342 |
|
C 10.366308 0.547192 -0.799102 |
|
C 11.191730 1.821957 -0.886252 |
|
C 12.645424 1.483460 -0.598164 |
|
C 12.788927 0.758350 0.712874 |
|
C 14.010654 0.714334 1.341667 |
|
C 15.201235 1.311504 0.640166 |
|
C 16.571122 1.033767 1.261663 |
|
C 16.556928 0.668051 2.715521 |
|
C 17.729472 0.752767 3.431827 |
|
C 17.766590 0.440065 4.788254 |
|
C 16.641621 -0.020685 5.428016 |
|
C 16.637282 -0.268966 6.907952 |
|
C 15.737717 -1.445231 7.263714 |
|
C 14.379667 -1.291043 6.645452 |
|
C 13.257053 -1.710054 7.284818 |
|
C 11.984291 -1.687295 6.654220 |
|
C 10.828457 -2.054622 7.325985 |
|
C 9.593253 -2.098114 6.675926 |
|
C 8.397453 -2.452447 7.344131 |
|
C 7.217709 -2.539274 6.668241 |
|
C 7.160567 -2.303010 5.277930 |
|
C 8.313295 -1.944388 4.603428 |
|
C 9.536007 -1.813104 5.282337 |
|
C 10.698422 -1.386030 4.596315 |
|
C 10.617607 -0.963392 3.222291 |
|
C 9.430826 -1.096106 2.502620 |
|
C 8.290089 -1.865764 3.106879 |
|
C 11.751944 -0.377225 2.611225 |
|
C 11.645610 0.136818 1.298322 |
|
C 12.992962 -0.322153 3.296222 |
|
C 14.135231 0.171079 2.645460 |
|
C 15.386111 0.209273 3.344130 |
|
C 15.448441 -0.194855 4.697399 |
|
C 14.293135 -0.750266 5.328019 |
|
C 13.077861 -0.795524 4.639267 |
|
C 11.911939 -1.292216 5.284829 |
|
H 5.097591 -2.941172 5.045840 |
|
H 4.896348 -2.194392 2.714396 |
|
H 6.856344 -0.295607 2.774899 |
|
H 5.993672 -1.374368 0.619904 |
|
H 7.199388 -2.639557 0.864111 |
|
H 7.622303 0.323550 0.360395 |
|
H 8.217038 -1.039703 -0.588450 |
|
H 9.347357 0.734200 -1.130150 |
|
H 10.804638 -0.201580 -1.469258 |
|
H 11.092725 2.279590 -1.872441 |
|
H 10.834220 2.536474 -0.140966 |
|
H 13.050420 0.869463 -1.410549 |
|
H 13.229809 2.406147 -0.568199 |
|
H 15.052180 2.395291 0.577156 |
|
H 15.205476 0.938976 -0.387998 |
|
H 17.065565 0.222300 0.716477 |
|
H 17.202258 1.918134 1.139081 |
|
H 18.630273 1.092587 2.939933 |
|
H 18.687436 0.565951 5.340065 |
|
H 16.262607 0.632897 7.406344 |
|
H 17.654302 -0.444808 7.264406 |
|
H 16.185368 -2.367794 6.876077 |
|
H 15.651617 -1.548225 8.347234 |
|
H 13.317657 -2.095901 8.293396 |
|
H 10.883566 -2.320462 8.372641 |
|
H 8.441597 -2.662536 8.403319 |
|
H 6.307787 -2.807682 7.186687 |
|
H 8.412439 -2.913578 2.768641 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.200807 -4.679927 8.563724 |
|
1 C 6.0000 0 12.011 10.993794 -3.922849 6.172891 |
|
2 C 6.0000 0 12.011 13.128073 -2.596616 4.859369 |
|
3 C 6.0000 0 12.011 13.167297 -3.004702 2.011604 |
|
4 C 6.0000 0 12.011 15.168675 -1.310592 0.811143 |
|
5 C 6.0000 0 12.011 17.625575 -1.136875 2.262009 |
|
6 C 6.0000 0 12.011 19.690967 0.032253 1.145821 |
|
7 C 6.0000 0 12.011 19.589484 1.034042 -1.510084 |
|
8 C 6.0000 0 12.011 21.149305 3.442999 -1.674774 |
|
9 C 6.0000 0 12.011 23.896388 2.803334 -1.130367 |
|
10 C 6.0000 0 12.011 24.167569 1.433074 1.347137 |
|
11 C 6.0000 0 12.011 26.476299 1.349896 2.535383 |
|
12 C 6.0000 0 12.011 28.726172 2.478383 1.209739 |
|
13 C 6.0000 0 12.011 31.314883 1.953537 2.384198 |
|
14 C 6.0000 0 12.011 31.288059 1.262433 5.131591 |
|
15 C 6.0000 0 12.011 33.503847 1.422524 6.485213 |
|
16 C 6.0000 0 12.011 33.573990 0.831603 9.048489 |
|
17 C 6.0000 0 12.011 31.448106 -0.039089 10.257464 |
|
18 C 6.0000 0 12.011 31.439907 -0.508273 13.054138 |
|
19 C 6.0000 0 12.011 29.739974 -2.731092 13.726430 |
|
20 C 6.0000 0 12.011 27.173633 -2.439717 12.558084 |
|
21 C 6.0000 0 12.011 25.052199 -3.231533 13.766311 |
|
22 C 6.0000 0 12.011 22.647027 -3.188525 12.574654 |
|
23 C 6.0000 0 12.011 20.462818 -3.882673 13.844105 |
|
24 C 6.0000 0 12.011 18.128622 -3.964860 12.615671 |
|
25 C 6.0000 0 12.011 15.868887 -4.634452 13.878395 |
|
26 C 6.0000 0 12.011 13.639494 -4.798533 12.601149 |
|
27 C 6.0000 0 12.011 13.531510 -4.352058 9.973843 |
|
28 C 6.0000 0 12.011 15.709851 -3.674360 8.699218 |
|
29 C 6.0000 0 12.011 18.020442 -3.426269 9.982171 |
|
30 C 6.0000 0 12.011 20.217088 -2.619217 8.685777 |
|
31 C 6.0000 0 12.011 20.064370 -1.820548 6.089248 |
|
32 C 6.0000 0 12.011 17.821678 -2.071341 4.729266 |
|
33 C 6.0000 0 12.011 15.665999 -3.525784 5.871151 |
|
34 C 6.0000 0 12.011 22.207955 -0.712851 4.934500 |
|
35 C 6.0000 0 12.011 22.007014 0.258549 2.453473 |
|
36 C 6.0000 0 12.011 24.553140 -0.608782 6.228957 |
|
37 C 6.0000 0 12.011 26.711715 0.323293 4.999194 |
|
38 C 6.0000 0 12.011 29.075536 0.395468 6.319490 |
|
39 C 6.0000 0 12.011 29.193322 -0.368222 8.876798 |
|
40 C 6.0000 0 12.011 27.010110 -1.417797 10.068497 |
|
41 C 6.0000 0 12.011 24.713576 -1.503322 8.766943 |
|
42 C 6.0000 0 12.011 22.510303 -2.441934 9.986879 |
|
43 H 1.0000 0 1.008 9.633051 -5.558009 9.535256 |
|
44 H 1.0000 0 1.008 9.252757 -4.146800 5.129465 |
|
45 H 1.0000 0 1.008 12.956612 -0.558617 5.243799 |
|
46 H 1.0000 0 1.008 11.326399 -2.597178 1.171449 |
|
47 H 1.0000 0 1.008 13.604871 -4.988039 1.632932 |
|
48 H 1.0000 0 1.008 14.404064 0.611420 0.681049 |
|
49 H 1.0000 0 1.008 15.527951 -1.964755 -1.112010 |
|
50 H 1.0000 0 1.008 17.663945 1.387437 -2.135675 |
|
51 H 1.0000 0 1.008 20.417806 -0.380931 -2.776496 |
|
52 H 1.0000 0 1.008 20.962213 4.307801 -3.538400 |
|
53 H 1.0000 0 1.008 20.473710 4.793242 -0.266388 |
|
54 H 1.0000 0 1.008 24.661719 1.643047 -2.665551 |
|
55 H 1.0000 0 1.008 25.000717 4.546958 -1.073741 |
|
56 H 1.0000 0 1.008 28.444497 4.526443 1.090666 |
|
57 H 1.0000 0 1.008 28.734185 1.774408 -0.733209 |
|
58 H 1.0000 0 1.008 32.249243 0.420086 1.353945 |
|
59 H 1.0000 0 1.008 32.507556 3.624748 2.152551 |
|
60 H 1.0000 0 1.008 35.206114 2.064691 5.555668 |
|
61 H 1.0000 0 1.008 35.314136 1.069492 10.091260 |
|
62 H 1.0000 0 1.008 30.731873 1.196002 13.995963 |
|
63 H 1.0000 0 1.008 33.361795 -0.840566 13.727737 |
|
64 H 1.0000 0 1.008 30.585913 -4.474482 12.993903 |
|
65 H 1.0000 0 1.008 29.577269 -2.925720 15.773986 |
|
66 H 1.0000 0 1.008 25.166725 -3.960680 15.672248 |
|
67 H 1.0000 0 1.008 20.566960 -4.385038 15.821998 |
|
68 H 1.0000 0 1.008 15.952307 -5.031464 15.879972 |
|
69 H 1.0000 0 1.008 11.919990 -5.305750 13.580871 |
|
70 H 1.0000 0 1.008 15.897206 -5.505865 5.231973 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
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|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
|
|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
|
Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:41:58.311 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.73296960474451 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
|
1 -108.5105121 -0.108511E+03 0.914E-02 1.50 0.0 T |
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2 -108.5105131 -0.102377E-05 0.537E-02 1.50 1.0 T |
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3 -108.5105085 0.459641E-05 0.749E-03 1.50 1.6 T |
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4 -108.5105137 -0.513880E-05 0.167E-03 1.50 7.1 T |
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5 -108.5105138 -0.134048E-06 0.800E-04 1.50 14.8 T |
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6 -108.5105138 -0.851210E-08 0.382E-04 1.50 31.1 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6499397 -17.6858 |
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... ... ... ... |
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94 2.0000 -0.3838273 -10.4445 |
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95 2.0000 -0.3825838 -10.4106 |
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96 2.0000 -0.3821153 -10.3979 |
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97 2.0000 -0.3728975 -10.1471 |
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98 2.0000 -0.3669115 -9.9842 |
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99 2.0000 -0.3625905 -9.8666 |
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100 2.0000 -0.3344408 -9.1006 (HOMO) |
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101 -0.2791855 -7.5970 (LUMO) |
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102 -0.2452744 -6.6743 |
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103 -0.2392178 -6.5094 |
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104 -0.2280603 -6.2058 |
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105 -0.2188701 -5.9558 |
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... ... ... |
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200 0.7613718 20.7180 |
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------------------------------------------------------------- |
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HL-Gap 0.0552553 Eh 1.5036 eV |
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Fermi-level -0.3068132 Eh -8.3488 eV |
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|
|
SCC (total) 0 d, 0 h, 0 min, 0.136 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.441%) |
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Dispersion ... 0 min, 0.002 sec ( 1.160%) |
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classical contributions ... 0 min, 0.000 sec ( 0.256%) |
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integral evaluation ... 0 min, 0.020 sec ( 14.832%) |
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iterations ... 0 min, 0.040 sec ( 29.062%) |
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molecular gradient ... 0 min, 0.073 sec ( 53.635%) |
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printout ... 0 min, 0.001 sec ( 0.604%) |
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|
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.579460824072 Eh :: |
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:: gradient norm 0.005778945500 Eh/a0 :: |
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:: HOMO-LUMO gap 1.503573087788 eV :: |
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::.................................................:: |
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:: SCC energy -108.510513828682 Eh :: |
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:: -> isotropic ES 0.005603253705 Eh :: |
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:: -> anisotropic ES 0.012072326179 Eh :: |
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:: -> anisotropic XC 0.046711375301 Eh :: |
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:: -> dispersion -0.113048217196 Eh :: |
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:: repulsion energy 1.931350023311 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
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| TOTAL ENERGY -106.579460824072 Eh | |
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| GRADIENT NORM 0.005778945500 Eh/α | |
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| HOMO-LUMO GAP 1.503573087788 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:41:58.477 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.166 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.165 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.137 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.136 sec |
|
* ratio c/w: 0.994 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.579460824070 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.579460824 Eh |
|
Current gradient norm .... 0.005778945 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.833458234 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.002415946 0.005270261 0.006617467 0.014102276 0.015303363 |
|
Length of the computed step .... 0.662999577 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.002416 |
|
iter: 1 x= -0.004569 g= 162.390004 f(x)= 0.349568 |
|
iter: 2 x= -0.006845 g= 59.389602 f(x)= 0.135211 |
|
iter: 3 x= -0.008451 g= 26.973660 f(x)= 0.043305 |
|
iter: 4 x= -0.008957 g= 17.148459 f(x)= 0.008679 |
|
iter: 5 x= -0.008993 g= 15.063604 f(x)= 0.000543 |
|
iter: 6 x= -0.008993 g= 14.928374 f(x)= 0.000002 |
|
iter: 7 x= -0.008993 g= 14.927763 f(x)= 0.000000 |
|
iter: 8 x= -0.008993 g= 14.927763 f(x)= 0.000000 |
|
The output lambda is .... -0.008993 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0387608130 RMS(Int)= 0.3872849067 |
|
Iter 1: RMS(Cart)= 0.0006836685 RMS(Int)= 0.0003023851 |
|
Iter 2: RMS(Cart)= 0.0000290586 RMS(Int)= 0.0000149098 |
|
Iter 3: RMS(Cart)= 0.0000013687 RMS(Int)= 0.0000007318 |
|
Iter 4: RMS(Cart)= 0.0000000662 RMS(Int)= 0.0000000397 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0012070802 0.0000050000 NO |
|
RMS gradient 0.0001777009 0.0001000000 NO |
|
MAX gradient 0.0007612452 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0583475932 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0008 Max(Angles) 0.43 |
|
Max(Dihed) 3.34 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000002 -0.0001 1.3315 |
|
2. B(C 2,C 1) 1.5004 0.000097 0.0000 1.5004 |
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3. B(C 3,C 2) 1.5225 -0.000052 0.0005 1.5230 |
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4. B(C 4,C 3) 1.5261 -0.000061 0.0003 1.5263 |
|
5. B(C 5,C 4) 1.5127 0.000157 -0.0003 1.5124 |
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6. B(C 6,C 5) 1.3879 -0.000358 0.0002 1.3880 |
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7. B(C 7,C 6) 1.5031 0.000290 -0.0001 1.5030 |
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8. B(C 8,C 7) 1.5212 0.000174 -0.0004 1.5207 |
|
9. B(C 9,C 8) 1.5201 -0.000106 -0.0002 1.5199 |
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10. B(C 10,C 9) 1.5051 -0.000171 -0.0004 1.5046 |
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11. B(C 11,C 10) 1.3747 -0.000306 0.0003 1.3751 |
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12. B(C 12,C 11) 1.5054 0.000023 0.0002 1.5056 |
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13. B(C 13,C 12) 1.5297 0.000159 -0.0007 1.5290 |
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14. B(C 14,C 13) 1.4992 0.000001 -0.0002 1.4990 |
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15. B(C 15,C 14) 1.3766 0.000031 -0.0001 1.3765 |
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16. B(C 16,C 15) 1.3925 0.000074 0.0002 1.3927 |
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17. B(C 17,C 16) 1.3737 0.000060 0.0000 1.3738 |
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18. B(C 18,C 17) 1.5006 -0.000020 0.0001 1.5007 |
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19. B(C 19,C 18) 1.5230 0.000001 0.0001 1.5230 |
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20. B(C 20,C 19) 1.5001 0.000035 0.0000 1.5001 |
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21. B(C 21,C 20) 1.3582 -0.000005 0.0001 1.3583 |
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22. B(C 22,C 21) 1.4206 0.000058 -0.0001 1.4205 |
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23. B(C 23,C 22) 1.3864 -0.000093 0.0001 1.3865 |
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24. B(C 24,C 23) 1.3965 -0.000020 -0.0001 1.3964 |
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25. B(C 25,C 24) 1.4149 0.000043 -0.0001 1.4148 |
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26. B(C 26,C 25) 1.3624 -0.000029 -0.0001 1.3623 |
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27. B(C 27,C 26) 1.4114 -0.000024 -0.0001 1.4113 |
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28. B(C 27,C 0) 1.4519 0.000052 -0.0002 1.4517 |
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29. B(C 28,C 27) 1.3829 -0.000065 0.0001 1.3829 |
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30. B(C 29,C 28) 1.4047 0.000179 -0.0001 1.4046 |
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31. B(C 29,C 24) 1.4236 -0.000057 0.0003 1.4239 |
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32. B(C 30,C 29) 1.4157 0.000011 -0.0001 1.4156 |
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33. B(C 31,C 30) 1.4398 0.000171 -0.0000 1.4398 |
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34. B(C 32,C 31) 1.3943 -0.000047 -0.0000 1.3942 |
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35. B(C 32,C 5) 1.4000 0.000242 -0.0000 1.4000 |
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36. B(C 33,C 32) 1.5029 0.000087 -0.0008 1.5021 |
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37. B(C 33,C 28) 1.4988 -0.000141 0.0001 1.4989 |
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38. B(C 33,C 2) 1.5271 -0.000034 0.0003 1.5274 |
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39. B(C 34,C 31) 1.4155 0.000033 -0.0004 1.4151 |
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40. B(C 35,C 34) 1.4140 -0.000105 0.0006 1.4145 |
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41. B(C 35,C 10) 1.4270 0.000154 -0.0006 1.4263 |
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42. B(C 35,C 6) 1.4125 0.000156 0.0004 1.4130 |
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43. B(C 36,C 34) 1.4186 0.000154 -0.0002 1.4184 |
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44. B(C 37,C 36) 1.4041 -0.000040 -0.0001 1.4040 |
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45. B(C 37,C 11) 1.4179 0.000122 -0.0004 1.4175 |
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46. B(C 38,C 37) 1.4333 -0.000126 0.0002 1.4335 |
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47. B(C 38,C 14) 1.4059 -0.000077 0.0000 1.4059 |
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48. B(C 39,C 38) 1.4137 -0.000102 -0.0003 1.4134 |
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49. B(C 39,C 17) 1.4099 -0.000013 -0.0001 1.4098 |
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50. B(C 40,C 39) 1.4286 -0.000090 0.0001 1.4287 |
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51. B(C 40,C 20) 1.4267 -0.000017 -0.0001 1.4266 |
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52. B(C 41,C 40) 1.3976 0.000076 -0.0002 1.3975 |
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53. B(C 41,C 36) 1.4266 -0.000099 0.0002 1.4267 |
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54. B(C 42,C 41) 1.4223 -0.000131 0.0000 1.4223 |
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55. B(C 42,C 30) 1.3984 -0.000025 0.0001 1.3985 |
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56. B(C 42,C 22) 1.4271 0.000076 -0.0001 1.4270 |
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57. B(H 43,C 0) 1.0810 -0.000009 0.0000 1.0810 |
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58. B(H 44,C 1) 1.0806 -0.000010 0.0001 1.0807 |
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59. B(H 45,C 2) 1.1012 -0.000049 -0.0001 1.1011 |
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60. B(H 46,C 3) 1.0923 -0.000013 0.0002 1.0925 |
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61. B(H 47,C 3) 1.0933 0.000038 -0.0002 1.0931 |
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62. B(H 48,C 4) 1.0968 0.000045 0.0000 1.0968 |
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63. B(H 49,C 4) 1.0916 -0.000159 0.0004 1.0920 |
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64. B(H 50,C 7) 1.0876 -0.000159 0.0007 1.0883 |
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65. B(H 51,C 7) 1.0963 0.000018 -0.0001 1.0962 |
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66. B(H 52,C 8) 1.0917 -0.000014 0.0002 1.0919 |
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67. B(H 53,C 8) 1.0926 -0.000012 -0.0000 1.0926 |
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68. B(H 54,C 9) 1.0959 -0.000028 0.0000 1.0959 |
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69. B(H 55,C 9) 1.0926 0.000056 -0.0002 1.0924 |
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70. B(H 56,C 12) 1.0958 -0.000047 0.0003 1.0961 |
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71. B(H 57,C 12) 1.0936 0.000056 -0.0003 1.0933 |
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72. B(H 58,C 13) 1.0955 -0.000035 0.0002 1.0957 |
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73. B(H 59,C 13) 1.0934 0.000024 -0.0001 1.0932 |
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74. B(H 60,C 15) 1.0811 0.000000 -0.0000 1.0811 |
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75. B(H 61,C 16) 1.0809 -0.000001 -0.0000 1.0809 |
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76. B(H 62,C 18) 1.0964 0.000011 -0.0000 1.0964 |
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77. B(H 63,C 18) 1.0919 0.000012 -0.0000 1.0919 |
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78. B(H 64,C 19) 1.0963 -0.000016 0.0001 1.0963 |
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79. B(H 65,C 19) 1.0918 0.000016 -0.0000 1.0918 |
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80. B(H 66,C 21) 1.0816 -0.000001 -0.0000 1.0816 |
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81. B(H 67,C 23) 1.0813 0.000011 -0.0000 1.0813 |
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82. B(H 68,C 25) 1.0807 -0.000009 0.0000 1.0808 |
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83. B(H 69,C 26) 1.0811 0.000012 -0.0000 1.0811 |
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84. B(H 70,C 33) 1.1078 0.000051 0.0002 1.1080 |
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85. A(C 1,C 0,C 27) 121.48 0.000017 0.02 121.50 |
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86. A(C 27,C 0,H 43) 117.31 -0.000012 0.02 117.34 |
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87. A(C 1,C 0,H 43) 121.20 -0.000005 -0.04 121.16 |
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88. A(C 0,C 1,C 2) 121.26 -0.000039 0.15 121.41 |
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89. A(C 0,C 1,H 44) 121.51 0.000024 -0.08 121.43 |
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90. A(C 2,C 1,H 44) 117.15 0.000019 -0.08 117.07 |
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91. A(C 33,C 2,H 45) 108.85 -0.000094 0.39 109.24 |
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92. A(C 3,C 2,C 33) 106.82 0.000116 -0.02 106.80 |
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93. A(C 1,C 2,H 45) 108.09 0.000022 0.04 108.13 |
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94. A(C 1,C 2,C 33) 110.42 -0.000011 -0.07 110.35 |
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95. A(C 1,C 2,C 3) 113.73 -0.000131 -0.19 113.54 |
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96. A(C 3,C 2,H 45) 108.84 0.000098 -0.13 108.71 |
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97. A(C 2,C 3,C 4) 109.76 0.000004 0.08 109.84 |
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98. A(C 4,C 3,H 46) 109.48 -0.000001 -0.21 109.28 |
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99. A(C 2,C 3,H 47) 108.69 -0.000108 0.10 108.79 |
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100. A(C 4,C 3,H 47) 109.92 -0.000014 0.21 110.12 |
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101. A(C 2,C 3,H 46) 111.27 0.000110 -0.16 111.10 |
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102. A(H 46,C 3,H 47) 107.69 0.000008 -0.01 107.68 |
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103. A(C 3,C 4,H 48) 108.35 -0.000035 -0.13 108.22 |
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104. A(C 3,C 4,H 49) 108.82 -0.000017 0.07 108.89 |
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105. A(C 5,C 4,H 48) 107.01 -0.000186 0.01 107.03 |
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106. A(C 3,C 4,C 5) 114.89 0.000011 0.23 115.12 |
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107. A(H 48,C 4,H 49) 107.45 -0.000015 -0.07 107.38 |
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108. A(C 5,C 4,H 49) 110.04 0.000234 -0.15 109.90 |
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109. A(C 4,C 5,C 6) 119.20 0.000159 -0.08 119.12 |
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110. A(C 4,C 5,C 32) 121.04 -0.000053 -0.07 120.97 |
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111. A(C 6,C 5,C 32) 119.73 -0.000102 0.08 119.81 |
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112. A(C 7,C 6,C 35) 117.33 -0.000188 0.37 117.71 |
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113. A(C 5,C 6,C 35) 120.84 -0.000024 -0.06 120.78 |
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114. A(C 5,C 6,C 7) 121.81 0.000213 -0.38 121.42 |
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115. A(C 6,C 7,H 51) 108.45 -0.000094 0.21 108.66 |
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116. A(C 8,C 7,H 50) 110.29 0.000113 -0.37 109.93 |
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117. A(C 6,C 7,H 50) 112.26 0.000227 -0.43 111.83 |
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118. A(C 6,C 7,C 8) 109.25 -0.000108 0.41 109.67 |
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119. A(H 50,C 7,H 51) 107.82 -0.000066 -0.03 107.78 |
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120. A(C 8,C 7,H 51) 108.69 -0.000084 0.23 108.91 |
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121. A(C 7,C 8,C 9) 108.75 -0.000101 0.34 109.09 |
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122. A(C 9,C 8,H 52) 110.56 -0.000011 -0.16 110.40 |
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123. A(C 7,C 8,H 52) 110.72 0.000056 -0.18 110.54 |
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124. A(C 9,C 8,H 53) 109.22 0.000014 0.07 109.29 |
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125. A(H 52,C 8,H 53) 108.20 0.000002 -0.04 108.17 |
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126. A(C 7,C 8,H 53) 109.35 0.000042 -0.02 109.33 |
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127. A(C 8,C 9,H 55) 109.19 0.000051 -0.08 109.10 |
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128. A(C 10,C 9,H 55) 109.39 -0.000196 0.06 109.45 |
|
129. A(C 8,C 9,C 10) 111.32 0.000135 0.03 111.35 |
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130. A(C 10,C 9,H 54) 109.91 0.000057 -0.04 109.87 |
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131. A(C 8,C 9,H 54) 109.74 -0.000018 -0.03 109.70 |
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132. A(H 54,C 9,H 55) 107.21 -0.000036 0.06 107.27 |
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133. A(C 11,C 10,C 35) 120.69 0.000085 -0.00 120.69 |
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134. A(C 9,C 10,C 35) 119.40 -0.000023 -0.01 119.38 |
|
135. A(C 9,C 10,C 11) 119.91 -0.000062 0.02 119.93 |
|
136. A(C 10,C 11,C 37) 120.72 0.000113 -0.02 120.71 |
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137. A(C 12,C 11,C 37) 120.73 -0.000070 -0.11 120.62 |
|
138. A(C 10,C 11,C 12) 118.49 -0.000039 0.09 118.58 |
|
139. A(H 56,C 12,H 57) 106.46 -0.000086 0.12 106.58 |
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140. A(C 13,C 12,H 57) 108.46 0.000150 -0.09 108.37 |
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141. A(C 11,C 12,C 13) 116.55 0.000051 -0.25 116.30 |
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142. A(C 11,C 12,H 57) 107.82 -0.000146 0.20 108.02 |
|
143. A(C 13,C 12,H 56) 108.95 -0.000022 0.07 109.02 |
|
144. A(C 11,C 12,H 56) 108.15 0.000038 -0.02 108.13 |
|
145. A(C 12,C 13,C 14) 115.46 0.000017 -0.25 115.20 |
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146. A(H 58,C 13,H 59) 106.43 -0.000060 0.08 106.50 |
|
147. A(C 12,C 13,H 59) 108.94 0.000112 0.02 108.95 |
|
148. A(C 14,C 13,H 59) 108.15 -0.000116 0.22 108.37 |
|
149. A(C 14,C 13,H 58) 107.83 0.000006 -0.01 107.82 |
|
150. A(C 12,C 13,H 58) 109.66 0.000031 -0.02 109.64 |
|
151. A(C 13,C 14,C 15) 118.78 -0.000164 0.23 119.01 |
|
152. A(C 15,C 14,C 38) 119.79 0.000020 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 121.41 0.000146 -0.24 121.17 |
|
154. A(C 14,C 15,C 16) 121.05 -0.000059 -0.02 121.03 |
|
155. A(C 16,C 15,H 60) 119.44 0.000044 0.00 119.44 |
|
156. A(C 14,C 15,H 60) 119.49 0.000014 0.02 119.51 |
|
157. A(C 15,C 16,H 61) 119.59 0.000009 0.00 119.60 |
|
158. A(C 17,C 16,H 61) 119.93 0.000011 -0.01 119.92 |
|
159. A(C 15,C 16,C 17) 120.47 -0.000019 0.00 120.48 |
|
160. A(C 18,C 17,C 39) 119.22 0.000039 -0.06 119.16 |
|
161. A(C 16,C 17,C 39) 119.55 0.000021 -0.00 119.54 |
|
162. A(C 16,C 17,C 18) 121.14 -0.000060 0.06 121.21 |
|
163. A(C 19,C 18,H 62) 109.10 0.000013 0.03 109.13 |
|
164. A(C 19,C 18,H 63) 110.46 -0.000003 0.01 110.47 |
|
165. A(H 62,C 18,H 63) 107.60 -0.000010 0.01 107.61 |
|
166. A(C 17,C 18,H 63) 110.24 0.000005 0.03 110.27 |
|
167. A(C 17,C 18,H 62) 108.25 -0.000046 0.01 108.26 |
|
168. A(C 17,C 18,C 19) 111.09 0.000039 -0.09 111.00 |
|
169. A(C 20,C 19,H 65) 110.32 0.000042 0.03 110.35 |
|
170. A(C 20,C 19,H 64) 108.09 -0.000001 -0.04 108.04 |
|
171. A(C 18,C 19,C 20) 111.04 -0.000061 -0.00 111.04 |
|
172. A(C 18,C 19,H 64) 109.04 0.000071 -0.04 108.99 |
|
173. A(H 64,C 19,H 65) 107.68 -0.000020 0.00 107.69 |
|
174. A(C 18,C 19,H 65) 110.56 -0.000029 0.05 110.62 |
|
175. A(C 19,C 20,C 21) 121.50 -0.000065 0.03 121.53 |
|
176. A(C 21,C 20,C 40) 120.10 0.000014 -0.01 120.09 |
|
177. A(C 19,C 20,C 40) 118.32 0.000051 -0.02 118.30 |
|
178. A(C 20,C 21,C 22) 121.78 -0.000016 -0.00 121.78 |
|
179. A(C 22,C 21,H 66) 118.03 0.000067 -0.00 118.02 |
|
180. A(C 20,C 21,H 66) 120.18 -0.000051 0.00 120.19 |
|
181. A(C 21,C 22,C 23) 121.84 0.000037 -0.04 121.80 |
|
182. A(C 23,C 22,C 42) 119.74 -0.000006 -0.00 119.73 |
|
183. A(C 21,C 22,C 42) 118.41 -0.000030 0.04 118.46 |
|
184. A(C 22,C 23,C 24) 121.34 0.000057 0.00 121.34 |
|
185. A(C 24,C 23,H 67) 119.21 -0.000047 0.00 119.21 |
|
186. A(C 22,C 23,H 67) 119.45 -0.000010 -0.01 119.44 |
|
187. A(C 23,C 24,C 29) 119.01 -0.000021 0.02 119.04 |
|
188. A(C 23,C 24,C 25) 122.38 0.000090 -0.08 122.30 |
|
189. A(C 25,C 24,C 29) 118.58 -0.000069 0.05 118.63 |
|
190. A(C 24,C 25,C 26) 120.90 -0.000045 0.02 120.92 |
|
191. A(C 26,C 25,H 68) 120.61 -0.000056 0.00 120.61 |
|
192. A(C 24,C 25,H 68) 118.49 0.000101 -0.02 118.47 |
|
193. A(C 25,C 26,C 27) 120.87 0.000106 -0.05 120.82 |
|
194. A(C 27,C 26,H 69) 118.68 0.000004 0.02 118.70 |
|
195. A(C 25,C 26,H 69) 120.45 -0.000110 0.03 120.47 |
|
196. A(C 26,C 27,C 28) 119.35 0.000007 0.03 119.38 |
|
197. A(C 0,C 27,C 28) 119.24 -0.000075 -0.02 119.22 |
|
198. A(C 0,C 27,C 26) 121.38 0.000062 0.01 121.39 |
|
199. A(C 29,C 28,C 33) 119.42 -0.000021 0.09 119.51 |
|
200. A(C 27,C 28,C 33) 119.19 0.000141 -0.13 119.06 |
|
201. A(C 27,C 28,C 29) 120.94 -0.000127 0.03 120.97 |
|
202. A(C 28,C 29,C 30) 120.58 -0.000099 0.08 120.66 |
|
203. A(C 24,C 29,C 30) 120.12 -0.000026 -0.01 120.11 |
|
204. A(C 24,C 29,C 28) 119.30 0.000125 -0.07 119.23 |
|
205. A(C 31,C 30,C 42) 119.93 -0.000084 0.02 119.95 |
|
206. A(C 29,C 30,C 42) 119.62 0.000062 0.00 119.62 |
|
207. A(C 29,C 30,C 31) 120.32 0.000019 0.00 120.32 |
|
208. A(C 32,C 31,C 34) 119.91 -0.000082 0.02 119.93 |
|
209. A(C 30,C 31,C 34) 119.24 0.000018 0.03 119.28 |
|
210. A(C 30,C 31,C 32) 120.82 0.000063 -0.05 120.77 |
|
211. A(C 31,C 32,C 33) 119.16 -0.000156 0.17 119.34 |
|
212. A(C 5,C 32,C 33) 119.97 0.000003 -0.10 119.87 |
|
213. A(C 5,C 32,C 31) 120.72 0.000147 -0.17 120.56 |
|
214. A(C 28,C 33,C 32) 114.62 0.000132 0.02 114.64 |
|
215. A(C 2,C 33,C 32) 111.20 -0.000063 0.11 111.31 |
|
216. A(C 2,C 33,C 28) 112.37 0.000001 0.11 112.48 |
|
217. A(C 32,C 33,H 70) 106.13 -0.000035 -0.03 106.10 |
|
218. A(C 28,C 33,H 70) 104.69 -0.000113 0.04 104.73 |
|
219. A(C 2,C 33,H 70) 107.13 0.000072 -0.31 106.83 |
|
220. A(C 35,C 34,C 36) 120.00 0.000127 -0.04 119.97 |
|
221. A(C 31,C 34,C 36) 120.58 -0.000034 -0.06 120.52 |
|
222. A(C 31,C 34,C 35) 119.41 -0.000093 0.09 119.51 |
|
223. A(C 10,C 35,C 34) 118.62 -0.000183 0.06 118.68 |
|
224. A(C 6,C 35,C 34) 119.29 0.000158 -0.12 119.18 |
|
225. A(C 6,C 35,C 10) 122.08 0.000026 0.06 122.14 |
|
226. A(C 37,C 36,C 41) 120.30 0.000082 -0.04 120.26 |
|
227. A(C 34,C 36,C 41) 119.59 -0.000050 0.06 119.65 |
|
228. A(C 34,C 36,C 37) 120.10 -0.000033 -0.02 120.09 |
|
229. A(C 36,C 37,C 38) 119.57 -0.000015 0.01 119.58 |
|
230. A(C 11,C 37,C 38) 120.98 0.000136 -0.06 120.92 |
|
231. A(C 11,C 37,C 36) 119.29 -0.000123 0.04 119.33 |
|
232. A(C 37,C 38,C 39) 119.83 -0.000006 0.00 119.84 |
|
233. A(C 14,C 38,C 39) 118.99 0.000072 0.00 118.99 |
|
234. A(C 14,C 38,C 37) 121.17 -0.000067 -0.00 121.16 |
|
235. A(C 38,C 39,C 40) 119.87 0.000047 -0.03 119.84 |
|
236. A(C 17,C 39,C 40) 120.24 -0.000019 0.04 120.28 |
|
237. A(C 17,C 39,C 38) 119.87 -0.000029 -0.01 119.86 |
|
238. A(C 39,C 40,C 41) 119.88 0.000002 0.00 119.89 |
|
239. A(C 20,C 40,C 41) 119.70 -0.000009 0.03 119.74 |
|
240. A(C 20,C 40,C 39) 120.39 0.000007 -0.04 120.35 |
|
241. A(C 40,C 41,C 42) 120.03 0.000003 0.01 120.04 |
|
242. A(C 36,C 41,C 42) 119.63 0.000098 -0.03 119.60 |
|
243. A(C 36,C 41,C 40) 120.33 -0.000101 0.02 120.35 |
|
244. A(C 30,C 42,C 41) 120.75 0.000052 -0.03 120.73 |
|
245. A(C 22,C 42,C 41) 119.38 0.000025 -0.01 119.37 |
|
246. A(C 22,C 42,C 30) 119.86 -0.000077 0.04 119.90 |
|
247. D(C 2,C 1,C 0,C 27) -2.59 -0.000166 0.73 -1.86 |
|
248. D(H 44,C 1,C 0,C 27) -179.28 -0.000248 1.01 -178.27 |
|
249. D(H 44,C 1,C 0,H 43) 0.46 -0.000100 0.42 0.89 |
|
250. D(C 2,C 1,C 0,H 43) 177.15 -0.000018 0.15 177.30 |
|
251. D(C 3,C 2,C 1,H 44) -31.66 0.000255 -1.22 -32.88 |
|
252. D(C 33,C 2,C 1,C 0) 31.45 0.000125 -0.76 30.69 |
|
253. D(C 33,C 2,C 1,H 44) -151.73 0.000203 -1.02 -152.75 |
|
254. D(H 45,C 2,C 1,H 44) 89.31 0.000311 -1.48 87.84 |
|
255. D(H 45,C 2,C 1,C 0) -87.52 0.000232 -1.21 -88.73 |
|
256. D(C 3,C 2,C 1,C 0) 151.51 0.000177 -0.96 150.55 |
|
257. D(H 46,C 3,C 2,C 33) 173.12 -0.000137 0.80 173.92 |
|
258. D(C 4,C 3,C 2,C 33) -65.53 -0.000063 0.49 -65.05 |
|
259. D(C 4,C 3,C 2,C 1) 172.38 -0.000049 0.71 173.09 |
|
260. D(H 47,C 3,C 2,C 33) 54.71 -0.000145 0.85 55.56 |
|
261. D(H 46,C 3,C 2,C 1) 51.04 -0.000123 1.02 52.06 |
|
262. D(H 47,C 3,C 2,H 45) 172.08 -0.000143 1.23 173.31 |
|
263. D(C 4,C 3,C 2,H 45) 51.83 -0.000061 0.87 52.70 |
|
264. D(H 47,C 3,C 2,C 1) -67.37 -0.000131 1.07 -66.30 |
|
265. D(H 46,C 3,C 2,H 45) -69.51 -0.000135 1.18 -68.33 |
|
266. D(H 48,C 4,C 3,C 2) -78.31 0.000197 -0.50 -78.81 |
|
267. D(C 5,C 4,C 3,C 2) 41.27 -0.000059 -0.42 40.85 |
|
268. D(H 48,C 4,C 3,H 47) 162.19 0.000337 -0.80 161.39 |
|
269. D(H 49,C 4,C 3,C 2) 165.15 0.000244 -0.37 164.77 |
|
270. D(H 49,C 4,C 3,H 46) -72.45 0.000382 -0.66 -73.10 |
|
271. D(H 49,C 4,C 3,H 47) 45.65 0.000383 -0.67 44.98 |
|
272. D(C 5,C 4,C 3,H 46) 163.68 0.000080 -0.71 162.97 |
|
273. D(C 5,C 4,C 3,H 47) -78.22 0.000081 -0.72 -78.95 |
|
274. D(H 48,C 4,C 3,H 46) 44.09 0.000336 -0.78 43.31 |
|
275. D(C 6,C 5,C 4,H 48) -69.50 -0.000246 1.10 -68.40 |
|
276. D(C 6,C 5,C 4,H 49) 46.95 -0.000246 0.94 47.89 |
|
277. D(C 6,C 5,C 4,C 3) 170.17 -0.000074 1.11 171.28 |
|
278. D(C 32,C 5,C 4,H 48) 108.69 -0.000085 -0.03 108.66 |
|
279. D(C 32,C 5,C 4,H 49) -134.86 -0.000084 -0.20 -135.06 |
|
280. D(C 32,C 5,C 4,C 3) -11.64 0.000087 -0.02 -11.66 |
|
281. D(C 35,C 6,C 5,C 4) 179.21 -0.000004 0.74 179.95 |
|
282. D(C 35,C 6,C 5,C 32) 0.99 -0.000164 1.88 2.87 |
|
283. D(C 7,C 6,C 5,C 4) -2.67 0.000041 -0.18 -2.84 |
|
284. D(C 7,C 6,C 5,C 32) 179.12 -0.000118 0.96 180.08 |
|
285. D(H 51,C 7,C 6,C 35) 80.79 -0.000642 2.40 83.19 |
|
286. D(H 50,C 7,C 6,C 5) 21.61 -0.000694 3.11 24.73 |
|
287. D(C 8,C 7,C 6,C 35) -37.52 -0.000427 1.77 -35.74 |
|
288. D(C 8,C 7,C 6,C 5) 144.29 -0.000473 2.66 146.95 |
|
289. D(H 51,C 7,C 6,C 5) -97.40 -0.000689 3.29 -94.11 |
|
290. D(H 50,C 7,C 6,C 35) -160.19 -0.000647 2.23 -157.97 |
|
291. D(H 53,C 8,C 7,H 51) -173.64 0.000536 -2.19 -175.83 |
|
292. D(H 53,C 8,C 7,H 50) 68.36 0.000601 -2.07 66.29 |
|
293. D(H 52,C 8,C 7,H 51) 67.22 0.000473 -2.02 65.21 |
|
294. D(H 52,C 8,C 7,C 6) -174.62 0.000250 -1.40 -176.02 |
|
295. D(H 52,C 8,C 7,H 50) -50.77 0.000538 -1.90 -52.67 |
|
296. D(C 9,C 8,C 7,H 51) -54.45 0.000518 -1.92 -56.37 |
|
297. D(H 53,C 8,C 7,C 6) -55.48 0.000313 -1.57 -57.05 |
|
298. D(C 9,C 8,C 7,H 50) -172.45 0.000583 -1.80 -174.25 |
|
299. D(C 9,C 8,C 7,C 6) 63.71 0.000295 -1.31 62.41 |
|
300. D(H 55,C 9,C 8,H 53) -55.57 0.000117 -0.08 -55.66 |
|
301. D(H 55,C 9,C 8,C 7) -174.85 0.000118 -0.29 -175.14 |
|
302. D(H 55,C 9,C 8,H 52) 63.38 0.000122 -0.18 63.20 |
|
303. D(H 54,C 9,C 8,H 52) -53.85 0.000146 -0.19 -54.04 |
|
304. D(H 54,C 9,C 8,H 53) -172.81 0.000142 -0.09 -172.89 |
|
305. D(C 10,C 9,C 8,H 53) 65.30 -0.000007 -0.03 65.26 |
|
306. D(H 54,C 9,C 8,C 7) 67.92 0.000142 -0.30 67.62 |
|
307. D(C 10,C 9,C 8,H 52) -175.75 -0.000003 -0.14 -175.88 |
|
308. D(C 10,C 9,C 8,C 7) -53.98 -0.000007 -0.25 -54.23 |
|
309. D(C 11,C 10,C 9,C 8) -160.76 -0.000193 1.04 -159.72 |
|
310. D(C 11,C 10,C 9,H 54) 77.45 -0.000299 1.09 78.53 |
|
311. D(C 35,C 10,C 9,H 55) 139.21 -0.000184 1.18 140.39 |
|
312. D(C 35,C 10,C 9,C 8) 18.45 -0.000205 1.22 19.67 |
|
313. D(C 11,C 10,C 9,H 55) -40.00 -0.000173 1.00 -39.00 |
|
314. D(C 35,C 10,C 9,H 54) -103.34 -0.000311 1.26 -102.08 |
|
315. D(C 37,C 11,C 10,C 35) -6.45 -0.000014 0.33 -6.12 |
|
316. D(C 37,C 11,C 10,C 9) 172.75 -0.000027 0.51 173.25 |
|
317. D(C 12,C 11,C 10,C 35) 176.25 -0.000105 0.36 176.60 |
|
318. D(C 12,C 11,C 10,C 9) -4.56 -0.000118 0.54 -4.02 |
|
319. D(H 57,C 12,C 11,C 37) 134.86 -0.000249 1.57 136.43 |
|
320. D(H 57,C 12,C 11,C 10) -47.84 -0.000153 1.54 -46.29 |
|
321. D(H 56,C 12,C 11,C 37) -110.39 -0.000404 1.80 -108.59 |
|
322. D(H 56,C 12,C 11,C 10) 66.91 -0.000308 1.77 68.69 |
|
323. D(C 13,C 12,C 11,C 37) 12.69 -0.000367 1.70 14.39 |
|
324. D(C 13,C 12,C 11,C 10) -170.00 -0.000271 1.67 -168.33 |
|
325. D(H 59,C 13,C 12,H 56) -21.34 0.000761 -3.25 -24.59 |
|
326. D(H 58,C 13,C 12,H 57) -21.95 0.000720 -3.21 -25.16 |
|
327. D(H 58,C 13,C 12,H 56) -137.45 0.000753 -3.34 -140.79 |
|
328. D(H 58,C 13,C 12,C 11) 99.89 0.000683 -3.20 96.69 |
|
329. D(H 59,C 13,C 12,C 11) -144.00 0.000692 -3.11 -147.11 |
|
330. D(C 14,C 13,C 12,H 57) -143.96 0.000676 -2.99 -146.96 |
|
331. D(C 14,C 13,C 12,H 56) 100.54 0.000708 -3.13 97.41 |
|
332. D(H 59,C 13,C 12,H 57) 94.16 0.000729 -3.12 91.04 |
|
333. D(C 14,C 13,C 12,C 11) -22.13 0.000639 -2.98 -25.11 |
|
334. D(C 38,C 14,C 13,H 58) -104.04 -0.000625 2.94 -101.10 |
|
335. D(C 38,C 14,C 13,H 59) 141.25 -0.000500 2.75 144.00 |
|
336. D(C 15,C 14,C 13,H 58) 74.19 -0.000541 2.45 76.64 |
|
337. D(C 15,C 14,C 13,H 59) -40.52 -0.000415 2.26 -38.26 |
|
338. D(C 38,C 14,C 13,C 12) 18.95 -0.000568 2.73 21.68 |
|
339. D(C 15,C 14,C 13,C 12) -162.82 -0.000484 2.24 -160.58 |
|
340. D(H 60,C 15,C 14,C 38) 179.12 -0.000042 0.11 179.23 |
|
341. D(H 60,C 15,C 14,C 13) 0.86 -0.000127 0.60 1.46 |
|
342. D(C 16,C 15,C 14,C 38) -2.52 -0.000050 0.22 -2.30 |
|
343. D(C 16,C 15,C 14,C 13) 179.22 -0.000135 0.71 179.92 |
|
344. D(H 61,C 16,C 15,C 14) -176.70 -0.000016 0.02 -176.68 |
|
345. D(C 17,C 16,C 15,H 60) -178.61 -0.000070 0.33 -178.28 |
|
346. D(C 17,C 16,C 15,C 14) 3.03 -0.000061 0.23 3.26 |
|
347. D(H 61,C 16,C 15,H 60) 1.66 -0.000025 0.13 1.79 |
|
348. D(C 39,C 17,C 16,H 61) -179.35 0.000037 -0.14 -179.49 |
|
349. D(C 39,C 17,C 16,C 15) 0.92 0.000082 -0.34 0.58 |
|
350. D(C 18,C 17,C 16,H 61) 4.14 0.000037 -0.15 3.99 |
|
351. D(C 18,C 17,C 16,C 15) -175.59 0.000083 -0.35 -175.94 |
|
352. D(H 63,C 18,C 17,C 39) 159.83 -0.000038 0.24 160.06 |
|
353. D(H 62,C 18,C 17,C 39) -82.73 -0.000073 0.28 -82.45 |
|
354. D(H 62,C 18,C 17,C 16) 93.79 -0.000074 0.29 94.08 |
|
355. D(H 63,C 18,C 17,C 16) -23.66 -0.000039 0.25 -23.41 |
|
356. D(C 19,C 18,C 17,C 39) 37.05 -0.000063 0.26 37.31 |
|
357. D(C 19,C 18,C 17,C 16) -146.44 -0.000064 0.28 -146.16 |
|
358. D(H 65,C 19,C 18,H 63) 63.71 0.000074 -0.31 63.41 |
|
359. D(H 65,C 19,C 18,C 17) -173.63 0.000104 -0.32 -173.95 |
|
360. D(H 64,C 19,C 18,H 63) -54.49 0.000072 -0.32 -54.81 |
|
361. D(H 64,C 19,C 18,H 62) -172.57 0.000078 -0.36 -172.93 |
|
362. D(H 64,C 19,C 18,C 17) 68.16 0.000102 -0.33 67.83 |
|
363. D(C 20,C 19,C 18,H 63) -173.48 0.000065 -0.24 -173.72 |
|
364. D(H 65,C 19,C 18,H 62) -54.37 0.000080 -0.35 -54.71 |
|
365. D(C 20,C 19,C 18,H 62) 68.44 0.000071 -0.27 68.17 |
|
366. D(C 20,C 19,C 18,C 17) -50.82 0.000095 -0.25 -51.07 |
|
367. D(C 40,C 20,C 19,H 65) 161.44 -0.000067 0.11 161.55 |
|
368. D(C 40,C 20,C 19,H 64) -81.06 -0.000068 0.10 -80.96 |
|
369. D(C 40,C 20,C 19,C 18) 38.50 -0.000017 0.02 38.52 |
|
370. D(C 21,C 20,C 19,H 65) -21.68 -0.000039 -0.04 -21.72 |
|
371. D(C 21,C 20,C 19,H 64) 95.82 -0.000040 -0.04 95.77 |
|
372. D(C 21,C 20,C 19,C 18) -144.63 0.000010 -0.13 -144.75 |
|
373. D(C 22,C 21,C 20,C 19) -173.76 -0.000012 0.14 -173.62 |
|
374. D(H 66,C 21,C 20,C 40) -178.38 0.000023 -0.09 -178.47 |
|
375. D(H 66,C 21,C 20,C 19) 4.80 -0.000006 0.06 4.86 |
|
376. D(C 22,C 21,C 20,C 40) 3.06 0.000017 -0.01 3.05 |
|
377. D(C 42,C 22,C 21,H 66) -174.52 0.000048 -0.29 -174.80 |
|
378. D(C 42,C 22,C 21,C 20) 4.07 0.000053 -0.36 3.70 |
|
379. D(C 23,C 22,C 21,H 66) 4.53 0.000072 -0.46 4.07 |
|
380. D(C 23,C 22,C 21,C 20) -176.88 0.000077 -0.54 -177.42 |
|
381. D(H 67,C 23,C 22,C 42) -177.91 0.000007 -0.04 -177.95 |
|
382. D(H 67,C 23,C 22,C 21) 3.05 -0.000017 0.14 3.19 |
|
383. D(C 24,C 23,C 22,C 42) 2.56 0.000024 -0.00 2.56 |
|
384. D(C 24,C 23,C 22,C 21) -176.48 0.000000 0.18 -176.30 |
|
385. D(C 29,C 24,C 23,H 67) -176.85 0.000085 -0.41 -177.26 |
|
386. D(C 29,C 24,C 23,C 22) 2.68 0.000068 -0.45 2.23 |
|
387. D(C 25,C 24,C 23,H 67) 1.34 0.000075 -0.48 0.86 |
|
388. D(C 25,C 24,C 23,C 22) -179.14 0.000057 -0.52 -179.66 |
|
389. D(H 68,C 25,C 24,C 29) -179.63 0.000013 0.02 -179.61 |
|
390. D(H 68,C 25,C 24,C 23) 2.18 0.000022 0.09 2.27 |
|
391. D(C 26,C 25,C 24,C 29) 0.95 0.000046 -0.04 0.91 |
|
392. D(C 26,C 25,C 24,C 23) -177.24 0.000055 0.03 -177.21 |
|
393. D(H 69,C 26,C 25,H 68) 0.78 0.000020 -0.17 0.61 |
|
394. D(H 69,C 26,C 25,C 24) -179.81 -0.000013 -0.11 -179.92 |
|
395. D(C 27,C 26,C 25,H 68) -178.19 0.000046 -0.26 -178.45 |
|
396. D(C 27,C 26,C 25,C 24) 1.22 0.000013 -0.20 1.02 |
|
397. D(C 28,C 27,C 26,H 69) 179.29 -0.000023 0.08 179.37 |
|
398. D(C 28,C 27,C 26,C 25) -1.72 -0.000050 0.17 -1.55 |
|
399. D(C 0,C 27,C 26,H 69) -3.02 -0.000198 0.80 -2.22 |
|
400. D(C 0,C 27,C 26,C 25) 175.97 -0.000225 0.89 176.86 |
|
401. D(C 28,C 27,C 0,H 43) 168.25 -0.000112 0.47 168.73 |
|
402. D(C 28,C 27,C 0,C 1) -11.99 0.000031 -0.09 -12.08 |
|
403. D(C 26,C 27,C 0,H 43) -9.44 0.000061 -0.24 -9.68 |
|
404. D(C 26,C 27,C 0,C 1) 170.31 0.000204 -0.80 169.51 |
|
405. D(C 33,C 28,C 27,C 26) 172.22 -0.000038 0.18 172.40 |
|
406. D(C 33,C 28,C 27,C 0) -5.52 0.000130 -0.52 -6.05 |
|
407. D(C 29,C 28,C 27,C 26) 0.01 0.000026 0.10 0.11 |
|
408. D(C 29,C 28,C 27,C 0) -177.73 0.000194 -0.60 -178.33 |
|
409. D(C 30,C 29,C 28,C 33) 10.73 0.000081 -0.57 10.16 |
|
410. D(C 30,C 29,C 28,C 27) -177.08 0.000029 -0.51 -177.59 |
|
411. D(C 24,C 29,C 28,C 33) -170.06 0.000087 -0.40 -170.45 |
|
412. D(C 24,C 29,C 28,C 27) 2.13 0.000035 -0.33 1.80 |
|
413. D(C 30,C 29,C 24,C 25) 176.62 -0.000065 0.47 177.10 |
|
414. D(C 30,C 29,C 24,C 23) -5.13 -0.000072 0.41 -4.72 |
|
415. D(C 28,C 29,C 24,C 25) -2.59 -0.000070 0.30 -2.29 |
|
416. D(C 28,C 29,C 24,C 23) 175.66 -0.000077 0.23 175.89 |
|
417. D(C 42,C 30,C 29,C 28) -178.51 -0.000006 0.26 -178.25 |
|
418. D(C 42,C 30,C 29,C 24) 2.28 -0.000012 0.09 2.37 |
|
419. D(C 31,C 30,C 29,C 28) 5.69 0.000041 -0.13 5.56 |
|
420. D(C 31,C 30,C 29,C 24) -173.51 0.000034 -0.30 -173.82 |
|
421. D(C 34,C 31,C 30,C 42) -4.00 -0.000059 0.35 -3.65 |
|
422. D(C 34,C 31,C 30,C 29) 171.78 -0.000099 0.74 172.52 |
|
423. D(C 32,C 31,C 30,C 42) 177.53 -0.000055 0.14 177.66 |
|
424. D(C 32,C 31,C 30,C 29) -6.69 -0.000095 0.53 -6.16 |
|
425. D(C 33,C 32,C 31,C 34) 172.75 0.000043 -0.42 172.33 |
|
426. D(C 33,C 32,C 31,C 30) -8.79 0.000040 -0.21 -9.00 |
|
427. D(C 5,C 32,C 31,C 34) -2.86 0.000128 0.05 -2.81 |
|
428. D(C 5,C 32,C 31,C 30) 175.60 0.000126 0.27 175.87 |
|
429. D(C 33,C 32,C 5,C 6) -174.99 0.000070 -0.61 -175.60 |
|
430. D(C 33,C 32,C 5,C 4) 6.83 -0.000097 0.54 7.36 |
|
431. D(C 31,C 32,C 5,C 6) 0.59 -0.000023 -1.07 -0.48 |
|
432. D(C 31,C 32,C 5,C 4) -177.60 -0.000190 0.07 -177.52 |
|
433. D(H 70,C 33,C 32,C 5) 84.40 0.000126 -0.97 83.43 |
|
434. D(C 28,C 33,C 32,C 31) 23.76 0.000113 -0.48 23.29 |
|
435. D(C 28,C 33,C 32,C 5) -160.59 0.000035 -0.93 -161.52 |
|
436. D(C 2,C 33,C 32,C 5) -31.78 0.000093 -0.64 -32.42 |
|
437. D(H 70,C 33,C 28,C 29) 91.04 -0.000239 0.89 91.93 |
|
438. D(H 70,C 33,C 28,C 27) -81.28 -0.000167 0.81 -80.48 |
|
439. D(C 32,C 33,C 28,C 29) -24.81 -0.000191 0.89 -23.92 |
|
440. D(C 32,C 33,C 28,C 27) 162.87 -0.000119 0.81 163.68 |
|
441. D(C 2,C 33,C 28,C 29) -153.03 -0.000219 0.60 -152.44 |
|
442. D(C 2,C 33,C 28,C 27) 34.64 -0.000147 0.52 35.16 |
|
443. D(H 70,C 33,C 2,H 45) -172.48 -0.000084 0.28 -172.20 |
|
444. D(H 70,C 33,C 2,C 3) -55.12 0.000045 0.32 -54.80 |
|
445. D(H 70,C 33,C 2,C 1) 69.02 -0.000047 0.03 69.05 |
|
446. D(C 32,C 33,C 2,H 45) -56.92 -0.000117 0.12 -56.80 |
|
447. D(C 32,C 33,C 2,C 3) 60.44 0.000011 0.16 60.60 |
|
448. D(C 2,C 33,C 32,C 31) 152.58 0.000171 -0.19 152.39 |
|
449. D(C 32,C 33,C 2,C 1) -175.42 -0.000081 -0.12 -175.55 |
|
450. D(C 28,C 33,C 2,H 45) 73.08 0.000010 0.36 73.43 |
|
451. D(C 28,C 33,C 2,C 3) -169.56 0.000139 0.40 -169.16 |
|
452. D(H 70,C 33,C 32,C 31) -91.25 0.000204 -0.52 -91.77 |
|
453. D(C 28,C 33,C 2,C 1) -45.42 0.000047 0.11 -45.31 |
|
454. D(C 36,C 34,C 31,C 32) -175.45 -0.000042 0.19 -175.25 |
|
455. D(C 36,C 34,C 31,C 30) 6.07 -0.000040 -0.02 6.05 |
|
456. D(C 35,C 34,C 31,C 32) 3.54 -0.000053 0.17 3.71 |
|
457. D(C 35,C 34,C 31,C 30) -174.94 -0.000051 -0.05 -174.99 |
|
458. D(C 10,C 35,C 34,C 31) 178.23 -0.000196 0.63 178.86 |
|
459. D(C 6,C 35,C 34,C 36) 177.01 -0.000149 0.60 177.61 |
|
460. D(C 6,C 35,C 34,C 31) -1.99 -0.000136 0.63 -1.36 |
|
461. D(C 34,C 35,C 10,C 11) 7.88 0.000171 -0.63 7.25 |
|
462. D(C 34,C 35,C 10,C 9) -171.32 0.000184 -0.81 -172.13 |
|
463. D(C 6,C 35,C 10,C 11) -171.90 0.000109 -0.62 -172.52 |
|
464. D(C 6,C 35,C 10,C 9) 8.90 0.000122 -0.80 8.10 |
|
465. D(C 34,C 35,C 6,C 7) -178.48 0.000193 -0.79 -179.27 |
|
466. D(C 34,C 35,C 6,C 5) -0.27 0.000243 -1.68 -1.95 |
|
467. D(C 10,C 35,C 6,C 7) 1.29 0.000254 -0.80 0.50 |
|
468. D(C 10,C 35,C 34,C 36) -2.77 -0.000209 0.61 -2.17 |
|
469. D(C 10,C 35,C 6,C 5) 179.50 0.000305 -1.68 177.82 |
|
470. D(C 41,C 36,C 34,C 35) 177.56 0.000142 -0.34 177.21 |
|
471. D(C 41,C 36,C 34,C 31) -3.46 0.000129 -0.37 -3.83 |
|
472. D(C 37,C 36,C 34,C 35) -3.70 0.000093 -0.29 -3.99 |
|
473. D(C 37,C 36,C 34,C 31) 175.29 0.000080 -0.31 174.97 |
|
474. D(C 38,C 37,C 36,C 34) -179.39 0.000053 -0.11 -179.49 |
|
475. D(C 11,C 37,C 36,C 41) -176.03 0.000024 0.03 -176.00 |
|
476. D(C 11,C 37,C 36,C 34) 5.23 0.000075 -0.02 5.21 |
|
477. D(C 38,C 37,C 11,C 12) 1.76 0.000001 0.07 1.83 |
|
478. D(C 38,C 37,C 11,C 10) -175.48 -0.000093 0.09 -175.39 |
|
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000028 -0.02 177.06 |
|
480. D(C 38,C 37,C 36,C 41) -0.65 0.000002 -0.05 -0.70 |
|
481. D(C 36,C 37,C 11,C 10) -0.17 -0.000122 0.00 -0.16 |
|
482. D(C 39,C 38,C 37,C 36) -2.71 0.000111 -0.37 -3.08 |
|
483. D(C 39,C 38,C 37,C 11) 172.60 0.000076 -0.45 172.14 |
|
484. D(C 14,C 38,C 37,C 36) 178.55 0.000119 -0.39 178.16 |
|
485. D(C 14,C 38,C 37,C 11) -6.15 0.000085 -0.47 -6.62 |
|
486. D(C 39,C 38,C 14,C 15) -1.84 0.000131 -0.54 -2.38 |
|
487. D(C 39,C 38,C 14,C 13) 176.37 0.000213 -1.03 175.34 |
|
488. D(C 37,C 38,C 14,C 15) 176.91 0.000122 -0.52 176.39 |
|
489. D(C 37,C 38,C 14,C 13) -4.88 0.000204 -1.02 -5.89 |
|
490. D(C 40,C 39,C 38,C 14) -175.70 -0.000144 0.52 -175.18 |
|
491. D(C 17,C 39,C 38,C 37) -173.06 -0.000098 0.40 -172.65 |
|
492. D(C 17,C 39,C 38,C 14) 5.72 -0.000108 0.42 6.14 |
|
493. D(C 40,C 39,C 17,C 18) -7.28 0.000034 -0.07 -7.35 |
|
494. D(C 40,C 39,C 17,C 16) 176.15 0.000038 -0.08 176.07 |
|
495. D(C 38,C 39,C 17,C 18) 171.30 -0.000000 0.03 171.33 |
|
496. D(C 40,C 39,C 38,C 37) 5.53 -0.000133 0.50 6.03 |
|
497. D(C 38,C 39,C 17,C 16) -5.27 0.000003 0.02 -5.25 |
|
498. D(C 41,C 40,C 20,C 21) -7.39 -0.000056 0.28 -7.11 |
|
499. D(C 41,C 40,C 20,C 19) 169.53 -0.000031 0.14 169.67 |
|
500. D(C 39,C 40,C 20,C 21) 174.22 -0.000081 0.36 174.57 |
|
501. D(C 39,C 40,C 20,C 19) -8.86 -0.000057 0.22 -8.65 |
|
502. D(C 41,C 40,C 39,C 38) -5.02 0.000045 -0.21 -5.24 |
|
503. D(C 41,C 40,C 39,C 17) 173.56 0.000009 -0.11 173.45 |
|
504. D(C 20,C 40,C 39,C 38) 173.37 0.000070 -0.29 173.08 |
|
505. D(C 20,C 40,C 39,C 17) -8.05 0.000034 -0.19 -8.24 |
|
506. D(C 42,C 41,C 40,C 39) -177.17 0.000045 -0.24 -177.41 |
|
507. D(C 42,C 41,C 40,C 20) 4.44 0.000019 -0.16 4.27 |
|
508. D(C 36,C 41,C 40,C 39) 1.67 0.000067 -0.21 1.46 |
|
509. D(C 36,C 41,C 40,C 20) -176.73 0.000042 -0.13 -176.87 |
|
510. D(C 42,C 41,C 36,C 37) -180.00 -0.000071 0.37 -179.62 |
|
511. D(C 42,C 41,C 36,C 34) -1.25 -0.000122 0.43 -0.82 |
|
512. D(C 40,C 41,C 36,C 37) 1.17 -0.000092 0.34 1.51 |
|
513. D(C 40,C 41,C 36,C 34) 179.91 -0.000143 0.40 180.31 |
|
514. D(C 30,C 42,C 41,C 36) 3.31 0.000027 -0.10 3.21 |
|
515. D(C 22,C 42,C 41,C 40) 2.69 0.000053 -0.21 2.47 |
|
516. D(C 22,C 42,C 41,C 36) -176.15 0.000034 -0.24 -176.40 |
|
517. D(C 41,C 42,C 30,C 31) -0.67 0.000065 -0.30 -0.97 |
|
518. D(C 41,C 42,C 30,C 29) -176.48 0.000107 -0.68 -177.17 |
|
519. D(C 22,C 42,C 30,C 31) 178.79 0.000059 -0.15 178.64 |
|
520. D(C 22,C 42,C 30,C 29) 2.98 0.000101 -0.54 2.44 |
|
521. D(C 41,C 42,C 22,C 23) 174.03 -0.000112 0.65 174.68 |
|
522. D(C 41,C 42,C 22,C 21) -6.90 -0.000089 0.47 -6.42 |
|
523. D(C 30,C 42,C 22,C 23) -5.44 -0.000107 0.50 -4.93 |
|
524. D(C 30,C 42,C 41,C 40) -177.85 0.000047 -0.07 -177.92 |
|
525. D(C 30,C 42,C 22,C 21) 173.63 -0.000083 0.33 173.96 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 58 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.935844 -2.509135 4.521600 |
|
C 5.819832 -2.081976 3.265722 |
|
C 6.945018 -1.368646 2.575471 |
|
C 6.962803 -1.576214 1.066713 |
|
C 8.027311 -0.684021 0.433682 |
|
C 9.327897 -0.593603 1.200425 |
|
C 10.414402 0.042818 0.616187 |
|
C 10.345543 0.587486 -0.782914 |
|
C 11.206639 1.836607 -0.887399 |
|
C 12.654193 1.466378 -0.608282 |
|
C 12.792788 0.755558 0.710660 |
|
C 14.014551 0.707673 1.339862 |
|
C 15.210216 1.296187 0.639269 |
|
C 16.575950 0.975420 1.247231 |
|
C 16.561142 0.648727 2.710062 |
|
C 17.731956 0.743092 3.427829 |
|
C 17.764820 0.450732 4.789149 |
|
C 16.638678 -0.003558 5.431673 |
|
C 16.630030 -0.237761 6.913967 |
|
C 15.733666 -1.414919 7.275182 |
|
C 14.375958 -1.268370 6.654209 |
|
C 13.253462 -1.689402 7.292772 |
|
C 11.982475 -1.676292 6.658429 |
|
C 10.828348 -2.056328 7.326409 |
|
C 9.595787 -2.112942 6.672423 |
|
C 8.404434 -2.490928 7.335510 |
|
C 7.227213 -2.591057 6.657080 |
|
C 7.168877 -2.340865 5.269348 |
|
C 8.317102 -1.958657 4.600113 |
|
C 9.537865 -1.818723 5.280513 |
|
C 10.697696 -1.378157 4.598884 |
|
C 10.616416 -0.952864 3.225762 |
|
C 9.429310 -1.086321 2.506908 |
|
C 8.290191 -1.861569 3.104691 |
|
C 11.750565 -0.368194 2.614089 |
|
C 11.645506 0.148081 1.301454 |
|
C 12.991932 -0.317047 3.298349 |
|
C 14.136030 0.168485 2.645296 |
|
C 15.387291 0.205166 3.343740 |
|
C 15.446895 -0.184978 4.700846 |
|
C 14.290314 -0.735571 5.333634 |
|
C 13.076192 -0.785153 4.643476 |
|
C 11.910138 -1.281636 5.289010 |
|
H 5.108240 -2.984178 5.029481 |
|
H 4.892888 -2.183074 2.719330 |
|
H 6.846220 -0.291735 2.782680 |
|
H 5.990061 -1.345221 0.626358 |
|
H 7.180332 -2.626968 0.858313 |
|
H 7.624370 0.333642 0.363472 |
|
H 8.219050 -1.029636 -0.584278 |
|
H 9.323360 0.815271 -1.078981 |
|
H 10.733094 -0.170213 -1.473835 |
|
H 11.112567 2.285262 -1.878396 |
|
H 10.872502 2.569141 -0.148829 |
|
H 13.035468 0.831002 -1.415742 |
|
H 13.260141 2.375267 -0.597384 |
|
H 15.082500 2.384123 0.601435 |
|
H 15.202502 0.945035 -0.396082 |
|
H 17.024600 0.127061 0.718460 |
|
H 17.243517 1.826920 1.090784 |
|
H 18.634900 1.072801 2.933049 |
|
H 18.684093 0.584202 5.341797 |
|
H 16.249387 0.666909 7.402597 |
|
H 17.646197 -0.406237 7.276268 |
|
H 16.184692 -2.337646 6.891723 |
|
H 15.646828 -1.513689 8.358994 |
|
H 13.313183 -2.070647 8.303137 |
|
H 10.883165 -2.322546 8.372977 |
|
H 8.450136 -2.707462 8.393360 |
|
H 6.320934 -2.879248 7.171201 |
|
H 8.410485 -2.905169 2.752476 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.217120 -4.741578 8.544586 |
|
1 C 6.0000 0 12.011 10.997888 -3.934364 6.171321 |
|
2 C 6.0000 0 12.011 13.124182 -2.586365 4.866935 |
|
3 C 6.0000 0 12.011 13.157791 -2.978614 2.015796 |
|
4 C 6.0000 0 12.011 15.169419 -1.292612 0.819541 |
|
5 C 6.0000 0 12.011 17.627172 -1.121748 2.268475 |
|
6 C 6.0000 0 12.011 19.680368 0.080914 1.164424 |
|
7 C 6.0000 0 12.011 19.550243 1.110188 -1.479493 |
|
8 C 6.0000 0 12.011 21.177479 3.470684 -1.676941 |
|
9 C 6.0000 0 12.011 23.912959 2.771052 -1.149486 |
|
10 C 6.0000 0 12.011 24.174866 1.427797 1.342952 |
|
11 C 6.0000 0 12.011 26.483664 1.337308 2.531973 |
|
12 C 6.0000 0 12.011 28.743142 2.449438 1.208044 |
|
13 C 6.0000 0 12.011 31.324006 1.843277 2.356926 |
|
14 C 6.0000 0 12.011 31.296022 1.225916 5.121275 |
|
15 C 6.0000 0 12.011 33.508540 1.404241 6.477658 |
|
16 C 6.0000 0 12.011 33.570644 0.851760 9.050180 |
|
17 C 6.0000 0 12.011 31.442545 -0.006724 10.264375 |
|
18 C 6.0000 0 12.011 31.426202 -0.449304 13.065505 |
|
19 C 6.0000 0 12.011 29.732319 -2.673809 13.748101 |
|
20 C 6.0000 0 12.011 27.166623 -2.396871 12.574632 |
|
21 C 6.0000 0 12.011 25.045414 -3.192507 13.781342 |
|
22 C 6.0000 0 12.011 22.643596 -3.167734 12.582607 |
|
23 C 6.0000 0 12.011 20.462613 -3.885897 13.844907 |
|
24 C 6.0000 0 12.011 18.133410 -3.992881 12.609053 |
|
25 C 6.0000 0 12.011 15.882079 -4.707172 13.862105 |
|
26 C 6.0000 0 12.011 13.657454 -4.896389 12.580059 |
|
27 C 6.0000 0 12.011 13.547214 -4.423594 9.957624 |
|
28 C 6.0000 0 12.011 15.717045 -3.701326 8.692954 |
|
29 C 6.0000 0 12.011 18.023953 -3.436888 9.978724 |
|
30 C 6.0000 0 12.011 20.215715 -2.604340 8.690631 |
|
31 C 6.0000 0 12.011 20.062119 -1.800652 6.095806 |
|
32 C 6.0000 0 12.011 17.818814 -2.052850 4.737369 |
|
33 C 6.0000 0 12.011 15.666190 -3.517855 5.867017 |
|
34 C 6.0000 0 12.011 22.205350 -0.695785 4.939911 |
|
35 C 6.0000 0 12.011 22.006817 0.279833 2.459392 |
|
36 C 6.0000 0 12.011 24.551194 -0.599132 6.232976 |
|
37 C 6.0000 0 12.011 26.713226 0.318391 4.998884 |
|
38 C 6.0000 0 12.011 29.077765 0.387708 6.318753 |
|
39 C 6.0000 0 12.011 29.190401 -0.349557 8.883311 |
|
40 C 6.0000 0 12.011 27.004781 -1.390027 10.079107 |
|
41 C 6.0000 0 12.011 24.710421 -1.483725 8.774899 |
|
42 C 6.0000 0 12.011 22.506900 -2.421941 9.994781 |
|
43 H 1.0000 0 1.008 9.653175 -5.639279 9.504341 |
|
44 H 1.0000 0 1.008 9.246218 -4.125413 5.138789 |
|
45 H 1.0000 0 1.008 12.937481 -0.551299 5.258502 |
|
46 H 1.0000 0 1.008 11.319575 -2.542098 1.183645 |
|
47 H 1.0000 0 1.008 13.568860 -4.964249 1.621976 |
|
48 H 1.0000 0 1.008 14.407970 0.630493 0.686863 |
|
49 H 1.0000 0 1.008 15.531753 -1.945731 -1.104125 |
|
50 H 1.0000 0 1.008 17.618598 1.540638 -2.038978 |
|
51 H 1.0000 0 1.008 20.282608 -0.321656 -2.785144 |
|
52 H 1.0000 0 1.008 20.999709 4.318519 -3.549653 |
|
53 H 1.0000 0 1.008 20.546051 4.854973 -0.281246 |
|
54 H 1.0000 0 1.008 24.633465 1.570366 -2.675364 |
|
55 H 1.0000 0 1.008 25.058034 4.488603 -1.128893 |
|
56 H 1.0000 0 1.008 28.501794 4.505340 1.136547 |
|
57 H 1.0000 0 1.008 28.728565 1.785858 -0.748486 |
|
58 H 1.0000 0 1.008 32.171832 0.240111 1.357692 |
|
59 H 1.0000 0 1.008 32.585526 3.452378 2.061283 |
|
60 H 1.0000 0 1.008 35.214857 2.027300 5.542660 |
|
61 H 1.0000 0 1.008 35.307818 1.103981 10.094533 |
|
62 H 1.0000 0 1.008 30.706892 1.260275 13.988880 |
|
63 H 1.0000 0 1.008 33.346479 -0.767676 13.750153 |
|
64 H 1.0000 0 1.008 30.584635 -4.417511 13.023470 |
|
65 H 1.0000 0 1.008 29.568220 -2.860458 15.796209 |
|
66 H 1.0000 0 1.008 25.158270 -3.912955 15.690656 |
|
67 H 1.0000 0 1.008 20.566201 -4.388977 15.822633 |
|
68 H 1.0000 0 1.008 15.968443 -5.116361 15.861151 |
|
69 H 1.0000 0 1.008 11.944835 -5.440990 13.551606 |
|
70 H 1.0000 0 1.008 15.893514 -5.489973 5.201427 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:41:59.274 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.75541352170386 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
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|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
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: SETUP : |
|
:.................................................: |
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: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5116245 -0.108512E+03 0.868E-02 1.50 0.0 T |
|
2 -108.5116254 -0.909414E-06 0.511E-02 1.50 1.0 T |
|
3 -108.5116236 0.175909E-05 0.502E-03 1.50 2.4 T |
|
4 -108.5116258 -0.212771E-05 0.146E-03 1.50 8.1 T |
|
5 -108.5116259 -0.931822E-07 0.778E-04 1.50 15.3 T |
|
6 -108.5116259 -0.122283E-07 0.348E-04 1.50 34.1 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6499499 -17.6860 |
|
... ... ... ... |
|
94 2.0000 -0.3839100 -10.4467 |
|
95 2.0000 -0.3826124 -10.4114 |
|
96 2.0000 -0.3820612 -10.3964 |
|
97 2.0000 -0.3731020 -10.1526 |
|
98 2.0000 -0.3669596 -9.9855 |
|
99 2.0000 -0.3626515 -9.8682 |
|
100 2.0000 -0.3343892 -9.0992 (HOMO) |
|
101 -0.2791619 -7.5964 (LUMO) |
|
102 -0.2452524 -6.6737 |
|
103 -0.2391937 -6.5088 |
|
104 -0.2280996 -6.2069 |
|
105 -0.2188371 -5.9549 |
|
... ... ... |
|
200 0.7615103 20.7218 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552273 Eh 1.5028 eV |
|
Fermi-level -0.3067756 Eh -8.3478 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.138 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.449%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.135%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.250%) |
|
integral evaluation ... 0 min, 0.023 sec ( 16.533%) |
|
iterations ... 0 min, 0.038 sec ( 27.710%) |
|
molecular gradient ... 0 min, 0.074 sec ( 53.323%) |
|
printout ... 0 min, 0.001 sec ( 0.589%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.580471954915 Eh :: |
|
:: gradient norm 0.005201564807 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.502811456459 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.511625874740 Eh :: |
|
:: -> isotropic ES 0.005596243677 Eh :: |
|
:: -> anisotropic ES 0.012058327684 Eh :: |
|
:: -> anisotropic XC 0.046695993194 Eh :: |
|
:: -> dispersion -0.113042621706 Eh :: |
|
:: repulsion energy 1.931454870274 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.580471954915 Eh | |
|
| GRADIENT NORM 0.005201564807 Eh/α | |
|
| HOMO-LUMO GAP 1.502811456459 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:41:59.441 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.167 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.166 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.139 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.580471954920 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.580471955 Eh |
|
Current gradient norm .... 0.005201565 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.800513043 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.002410721 0.004138167 0.006537911 0.014118876 0.015364291 |
|
Length of the computed step .... 0.748664045 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.002411 |
|
iter: 1 x= -0.004181 g= 265.751125 f(x)= 0.470498 |
|
iter: 2 x= -0.006212 g= 92.731828 f(x)= 0.188293 |
|
iter: 3 x= -0.007908 g= 38.608010 f(x)= 0.065508 |
|
iter: 4 x= -0.008653 g= 21.713217 f(x)= 0.016157 |
|
iter: 5 x= -0.008749 g= 17.404812 f(x)= 0.001682 |
|
iter: 6 x= -0.008751 g= 16.931773 f(x)= 0.000023 |
|
iter: 7 x= -0.008751 g= 16.925248 f(x)= 0.000000 |
|
iter: 8 x= -0.008751 g= 16.925246 f(x)= 0.000000 |
|
The output lambda is .... -0.008751 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0402131074 RMS(Int)= 0.4742290965 |
|
Iter 1: RMS(Cart)= 0.0007299417 RMS(Int)= 0.0003283177 |
|
Iter 2: RMS(Cart)= 0.0000336440 RMS(Int)= 0.0000176228 |
|
Iter 3: RMS(Cart)= 0.0000017315 RMS(Int)= 0.0000009254 |
|
Iter 4: RMS(Cart)= 0.0000000905 RMS(Int)= 0.0000000549 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0010111309 0.0000050000 NO |
|
RMS gradient 0.0001635818 0.0001000000 NO |
|
MAX gradient 0.0007696014 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0657145816 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0009 Max(Angles) 0.42 |
|
Max(Dihed) 3.77 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000036 -0.0001 1.3315 |
|
2. B(C 2,C 1) 1.5004 0.000032 -0.0001 1.5003 |
|
3. B(C 3,C 2) 1.5231 -0.000038 0.0004 1.5234 |
|
4. B(C 4,C 3) 1.5264 -0.000101 0.0002 1.5266 |
|
5. B(C 5,C 4) 1.5125 0.000191 -0.0004 1.5121 |
|
6. B(C 6,C 5) 1.3881 -0.000240 0.0006 1.3888 |
|
7. B(C 7,C 6) 1.5030 0.000200 -0.0001 1.5029 |
|
8. B(C 8,C 7) 1.5208 0.000065 -0.0003 1.5204 |
|
9. B(C 9,C 8) 1.5200 -0.000115 -0.0001 1.5199 |
|
10. B(C 10,C 9) 1.5047 -0.000192 -0.0003 1.5044 |
|
11. B(C 11,C 10) 1.3751 0.000033 0.0002 1.3753 |
|
12. B(C 12,C 11) 1.5056 0.000020 0.0002 1.5058 |
|
13. B(C 13,C 12) 1.5290 0.000140 -0.0009 1.5281 |
|
14. B(C 14,C 13) 1.4989 -0.000001 -0.0003 1.4987 |
|
15. B(C 15,C 14) 1.3766 0.000115 -0.0002 1.3764 |
|
16. B(C 16,C 15) 1.3927 0.000018 0.0003 1.3930 |
|
17. B(C 17,C 16) 1.3738 0.000132 -0.0000 1.3738 |
|
18. B(C 18,C 17) 1.5007 -0.000005 0.0000 1.5008 |
|
19. B(C 19,C 18) 1.5230 -0.000007 0.0001 1.5231 |
|
20. B(C 20,C 19) 1.5002 0.000027 0.0000 1.5002 |
|
21. B(C 21,C 20) 1.3583 0.000071 0.0000 1.3584 |
|
22. B(C 22,C 21) 1.4206 0.000021 -0.0000 1.4205 |
|
23. B(C 23,C 22) 1.3866 -0.000035 0.0001 1.3867 |
|
24. B(C 24,C 23) 1.3965 -0.000036 -0.0000 1.3964 |
|
25. B(C 25,C 24) 1.4149 0.000026 -0.0001 1.4148 |
|
26. B(C 26,C 25) 1.3624 -0.000050 -0.0000 1.3624 |
|
27. B(C 27,C 26) 1.4113 -0.000005 -0.0001 1.4112 |
|
28. B(C 27,C 0) 1.4518 0.000076 -0.0002 1.4516 |
|
29. B(C 28,C 27) 1.3829 -0.000020 0.0001 1.3830 |
|
30. B(C 29,C 28) 1.4046 0.000111 -0.0002 1.4043 |
|
31. B(C 29,C 24) 1.4238 0.000006 0.0002 1.4241 |
|
32. B(C 30,C 29) 1.4156 -0.000005 -0.0001 1.4155 |
|
33. B(C 31,C 30) 1.4398 0.000147 -0.0002 1.4396 |
|
34. B(C 32,C 31) 1.3942 0.000014 0.0001 1.3943 |
|
35. B(C 32,C 5) 1.4000 0.000402 -0.0003 1.3997 |
|
36. B(C 33,C 32) 1.5020 -0.000018 -0.0004 1.5016 |
|
37. B(C 33,C 28) 1.4988 -0.000082 0.0004 1.4992 |
|
38. B(C 33,C 2) 1.5273 -0.000087 0.0003 1.5276 |
|
39. B(C 34,C 31) 1.4150 -0.000168 -0.0002 1.4148 |
|
40. B(C 35,C 34) 1.4144 -0.000015 0.0005 1.4150 |
|
41. B(C 35,C 10) 1.4263 -0.000077 -0.0004 1.4259 |
|
42. B(C 35,C 6) 1.4129 0.000386 -0.0000 1.4129 |
|
43. B(C 36,C 34) 1.4184 0.000112 -0.0003 1.4181 |
|
44. B(C 37,C 36) 1.4040 -0.000016 -0.0002 1.4038 |
|
45. B(C 37,C 11) 1.4176 -0.000035 -0.0002 1.4174 |
|
46. B(C 38,C 37) 1.4335 -0.000001 0.0001 1.4336 |
|
47. B(C 38,C 14) 1.4058 -0.000212 0.0001 1.4059 |
|
48. B(C 39,C 38) 1.4133 -0.000074 -0.0004 1.4130 |
|
49. B(C 39,C 17) 1.4097 -0.000118 -0.0000 1.4097 |
|
50. B(C 40,C 39) 1.4287 -0.000049 0.0001 1.4288 |
|
51. B(C 40,C 20) 1.4266 -0.000043 -0.0001 1.4264 |
|
52. B(C 41,C 40) 1.3975 0.000024 -0.0001 1.3973 |
|
53. B(C 41,C 36) 1.4267 -0.000044 0.0001 1.4269 |
|
54. B(C 42,C 41) 1.4223 -0.000139 0.0001 1.4224 |
|
55. B(C 42,C 30) 1.3984 -0.000015 0.0001 1.3986 |
|
56. B(C 42,C 22) 1.4270 0.000048 -0.0001 1.4269 |
|
57. B(H 43,C 0) 1.0810 -0.000006 0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0807 0.000005 0.0001 1.0808 |
|
59. B(H 45,C 2) 1.1011 -0.000047 0.0000 1.1011 |
|
60. B(H 46,C 3) 1.0925 0.000001 0.0001 1.0926 |
|
61. B(H 47,C 3) 1.0931 0.000011 -0.0002 1.0929 |
|
62. B(H 48,C 4) 1.0968 0.000031 -0.0001 1.0966 |
|
63. B(H 49,C 4) 1.0920 -0.000085 0.0004 1.0924 |
|
64. B(H 50,C 7) 1.0883 -0.000091 0.0007 1.0890 |
|
65. B(H 51,C 7) 1.0962 0.000005 -0.0001 1.0961 |
|
66. B(H 52,C 8) 1.0919 0.000005 0.0001 1.0920 |
|
67. B(H 53,C 8) 1.0926 -0.000017 0.0000 1.0926 |
|
68. B(H 54,C 9) 1.0959 -0.000018 0.0001 1.0960 |
|
69. B(H 55,C 9) 1.0924 0.000067 -0.0003 1.0921 |
|
70. B(H 56,C 12) 1.0961 -0.000029 0.0002 1.0963 |
|
71. B(H 57,C 12) 1.0933 0.000049 -0.0003 1.0930 |
|
72. B(H 58,C 13) 1.0957 -0.000028 0.0002 1.0959 |
|
73. B(H 59,C 13) 1.0932 0.000017 -0.0001 1.0931 |
|
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0809 -0.000002 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0964 0.000010 -0.0000 1.0963 |
|
77. B(H 63,C 18) 1.0919 0.000009 -0.0000 1.0919 |
|
78. B(H 64,C 19) 1.0963 -0.000010 0.0001 1.0964 |
|
79. B(H 65,C 19) 1.0918 0.000011 -0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000007 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 0.000011 -0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0808 -0.000001 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0811 0.000007 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1080 0.000081 -0.0001 1.1079 |
|
85. A(C 1,C 0,C 27) 121.50 0.000034 -0.00 121.50 |
|
86. A(C 27,C 0,H 43) 117.33 0.000008 0.02 117.35 |
|
87. A(C 1,C 0,H 43) 121.16 -0.000040 -0.02 121.14 |
|
88. A(C 0,C 1,C 2) 121.40 0.000006 0.08 121.49 |
|
89. A(C 0,C 1,H 44) 121.44 -0.000010 -0.04 121.39 |
|
90. A(C 2,C 1,H 44) 117.07 0.000007 -0.05 117.02 |
|
91. A(C 33,C 2,H 45) 109.24 -0.000000 0.22 109.46 |
|
92. A(C 3,C 2,C 33) 106.80 0.000089 0.01 106.81 |
|
93. A(C 1,C 2,H 45) 108.13 0.000015 0.03 108.16 |
|
94. A(C 1,C 2,C 33) 110.34 -0.000030 -0.02 110.32 |
|
95. A(C 1,C 2,C 3) 113.56 -0.000137 -0.11 113.45 |
|
96. A(C 3,C 2,H 45) 108.71 0.000068 -0.12 108.59 |
|
97. A(C 2,C 3,C 4) 109.83 -0.000047 0.07 109.90 |
|
98. A(C 4,C 3,H 46) 109.28 -0.000004 -0.11 109.17 |
|
99. A(C 2,C 3,H 47) 108.80 -0.000041 0.11 108.90 |
|
100. A(C 4,C 3,H 47) 110.12 0.000019 0.12 110.24 |
|
101. A(C 2,C 3,H 46) 111.11 0.000082 -0.17 110.94 |
|
102. A(H 46,C 3,H 47) 107.67 -0.000009 -0.01 107.66 |
|
103. A(C 3,C 4,H 48) 108.22 -0.000108 -0.02 108.20 |
|
104. A(C 3,C 4,H 49) 108.91 0.000001 0.01 108.92 |
|
105. A(C 5,C 4,H 48) 107.03 -0.000171 0.10 107.13 |
|
106. A(C 3,C 4,C 5) 115.11 0.000147 0.13 115.24 |
|
107. A(H 48,C 4,H 49) 107.37 -0.000010 -0.05 107.32 |
|
108. A(C 5,C 4,H 49) 109.91 0.000125 -0.19 109.72 |
|
109. A(C 4,C 5,C 6) 119.15 0.000245 -0.12 119.03 |
|
110. A(C 4,C 5,C 32) 120.95 -0.000221 0.01 120.96 |
|
111. A(C 6,C 5,C 32) 119.83 -0.000028 0.04 119.87 |
|
112. A(C 7,C 6,C 35) 117.67 -0.000272 0.36 118.03 |
|
113. A(C 5,C 6,C 35) 120.80 0.000016 -0.08 120.72 |
|
114. A(C 5,C 6,C 7) 121.47 0.000249 -0.35 121.13 |
|
115. A(C 6,C 7,H 51) 108.67 -0.000076 0.20 108.87 |
|
116. A(C 8,C 7,H 50) 109.95 0.000039 -0.32 109.63 |
|
117. A(C 6,C 7,H 50) 111.85 0.000164 -0.42 111.43 |
|
118. A(C 6,C 7,C 8) 109.61 -0.000030 0.37 109.98 |
|
119. A(H 50,C 7,H 51) 107.77 -0.000046 -0.03 107.75 |
|
120. A(C 8,C 7,H 51) 108.92 -0.000057 0.22 109.14 |
|
121. A(C 7,C 8,C 9) 109.06 -0.000103 0.29 109.35 |
|
122. A(C 9,C 8,H 52) 110.41 -0.000048 -0.12 110.29 |
|
123. A(C 7,C 8,H 52) 110.55 0.000064 -0.13 110.42 |
|
124. A(C 9,C 8,H 53) 109.29 0.000083 0.04 109.33 |
|
125. A(H 52,C 8,H 53) 108.16 -0.000013 -0.04 108.12 |
|
126. A(C 7,C 8,H 53) 109.34 0.000019 -0.04 109.30 |
|
127. A(C 8,C 9,H 55) 109.11 0.000027 -0.06 109.06 |
|
128. A(C 10,C 9,H 55) 109.46 -0.000173 0.12 109.58 |
|
129. A(C 8,C 9,C 10) 111.33 0.000133 -0.01 111.32 |
|
130. A(C 10,C 9,H 54) 109.87 0.000054 -0.08 109.79 |
|
131. A(C 8,C 9,H 54) 109.71 0.000001 -0.05 109.66 |
|
132. A(H 54,C 9,H 55) 107.26 -0.000049 0.08 107.34 |
|
133. A(C 11,C 10,C 35) 120.69 -0.000021 0.00 120.69 |
|
134. A(C 9,C 10,C 35) 119.35 0.000015 -0.04 119.32 |
|
135. A(C 9,C 10,C 11) 119.96 0.000006 0.04 120.00 |
|
136. A(C 10,C 11,C 37) 120.71 0.000073 -0.03 120.68 |
|
137. A(C 12,C 11,C 37) 120.61 0.000055 -0.15 120.45 |
|
138. A(C 10,C 11,C 12) 118.62 -0.000121 0.16 118.78 |
|
139. A(H 56,C 12,H 57) 106.58 -0.000110 0.15 106.73 |
|
140. A(C 13,C 12,H 57) 108.39 0.000166 -0.10 108.29 |
|
141. A(C 11,C 12,C 13) 116.25 0.000035 -0.32 115.94 |
|
142. A(C 11,C 12,H 57) 108.03 -0.000138 0.24 108.27 |
|
143. A(C 13,C 12,H 56) 109.03 0.000028 0.07 109.10 |
|
144. A(C 11,C 12,H 56) 108.15 0.000002 -0.00 108.15 |
|
145. A(C 12,C 13,C 14) 115.15 -0.000044 -0.32 114.83 |
|
146. A(H 58,C 13,H 59) 106.50 -0.000095 0.10 106.60 |
|
147. A(C 12,C 13,H 59) 108.97 0.000129 0.02 109.00 |
|
148. A(C 14,C 13,H 59) 108.39 -0.000091 0.27 108.66 |
|
149. A(C 14,C 13,H 58) 107.83 0.000006 -0.01 107.82 |
|
150. A(C 12,C 13,H 58) 109.65 0.000086 -0.04 109.61 |
|
151. A(C 13,C 14,C 15) 119.05 -0.000259 0.30 119.35 |
|
152. A(C 15,C 14,C 38) 119.79 0.000028 -0.00 119.79 |
|
153. A(C 13,C 14,C 38) 121.13 0.000234 -0.32 120.81 |
|
154. A(C 14,C 15,C 16) 121.02 -0.000057 -0.02 121.00 |
|
155. A(C 16,C 15,H 60) 119.45 0.000053 0.00 119.45 |
|
156. A(C 14,C 15,H 60) 119.51 0.000004 0.02 119.54 |
|
157. A(C 15,C 16,H 61) 119.60 0.000029 0.00 119.60 |
|
158. A(C 17,C 16,H 61) 119.92 0.000016 -0.01 119.92 |
|
159. A(C 15,C 16,C 17) 120.48 -0.000044 0.01 120.49 |
|
160. A(C 18,C 17,C 39) 119.15 0.000078 -0.08 119.07 |
|
161. A(C 16,C 17,C 39) 119.54 0.000012 -0.01 119.54 |
|
162. A(C 16,C 17,C 18) 121.22 -0.000090 0.09 121.31 |
|
163. A(C 19,C 18,H 62) 109.13 0.000034 0.02 109.15 |
|
164. A(C 19,C 18,H 63) 110.47 0.000011 0.01 110.48 |
|
165. A(H 62,C 18,H 63) 107.61 -0.000021 0.02 107.63 |
|
166. A(C 17,C 18,H 63) 110.27 0.000019 0.02 110.30 |
|
167. A(C 17,C 18,H 62) 108.27 -0.000052 0.03 108.30 |
|
168. A(C 17,C 18,C 19) 110.99 0.000007 -0.10 110.89 |
|
169. A(C 20,C 19,H 65) 110.35 0.000047 0.02 110.37 |
|
170. A(C 20,C 19,H 64) 108.05 -0.000015 -0.03 108.02 |
|
171. A(C 18,C 19,C 20) 111.04 -0.000071 0.01 111.05 |
|
172. A(C 18,C 19,H 64) 108.99 0.000077 -0.05 108.94 |
|
173. A(H 64,C 19,H 65) 107.69 -0.000022 0.01 107.69 |
|
174. A(C 18,C 19,H 65) 110.62 -0.000013 0.05 110.67 |
|
175. A(C 19,C 20,C 21) 121.54 -0.000055 0.04 121.57 |
|
176. A(C 21,C 20,C 40) 120.09 -0.000021 -0.01 120.08 |
|
177. A(C 19,C 20,C 40) 118.29 0.000077 -0.03 118.26 |
|
178. A(C 20,C 21,C 22) 121.78 -0.000034 0.00 121.78 |
|
179. A(C 22,C 21,H 66) 118.02 0.000067 -0.01 118.01 |
|
180. A(C 20,C 21,H 66) 120.19 -0.000033 0.01 120.20 |
|
181. A(C 21,C 22,C 23) 121.81 -0.000015 -0.04 121.77 |
|
182. A(C 23,C 22,C 42) 119.73 -0.000001 -0.01 119.72 |
|
183. A(C 21,C 22,C 42) 118.45 0.000016 0.04 118.49 |
|
184. A(C 22,C 23,C 24) 121.34 0.000025 -0.00 121.34 |
|
185. A(C 24,C 23,H 67) 119.21 -0.000023 0.01 119.22 |
|
186. A(C 22,C 23,H 67) 119.44 -0.000002 -0.00 119.44 |
|
187. A(C 23,C 24,C 29) 119.03 -0.000020 0.03 119.06 |
|
188. A(C 23,C 24,C 25) 122.31 -0.000002 -0.07 122.25 |
|
189. A(C 25,C 24,C 29) 118.63 0.000021 0.04 118.66 |
|
190. A(C 24,C 25,C 26) 120.92 -0.000006 0.01 120.93 |
|
191. A(C 26,C 25,H 68) 120.61 -0.000061 0.02 120.63 |
|
192. A(C 24,C 25,H 68) 118.47 0.000066 -0.03 118.44 |
|
193. A(C 25,C 26,C 27) 120.82 0.000022 -0.04 120.78 |
|
194. A(C 27,C 26,H 69) 118.70 0.000040 0.01 118.71 |
|
195. A(C 25,C 26,H 69) 120.47 -0.000062 0.03 120.51 |
|
196. A(C 26,C 27,C 28) 119.38 0.000006 0.03 119.40 |
|
197. A(C 0,C 27,C 28) 119.21 -0.000093 0.01 119.21 |
|
198. A(C 0,C 27,C 26) 121.40 0.000084 -0.02 121.38 |
|
199. A(C 29,C 28,C 33) 119.50 -0.000089 0.10 119.61 |
|
200. A(C 27,C 28,C 33) 119.07 0.000080 -0.11 118.96 |
|
201. A(C 27,C 28,C 29) 120.98 -0.000002 0.02 121.00 |
|
202. A(C 28,C 29,C 30) 120.65 0.000035 0.06 120.71 |
|
203. A(C 24,C 29,C 30) 120.11 0.000008 -0.01 120.11 |
|
204. A(C 24,C 29,C 28) 119.23 -0.000043 -0.05 119.18 |
|
205. A(C 31,C 30,C 42) 119.95 -0.000029 0.03 119.97 |
|
206. A(C 29,C 30,C 42) 119.62 0.000008 -0.01 119.61 |
|
207. A(C 29,C 30,C 31) 120.32 0.000022 -0.01 120.31 |
|
208. A(C 32,C 31,C 34) 119.94 0.000129 -0.01 119.93 |
|
209. A(C 30,C 31,C 34) 119.28 -0.000010 0.02 119.30 |
|
210. A(C 30,C 31,C 32) 120.77 -0.000118 -0.01 120.76 |
|
211. A(C 31,C 32,C 33) 119.34 0.000060 0.12 119.46 |
|
212. A(C 5,C 32,C 33) 119.88 0.000012 -0.07 119.81 |
|
213. A(C 5,C 32,C 31) 120.61 -0.000088 -0.11 120.50 |
|
214. A(C 28,C 33,C 32) 114.64 0.000059 -0.01 114.63 |
|
215. A(C 2,C 33,C 32) 111.31 0.000019 0.04 111.36 |
|
216. A(C 2,C 33,C 28) 112.49 0.000066 0.01 112.50 |
|
217. A(C 32,C 33,H 70) 106.10 -0.000043 0.03 106.13 |
|
218. A(C 28,C 33,H 70) 104.73 -0.000092 0.08 104.81 |
|
219. A(C 2,C 33,H 70) 106.83 -0.000031 -0.18 106.64 |
|
220. A(C 35,C 34,C 36) 119.97 0.000013 -0.03 119.94 |
|
221. A(C 31,C 34,C 36) 120.52 -0.000018 -0.04 120.48 |
|
222. A(C 31,C 34,C 35) 119.50 0.000005 0.08 119.58 |
|
223. A(C 10,C 35,C 34) 118.69 -0.000008 0.04 118.74 |
|
224. A(C 6,C 35,C 34) 119.19 -0.000033 -0.08 119.10 |
|
225. A(C 6,C 35,C 10) 122.12 0.000041 0.04 122.16 |
|
226. A(C 37,C 36,C 41) 120.26 -0.000018 -0.03 120.22 |
|
227. A(C 34,C 36,C 41) 119.65 0.000032 0.05 119.70 |
|
228. A(C 34,C 36,C 37) 120.08 -0.000015 -0.01 120.07 |
|
229. A(C 36,C 37,C 38) 119.57 0.000023 0.00 119.57 |
|
230. A(C 11,C 37,C 38) 120.91 0.000025 -0.06 120.86 |
|
231. A(C 11,C 37,C 36) 119.34 -0.000050 0.05 119.40 |
|
232. A(C 37,C 38,C 39) 119.84 -0.000003 0.01 119.85 |
|
233. A(C 14,C 38,C 39) 118.99 0.000062 0.00 119.00 |
|
234. A(C 14,C 38,C 37) 121.15 -0.000059 -0.01 121.14 |
|
235. A(C 38,C 39,C 40) 119.84 0.000004 -0.03 119.80 |
|
236. A(C 17,C 39,C 40) 120.29 -0.000013 0.05 120.33 |
|
237. A(C 17,C 39,C 38) 119.86 0.000008 -0.01 119.85 |
|
238. A(C 39,C 40,C 41) 119.88 0.000019 -0.01 119.88 |
|
239. A(C 20,C 40,C 41) 119.74 0.000013 0.03 119.77 |
|
240. A(C 20,C 40,C 39) 120.35 -0.000031 -0.03 120.32 |
|
241. A(C 40,C 41,C 42) 120.03 0.000034 0.01 120.04 |
|
242. A(C 36,C 41,C 42) 119.61 -0.000020 -0.02 119.58 |
|
243. A(C 36,C 41,C 40) 120.35 -0.000013 0.02 120.37 |
|
244. A(C 30,C 42,C 41) 120.72 0.000047 -0.03 120.70 |
|
245. A(C 22,C 42,C 41) 119.38 -0.000018 -0.01 119.36 |
|
246. A(C 22,C 42,C 30) 119.90 -0.000029 0.04 119.94 |
|
247. D(C 2,C 1,C 0,C 27) -1.86 -0.000114 0.61 -1.25 |
|
248. D(H 44,C 1,C 0,C 27) -178.28 -0.000160 0.79 -177.48 |
|
249. D(H 44,C 1,C 0,H 43) 0.89 -0.000041 0.30 1.19 |
|
250. D(C 2,C 1,C 0,H 43) 177.30 0.000005 0.12 177.42 |
|
251. D(C 3,C 2,C 1,H 44) -32.89 0.000089 -0.80 -33.69 |
|
252. D(C 33,C 2,C 1,C 0) 30.69 0.000046 -0.55 30.13 |
|
253. D(C 33,C 2,C 1,H 44) -152.75 0.000089 -0.73 -153.48 |
|
254. D(H 45,C 2,C 1,H 44) 87.84 0.000098 -1.00 86.84 |
|
255. D(H 45,C 2,C 1,C 0) -88.73 0.000054 -0.83 -89.55 |
|
256. D(C 3,C 2,C 1,C 0) 150.55 0.000045 -0.63 149.92 |
|
257. D(H 46,C 3,C 2,C 33) 173.92 -0.000035 0.54 174.46 |
|
258. D(C 4,C 3,C 2,C 33) -65.04 -0.000017 0.33 -64.71 |
|
259. D(C 4,C 3,C 2,C 1) 173.10 0.000043 0.41 173.51 |
|
260. D(H 47,C 3,C 2,C 33) 55.56 -0.000048 0.58 56.14 |
|
261. D(H 46,C 3,C 2,C 1) 52.07 0.000026 0.62 52.69 |
|
262. D(H 47,C 3,C 2,H 45) 173.31 0.000035 0.78 174.09 |
|
263. D(C 4,C 3,C 2,H 45) 52.70 0.000065 0.53 53.23 |
|
264. D(H 47,C 3,C 2,C 1) -66.30 0.000013 0.66 -65.63 |
|
265. D(H 46,C 3,C 2,H 45) -68.33 0.000048 0.74 -67.59 |
|
266. D(H 48,C 4,C 3,C 2) -78.81 0.000196 -0.58 -79.38 |
|
267. D(C 5,C 4,C 3,C 2) 40.85 -0.000007 -0.38 40.47 |
|
268. D(H 48,C 4,C 3,H 47) 161.39 0.000263 -0.82 160.57 |
|
269. D(H 49,C 4,C 3,C 2) 164.77 0.000265 -0.51 164.26 |
|
270. D(H 49,C 4,C 3,H 46) -73.11 0.000334 -0.74 -73.85 |
|
271. D(H 49,C 4,C 3,H 47) 44.97 0.000333 -0.76 44.22 |
|
272. D(C 5,C 4,C 3,H 46) 162.97 0.000062 -0.61 162.36 |
|
273. D(C 5,C 4,C 3,H 47) -78.95 0.000060 -0.63 -79.57 |
|
274. D(H 48,C 4,C 3,H 46) 43.31 0.000265 -0.81 42.50 |
|
275. D(C 6,C 5,C 4,H 48) -68.40 -0.000105 0.77 -67.63 |
|
276. D(C 6,C 5,C 4,H 49) 47.90 -0.000146 0.66 48.56 |
|
277. D(C 6,C 5,C 4,C 3) 171.29 0.000064 0.65 171.94 |
|
278. D(C 32,C 5,C 4,H 48) 108.65 -0.000180 0.26 108.92 |
|
279. D(C 32,C 5,C 4,H 49) -135.05 -0.000221 0.16 -134.90 |
|
280. D(C 32,C 5,C 4,C 3) -11.66 -0.000011 0.14 -11.52 |
|
281. D(C 35,C 6,C 5,C 4) 179.95 0.000082 0.50 180.45 |
|
282. D(C 35,C 6,C 5,C 32) 2.87 0.000162 1.02 3.89 |
|
283. D(C 7,C 6,C 5,C 4) -2.82 -0.000091 0.19 -2.64 |
|
284. D(C 7,C 6,C 5,C 32) -179.91 -0.000011 0.70 -179.20 |
|
285. D(H 51,C 7,C 6,C 35) 83.19 -0.000558 2.42 85.61 |
|
286. D(H 50,C 7,C 6,C 5) 24.74 -0.000404 2.57 27.30 |
|
287. D(C 8,C 7,C 6,C 35) -35.74 -0.000425 1.82 -33.92 |
|
288. D(C 8,C 7,C 6,C 5) 146.96 -0.000265 2.13 149.09 |
|
289. D(H 51,C 7,C 6,C 5) -94.12 -0.000397 2.73 -91.39 |
|
290. D(H 50,C 7,C 6,C 35) -157.96 -0.000564 2.26 -155.70 |
|
291. D(H 53,C 8,C 7,H 51) -175.82 0.000379 -2.03 -177.86 |
|
292. D(H 53,C 8,C 7,H 50) 66.29 0.000446 -1.94 64.35 |
|
293. D(H 52,C 8,C 7,H 51) 65.21 0.000344 -1.88 63.33 |
|
294. D(H 52,C 8,C 7,C 6) -176.02 0.000200 -1.30 -177.32 |
|
295. D(H 52,C 8,C 7,H 50) -52.68 0.000411 -1.79 -54.47 |
|
296. D(C 9,C 8,C 7,H 51) -56.37 0.000430 -1.83 -58.20 |
|
297. D(H 53,C 8,C 7,C 6) -57.05 0.000235 -1.45 -58.50 |
|
298. D(C 9,C 8,C 7,H 50) -174.26 0.000497 -1.74 -176.00 |
|
299. D(C 9,C 8,C 7,C 6) 62.40 0.000286 -1.25 61.15 |
|
300. D(H 55,C 9,C 8,H 53) -55.66 0.000135 -0.26 -55.91 |
|
301. D(H 55,C 9,C 8,C 7) -175.13 0.000124 -0.41 -175.54 |
|
302. D(H 55,C 9,C 8,H 52) 63.20 0.000141 -0.35 62.85 |
|
303. D(H 54,C 9,C 8,H 52) -54.04 0.000185 -0.39 -54.43 |
|
304. D(H 54,C 9,C 8,H 53) -172.90 0.000178 -0.29 -173.19 |
|
305. D(C 10,C 9,C 8,H 53) 65.27 0.000021 -0.15 65.12 |
|
306. D(H 54,C 9,C 8,C 7) 67.63 0.000167 -0.45 67.18 |
|
307. D(C 10,C 9,C 8,H 52) -175.87 0.000027 -0.25 -176.12 |
|
308. D(C 10,C 9,C 8,C 7) -54.21 0.000010 -0.31 -54.52 |
|
309. D(C 11,C 10,C 9,C 8) -159.72 -0.000143 0.98 -158.74 |
|
310. D(C 11,C 10,C 9,H 54) 78.54 -0.000269 1.10 79.64 |
|
311. D(C 35,C 10,C 9,H 55) 140.38 -0.000173 1.20 141.59 |
|
312. D(C 35,C 10,C 9,C 8) 19.67 -0.000176 1.20 20.87 |
|
313. D(C 11,C 10,C 9,H 55) -39.00 -0.000139 0.98 -38.02 |
|
314. D(C 35,C 10,C 9,H 54) -102.08 -0.000303 1.32 -100.75 |
|
315. D(C 37,C 11,C 10,C 35) -6.12 0.000067 0.09 -6.03 |
|
316. D(C 37,C 11,C 10,C 9) 173.26 0.000033 0.31 173.57 |
|
317. D(C 12,C 11,C 10,C 35) 176.60 -0.000087 0.36 176.96 |
|
318. D(C 12,C 11,C 10,C 9) -4.02 -0.000122 0.58 -3.44 |
|
319. D(H 57,C 12,C 11,C 37) 136.42 -0.000241 1.76 138.19 |
|
320. D(H 57,C 12,C 11,C 10) -46.30 -0.000086 1.50 -44.80 |
|
321. D(H 56,C 12,C 11,C 37) -108.59 -0.000439 2.06 -106.53 |
|
322. D(H 56,C 12,C 11,C 10) 68.69 -0.000284 1.80 70.49 |
|
323. D(C 13,C 12,C 11,C 37) 14.39 -0.000376 1.93 16.31 |
|
324. D(C 13,C 12,C 11,C 10) -168.34 -0.000221 1.66 -166.67 |
|
325. D(H 59,C 13,C 12,H 56) -24.59 0.000770 -3.65 -28.24 |
|
326. D(H 58,C 13,C 12,H 57) -25.16 0.000737 -3.60 -28.76 |
|
327. D(H 58,C 13,C 12,H 56) -140.80 0.000762 -3.77 -144.56 |
|
328. D(H 58,C 13,C 12,C 11) 96.69 0.000711 -3.59 93.10 |
|
329. D(H 59,C 13,C 12,C 11) -147.11 0.000719 -3.47 -150.58 |
|
330. D(C 14,C 13,C 12,H 57) -146.96 0.000694 -3.34 -150.29 |
|
331. D(C 14,C 13,C 12,H 56) 97.41 0.000719 -3.50 93.91 |
|
332. D(H 59,C 13,C 12,H 57) 91.05 0.000744 -3.49 87.56 |
|
333. D(C 14,C 13,C 12,C 11) -25.11 0.000668 -3.32 -28.43 |
|
334. D(C 38,C 14,C 13,H 58) -101.10 -0.000645 3.26 -97.84 |
|
335. D(C 38,C 14,C 13,H 59) 143.99 -0.000491 3.01 147.00 |
|
336. D(C 15,C 14,C 13,H 58) 76.64 -0.000570 2.75 79.39 |
|
337. D(C 15,C 14,C 13,H 59) -38.27 -0.000416 2.50 -35.78 |
|
338. D(C 38,C 14,C 13,C 12) 21.67 -0.000560 2.99 24.67 |
|
339. D(C 15,C 14,C 13,C 12) -160.59 -0.000484 2.48 -158.11 |
|
340. D(H 60,C 15,C 14,C 38) 179.23 -0.000036 0.11 179.34 |
|
341. D(H 60,C 15,C 14,C 13) 1.46 -0.000115 0.63 2.09 |
|
342. D(C 16,C 15,C 14,C 38) -2.30 -0.000041 0.22 -2.09 |
|
343. D(C 16,C 15,C 14,C 13) 179.93 -0.000120 0.73 180.65 |
|
344. D(H 61,C 16,C 15,C 14) -176.68 -0.000018 0.03 -176.64 |
|
345. D(C 17,C 16,C 15,H 60) -178.28 -0.000070 0.36 -177.91 |
|
346. D(C 17,C 16,C 15,C 14) 3.25 -0.000064 0.26 3.51 |
|
347. D(H 61,C 16,C 15,H 60) 1.79 -0.000023 0.14 1.93 |
|
348. D(C 39,C 17,C 16,H 61) -179.49 0.000029 -0.13 -179.62 |
|
349. D(C 39,C 17,C 16,C 15) 0.58 0.000076 -0.36 0.22 |
|
350. D(C 18,C 17,C 16,H 61) 3.99 0.000046 -0.18 3.81 |
|
351. D(C 18,C 17,C 16,C 15) -175.94 0.000093 -0.41 -176.35 |
|
352. D(H 63,C 18,C 17,C 39) 160.06 -0.000033 0.28 160.34 |
|
353. D(H 62,C 18,C 17,C 39) -82.45 -0.000078 0.33 -82.12 |
|
354. D(H 62,C 18,C 17,C 16) 94.08 -0.000097 0.38 94.46 |
|
355. D(H 63,C 18,C 17,C 16) -23.41 -0.000051 0.33 -23.08 |
|
356. D(C 19,C 18,C 17,C 39) 37.30 -0.000066 0.32 37.63 |
|
357. D(C 19,C 18,C 17,C 16) -146.17 -0.000084 0.37 -145.79 |
|
358. D(H 65,C 19,C 18,H 63) 63.41 0.000060 -0.29 63.12 |
|
359. D(H 65,C 19,C 18,C 17) -173.95 0.000097 -0.32 -174.27 |
|
360. D(H 64,C 19,C 18,H 63) -54.81 0.000047 -0.29 -55.10 |
|
361. D(H 64,C 19,C 18,H 62) -172.93 0.000046 -0.33 -173.26 |
|
362. D(H 64,C 19,C 18,C 17) 67.83 0.000085 -0.33 67.51 |
|
363. D(C 20,C 19,C 18,H 63) -173.72 0.000061 -0.23 -173.94 |
|
364. D(H 65,C 19,C 18,H 62) -54.71 0.000059 -0.33 -55.04 |
|
365. D(C 20,C 19,C 18,H 62) 68.16 0.000060 -0.27 67.90 |
|
366. D(C 20,C 19,C 18,C 17) -51.07 0.000098 -0.26 -51.33 |
|
367. D(C 40,C 20,C 19,H 65) 161.55 -0.000019 0.04 161.58 |
|
368. D(C 40,C 20,C 19,H 64) -80.96 -0.000029 0.03 -80.92 |
|
369. D(C 40,C 20,C 19,C 18) 38.52 0.000014 -0.05 38.47 |
|
370. D(C 21,C 20,C 19,H 65) -21.72 0.000001 -0.10 -21.82 |
|
371. D(C 21,C 20,C 19,H 64) 95.77 -0.000009 -0.10 95.67 |
|
372. D(C 21,C 20,C 19,C 18) -144.75 0.000034 -0.18 -144.94 |
|
373. D(C 22,C 21,C 20,C 19) -173.62 0.000015 0.05 -173.57 |
|
374. D(H 66,C 21,C 20,C 40) -178.47 0.000035 -0.13 -178.60 |
|
375. D(H 66,C 21,C 20,C 19) 4.86 0.000012 0.01 4.87 |
|
376. D(C 22,C 21,C 20,C 40) 3.05 0.000038 -0.09 2.96 |
|
377. D(C 42,C 22,C 21,H 66) -174.80 0.000031 -0.25 -175.05 |
|
378. D(C 42,C 22,C 21,C 20) 3.70 0.000026 -0.29 3.41 |
|
379. D(C 23,C 22,C 21,H 66) 4.07 0.000028 -0.35 3.72 |
|
380. D(C 23,C 22,C 21,C 20) -177.43 0.000023 -0.39 -177.81 |
|
381. D(H 67,C 23,C 22,C 42) -177.95 0.000022 -0.08 -178.04 |
|
382. D(H 67,C 23,C 22,C 21) 3.19 0.000025 0.01 3.20 |
|
383. D(C 24,C 23,C 22,C 42) 2.56 0.000052 -0.09 2.47 |
|
384. D(C 24,C 23,C 22,C 21) -176.30 0.000055 0.01 -176.29 |
|
385. D(C 29,C 24,C 23,H 67) -177.26 0.000048 -0.33 -177.59 |
|
386. D(C 29,C 24,C 23,C 22) 2.23 0.000018 -0.33 1.91 |
|
387. D(C 25,C 24,C 23,H 67) 0.86 0.000011 -0.31 0.55 |
|
388. D(C 25,C 24,C 23,C 22) -179.65 -0.000018 -0.30 -179.95 |
|
389. D(H 68,C 25,C 24,C 29) -179.61 0.000039 -0.06 -179.67 |
|
390. D(H 68,C 25,C 24,C 23) 2.27 0.000076 -0.09 2.18 |
|
391. D(C 26,C 25,C 24,C 29) 0.91 0.000074 -0.13 0.78 |
|
392. D(C 26,C 25,C 24,C 23) -177.21 0.000111 -0.16 -177.37 |
|
393. D(H 69,C 26,C 25,H 68) 0.61 -0.000012 -0.09 0.52 |
|
394. D(H 69,C 26,C 25,C 24) -179.92 -0.000047 -0.02 -179.95 |
|
395. D(C 27,C 26,C 25,H 68) -178.45 0.000018 -0.18 -178.63 |
|
396. D(C 27,C 26,C 25,C 24) 1.02 -0.000018 -0.11 0.90 |
|
397. D(C 28,C 27,C 26,H 69) 179.37 -0.000026 0.11 179.48 |
|
398. D(C 28,C 27,C 26,C 25) -1.55 -0.000056 0.20 -1.35 |
|
399. D(C 0,C 27,C 26,H 69) -2.22 -0.000163 0.73 -1.49 |
|
400. D(C 0,C 27,C 26,C 25) 176.86 -0.000193 0.82 177.68 |
|
401. D(C 28,C 27,C 0,H 43) 168.73 -0.000074 0.37 169.10 |
|
402. D(C 28,C 27,C 0,C 1) -12.08 0.000040 -0.10 -12.18 |
|
403. D(C 26,C 27,C 0,H 43) -9.68 0.000061 -0.25 -9.93 |
|
404. D(C 26,C 27,C 0,C 1) 169.52 0.000175 -0.72 168.80 |
|
405. D(C 33,C 28,C 27,C 26) 172.40 -0.000032 0.17 172.57 |
|
406. D(C 33,C 28,C 27,C 0) -6.04 0.000099 -0.43 -6.48 |
|
407. D(C 29,C 28,C 27,C 26) 0.11 0.000072 -0.03 0.08 |
|
408. D(C 29,C 28,C 27,C 0) -178.33 0.000203 -0.64 -178.97 |
|
409. D(C 30,C 29,C 28,C 33) 10.16 0.000039 -0.46 9.70 |
|
410. D(C 30,C 29,C 28,C 27) -177.59 -0.000051 -0.27 -177.86 |
|
411. D(C 24,C 29,C 28,C 33) -170.46 0.000074 -0.40 -170.86 |
|
412. D(C 24,C 29,C 28,C 27) 1.80 -0.000016 -0.21 1.59 |
|
413. D(C 30,C 29,C 24,C 25) 177.10 -0.000021 0.35 177.45 |
|
414. D(C 30,C 29,C 24,C 23) -4.72 -0.000057 0.37 -4.35 |
|
415. D(C 28,C 29,C 24,C 25) -2.29 -0.000056 0.29 -2.00 |
|
416. D(C 28,C 29,C 24,C 23) 175.89 -0.000092 0.31 176.20 |
|
417. D(C 42,C 30,C 29,C 28) -178.25 0.000057 0.06 -178.19 |
|
418. D(C 42,C 30,C 29,C 24) 2.37 0.000022 -0.00 2.37 |
|
419. D(C 31,C 30,C 29,C 28) 5.56 0.000032 -0.13 5.43 |
|
420. D(C 31,C 30,C 29,C 24) -173.82 -0.000003 -0.19 -174.01 |
|
421. D(C 34,C 31,C 30,C 42) -3.65 -0.000070 0.39 -3.26 |
|
422. D(C 34,C 31,C 30,C 29) 172.52 -0.000043 0.58 173.10 |
|
423. D(C 32,C 31,C 30,C 42) 177.66 -0.000096 0.26 177.92 |
|
424. D(C 32,C 31,C 30,C 29) -6.16 -0.000069 0.45 -5.72 |
|
425. D(C 33,C 32,C 31,C 34) 172.33 0.000004 -0.29 172.03 |
|
426. D(C 33,C 32,C 31,C 30) -9.00 0.000029 -0.16 -9.15 |
|
427. D(C 5,C 32,C 31,C 34) -2.82 0.000226 -0.29 -3.11 |
|
428. D(C 5,C 32,C 31,C 30) 175.86 0.000251 -0.16 175.70 |
|
429. D(C 33,C 32,C 5,C 6) -175.60 -0.000078 -0.30 -175.90 |
|
430. D(C 33,C 32,C 5,C 4) 7.37 -0.000010 0.21 7.58 |
|
431. D(C 31,C 32,C 5,C 6) -0.47 -0.000299 -0.28 -0.75 |
|
432. D(C 31,C 32,C 5,C 4) -177.50 -0.000231 0.23 -177.27 |
|
433. D(H 70,C 33,C 32,C 5) 83.42 -0.000042 -0.53 82.90 |
|
434. D(C 28,C 33,C 32,C 31) 23.29 0.000075 -0.42 22.87 |
|
435. D(C 28,C 33,C 32,C 5) -161.52 -0.000151 -0.41 -161.93 |
|
436. D(C 2,C 33,C 32,C 5) -32.43 0.000011 -0.35 -32.77 |
|
437. D(H 70,C 33,C 28,C 29) 91.93 -0.000163 0.83 92.76 |
|
438. D(H 70,C 33,C 28,C 27) -80.48 -0.000068 0.63 -79.85 |
|
439. D(C 32,C 33,C 28,C 29) -23.92 -0.000083 0.74 -23.18 |
|
440. D(C 32,C 33,C 28,C 27) 163.67 0.000013 0.54 164.22 |
|
441. D(C 2,C 33,C 28,C 29) -152.43 -0.000222 0.66 -151.77 |
|
442. D(C 2,C 33,C 28,C 27) 35.16 -0.000127 0.46 35.63 |
|
443. D(H 70,C 33,C 2,H 45) -172.20 -0.000019 0.16 -172.04 |
|
444. D(H 70,C 33,C 2,C 3) -54.80 0.000110 0.14 -54.67 |
|
445. D(H 70,C 33,C 2,C 1) 69.06 -0.000019 0.00 69.06 |
|
446. D(C 32,C 33,C 2,H 45) -56.80 -0.000078 0.12 -56.68 |
|
447. D(C 32,C 33,C 2,C 3) 60.60 0.000050 0.09 60.69 |
|
448. D(C 2,C 33,C 32,C 31) 152.39 0.000236 -0.36 152.02 |
|
449. D(C 32,C 33,C 2,C 1) -175.54 -0.000079 -0.04 -175.58 |
|
450. D(C 28,C 33,C 2,H 45) 73.43 0.000077 0.17 73.60 |
|
451. D(C 28,C 33,C 2,C 3) -169.17 0.000205 0.15 -169.02 |
|
452. D(H 70,C 33,C 32,C 31) -91.76 0.000184 -0.54 -92.30 |
|
453. D(C 28,C 33,C 2,C 1) -45.31 0.000076 0.01 -45.30 |
|
454. D(C 36,C 34,C 31,C 32) -175.25 -0.000006 0.12 -175.14 |
|
455. D(C 36,C 34,C 31,C 30) 6.05 -0.000028 -0.02 6.03 |
|
456. D(C 35,C 34,C 31,C 32) 3.71 -0.000026 0.15 3.86 |
|
457. D(C 35,C 34,C 31,C 30) -174.99 -0.000049 0.01 -174.98 |
|
458. D(C 10,C 35,C 34,C 31) 178.87 -0.000182 0.65 179.52 |
|
459. D(C 6,C 35,C 34,C 36) 177.61 -0.000122 0.60 178.21 |
|
460. D(C 6,C 35,C 34,C 31) -1.35 -0.000101 0.57 -0.78 |
|
461. D(C 34,C 35,C 10,C 11) 7.24 0.000121 -0.55 6.70 |
|
462. D(C 34,C 35,C 10,C 9) -172.14 0.000155 -0.77 -172.91 |
|
463. D(C 6,C 35,C 10,C 11) -172.53 0.000037 -0.46 -172.99 |
|
464. D(C 6,C 35,C 10,C 9) 8.09 0.000071 -0.68 7.41 |
|
465. D(C 34,C 35,C 6,C 7) -179.26 0.000185 -0.84 -180.11 |
|
466. D(C 34,C 35,C 6,C 5) -1.94 0.000032 -1.16 -3.10 |
|
467. D(C 10,C 35,C 6,C 7) 0.51 0.000269 -0.93 -0.43 |
|
468. D(C 10,C 35,C 34,C 36) -2.16 -0.000203 0.68 -1.48 |
|
469. D(C 10,C 35,C 6,C 5) 177.83 0.000116 -1.25 176.58 |
|
470. D(C 41,C 36,C 34,C 35) 177.21 0.000147 -0.47 176.75 |
|
471. D(C 41,C 36,C 34,C 31) -3.83 0.000126 -0.44 -4.27 |
|
472. D(C 37,C 36,C 34,C 35) -3.99 0.000091 -0.37 -4.35 |
|
473. D(C 37,C 36,C 34,C 31) 174.97 0.000070 -0.34 174.63 |
|
474. D(C 38,C 37,C 36,C 34) -179.49 0.000064 -0.17 -179.66 |
|
475. D(C 11,C 37,C 36,C 41) -176.00 0.000042 0.01 -175.99 |
|
476. D(C 11,C 37,C 36,C 34) 5.21 0.000098 -0.10 5.11 |
|
477. D(C 38,C 37,C 11,C 12) 1.83 0.000006 0.05 1.88 |
|
478. D(C 38,C 37,C 11,C 10) -175.40 -0.000147 0.31 -175.09 |
|
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000029 -0.02 177.04 |
|
480. D(C 38,C 37,C 36,C 41) -0.70 0.000008 -0.07 -0.77 |
|
481. D(C 36,C 37,C 11,C 10) -0.16 -0.000182 0.24 0.08 |
|
482. D(C 39,C 38,C 37,C 36) -3.08 0.000119 -0.46 -3.54 |
|
483. D(C 39,C 38,C 37,C 11) 172.14 0.000081 -0.53 171.62 |
|
484. D(C 14,C 38,C 37,C 36) 178.16 0.000129 -0.48 177.68 |
|
485. D(C 14,C 38,C 37,C 11) -6.62 0.000091 -0.55 -7.17 |
|
486. D(C 39,C 38,C 14,C 15) -2.38 0.000124 -0.57 -2.96 |
|
487. D(C 39,C 38,C 14,C 13) 175.34 0.000193 -1.09 174.25 |
|
488. D(C 37,C 38,C 14,C 15) 176.39 0.000113 -0.55 175.84 |
|
489. D(C 37,C 38,C 14,C 13) -5.89 0.000183 -1.07 -6.95 |
|
490. D(C 40,C 39,C 38,C 14) -175.18 -0.000161 0.64 -174.54 |
|
491. D(C 17,C 39,C 38,C 37) -172.65 -0.000095 0.45 -172.20 |
|
492. D(C 17,C 39,C 38,C 14) 6.14 -0.000107 0.47 6.61 |
|
493. D(C 40,C 39,C 17,C 18) -7.35 0.000043 -0.12 -7.47 |
|
494. D(C 40,C 39,C 17,C 16) 176.07 0.000064 -0.18 175.89 |
|
495. D(C 38,C 39,C 17,C 18) 171.33 -0.000012 0.05 171.38 |
|
496. D(C 40,C 39,C 38,C 37) 6.04 -0.000150 0.62 6.65 |
|
497. D(C 38,C 39,C 17,C 16) -5.25 0.000010 -0.01 -5.26 |
|
498. D(C 41,C 40,C 20,C 21) -7.11 -0.000059 0.31 -6.80 |
|
499. D(C 41,C 40,C 20,C 19) 169.67 -0.000041 0.17 169.84 |
|
500. D(C 39,C 40,C 20,C 21) 174.57 -0.000095 0.43 175.00 |
|
501. D(C 39,C 40,C 20,C 19) -8.65 -0.000076 0.29 -8.35 |
|
502. D(C 41,C 40,C 39,C 38) -5.24 0.000051 -0.25 -5.49 |
|
503. D(C 41,C 40,C 39,C 17) 173.44 -0.000004 -0.09 173.36 |
|
504. D(C 20,C 40,C 39,C 38) 173.07 0.000086 -0.37 172.70 |
|
505. D(C 20,C 40,C 39,C 17) -8.24 0.000031 -0.21 -8.45 |
|
506. D(C 42,C 41,C 40,C 39) -177.41 0.000049 -0.26 -177.67 |
|
507. D(C 42,C 41,C 40,C 20) 4.27 0.000015 -0.14 4.13 |
|
508. D(C 36,C 41,C 40,C 39) 1.45 0.000077 -0.27 1.18 |
|
509. D(C 36,C 41,C 40,C 20) -176.87 0.000042 -0.15 -177.02 |
|
510. D(C 42,C 41,C 36,C 37) -179.62 -0.000079 0.42 -179.20 |
|
511. D(C 42,C 41,C 36,C 34) -0.82 -0.000135 0.52 -0.30 |
|
512. D(C 40,C 41,C 36,C 37) 1.51 -0.000107 0.44 1.95 |
|
513. D(C 40,C 41,C 36,C 34) -179.69 -0.000163 0.54 -179.15 |
|
514. D(C 30,C 42,C 41,C 36) 3.21 0.000041 -0.15 3.06 |
|
515. D(C 22,C 42,C 41,C 40) 2.47 0.000052 -0.24 2.23 |
|
516. D(C 22,C 42,C 41,C 36) -176.40 0.000025 -0.23 -176.63 |
|
517. D(C 41,C 42,C 30,C 31) -0.97 0.000059 -0.31 -1.28 |
|
518. D(C 41,C 42,C 30,C 29) -177.17 0.000032 -0.50 -177.66 |
|
519. D(C 22,C 42,C 30,C 31) 178.64 0.000075 -0.23 178.41 |
|
520. D(C 22,C 42,C 30,C 29) 2.44 0.000048 -0.42 2.02 |
|
521. D(C 41,C 42,C 22,C 23) 174.68 -0.000069 0.55 175.23 |
|
522. D(C 41,C 42,C 22,C 21) -6.42 -0.000072 0.45 -5.97 |
|
523. D(C 30,C 42,C 22,C 23) -4.93 -0.000086 0.47 -4.46 |
|
524. D(C 30,C 42,C 41,C 40) -177.92 0.000069 -0.16 -178.08 |
|
525. D(C 30,C 42,C 22,C 21) 173.96 -0.000089 0.37 174.34 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 59 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.943476 -2.536493 4.512081 |
|
C 5.821774 -2.085416 3.265117 |
|
C 6.944728 -1.364269 2.579656 |
|
C 6.957390 -1.558319 1.068615 |
|
C 8.025872 -0.667749 0.439338 |
|
C 9.327257 -0.583224 1.204676 |
|
C 10.410244 0.064519 0.624642 |
|
C 10.326253 0.627368 -0.766260 |
|
C 11.220219 1.851498 -0.885110 |
|
C 12.661510 1.449960 -0.617061 |
|
C 12.796659 0.750804 0.708198 |
|
C 14.018921 0.697132 1.336439 |
|
C 15.219973 1.278186 0.638407 |
|
C 16.579114 0.911275 1.232654 |
|
C 16.565144 0.628191 2.704215 |
|
C 17.733590 0.735060 3.423759 |
|
C 17.761448 0.466427 4.790419 |
|
C 16.634318 0.018514 5.435857 |
|
C 16.620194 -0.199374 6.920664 |
|
C 15.729700 -1.379267 7.288074 |
|
C 14.372517 -1.245091 6.662972 |
|
C 13.250787 -1.671350 7.299625 |
|
C 11.981972 -1.670667 6.660783 |
|
C 10.829717 -2.063679 7.324822 |
|
C 9.599873 -2.132594 6.666849 |
|
C 8.412406 -2.529985 7.325387 |
|
C 7.237078 -2.639016 6.644977 |
|
C 7.177506 -2.376256 5.259676 |
|
C 8.322377 -1.976774 4.594650 |
|
C 9.541406 -1.830711 5.276389 |
|
C 10.698875 -1.378176 4.598765 |
|
C 10.616760 -0.949442 3.226960 |
|
C 9.429478 -1.082608 2.508274 |
|
C 8.291404 -1.862930 3.100212 |
|
C 11.750349 -0.364454 2.615361 |
|
C 11.645732 0.155921 1.303806 |
|
C 12.991802 -0.316239 3.298990 |
|
C 14.137197 0.162964 2.644037 |
|
C 15.388239 0.200260 3.342978 |
|
C 15.444679 -0.173357 4.704393 |
|
C 14.287616 -0.721104 5.338981 |
|
C 13.075411 -0.778616 4.646310 |
|
C 11.909807 -1.277242 5.291113 |
|
H 5.117128 -3.018863 5.015112 |
|
H 4.889821 -2.169822 2.724311 |
|
H 6.843782 -0.289062 2.794569 |
|
H 5.984925 -1.312874 0.635213 |
|
H 7.163005 -2.608839 0.848266 |
|
H 7.625263 0.350727 0.369660 |
|
H 8.218920 -1.011558 -0.579419 |
|
H 9.303113 0.894559 -1.026492 |
|
H 10.663793 -0.134705 -1.478079 |
|
H 11.129062 2.294989 -1.878855 |
|
H 10.909911 2.597968 -0.150102 |
|
H 13.017294 0.794703 -1.420346 |
|
H 13.288290 2.344306 -0.624900 |
|
H 15.115146 2.369427 0.629043 |
|
H 15.201727 0.951544 -0.404486 |
|
H 16.976257 0.025498 0.724005 |
|
H 17.283665 1.724357 1.039312 |
|
H 18.638726 1.054300 2.926181 |
|
H 18.678591 0.609889 5.344104 |
|
H 16.230726 0.707526 7.397967 |
|
H 17.635496 -0.357452 7.289915 |
|
H 16.187200 -2.301383 6.910705 |
|
H 15.641160 -1.472403 8.372205 |
|
H 13.309603 -2.047955 8.311783 |
|
H 10.884142 -2.330292 8.371283 |
|
H 8.459774 -2.753039 8.381826 |
|
H 6.333673 -2.942425 7.155301 |
|
H 8.407723 -2.902305 2.734630 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.231541 -4.793277 8.526598 |
|
1 C 6.0000 0 12.011 11.001558 -3.940865 6.170177 |
|
2 C 6.0000 0 12.011 13.123634 -2.578095 4.874844 |
|
3 C 6.0000 0 12.011 13.147562 -2.944795 2.019389 |
|
4 C 6.0000 0 12.011 15.166700 -1.261863 0.830229 |
|
5 C 6.0000 0 12.011 17.625962 -1.102133 2.276507 |
|
6 C 6.0000 0 12.011 19.672511 0.121924 1.180402 |
|
7 C 6.0000 0 12.011 19.513789 1.185554 -1.448021 |
|
8 C 6.0000 0 12.011 21.203141 3.498825 -1.672615 |
|
9 C 6.0000 0 12.011 23.926786 2.740028 -1.166076 |
|
10 C 6.0000 0 12.011 24.182181 1.418815 1.338301 |
|
11 C 6.0000 0 12.011 26.491922 1.317389 2.525504 |
|
12 C 6.0000 0 12.011 28.761580 2.415422 1.206414 |
|
13 C 6.0000 0 12.011 31.329985 1.722060 2.329379 |
|
14 C 6.0000 0 12.011 31.303585 1.187108 5.110225 |
|
15 C 6.0000 0 12.011 33.511628 1.389062 6.469966 |
|
16 C 6.0000 0 12.011 33.564272 0.881420 9.052579 |
|
17 C 6.0000 0 12.011 31.434306 0.034987 10.272281 |
|
18 C 6.0000 0 12.011 31.407615 -0.376763 13.078159 |
|
19 C 6.0000 0 12.011 29.724826 -2.606436 13.772463 |
|
20 C 6.0000 0 12.011 27.160120 -2.352881 12.591192 |
|
21 C 6.0000 0 12.011 25.040358 -3.158394 13.794292 |
|
22 C 6.0000 0 12.011 22.642645 -3.157103 12.587055 |
|
23 C 6.0000 0 12.011 20.465200 -3.899789 13.841908 |
|
24 C 6.0000 0 12.011 18.141132 -4.030019 12.598518 |
|
25 C 6.0000 0 12.011 15.897144 -4.780979 13.842975 |
|
26 C 6.0000 0 12.011 13.676095 -4.987018 12.557188 |
|
27 C 6.0000 0 12.011 13.563521 -4.490473 9.939346 |
|
28 C 6.0000 0 12.011 15.727014 -3.735561 8.682630 |
|
29 C 6.0000 0 12.011 18.030644 -3.459543 9.970931 |
|
30 C 6.0000 0 12.011 20.217944 -2.604374 8.690405 |
|
31 C 6.0000 0 12.011 20.062770 -1.794186 6.098071 |
|
32 C 6.0000 0 12.011 17.819130 -2.045833 4.739951 |
|
33 C 6.0000 0 12.011 15.668483 -3.520428 5.858552 |
|
34 C 6.0000 0 12.011 22.204941 -0.688719 4.942316 |
|
35 C 6.0000 0 12.011 22.007244 0.294648 2.463836 |
|
36 C 6.0000 0 12.011 24.550947 -0.597605 6.234187 |
|
37 C 6.0000 0 12.011 26.715431 0.307957 4.996506 |
|
38 C 6.0000 0 12.011 29.079557 0.378436 6.317313 |
|
39 C 6.0000 0 12.011 29.186213 -0.327598 8.890015 |
|
40 C 6.0000 0 12.011 26.999681 -1.362690 10.089213 |
|
41 C 6.0000 0 12.011 24.708946 -1.471372 8.780254 |
|
42 C 6.0000 0 12.011 22.506274 -2.413638 9.998755 |
|
43 H 1.0000 0 1.008 9.669971 -5.704825 9.477188 |
|
44 H 1.0000 0 1.008 9.240422 -4.100369 5.148202 |
|
45 H 1.0000 0 1.008 12.932873 -0.546247 5.280970 |
|
46 H 1.0000 0 1.008 11.309870 -2.480972 1.200379 |
|
47 H 1.0000 0 1.008 13.536119 -4.929991 1.602991 |
|
48 H 1.0000 0 1.008 14.409659 0.662777 0.698556 |
|
49 H 1.0000 0 1.008 15.531509 -1.911567 -1.094943 |
|
50 H 1.0000 0 1.008 17.580336 1.690471 -1.939788 |
|
51 H 1.0000 0 1.008 20.151648 -0.254556 -2.793165 |
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52 H 1.0000 0 1.008 21.030880 4.336902 -3.550521 |
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53 H 1.0000 0 1.008 20.616744 4.909447 -0.283652 |
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54 H 1.0000 0 1.008 24.599121 1.501770 -2.684065 |
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55 H 1.0000 0 1.008 25.111229 4.430097 -1.180890 |
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56 H 1.0000 0 1.008 28.563487 4.477569 1.188719 |
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57 H 1.0000 0 1.008 28.727102 1.798157 -0.764369 |
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58 H 1.0000 0 1.008 32.080477 0.048185 1.368170 |
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59 H 1.0000 0 1.008 32.661393 3.258562 1.964015 |
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60 H 1.0000 0 1.008 35.222088 1.992339 5.529680 |
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61 H 1.0000 0 1.008 35.297422 1.152523 10.098893 |
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62 H 1.0000 0 1.008 30.671627 1.337031 13.980132 |
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63 H 1.0000 0 1.008 33.326258 -0.675487 13.775943 |
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64 H 1.0000 0 1.008 30.589375 -4.348984 13.059339 |
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65 H 1.0000 0 1.008 29.557510 -2.782439 15.821174 |
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66 H 1.0000 0 1.008 25.151505 -3.870073 15.706994 |
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67 H 1.0000 0 1.008 20.568048 -4.403614 15.819432 |
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68 H 1.0000 0 1.008 15.986656 -5.202490 15.839357 |
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69 H 1.0000 0 1.008 11.968907 -5.560377 13.521559 |
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70 H 1.0000 0 1.008 15.888293 -5.484562 5.167703 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:42:00.137 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.25853847850876 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.5126432 -0.108513E+03 0.823E-02 1.50 0.0 T |
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2 -108.5126440 -0.829120E-06 0.484E-02 1.50 1.0 T |
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3 -108.5126431 0.848650E-06 0.412E-03 1.50 2.9 T |
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4 -108.5126443 -0.119726E-05 0.118E-03 1.50 10.0 T |
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5 -108.5126444 -0.327583E-07 0.683E-04 1.50 17.4 T |
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6 -108.5126444 -0.888350E-08 0.338E-04 1.50 35.1 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6499564 -17.6862 |
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... ... ... ... |
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94 2.0000 -0.3839816 -10.4487 |
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95 2.0000 -0.3826141 -10.4115 |
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96 2.0000 -0.3819810 -10.3942 |
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97 2.0000 -0.3732912 -10.1578 |
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98 2.0000 -0.3670040 -9.9867 |
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99 2.0000 -0.3627112 -9.8699 |
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100 2.0000 -0.3343575 -9.0983 (HOMO) |
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101 -0.2791708 -7.5966 (LUMO) |
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102 -0.2452285 -6.6730 |
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103 -0.2391964 -6.5089 |
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104 -0.2281280 -6.2077 |
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105 -0.2188193 -5.9544 |
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... ... ... |
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200 0.7616245 20.7249 |
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------------------------------------------------------------- |
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HL-Gap 0.0551868 Eh 1.5017 eV |
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Fermi-level -0.3067642 Eh -8.3475 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.141 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.456%) |
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Dispersion ... 0 min, 0.002 sec ( 1.134%) |
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classical contributions ... 0 min, 0.000 sec ( 0.249%) |
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integral evaluation ... 0 min, 0.021 sec ( 14.608%) |
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iterations ... 0 min, 0.044 sec ( 31.117%) |
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molecular gradient ... 0 min, 0.073 sec ( 51.848%) |
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printout ... 0 min, 0.001 sec ( 0.578%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.581398218975 Eh :: |
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:: gradient norm 0.005418426327 Eh/a0 :: |
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:: HOMO-LUMO gap 1.501708794005 eV :: |
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::.................................................:: |
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:: SCC energy -108.512644388535 Eh :: |
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:: -> isotropic ES 0.005586385537 Eh :: |
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:: -> anisotropic ES 0.012037177474 Eh :: |
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:: -> anisotropic XC 0.046689612022 Eh :: |
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:: -> dispersion -0.113046210385 Eh :: |
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:: repulsion energy 1.931546461866 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.581398218975 Eh | |
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| GRADIENT NORM 0.005418426327 Eh/α | |
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| HOMO-LUMO GAP 1.501708794005 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:42:00.310 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.173 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.172 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.142 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.141 sec |
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* ratio c/w: 0.994 speedup |
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|
|
|
|
------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.581398218970 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.581398219 Eh |
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Current gradient norm .... 0.005418426 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.779913357 |
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Lowest eigenvalues of augmented Hessian: |
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-0.002408953 0.003588062 0.006538946 0.014126414 0.015399188 |
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Length of the computed step .... 0.802509008 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.002409 |
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iter: 1 x= -0.003985 g= 351.544699 f(x)= 0.554021 |
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iter: 2 x= -0.005861 g= 120.000388 f(x)= 0.225140 |
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iter: 3 x= -0.007558 g= 47.891325 f(x)= 0.081250 |
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iter: 4 x= -0.008428 g= 25.223143 f(x)= 0.021951 |
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iter: 5 x= -0.008579 g= 19.021350 f(x)= 0.002868 |
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iter: 6 x= -0.008582 g= 18.160988 f(x)= 0.000066 |
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iter: 7 x= -0.008582 g= 18.141041 f(x)= 0.000000 |
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iter: 8 x= -0.008582 g= 18.141030 f(x)= 0.000000 |
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The output lambda is .... -0.008582 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0405917816 RMS(Int)= 0.3876282885 |
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Iter 1: RMS(Cart)= 0.0007586008 RMS(Int)= 0.0003419901 |
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Iter 2: RMS(Cart)= 0.0000367148 RMS(Int)= 0.0000195108 |
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Iter 3: RMS(Cart)= 0.0000020241 RMS(Int)= 0.0000010855 |
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Iter 4: RMS(Cart)= 0.0000001119 RMS(Int)= 0.0000000687 |
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Iter 5: RMS(Cart)= 0.0000000068 RMS(Int)= 0.0000000040 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0009262640 0.0000050000 NO |
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RMS gradient 0.0001570476 0.0001000000 NO |
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MAX gradient 0.0007470041 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0708703310 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0009 Max(Angles) 0.41 |
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Max(Dihed) 4.06 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
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|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000036 -0.0000 1.3316 |
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2. B(C 2,C 1) 1.5003 -0.000038 -0.0002 1.5001 |
|
3. B(C 3,C 2) 1.5235 -0.000004 0.0002 1.5237 |
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4. B(C 4,C 3) 1.5267 -0.000102 0.0002 1.5269 |
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5. B(C 5,C 4) 1.5121 0.000132 -0.0004 1.5117 |
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6. B(C 6,C 5) 1.3888 0.000055 0.0008 1.3896 |
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7. B(C 7,C 6) 1.5028 0.000066 -0.0001 1.5027 |
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8. B(C 8,C 7) 1.5205 -0.000030 -0.0002 1.5203 |
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9. B(C 9,C 8) 1.5200 -0.000083 0.0000 1.5201 |
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10. B(C 10,C 9) 1.5045 -0.000154 -0.0001 1.5043 |
|
11. B(C 11,C 10) 1.3753 0.000350 -0.0002 1.3752 |
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12. B(C 12,C 11) 1.5058 0.000018 0.0002 1.5060 |
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13. B(C 13,C 12) 1.5281 0.000067 -0.0009 1.5272 |
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14. B(C 14,C 13) 1.4986 -0.000002 -0.0003 1.4983 |
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15. B(C 15,C 14) 1.3764 0.000201 -0.0003 1.3760 |
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16. B(C 16,C 15) 1.3931 -0.000052 0.0004 1.3935 |
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17. B(C 17,C 16) 1.3739 0.000207 -0.0001 1.3738 |
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18. B(C 18,C 17) 1.5008 0.000007 0.0000 1.5008 |
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19. B(C 19,C 18) 1.5232 -0.000014 0.0002 1.5234 |
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20. B(C 20,C 19) 1.5002 0.000020 0.0001 1.5003 |
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21. B(C 21,C 20) 1.3584 0.000118 -0.0000 1.3584 |
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22. B(C 22,C 21) 1.4206 -0.000012 0.0000 1.4206 |
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23. B(C 23,C 22) 1.3868 0.000039 0.0001 1.3868 |
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24. B(C 24,C 23) 1.3965 -0.000018 0.0000 1.3965 |
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25. B(C 25,C 24) 1.4148 -0.000006 -0.0001 1.4147 |
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26. B(C 26,C 25) 1.3624 -0.000020 -0.0000 1.3624 |
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27. B(C 27,C 26) 1.4113 0.000006 -0.0000 1.4112 |
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28. B(C 27,C 0) 1.4517 0.000047 -0.0002 1.4515 |
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29. B(C 28,C 27) 1.3830 0.000032 0.0001 1.3831 |
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30. B(C 29,C 28) 1.4043 0.000001 -0.0002 1.4041 |
|
31. B(C 29,C 24) 1.4241 0.000055 0.0001 1.4242 |
|
32. B(C 30,C 29) 1.4155 -0.000023 -0.0000 1.4155 |
|
33. B(C 31,C 30) 1.4396 0.000065 -0.0002 1.4394 |
|
34. B(C 32,C 31) 1.3942 0.000070 0.0001 1.3944 |
|
35. B(C 32,C 5) 1.3997 0.000373 -0.0005 1.3992 |
|
36. B(C 33,C 32) 1.5015 -0.000064 -0.0000 1.5015 |
|
37. B(C 33,C 28) 1.4991 0.000019 0.0004 1.4995 |
|
38. B(C 33,C 2) 1.5275 -0.000087 0.0003 1.5278 |
|
39. B(C 34,C 31) 1.4147 -0.000269 -0.0000 1.4146 |
|
40. B(C 35,C 34) 1.4149 0.000111 0.0004 1.4153 |
|
41. B(C 35,C 10) 1.4259 -0.000231 -0.0000 1.4259 |
|
42. B(C 35,C 6) 1.4128 0.000400 -0.0004 1.4124 |
|
43. B(C 36,C 34) 1.4181 -0.000000 -0.0003 1.4178 |
|
44. B(C 37,C 36) 1.4038 -0.000016 -0.0002 1.4035 |
|
45. B(C 37,C 11) 1.4174 -0.000172 0.0000 1.4175 |
|
46. B(C 38,C 37) 1.4335 0.000108 -0.0001 1.4334 |
|
47. B(C 38,C 14) 1.4058 -0.000333 0.0003 1.4061 |
|
48. B(C 39,C 38) 1.4129 -0.000039 -0.0005 1.4124 |
|
49. B(C 39,C 17) 1.4096 -0.000198 0.0001 1.4097 |
|
50. B(C 40,C 39) 1.4288 0.000007 0.0000 1.4289 |
|
51. B(C 40,C 20) 1.4264 -0.000059 -0.0001 1.4263 |
|
52. B(C 41,C 40) 1.3973 -0.000019 -0.0000 1.3973 |
|
53. B(C 41,C 36) 1.4269 0.000033 0.0001 1.4270 |
|
54. B(C 42,C 41) 1.4223 -0.000091 0.0001 1.4224 |
|
55. B(C 42,C 30) 1.3985 0.000005 0.0002 1.3987 |
|
56. B(C 42,C 22) 1.4269 0.000006 -0.0001 1.4268 |
|
57. B(H 43,C 0) 1.0810 0.000000 0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0808 0.000013 0.0000 1.0808 |
|
59. B(H 45,C 2) 1.1011 -0.000026 0.0001 1.1012 |
|
60. B(H 46,C 3) 1.0926 0.000011 0.0001 1.0927 |
|
61. B(H 47,C 3) 1.0929 -0.000019 -0.0001 1.0928 |
|
62. B(H 48,C 4) 1.0966 0.000011 -0.0002 1.0964 |
|
63. B(H 49,C 4) 1.0924 0.000004 0.0003 1.0927 |
|
64. B(H 50,C 7) 1.0890 -0.000009 0.0006 1.0896 |
|
65. B(H 51,C 7) 1.0961 -0.000013 -0.0001 1.0959 |
|
66. B(H 52,C 8) 1.0920 0.000017 0.0001 1.0921 |
|
67. B(H 53,C 8) 1.0926 -0.000017 0.0000 1.0926 |
|
68. B(H 54,C 9) 1.0960 -0.000001 0.0001 1.0961 |
|
69. B(H 55,C 9) 1.0921 0.000056 -0.0003 1.0918 |
|
70. B(H 56,C 12) 1.0963 0.000001 0.0002 1.0965 |
|
71. B(H 57,C 12) 1.0930 0.000030 -0.0003 1.0927 |
|
72. B(H 58,C 13) 1.0959 -0.000011 0.0002 1.0961 |
|
73. B(H 59,C 13) 1.0931 0.000008 -0.0001 1.0930 |
|
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0809 -0.000003 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0963 0.000007 -0.0001 1.0963 |
|
77. B(H 63,C 18) 1.0919 0.000005 -0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0964 -0.000002 0.0000 1.0964 |
|
79. B(H 65,C 19) 1.0917 0.000003 -0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000008 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 0.000003 -0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0808 0.000004 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 -0.000002 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1079 0.000073 -0.0002 1.1077 |
|
85. A(C 1,C 0,C 27) 121.50 0.000044 -0.03 121.48 |
|
86. A(C 27,C 0,H 43) 117.35 0.000014 0.02 117.37 |
|
87. A(C 1,C 0,H 43) 121.13 -0.000056 0.00 121.14 |
|
88. A(C 0,C 1,C 2) 121.48 0.000030 0.03 121.51 |
|
89. A(C 0,C 1,H 44) 121.39 -0.000029 -0.01 121.38 |
|
90. A(C 2,C 1,H 44) 117.02 -0.000000 -0.02 117.00 |
|
91. A(C 33,C 2,H 45) 109.46 0.000064 0.06 109.52 |
|
92. A(C 3,C 2,C 33) 106.80 0.000033 0.04 106.84 |
|
93. A(C 1,C 2,H 45) 108.15 -0.000006 0.03 108.18 |
|
94. A(C 1,C 2,C 33) 110.32 -0.000026 0.02 110.34 |
|
95. A(C 1,C 2,C 3) 113.46 -0.000088 -0.05 113.42 |
|
96. A(C 3,C 2,H 45) 108.59 0.000029 -0.10 108.49 |
|
97. A(C 2,C 3,C 4) 109.90 -0.000083 0.07 109.96 |
|
98. A(C 4,C 3,H 46) 109.17 0.000009 -0.03 109.14 |
|
99. A(C 2,C 3,H 47) 108.90 0.000030 0.08 108.98 |
|
100. A(C 4,C 3,H 47) 110.24 0.000030 0.04 110.27 |
|
101. A(C 2,C 3,H 46) 110.94 0.000037 -0.14 110.80 |
|
102. A(H 46,C 3,H 47) 107.66 -0.000021 -0.01 107.65 |
|
103. A(C 3,C 4,H 48) 108.20 -0.000105 0.05 108.25 |
|
104. A(C 3,C 4,H 49) 108.93 0.000000 -0.02 108.92 |
|
105. A(C 5,C 4,H 48) 107.14 -0.000122 0.15 107.29 |
|
106. A(C 3,C 4,C 5) 115.23 0.000194 0.03 115.27 |
|
107. A(H 48,C 4,H 49) 107.31 -0.000005 -0.03 107.29 |
|
108. A(C 5,C 4,H 49) 109.73 0.000020 -0.19 109.53 |
|
109. A(C 4,C 5,C 6) 119.06 0.000231 -0.13 118.93 |
|
110. A(C 4,C 5,C 32) 120.95 -0.000233 0.07 121.02 |
|
111. A(C 6,C 5,C 32) 119.89 -0.000008 0.03 119.92 |
|
112. A(C 7,C 6,C 35) 118.01 -0.000257 0.33 118.34 |
|
113. A(C 5,C 6,C 35) 120.75 0.000023 -0.06 120.69 |
|
114. A(C 5,C 6,C 7) 121.17 0.000223 -0.29 120.88 |
|
115. A(C 6,C 7,H 51) 108.87 -0.000061 0.18 109.05 |
|
116. A(C 8,C 7,H 50) 109.64 -0.000023 -0.25 109.39 |
|
117. A(C 6,C 7,H 50) 111.44 0.000081 -0.37 111.07 |
|
118. A(C 6,C 7,C 8) 109.94 0.000026 0.30 110.24 |
|
119. A(H 50,C 7,H 51) 107.74 -0.000013 -0.03 107.72 |
|
120. A(C 8,C 7,H 51) 109.14 -0.000013 0.18 109.33 |
|
121. A(C 7,C 8,C 9) 109.33 -0.000102 0.24 109.57 |
|
122. A(C 9,C 8,H 52) 110.30 -0.000056 -0.08 110.22 |
|
123. A(C 7,C 8,H 52) 110.43 0.000070 -0.10 110.33 |
|
124. A(C 9,C 8,H 53) 109.34 0.000125 0.00 109.34 |
|
125. A(H 52,C 8,H 53) 108.12 -0.000027 -0.03 108.09 |
|
126. A(C 7,C 8,H 53) 109.30 -0.000007 -0.04 109.25 |
|
127. A(C 8,C 9,H 55) 109.06 0.000008 -0.04 109.03 |
|
128. A(C 10,C 9,H 55) 109.59 -0.000096 0.15 109.74 |
|
129. A(C 8,C 9,C 10) 111.30 0.000078 -0.05 111.25 |
|
130. A(C 10,C 9,H 54) 109.79 0.000042 -0.10 109.70 |
|
131. A(C 8,C 9,H 54) 109.66 0.000022 -0.06 109.61 |
|
132. A(H 54,C 9,H 55) 107.34 -0.000059 0.10 107.44 |
|
133. A(C 11,C 10,C 35) 120.68 -0.000115 0.01 120.69 |
|
134. A(C 9,C 10,C 35) 119.30 0.000070 -0.07 119.23 |
|
135. A(C 9,C 10,C 11) 120.02 0.000044 0.06 120.08 |
|
136. A(C 10,C 11,C 37) 120.68 0.000014 -0.04 120.64 |
|
137. A(C 12,C 11,C 37) 120.43 0.000173 -0.21 120.22 |
|
138. A(C 10,C 11,C 12) 118.82 -0.000180 0.23 119.05 |
|
139. A(H 56,C 12,H 57) 106.72 -0.000119 0.18 106.90 |
|
140. A(C 13,C 12,H 57) 108.31 0.000153 -0.11 108.20 |
|
141. A(C 11,C 12,C 13) 115.88 0.000026 -0.39 115.49 |
|
142. A(C 11,C 12,H 57) 108.28 -0.000113 0.27 108.56 |
|
143. A(C 13,C 12,H 56) 109.11 0.000072 0.06 109.17 |
|
144. A(C 11,C 12,H 56) 108.17 -0.000034 0.03 108.20 |
|
145. A(C 12,C 13,C 14) 114.77 -0.000099 -0.38 114.39 |
|
146. A(H 58,C 13,H 59) 106.59 -0.000124 0.13 106.72 |
|
147. A(C 12,C 13,H 59) 109.02 0.000118 0.04 109.06 |
|
148. A(C 14,C 13,H 59) 108.67 -0.000048 0.31 108.98 |
|
149. A(C 14,C 13,H 58) 107.85 0.000001 0.00 107.85 |
|
150. A(C 12,C 13,H 58) 109.63 0.000146 -0.07 109.56 |
|
151. A(C 13,C 14,C 15) 119.39 -0.000343 0.40 119.79 |
|
152. A(C 15,C 14,C 38) 119.79 0.000030 -0.00 119.79 |
|
153. A(C 13,C 14,C 38) 120.76 0.000316 -0.41 120.35 |
|
154. A(C 14,C 15,C 16) 120.99 -0.000041 -0.03 120.96 |
|
155. A(C 16,C 15,H 60) 119.45 0.000056 0.00 119.45 |
|
156. A(C 14,C 15,H 60) 119.54 -0.000015 0.03 119.58 |
|
157. A(C 15,C 16,H 61) 119.60 0.000049 -0.01 119.59 |
|
158. A(C 17,C 16,H 61) 119.92 0.000020 -0.01 119.91 |
|
159. A(C 15,C 16,C 17) 120.49 -0.000069 0.02 120.50 |
|
160. A(C 18,C 17,C 39) 119.06 0.000106 -0.11 118.95 |
|
161. A(C 16,C 17,C 39) 119.53 -0.000005 -0.01 119.53 |
|
162. A(C 16,C 17,C 18) 121.32 -0.000102 0.12 121.44 |
|
163. A(C 19,C 18,H 62) 109.15 0.000043 0.01 109.16 |
|
164. A(C 19,C 18,H 63) 110.48 0.000023 -0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.63 -0.000026 0.03 107.66 |
|
166. A(C 17,C 18,H 63) 110.29 0.000020 0.02 110.32 |
|
167. A(C 17,C 18,H 62) 108.30 -0.000041 0.04 108.34 |
|
168. A(C 17,C 18,C 19) 110.89 -0.000021 -0.09 110.80 |
|
169. A(C 20,C 19,H 65) 110.37 0.000034 0.01 110.37 |
|
170. A(C 20,C 19,H 64) 108.02 -0.000020 -0.02 108.00 |
|
171. A(C 18,C 19,C 20) 111.04 -0.000062 0.02 111.06 |
|
172. A(C 18,C 19,H 64) 108.94 0.000059 -0.06 108.88 |
|
173. A(H 64,C 19,H 65) 107.69 -0.000017 0.01 107.70 |
|
174. A(C 18,C 19,H 65) 110.67 0.000008 0.04 110.71 |
|
175. A(C 19,C 20,C 21) 121.58 -0.000029 0.04 121.62 |
|
176. A(C 21,C 20,C 40) 120.07 -0.000043 -0.01 120.06 |
|
177. A(C 19,C 20,C 40) 118.26 0.000073 -0.04 118.22 |
|
178. A(C 20,C 21,C 22) 121.78 -0.000036 0.01 121.79 |
|
179. A(C 22,C 21,H 66) 118.01 0.000045 -0.02 117.99 |
|
180. A(C 20,C 21,H 66) 120.20 -0.000009 0.01 120.21 |
|
181. A(C 21,C 22,C 23) 121.78 -0.000048 -0.02 121.76 |
|
182. A(C 23,C 22,C 42) 119.72 0.000003 -0.01 119.71 |
|
183. A(C 21,C 22,C 42) 118.49 0.000045 0.03 118.52 |
|
184. A(C 22,C 23,C 24) 121.34 -0.000021 -0.00 121.34 |
|
185. A(C 24,C 23,H 67) 119.22 0.000013 0.01 119.23 |
|
186. A(C 22,C 23,H 67) 119.44 0.000008 -0.00 119.44 |
|
187. A(C 23,C 24,C 29) 119.06 -0.000006 0.03 119.09 |
|
188. A(C 23,C 24,C 25) 122.26 -0.000083 -0.04 122.21 |
|
189. A(C 25,C 24,C 29) 118.66 0.000088 0.02 118.67 |
|
190. A(C 24,C 25,C 26) 120.94 0.000027 0.01 120.94 |
|
191. A(C 26,C 25,H 68) 120.63 -0.000038 0.02 120.65 |
|
192. A(C 24,C 25,H 68) 118.44 0.000011 -0.03 118.41 |
|
193. A(C 25,C 26,C 27) 120.78 -0.000060 -0.02 120.76 |
|
194. A(C 27,C 26,H 69) 118.71 0.000056 -0.00 118.71 |
|
195. A(C 25,C 26,H 69) 120.51 0.000004 0.03 120.53 |
|
196. A(C 26,C 27,C 28) 119.40 0.000002 0.02 119.42 |
|
197. A(C 0,C 27,C 28) 119.21 -0.000067 0.02 119.23 |
|
198. A(C 0,C 27,C 26) 121.39 0.000064 -0.04 121.35 |
|
199. A(C 29,C 28,C 33) 119.60 -0.000117 0.11 119.71 |
|
200. A(C 27,C 28,C 33) 118.96 0.000002 -0.08 118.88 |
|
201. A(C 27,C 28,C 29) 121.01 0.000105 0.00 121.01 |
|
202. A(C 28,C 29,C 30) 120.71 0.000132 0.02 120.73 |
|
203. A(C 24,C 29,C 30) 120.11 0.000031 -0.01 120.10 |
|
204. A(C 24,C 29,C 28) 119.18 -0.000163 -0.02 119.17 |
|
205. A(C 31,C 30,C 42) 119.98 0.000018 0.03 120.00 |
|
206. A(C 29,C 30,C 42) 119.61 -0.000037 -0.01 119.60 |
|
207. A(C 29,C 30,C 31) 120.31 0.000022 -0.02 120.29 |
|
208. A(C 32,C 31,C 34) 119.93 0.000233 -0.05 119.89 |
|
209. A(C 30,C 31,C 34) 119.30 -0.000019 0.01 119.31 |
|
210. A(C 30,C 31,C 32) 120.75 -0.000213 0.03 120.79 |
|
211. A(C 31,C 32,C 33) 119.46 0.000191 0.07 119.53 |
|
212. A(C 5,C 32,C 33) 119.82 -0.000028 -0.02 119.79 |
|
213. A(C 5,C 32,C 31) 120.54 -0.000182 -0.05 120.50 |
|
214. A(C 28,C 33,C 32) 114.63 -0.000025 -0.03 114.61 |
|
215. A(C 2,C 33,C 32) 111.36 0.000093 -0.02 111.34 |
|
216. A(C 2,C 33,C 28) 112.50 0.000093 -0.07 112.43 |
|
217. A(C 32,C 33,H 70) 106.13 -0.000033 0.08 106.22 |
|
218. A(C 28,C 33,H 70) 104.81 -0.000053 0.11 104.91 |
|
219. A(C 2,C 33,H 70) 106.64 -0.000104 -0.06 106.58 |
|
220. A(C 35,C 34,C 36) 119.94 -0.000068 -0.02 119.92 |
|
221. A(C 31,C 34,C 36) 120.47 0.000004 -0.04 120.44 |
|
222. A(C 31,C 34,C 35) 119.58 0.000063 0.06 119.64 |
|
223. A(C 10,C 35,C 34) 118.75 0.000118 0.03 118.77 |
|
224. A(C 6,C 35,C 34) 119.11 -0.000134 -0.05 119.06 |
|
225. A(C 6,C 35,C 10) 122.14 0.000017 0.02 122.16 |
|
226. A(C 37,C 36,C 41) 120.22 -0.000092 -0.02 120.20 |
|
227. A(C 34,C 36,C 41) 119.70 0.000085 0.04 119.74 |
|
228. A(C 34,C 36,C 37) 120.07 0.000006 -0.01 120.05 |
|
229. A(C 36,C 37,C 38) 119.57 0.000044 -0.01 119.56 |
|
230. A(C 11,C 37,C 38) 120.85 -0.000088 -0.05 120.80 |
|
231. A(C 11,C 37,C 36) 119.40 0.000042 0.05 119.46 |
|
232. A(C 37,C 38,C 39) 119.85 0.000010 0.01 119.86 |
|
233. A(C 14,C 38,C 39) 119.00 0.000045 0.01 119.01 |
|
234. A(C 14,C 38,C 37) 121.13 -0.000056 -0.02 121.11 |
|
235. A(C 38,C 39,C 40) 119.80 -0.000033 -0.03 119.77 |
|
236. A(C 17,C 39,C 40) 120.34 -0.000017 0.05 120.40 |
|
237. A(C 17,C 39,C 38) 119.85 0.000049 -0.02 119.83 |
|
238. A(C 39,C 40,C 41) 119.88 0.000020 -0.01 119.86 |
|
239. A(C 20,C 40,C 41) 119.78 0.000027 0.03 119.81 |
|
240. A(C 20,C 40,C 39) 120.32 -0.000045 -0.02 120.30 |
|
241. A(C 40,C 41,C 42) 120.04 0.000044 0.01 120.05 |
|
242. A(C 36,C 41,C 42) 119.58 -0.000108 -0.01 119.57 |
|
243. A(C 36,C 41,C 40) 120.37 0.000064 0.01 120.37 |
|
244. A(C 30,C 42,C 41) 120.69 0.000021 -0.03 120.67 |
|
245. A(C 22,C 42,C 41) 119.37 -0.000045 -0.01 119.35 |
|
246. A(C 22,C 42,C 30) 119.94 0.000024 0.04 119.98 |
|
247. D(C 2,C 1,C 0,C 27) -1.25 -0.000067 0.46 -0.79 |
|
248. D(H 44,C 1,C 0,C 27) -177.49 -0.000084 0.55 -176.94 |
|
249. D(H 44,C 1,C 0,H 43) 1.19 0.000003 0.17 1.36 |
|
250. D(C 2,C 1,C 0,H 43) 177.42 0.000019 0.08 177.51 |
|
251. D(C 3,C 2,C 1,H 44) -33.69 -0.000031 -0.38 -34.07 |
|
252. D(C 33,C 2,C 1,C 0) 30.13 -0.000010 -0.33 29.81 |
|
253. D(C 33,C 2,C 1,H 44) -153.48 0.000005 -0.41 -153.89 |
|
254. D(H 45,C 2,C 1,H 44) 86.84 -0.000055 -0.51 86.32 |
|
255. D(H 45,C 2,C 1,C 0) -89.55 -0.000069 -0.43 -89.98 |
|
256. D(C 3,C 2,C 1,C 0) 149.92 -0.000045 -0.30 149.62 |
|
257. D(H 46,C 3,C 2,C 33) 174.46 0.000033 0.28 174.74 |
|
258. D(C 4,C 3,C 2,C 33) -64.71 0.000013 0.18 -64.53 |
|
259. D(C 4,C 3,C 2,C 1) 173.52 0.000078 0.17 173.68 |
|
260. D(H 47,C 3,C 2,C 33) 56.14 0.000018 0.32 56.46 |
|
261. D(H 46,C 3,C 2,C 1) 52.69 0.000097 0.26 52.95 |
|
262. D(H 47,C 3,C 2,H 45) 174.09 0.000126 0.36 174.45 |
|
263. D(C 4,C 3,C 2,H 45) 53.23 0.000121 0.23 53.46 |
|
264. D(H 47,C 3,C 2,C 1) -65.63 0.000083 0.30 -65.33 |
|
265. D(H 46,C 3,C 2,H 45) -67.59 0.000141 0.32 -67.27 |
|
266. D(H 48,C 4,C 3,C 2) -79.38 0.000167 -0.59 -79.97 |
|
267. D(C 5,C 4,C 3,C 2) 40.47 0.000061 -0.34 40.13 |
|
268. D(H 48,C 4,C 3,H 47) 160.57 0.000163 -0.76 159.82 |
|
269. D(H 49,C 4,C 3,C 2) 164.26 0.000229 -0.58 163.68 |
|
270. D(H 49,C 4,C 3,H 46) -73.85 0.000228 -0.73 -74.59 |
|
271. D(H 49,C 4,C 3,H 47) 44.22 0.000225 -0.75 43.47 |
|
272. D(C 5,C 4,C 3,H 46) 162.36 0.000059 -0.50 161.86 |
|
273. D(C 5,C 4,C 3,H 47) -79.57 0.000057 -0.51 -80.08 |
|
274. D(H 48,C 4,C 3,H 46) 42.50 0.000165 -0.75 41.76 |
|
275. D(C 6,C 5,C 4,H 48) -67.62 -0.000006 0.46 -67.16 |
|
276. D(C 6,C 5,C 4,H 49) 48.57 -0.000068 0.42 48.99 |
|
277. D(C 6,C 5,C 4,C 3) 171.94 0.000092 0.27 172.21 |
|
278. D(C 32,C 5,C 4,H 48) 108.91 -0.000199 0.47 109.39 |
|
279. D(C 32,C 5,C 4,H 49) -134.89 -0.000261 0.43 -134.46 |
|
280. D(C 32,C 5,C 4,C 3) -11.52 -0.000101 0.28 -11.24 |
|
281. D(C 35,C 6,C 5,C 4) -179.54 0.000089 0.32 -179.22 |
|
282. D(C 35,C 6,C 5,C 32) 3.88 0.000288 0.32 4.20 |
|
283. D(C 7,C 6,C 5,C 4) -2.62 -0.000173 0.50 -2.13 |
|
284. D(C 7,C 6,C 5,C 32) -179.20 0.000026 0.49 -178.71 |
|
285. D(H 51,C 7,C 6,C 35) 85.61 -0.000441 2.31 87.92 |
|
286. D(H 50,C 7,C 6,C 5) 27.31 -0.000200 2.01 29.32 |
|
287. D(C 8,C 7,C 6,C 35) -33.91 -0.000404 1.80 -32.11 |
|
288. D(C 8,C 7,C 6,C 5) 149.09 -0.000157 1.64 150.73 |
|
289. D(H 51,C 7,C 6,C 5) -91.39 -0.000194 2.15 -89.24 |
|
290. D(H 50,C 7,C 6,C 35) -155.69 -0.000447 2.17 -153.53 |
|
291. D(H 53,C 8,C 7,H 51) -177.85 0.000241 -1.78 -179.63 |
|
292. D(H 53,C 8,C 7,H 50) 64.35 0.000278 -1.70 62.64 |
|
293. D(H 52,C 8,C 7,H 51) 63.33 0.000236 -1.66 61.67 |
|
294. D(H 52,C 8,C 7,C 6) -177.32 0.000170 -1.15 -178.47 |
|
295. D(H 52,C 8,C 7,H 50) -54.47 0.000273 -1.58 -56.06 |
|
296. D(C 9,C 8,C 7,H 51) -58.20 0.000328 -1.65 -59.86 |
|
297. D(H 53,C 8,C 7,C 6) -58.50 0.000174 -1.27 -59.77 |
|
298. D(C 9,C 8,C 7,H 50) -176.00 0.000365 -1.58 -177.59 |
|
299. D(C 9,C 8,C 7,C 6) 61.15 0.000261 -1.15 60.00 |
|
300. D(H 55,C 9,C 8,H 53) -55.91 0.000116 -0.39 -56.30 |
|
301. D(H 55,C 9,C 8,C 7) -175.54 0.000110 -0.48 -176.02 |
|
302. D(H 55,C 9,C 8,H 52) 62.85 0.000125 -0.47 62.38 |
|
303. D(H 54,C 9,C 8,H 52) -54.43 0.000179 -0.54 -54.97 |
|
304. D(H 54,C 9,C 8,H 53) -173.19 0.000169 -0.46 -173.65 |
|
305. D(C 10,C 9,C 8,H 53) 65.12 0.000050 -0.26 64.85 |
|
306. D(H 54,C 9,C 8,C 7) 67.18 0.000164 -0.55 66.63 |
|
307. D(C 10,C 9,C 8,H 52) -176.12 0.000060 -0.34 -176.46 |
|
308. D(C 10,C 9,C 8,C 7) -54.51 0.000044 -0.36 -54.86 |
|
309. D(C 11,C 10,C 9,C 8) -158.74 -0.000117 0.91 -157.84 |
|
310. D(C 11,C 10,C 9,H 54) 79.64 -0.000225 1.08 80.72 |
|
311. D(C 35,C 10,C 9,H 55) 141.59 -0.000168 1.17 142.76 |
|
312. D(C 35,C 10,C 9,C 8) 20.86 -0.000165 1.16 22.02 |
|
313. D(C 11,C 10,C 9,H 55) -38.02 -0.000121 0.92 -37.10 |
|
314. D(C 35,C 10,C 9,H 54) -100.75 -0.000273 1.33 -99.42 |
|
315. D(C 37,C 11,C 10,C 35) -6.03 0.000097 -0.10 -6.13 |
|
316. D(C 37,C 11,C 10,C 9) 173.57 0.000049 0.15 173.72 |
|
317. D(C 12,C 11,C 10,C 35) 176.96 -0.000064 0.33 177.29 |
|
318. D(C 12,C 11,C 10,C 9) -3.44 -0.000111 0.58 -2.86 |
|
319. D(H 57,C 12,C 11,C 37) 138.18 -0.000230 1.88 140.05 |
|
320. D(H 57,C 12,C 11,C 10) -44.81 -0.000075 1.46 -43.35 |
|
321. D(H 56,C 12,C 11,C 37) -106.53 -0.000446 2.25 -104.28 |
|
322. D(H 56,C 12,C 11,C 10) 70.49 -0.000291 1.83 72.32 |
|
323. D(C 13,C 12,C 11,C 37) 16.30 -0.000361 2.08 18.38 |
|
324. D(C 13,C 12,C 11,C 10) -166.68 -0.000205 1.66 -165.02 |
|
325. D(H 59,C 13,C 12,H 56) -28.24 0.000747 -3.91 -32.16 |
|
326. D(H 58,C 13,C 12,H 57) -28.77 0.000728 -3.87 -32.63 |
|
327. D(H 58,C 13,C 12,H 56) -144.58 0.000747 -4.06 -148.64 |
|
328. D(H 58,C 13,C 12,C 11) 93.09 0.000717 -3.87 89.23 |
|
329. D(H 59,C 13,C 12,C 11) -150.58 0.000717 -3.72 -154.30 |
|
330. D(C 14,C 13,C 12,H 57) -150.29 0.000686 -3.55 -153.84 |
|
331. D(C 14,C 13,C 12,H 56) 93.90 0.000705 -3.75 90.15 |
|
332. D(H 59,C 13,C 12,H 57) 87.57 0.000728 -3.72 83.85 |
|
333. D(C 14,C 13,C 12,C 11) -28.43 0.000675 -3.55 -31.98 |
|
334. D(C 38,C 14,C 13,H 58) -97.83 -0.000652 3.47 -94.36 |
|
335. D(C 38,C 14,C 13,H 59) 146.99 -0.000481 3.16 150.14 |
|
336. D(C 15,C 14,C 13,H 58) 79.39 -0.000593 2.98 82.37 |
|
337. D(C 15,C 14,C 13,H 59) -35.78 -0.000422 2.66 -33.12 |
|
338. D(C 38,C 14,C 13,C 12) 24.66 -0.000529 3.13 27.79 |
|
339. D(C 15,C 14,C 13,C 12) -158.11 -0.000470 2.64 -155.47 |
|
340. D(H 60,C 15,C 14,C 38) 179.34 -0.000028 0.11 179.45 |
|
341. D(H 60,C 15,C 14,C 13) 2.09 -0.000095 0.61 2.69 |
|
342. D(C 16,C 15,C 14,C 38) -2.09 -0.000033 0.21 -1.88 |
|
343. D(C 16,C 15,C 14,C 13) -179.34 -0.000100 0.70 -178.64 |
|
344. D(H 61,C 16,C 15,C 14) -176.64 -0.000018 0.05 -176.60 |
|
345. D(C 17,C 16,C 15,H 60) -177.91 -0.000066 0.38 -177.54 |
|
346. D(C 17,C 16,C 15,C 14) 3.51 -0.000060 0.28 3.79 |
|
347. D(H 61,C 16,C 15,H 60) 1.93 -0.000024 0.15 2.07 |
|
348. D(C 39,C 17,C 16,H 61) -179.62 0.000023 -0.13 -179.75 |
|
349. D(C 39,C 17,C 16,C 15) 0.22 0.000066 -0.36 -0.14 |
|
350. D(C 18,C 17,C 16,H 61) 3.81 0.000048 -0.20 3.61 |
|
351. D(C 18,C 17,C 16,C 15) -176.35 0.000090 -0.43 -176.78 |
|
352. D(H 63,C 18,C 17,C 39) 160.34 -0.000033 0.31 160.65 |
|
353. D(H 62,C 18,C 17,C 39) -82.12 -0.000077 0.38 -81.74 |
|
354. D(H 62,C 18,C 17,C 16) 94.46 -0.000105 0.46 94.91 |
|
355. D(H 63,C 18,C 17,C 16) -23.08 -0.000061 0.39 -22.69 |
|
356. D(C 19,C 18,C 17,C 39) 37.62 -0.000062 0.36 37.98 |
|
357. D(C 19,C 18,C 17,C 16) -145.80 -0.000090 0.44 -145.36 |
|
358. D(H 65,C 19,C 18,H 63) 63.12 0.000055 -0.27 62.85 |
|
359. D(H 65,C 19,C 18,C 17) -174.27 0.000082 -0.30 -174.58 |
|
360. D(H 64,C 19,C 18,H 63) -55.10 0.000035 -0.26 -55.36 |
|
361. D(H 64,C 19,C 18,H 62) -173.26 0.000027 -0.30 -173.56 |
|
362. D(H 64,C 19,C 18,C 17) 67.51 0.000063 -0.30 67.21 |
|
363. D(C 20,C 19,C 18,H 63) -173.94 0.000060 -0.22 -174.16 |
|
364. D(H 65,C 19,C 18,H 62) -55.04 0.000046 -0.30 -55.35 |
|
365. D(C 20,C 19,C 18,H 62) 67.90 0.000052 -0.25 67.64 |
|
366. D(C 20,C 19,C 18,C 17) -51.33 0.000088 -0.25 -51.59 |
|
367. D(C 40,C 20,C 19,H 65) 161.58 0.000028 -0.05 161.54 |
|
368. D(C 40,C 20,C 19,H 64) -80.92 0.000014 -0.04 -80.97 |
|
369. D(C 40,C 20,C 19,C 18) 38.47 0.000037 -0.11 38.35 |
|
370. D(C 21,C 20,C 19,H 65) -21.82 0.000042 -0.17 -22.00 |
|
371. D(C 21,C 20,C 19,H 64) 95.67 0.000028 -0.17 95.50 |
|
372. D(C 21,C 20,C 19,C 18) -144.94 0.000051 -0.24 -145.18 |
|
373. D(C 22,C 21,C 20,C 19) -173.57 0.000029 -0.02 -173.59 |
|
374. D(H 66,C 21,C 20,C 40) -178.60 0.000041 -0.16 -178.76 |
|
375. D(H 66,C 21,C 20,C 19) 4.87 0.000023 -0.03 4.84 |
|
376. D(C 22,C 21,C 20,C 40) 2.97 0.000047 -0.15 2.81 |
|
377. D(C 42,C 22,C 21,H 66) -175.05 0.000020 -0.21 -175.26 |
|
378. D(C 42,C 22,C 21,C 20) 3.41 0.000013 -0.22 3.20 |
|
379. D(C 23,C 22,C 21,H 66) 3.72 0.000001 -0.23 3.49 |
|
380. D(C 23,C 22,C 21,C 20) -177.81 -0.000006 -0.23 -178.05 |
|
381. D(H 67,C 23,C 22,C 42) -178.04 0.000032 -0.11 -178.15 |
|
382. D(H 67,C 23,C 22,C 21) 3.20 0.000050 -0.09 3.11 |
|
383. D(C 24,C 23,C 22,C 42) 2.47 0.000060 -0.16 2.31 |
|
384. D(C 24,C 23,C 22,C 21) -176.29 0.000079 -0.14 -176.43 |
|
385. D(C 29,C 24,C 23,H 67) -177.59 0.000020 -0.25 -177.85 |
|
386. D(C 29,C 24,C 23,C 22) 1.91 -0.000008 -0.21 1.70 |
|
387. D(C 25,C 24,C 23,H 67) 0.55 -0.000026 -0.15 0.40 |
|
388. D(C 25,C 24,C 23,C 22) -179.95 -0.000055 -0.10 -180.06 |
|
389. D(H 68,C 25,C 24,C 29) -179.67 0.000049 -0.12 -179.79 |
|
390. D(H 68,C 25,C 24,C 23) 2.18 0.000096 -0.23 1.95 |
|
391. D(C 26,C 25,C 24,C 29) 0.78 0.000078 -0.19 0.59 |
|
392. D(C 26,C 25,C 24,C 23) -177.37 0.000126 -0.30 -177.67 |
|
393. D(H 69,C 26,C 25,H 68) 0.52 -0.000028 -0.03 0.49 |
|
394. D(H 69,C 26,C 25,C 24) -179.95 -0.000057 0.04 -179.90 |
|
395. D(C 27,C 26,C 25,H 68) -178.63 -0.000000 -0.11 -178.75 |
|
396. D(C 27,C 26,C 25,C 24) 0.90 -0.000030 -0.04 0.86 |
|
397. D(C 28,C 27,C 26,H 69) 179.48 -0.000025 0.13 179.61 |
|
398. D(C 28,C 27,C 26,C 25) -1.35 -0.000052 0.21 -1.14 |
|
399. D(C 0,C 27,C 26,H 69) -1.49 -0.000117 0.61 -0.88 |
|
400. D(C 0,C 27,C 26,C 25) 177.67 -0.000144 0.69 178.37 |
|
401. D(C 28,C 27,C 0,H 43) 169.10 -0.000038 0.25 169.35 |
|
402. D(C 28,C 27,C 0,C 1) -12.18 0.000045 -0.11 -12.29 |
|
403. D(C 26,C 27,C 0,H 43) -9.93 0.000053 -0.24 -10.16 |
|
404. D(C 26,C 27,C 0,C 1) 168.80 0.000135 -0.60 168.20 |
|
405. D(C 33,C 28,C 27,C 26) 172.57 -0.000021 0.15 172.72 |
|
406. D(C 33,C 28,C 27,C 0) -6.47 0.000067 -0.32 -6.80 |
|
407. D(C 29,C 28,C 27,C 26) 0.08 0.000087 -0.14 -0.06 |
|
408. D(C 29,C 28,C 27,C 0) -178.97 0.000175 -0.61 -179.57 |
|
409. D(C 30,C 29,C 28,C 33) 9.70 0.000014 -0.34 9.36 |
|
410. D(C 30,C 29,C 28,C 27) -177.86 -0.000085 -0.07 -177.92 |
|
411. D(C 24,C 29,C 28,C 33) -170.86 0.000058 -0.37 -171.23 |
|
412. D(C 24,C 29,C 28,C 27) 1.59 -0.000041 -0.10 1.49 |
|
413. D(C 30,C 29,C 24,C 25) 177.45 0.000004 0.23 177.67 |
|
414. D(C 30,C 29,C 24,C 23) -4.35 -0.000044 0.33 -4.02 |
|
415. D(C 28,C 29,C 24,C 25) -2.00 -0.000041 0.26 -1.74 |
|
416. D(C 28,C 29,C 24,C 23) 176.21 -0.000088 0.36 176.57 |
|
417. D(C 42,C 30,C 29,C 28) -178.19 0.000083 -0.11 -178.30 |
|
418. D(C 42,C 30,C 29,C 24) 2.37 0.000040 -0.08 2.29 |
|
419. D(C 31,C 30,C 29,C 28) 5.43 0.000020 -0.11 5.32 |
|
420. D(C 31,C 30,C 29,C 24) -174.01 -0.000023 -0.08 -174.09 |
|
421. D(C 34,C 31,C 30,C 42) -3.26 -0.000073 0.40 -2.86 |
|
422. D(C 34,C 31,C 30,C 29) 173.10 -0.000012 0.41 173.50 |
|
423. D(C 32,C 31,C 30,C 42) 177.92 -0.000107 0.34 178.26 |
|
424. D(C 32,C 31,C 30,C 29) -5.72 -0.000046 0.34 -5.38 |
|
425. D(C 33,C 32,C 31,C 34) 172.04 -0.000013 -0.18 171.86 |
|
426. D(C 33,C 32,C 31,C 30) -9.15 0.000018 -0.11 -9.26 |
|
427. D(C 5,C 32,C 31,C 34) -3.12 0.000243 -0.55 -3.67 |
|
428. D(C 5,C 32,C 31,C 30) 175.69 0.000274 -0.49 175.20 |
|
429. D(C 33,C 32,C 5,C 6) -175.89 -0.000140 -0.06 -175.95 |
|
430. D(C 33,C 32,C 5,C 4) 7.60 0.000046 -0.07 7.53 |
|
431. D(C 31,C 32,C 5,C 6) -0.75 -0.000387 0.33 -0.41 |
|
432. D(C 31,C 32,C 5,C 4) -177.26 -0.000200 0.33 -176.93 |
|
433. D(H 70,C 33,C 32,C 5) 82.89 -0.000128 -0.13 82.77 |
|
434. D(C 28,C 33,C 32,C 31) 22.87 0.000034 -0.34 22.53 |
|
435. D(C 28,C 33,C 32,C 5) -161.94 -0.000227 0.05 -161.89 |
|
436. D(C 2,C 33,C 32,C 5) -32.78 -0.000034 -0.09 -32.87 |
|
437. D(H 70,C 33,C 28,C 29) 92.75 -0.000089 0.72 93.47 |
|
438. D(H 70,C 33,C 28,C 27) -79.85 0.000000 0.44 -79.40 |
|
439. D(C 32,C 33,C 28,C 29) -23.18 -0.000003 0.56 -22.62 |
|
440. D(C 32,C 33,C 28,C 27) 164.22 0.000087 0.28 164.50 |
|
441. D(C 2,C 33,C 28,C 29) -151.77 -0.000198 0.67 -151.10 |
|
442. D(C 2,C 33,C 28,C 27) 35.63 -0.000108 0.40 36.03 |
|
443. D(H 70,C 33,C 2,H 45) -172.04 0.000026 0.04 -172.00 |
|
444. D(H 70,C 33,C 2,C 3) -54.67 0.000112 -0.02 -54.69 |
|
445. D(H 70,C 33,C 2,C 1) 69.07 0.000009 -0.04 69.03 |
|
446. D(C 32,C 33,C 2,H 45) -56.68 -0.000024 0.09 -56.59 |
|
447. D(C 32,C 33,C 2,C 3) 60.69 0.000062 0.03 60.72 |
|
448. D(C 2,C 33,C 32,C 31) 152.02 0.000228 -0.47 151.55 |
|
449. D(C 32,C 33,C 2,C 1) -175.57 -0.000041 0.01 -175.56 |
|
450. D(C 28,C 33,C 2,H 45) 73.60 0.000103 -0.01 73.59 |
|
451. D(C 28,C 33,C 2,C 3) -169.03 0.000189 -0.07 -169.10 |
|
452. D(H 70,C 33,C 32,C 31) -92.30 0.000133 -0.51 -92.82 |
|
453. D(C 28,C 33,C 2,C 1) -45.30 0.000086 -0.09 -45.39 |
|
454. D(C 36,C 34,C 31,C 32) -175.14 0.000015 0.06 -175.08 |
|
455. D(C 36,C 34,C 31,C 30) 6.04 -0.000013 -0.01 6.03 |
|
456. D(C 35,C 34,C 31,C 32) 3.85 -0.000010 0.13 3.99 |
|
457. D(C 35,C 34,C 31,C 30) -174.97 -0.000038 0.07 -174.91 |
|
458. D(C 10,C 35,C 34,C 31) 179.53 -0.000148 0.64 180.16 |
|
459. D(C 6,C 35,C 34,C 36) 178.22 -0.000098 0.57 178.79 |
|
460. D(C 6,C 35,C 34,C 31) -0.78 -0.000074 0.50 -0.28 |
|
461. D(C 34,C 35,C 10,C 11) 6.69 0.000075 -0.45 6.24 |
|
462. D(C 34,C 35,C 10,C 9) -172.91 0.000122 -0.70 -173.61 |
|
463. D(C 6,C 35,C 10,C 11) -172.99 -0.000000 -0.31 -173.30 |
|
464. D(C 6,C 35,C 10,C 9) 7.40 0.000047 -0.56 6.84 |
|
465. D(C 34,C 35,C 6,C 7) 179.89 0.000178 -0.88 179.02 |
|
466. D(C 34,C 35,C 6,C 5) -3.10 -0.000062 -0.73 -3.83 |
|
467. D(C 10,C 35,C 6,C 7) -0.42 0.000255 -1.02 -1.44 |
|
468. D(C 10,C 35,C 34,C 36) -1.48 -0.000172 0.71 -0.77 |
|
469. D(C 10,C 35,C 6,C 5) 176.59 0.000015 -0.87 175.72 |
|
470. D(C 41,C 36,C 34,C 35) 176.74 0.000131 -0.55 176.19 |
|
471. D(C 41,C 36,C 34,C 31) -4.27 0.000108 -0.48 -4.75 |
|
472. D(C 37,C 36,C 34,C 35) -4.35 0.000081 -0.42 -4.78 |
|
473. D(C 37,C 36,C 34,C 31) 174.63 0.000058 -0.35 174.28 |
|
474. D(C 38,C 37,C 36,C 34) -179.66 0.000055 -0.19 -179.86 |
|
475. D(C 11,C 37,C 36,C 41) -176.00 0.000040 0.01 -175.99 |
|
476. D(C 11,C 37,C 36,C 34) 5.11 0.000088 -0.12 4.99 |
|
477. D(C 38,C 37,C 11,C 12) 1.87 0.000003 0.04 1.91 |
|
478. D(C 38,C 37,C 11,C 10) -175.09 -0.000149 0.46 -174.63 |
|
479. D(C 36,C 37,C 11,C 12) 177.04 -0.000024 -0.03 177.01 |
|
480. D(C 38,C 37,C 36,C 41) -0.77 0.000007 -0.06 -0.83 |
|
481. D(C 36,C 37,C 11,C 10) 0.08 -0.000176 0.39 0.47 |
|
482. D(C 39,C 38,C 37,C 36) -3.54 0.000120 -0.54 -4.08 |
|
483. D(C 39,C 38,C 37,C 11) 171.62 0.000093 -0.61 171.01 |
|
484. D(C 14,C 38,C 37,C 36) 177.68 0.000125 -0.56 177.12 |
|
485. D(C 14,C 38,C 37,C 11) -7.16 0.000098 -0.62 -7.79 |
|
486. D(C 39,C 38,C 14,C 15) -2.96 0.000112 -0.59 -3.55 |
|
487. D(C 39,C 38,C 14,C 13) 174.26 0.000161 -1.08 173.19 |
|
488. D(C 37,C 38,C 14,C 15) 175.84 0.000106 -0.57 175.26 |
|
489. D(C 37,C 38,C 14,C 13) -6.95 0.000155 -1.06 -8.00 |
|
490. D(C 40,C 39,C 38,C 14) -174.54 -0.000157 0.72 -173.82 |
|
491. D(C 17,C 39,C 38,C 37) -172.20 -0.000091 0.49 -171.71 |
|
492. D(C 17,C 39,C 38,C 14) 6.61 -0.000098 0.51 7.12 |
|
493. D(C 40,C 39,C 17,C 18) -7.47 0.000043 -0.17 -7.63 |
|
494. D(C 40,C 39,C 17,C 16) 175.89 0.000074 -0.25 175.64 |
|
495. D(C 38,C 39,C 17,C 18) 171.38 -0.000017 0.05 171.43 |
|
496. D(C 40,C 39,C 38,C 37) 6.66 -0.000150 0.70 7.36 |
|
497. D(C 38,C 39,C 17,C 16) -5.26 0.000014 -0.03 -5.29 |
|
498. D(C 41,C 40,C 20,C 21) -6.81 -0.000060 0.32 -6.48 |
|
499. D(C 41,C 40,C 20,C 19) 169.84 -0.000046 0.20 170.04 |
|
500. D(C 39,C 40,C 20,C 21) 175.00 -0.000097 0.48 175.49 |
|
501. D(C 39,C 40,C 20,C 19) -8.35 -0.000084 0.36 -7.99 |
|
502. D(C 41,C 40,C 39,C 38) -5.49 0.000050 -0.27 -5.76 |
|
503. D(C 41,C 40,C 39,C 17) 173.36 -0.000009 -0.05 173.30 |
|
504. D(C 20,C 40,C 39,C 38) 172.70 0.000087 -0.43 172.27 |
|
505. D(C 20,C 40,C 39,C 17) -8.45 0.000029 -0.21 -8.67 |
|
506. D(C 42,C 41,C 40,C 39) -177.67 0.000051 -0.27 -177.94 |
|
507. D(C 42,C 41,C 40,C 20) 4.13 0.000015 -0.11 4.02 |
|
508. D(C 36,C 41,C 40,C 39) 1.18 0.000078 -0.33 0.85 |
|
509. D(C 36,C 41,C 40,C 20) -177.02 0.000042 -0.17 -177.19 |
|
510. D(C 42,C 41,C 36,C 37) -179.20 -0.000078 0.44 -178.76 |
|
511. D(C 42,C 41,C 36,C 34) -0.30 -0.000127 0.57 0.27 |
|
512. D(C 40,C 41,C 36,C 37) 1.95 -0.000107 0.50 2.45 |
|
513. D(C 40,C 41,C 36,C 34) -179.15 -0.000155 0.63 -178.52 |
|
514. D(C 30,C 42,C 41,C 36) 3.06 0.000042 -0.17 2.89 |
|
515. D(C 22,C 42,C 41,C 40) 2.23 0.000047 -0.25 1.98 |
|
516. D(C 22,C 42,C 41,C 36) -176.62 0.000018 -0.20 -176.82 |
|
517. D(C 41,C 42,C 30,C 31) -1.28 0.000053 -0.31 -1.59 |
|
518. D(C 41,C 42,C 30,C 29) -177.66 -0.000010 -0.32 -177.98 |
|
519. D(C 22,C 42,C 30,C 31) 178.41 0.000077 -0.29 178.12 |
|
520. D(C 22,C 42,C 30,C 29) 2.02 0.000014 -0.29 1.73 |
|
521. D(C 41,C 42,C 22,C 23) 175.23 -0.000041 0.43 175.66 |
|
522. D(C 41,C 42,C 22,C 21) -5.97 -0.000060 0.42 -5.56 |
|
523. D(C 30,C 42,C 22,C 23) -4.47 -0.000064 0.41 -4.05 |
|
524. D(C 30,C 42,C 41,C 40) -178.08 0.000070 -0.23 -178.31 |
|
525. D(C 30,C 42,C 22,C 21) 174.34 -0.000084 0.39 174.73 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 60 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.949989 -2.558747 4.503342 |
|
C 5.823864 -2.087573 3.264254 |
|
C 6.946245 -1.361531 2.583459 |
|
C 6.952485 -1.538753 1.070061 |
|
C 8.023411 -0.647567 0.445293 |
|
C 9.325663 -0.571638 1.209259 |
|
C 10.407345 0.082346 0.631730 |
|
C 10.308742 0.666128 -0.749436 |
|
C 11.231986 1.867014 -0.879259 |
|
C 12.667089 1.435653 -0.624091 |
|
C 12.800377 0.745200 0.705814 |
|
C 14.023297 0.684446 1.331880 |
|
C 15.230089 1.259272 0.638188 |
|
C 16.580111 0.843755 1.218661 |
|
C 16.569139 0.606575 2.697948 |
|
C 17.734736 0.727693 3.419200 |
|
C 17.757030 0.484880 4.791280 |
|
C 16.629103 0.043420 5.439748 |
|
C 16.608566 -0.156648 6.927029 |
|
C 15.725723 -1.340379 7.301425 |
|
C 14.369288 -1.222047 6.671235 |
|
C 13.248914 -1.655887 7.305220 |
|
C 11.982534 -1.669382 6.661510 |
|
C 10.832233 -2.074791 7.321678 |
|
C 9.604993 -2.154783 6.659984 |
|
C 8.420560 -2.567028 7.314690 |
|
C 7.246534 -2.681035 6.632783 |
|
C 7.185821 -2.407680 5.249610 |
|
C 8.328552 -1.996962 4.587573 |
|
C 9.546099 -1.847072 5.270687 |
|
C 10.701554 -1.384497 4.596478 |
|
C 10.618302 -0.951885 3.226191 |
|
C 9.431112 -1.084013 2.507028 |
|
C 8.293757 -1.868971 3.094008 |
|
C 11.751089 -0.364994 2.615164 |
|
C 11.646131 0.160899 1.305481 |
|
C 12.992488 -0.318842 3.298336 |
|
C 14.138723 0.155315 2.641842 |
|
C 15.389057 0.194461 3.341707 |
|
C 15.441975 -0.161030 4.707541 |
|
C 14.285058 -0.707338 5.343685 |
|
C 13.075321 -0.775395 4.647758 |
|
C 11.910687 -1.277868 5.291368 |
|
H 5.124287 -3.045889 5.002825 |
|
H 4.888045 -2.157593 2.728044 |
|
H 6.847872 -0.288164 2.808926 |
|
H 5.979367 -1.280924 0.645193 |
|
H 7.148929 -2.587887 0.835771 |
|
H 7.625232 0.371782 0.377903 |
|
H 8.217393 -0.988488 -0.574617 |
|
H 9.286731 0.969346 -0.974718 |
|
H 10.599541 -0.095855 -1.481502 |
|
H 11.141833 2.309281 -1.873731 |
|
H 10.945256 2.623079 -0.144435 |
|
H 12.996776 0.763033 -1.424240 |
|
H 13.313090 2.315466 -0.649247 |
|
H 15.149620 2.352585 0.660112 |
|
H 15.203061 0.959839 -0.412329 |
|
H 16.920744 -0.077853 0.732793 |
|
H 17.320757 1.613452 0.987148 |
|
H 18.642142 1.036243 2.919068 |
|
H 18.671689 0.639913 5.345967 |
|
H 16.208304 0.751969 7.391836 |
|
H 17.622880 -0.302195 7.303984 |
|
H 16.191814 -2.261435 6.931925 |
|
H 15.634752 -1.426426 8.385908 |
|
H 13.306905 -2.027983 8.319106 |
|
H 10.886206 -2.341749 8.368047 |
|
H 8.469395 -2.796225 8.369758 |
|
H 6.345097 -2.995168 7.140019 |
|
H 8.405199 -2.904384 2.716543 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.243850 -4.835332 8.510083 |
|
1 C 6.0000 0 12.011 11.005508 -3.944942 6.168547 |
|
2 C 6.0000 0 12.011 13.126500 -2.572920 4.882030 |
|
3 C 6.0000 0 12.011 13.138293 -2.907822 2.022121 |
|
4 C 6.0000 0 12.011 15.162049 -1.223724 0.841481 |
|
5 C 6.0000 0 12.011 17.622949 -1.080239 2.285169 |
|
6 C 6.0000 0 12.011 19.667031 0.155612 1.193798 |
|
7 C 6.0000 0 12.011 19.480700 1.258799 -1.416229 |
|
8 C 6.0000 0 12.011 21.225378 3.528145 -1.661559 |
|
9 C 6.0000 0 12.011 23.937329 2.712991 -1.179361 |
|
10 C 6.0000 0 12.011 24.189207 1.408224 1.333796 |
|
11 C 6.0000 0 12.011 26.500190 1.293416 2.516889 |
|
12 C 6.0000 0 12.011 28.780697 2.379680 1.206000 |
|
13 C 6.0000 0 12.011 31.331870 1.594465 2.302935 |
|
14 C 6.0000 0 12.011 31.311134 1.146261 5.098383 |
|
15 C 6.0000 0 12.011 33.513794 1.375141 6.461351 |
|
16 C 6.0000 0 12.011 33.555924 0.916290 9.054207 |
|
17 C 6.0000 0 12.011 31.424451 0.082051 10.279633 |
|
18 C 6.0000 0 12.011 31.385641 -0.296022 13.090187 |
|
19 C 6.0000 0 12.011 29.717309 -2.532950 13.797694 |
|
20 C 6.0000 0 12.011 27.154019 -2.309333 12.606808 |
|
21 C 6.0000 0 12.011 25.036820 -3.129172 13.804866 |
|
22 C 6.0000 0 12.011 22.643708 -3.154675 12.588429 |
|
23 C 6.0000 0 12.011 20.469953 -3.920786 13.835967 |
|
24 C 6.0000 0 12.011 18.150806 -4.071950 12.585546 |
|
25 C 6.0000 0 12.011 15.912551 -4.850980 13.822762 |
|
26 C 6.0000 0 12.011 13.693965 -5.066422 12.534143 |
|
27 C 6.0000 0 12.011 13.579234 -4.549855 9.920325 |
|
28 C 6.0000 0 12.011 15.738683 -3.773711 8.669256 |
|
29 C 6.0000 0 12.011 18.039514 -3.490460 9.960155 |
|
30 C 6.0000 0 12.011 20.223006 -2.616319 8.686085 |
|
31 C 6.0000 0 12.011 20.065683 -1.798801 6.096618 |
|
32 C 6.0000 0 12.011 17.822219 -2.048488 4.737596 |
|
33 C 6.0000 0 12.011 15.672930 -3.531844 5.846827 |
|
34 C 6.0000 0 12.011 22.206339 -0.689739 4.941944 |
|
35 C 6.0000 0 12.011 22.007998 0.304055 2.467001 |
|
36 C 6.0000 0 12.011 24.552244 -0.602524 6.232952 |
|
37 C 6.0000 0 12.011 26.718314 0.293502 4.992358 |
|
38 C 6.0000 0 12.011 29.081104 0.367478 6.314910 |
|
39 C 6.0000 0 12.011 29.181103 -0.304303 8.895963 |
|
40 C 6.0000 0 12.011 26.994848 -1.336675 10.098101 |
|
41 C 6.0000 0 12.011 24.708776 -1.465285 8.782989 |
|
42 C 6.0000 0 12.011 22.507936 -2.414821 9.999237 |
|
43 H 1.0000 0 1.008 9.683499 -5.755897 9.453970 |
|
44 H 1.0000 0 1.008 9.237067 -4.077260 5.155255 |
|
45 H 1.0000 0 1.008 12.940604 -0.544551 5.308102 |
|
46 H 1.0000 0 1.008 11.299367 -2.420596 1.219239 |
|
47 H 1.0000 0 1.008 13.509518 -4.890398 1.579378 |
|
48 H 1.0000 0 1.008 14.409600 0.702567 0.714133 |
|
49 H 1.0000 0 1.008 15.528623 -1.867972 -1.085870 |
|
50 H 1.0000 0 1.008 17.549378 1.831799 -1.841950 |
|
51 H 1.0000 0 1.008 20.030229 -0.181140 -2.799633 |
|
52 H 1.0000 0 1.008 21.055013 4.363908 -3.540838 |
|
53 H 1.0000 0 1.008 20.683536 4.956902 -0.272942 |
|
54 H 1.0000 0 1.008 24.560347 1.441924 -2.691424 |
|
55 H 1.0000 0 1.008 25.158093 4.375597 -1.226898 |
|
56 H 1.0000 0 1.008 28.628633 4.445742 1.247431 |
|
57 H 1.0000 0 1.008 28.729621 1.813832 -0.779188 |
|
58 H 1.0000 0 1.008 31.975573 -0.147121 1.384778 |
|
59 H 1.0000 0 1.008 32.731487 3.048983 1.865440 |
|
60 H 1.0000 0 1.008 35.228543 1.958215 5.516240 |
|
61 H 1.0000 0 1.008 35.284379 1.209260 10.102413 |
|
62 H 1.0000 0 1.008 30.629256 1.421015 13.968546 |
|
63 H 1.0000 0 1.008 33.302418 -0.571065 13.802529 |
|
64 H 1.0000 0 1.008 30.598094 -4.273492 13.099441 |
|
65 H 1.0000 0 1.008 29.545400 -2.695555 15.847069 |
|
66 H 1.0000 0 1.008 25.146406 -3.832333 15.720831 |
|
67 H 1.0000 0 1.008 20.571947 -4.425264 15.813316 |
|
68 H 1.0000 0 1.008 16.004837 -5.284100 15.816550 |
|
69 H 1.0000 0 1.008 11.990495 -5.660047 13.492681 |
|
70 H 1.0000 0 1.008 15.883524 -5.488491 5.133522 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:42:01.008 |
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|
|
------------------------------------------------- |
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| Calculation Setup | |
|
------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.34315667031894 |
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|
|
ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
|
------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
|
s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5136922 -0.108514E+03 0.781E-02 1.50 0.0 T |
|
2 -108.5136930 -0.777364E-06 0.460E-02 1.50 1.0 T |
|
3 -108.5136921 0.895505E-06 0.431E-03 1.50 2.8 T |
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4 -108.5136934 -0.123832E-05 0.116E-03 1.50 10.2 T |
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5 -108.5136934 -0.279297E-07 0.614E-04 1.50 19.3 T |
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6 -108.5136934 -0.645619E-08 0.260E-04 1.50 45.7 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6499587 -17.6863 |
|
... ... ... ... |
|
94 2.0000 -0.3840338 -10.4501 |
|
95 2.0000 -0.3826060 -10.4112 |
|
96 2.0000 -0.3818938 -10.3919 |
|
97 2.0000 -0.3734774 -10.1628 |
|
98 2.0000 -0.3670521 -9.9880 |
|
99 2.0000 -0.3627759 -9.8716 |
|
100 2.0000 -0.3343598 -9.0984 (HOMO) |
|
101 -0.2791959 -7.5973 (LUMO) |
|
102 -0.2452034 -6.6723 |
|
103 -0.2392282 -6.5097 |
|
104 -0.2281367 -6.2079 |
|
105 -0.2188107 -5.9541 |
|
... ... ... |
|
200 0.7617623 20.7286 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0551639 Eh 1.5011 eV |
|
Fermi-level -0.3067778 Eh -8.3479 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.141 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.476%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.085%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.256%) |
|
integral evaluation ... 0 min, 0.021 sec ( 14.570%) |
|
iterations ... 0 min, 0.042 sec ( 30.003%) |
|
molecular gradient ... 0 min, 0.075 sec ( 53.018%) |
|
printout ... 0 min, 0.001 sec ( 0.581%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.582267167251 Eh :: |
|
:: gradient norm 0.005164936448 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.501085513796 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.513693386926 Eh :: |
|
:: -> isotropic ES 0.005578552823 Eh :: |
|
:: -> anisotropic ES 0.012007603274 Eh :: |
|
:: -> anisotropic XC 0.046692051128 Eh :: |
|
:: -> dispersion -0.113058174665 Eh :: |
|
:: repulsion energy 1.931721380363 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.582267167251 Eh | |
|
| GRADIENT NORM 0.005164936448 Eh/α | |
|
| HOMO-LUMO GAP 1.501085513796 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:01.179 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.171 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec |
|
* ratio c/w: 0.994 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.141 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec |
|
* ratio c/w: 0.993 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.582267167250 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.582267167 Eh |
|
Current gradient norm .... 0.005164936 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.782178902 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.002202623 0.003345251 0.006558509 0.014128450 0.015418858 |
|
Length of the computed step .... 0.796561888 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.002203 |
|
iter: 1 x= -0.003665 g= 372.237845 f(x)= 0.544511 |
|
iter: 2 x= -0.005400 g= 127.343882 f(x)= 0.220942 |
|
iter: 3 x= -0.006957 g= 51.042979 f(x)= 0.079445 |
|
iter: 4 x= -0.007743 g= 27.070912 f(x)= 0.021268 |
|
iter: 5 x= -0.007875 g= 20.556249 f(x)= 0.002716 |
|
iter: 6 x= -0.007878 g= 19.673474 f(x)= 0.000059 |
|
iter: 7 x= -0.007878 g= 19.654067 f(x)= 0.000000 |
|
iter: 8 x= -0.007878 g= 19.654058 f(x)= 0.000000 |
|
The output lambda is .... -0.007878 (8 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0397309695 RMS(Int)= 0.4742118982 |
|
Iter 1: RMS(Cart)= 0.0007701709 RMS(Int)= 0.0003488445 |
|
Iter 2: RMS(Cart)= 0.0000386834 RMS(Int)= 0.0000209120 |
|
Iter 3: RMS(Cart)= 0.0000022558 RMS(Int)= 0.0000012212 |
|
Iter 4: RMS(Cart)= 0.0000001296 RMS(Int)= 0.0000000807 |
|
Iter 5: RMS(Cart)= 0.0000000082 RMS(Int)= 0.0000000050 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0008689483 0.0000050000 NO |
|
RMS gradient 0.0001452039 0.0001000000 NO |
|
MAX gradient 0.0007089979 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0746796273 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0008 Max(Angles) 0.51 |
|
Max(Dihed) 4.28 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000019 -0.0000 1.3316 |
|
2. B(C 2,C 1) 1.5001 -0.000090 -0.0002 1.5000 |
|
3. B(C 3,C 2) 1.5238 0.000037 0.0000 1.5238 |
|
4. B(C 4,C 3) 1.5269 -0.000068 0.0001 1.5270 |
|
5. B(C 5,C 4) 1.5117 0.000024 -0.0003 1.5114 |
|
6. B(C 6,C 5) 1.3897 0.000319 0.0007 1.3904 |
|
7. B(C 7,C 6) 1.5027 -0.000062 0.0000 1.5027 |
|
8. B(C 8,C 7) 1.5203 -0.000080 -0.0000 1.5203 |
|
9. B(C 9,C 8) 1.5201 -0.000025 0.0001 1.5202 |
|
10. B(C 10,C 9) 1.5044 -0.000073 -0.0000 1.5044 |
|
11. B(C 11,C 10) 1.3752 0.000516 -0.0006 1.3746 |
|
12. B(C 12,C 11) 1.5060 0.000008 0.0002 1.5062 |
|
13. B(C 13,C 12) 1.5271 -0.000038 -0.0008 1.5264 |
|
14. B(C 14,C 13) 1.4982 -0.000000 -0.0004 1.4978 |
|
15. B(C 15,C 14) 1.3760 0.000252 -0.0006 1.3755 |
|
16. B(C 16,C 15) 1.3936 -0.000110 0.0006 1.3942 |
|
17. B(C 17,C 16) 1.3739 0.000247 -0.0002 1.3737 |
|
18. B(C 18,C 17) 1.5008 0.000015 -0.0000 1.5008 |
|
19. B(C 19,C 18) 1.5234 -0.000012 0.0002 1.5237 |
|
20. B(C 20,C 19) 1.5004 0.000017 0.0001 1.5005 |
|
21. B(C 21,C 20) 1.3585 0.000117 -0.0001 1.3584 |
|
22. B(C 22,C 21) 1.4207 -0.000030 0.0001 1.4208 |
|
23. B(C 23,C 22) 1.3869 0.000091 -0.0000 1.3868 |
|
24. B(C 24,C 23) 1.3966 0.000013 0.0000 1.3966 |
|
25. B(C 25,C 24) 1.4147 -0.000036 -0.0000 1.4147 |
|
26. B(C 26,C 25) 1.3625 0.000022 -0.0000 1.3625 |
|
27. B(C 27,C 26) 1.4112 0.000015 -0.0000 1.4112 |
|
28. B(C 27,C 0) 1.4516 -0.000010 -0.0001 1.4515 |
|
29. B(C 28,C 27) 1.3830 0.000061 0.0001 1.3831 |
|
30. B(C 29,C 28) 1.4041 -0.000095 -0.0001 1.4040 |
|
31. B(C 29,C 24) 1.4242 0.000075 0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4155 -0.000037 0.0001 1.4155 |
|
33. B(C 31,C 30) 1.4394 -0.000031 -0.0002 1.4392 |
|
34. B(C 32,C 31) 1.3943 0.000073 0.0001 1.3944 |
|
35. B(C 32,C 5) 1.3992 0.000193 -0.0005 1.3987 |
|
36. B(C 33,C 32) 1.5014 -0.000066 0.0002 1.5017 |
|
37. B(C 33,C 28) 1.4994 0.000105 0.0002 1.4997 |
|
38. B(C 33,C 2) 1.5277 -0.000047 0.0002 1.5279 |
|
39. B(C 34,C 31) 1.4146 -0.000240 0.0002 1.4147 |
|
40. B(C 35,C 34) 1.4152 0.000191 0.0001 1.4153 |
|
41. B(C 35,C 10) 1.4259 -0.000273 0.0003 1.4263 |
|
42. B(C 35,C 6) 1.4123 0.000233 -0.0007 1.4117 |
|
43. B(C 36,C 34) 1.4177 -0.000127 -0.0001 1.4176 |
|
44. B(C 37,C 36) 1.4034 -0.000033 -0.0002 1.4032 |
|
45. B(C 37,C 11) 1.4175 -0.000251 0.0003 1.4178 |
|
46. B(C 38,C 37) 1.4334 0.000171 -0.0003 1.4331 |
|
47. B(C 38,C 14) 1.4060 -0.000382 0.0006 1.4066 |
|
48. B(C 39,C 38) 1.4123 -0.000009 -0.0006 1.4118 |
|
49. B(C 39,C 17) 1.4097 -0.000225 0.0002 1.4099 |
|
50. B(C 40,C 39) 1.4288 0.000069 -0.0001 1.4288 |
|
51. B(C 40,C 20) 1.4263 -0.000055 -0.0000 1.4263 |
|
52. B(C 41,C 40) 1.3973 -0.000052 0.0001 1.3973 |
|
53. B(C 41,C 36) 1.4270 0.000094 -0.0001 1.4269 |
|
54. B(C 42,C 41) 1.4224 -0.000014 -0.0000 1.4223 |
|
55. B(C 42,C 30) 1.3987 0.000019 0.0001 1.3988 |
|
56. B(C 42,C 22) 1.4268 -0.000037 -0.0000 1.4268 |
|
57. B(H 43,C 0) 1.0810 0.000005 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0808 0.000012 -0.0000 1.0808 |
|
59. B(H 45,C 2) 1.1012 -0.000000 0.0001 1.1013 |
|
60. B(H 46,C 3) 1.0927 0.000017 0.0000 1.0927 |
|
61. B(H 47,C 3) 1.0928 -0.000040 -0.0000 1.0928 |
|
62. B(H 48,C 4) 1.0964 -0.000009 -0.0002 1.0962 |
|
63. B(H 49,C 4) 1.0927 0.000071 0.0002 1.0929 |
|
64. B(H 50,C 7) 1.0896 0.000058 0.0004 1.0900 |
|
65. B(H 51,C 7) 1.0959 -0.000027 -0.0001 1.0959 |
|
66. B(H 52,C 8) 1.0921 0.000020 0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0926 -0.000012 0.0001 1.0927 |
|
68. B(H 54,C 9) 1.0961 0.000015 0.0000 1.0961 |
|
69. B(H 55,C 9) 1.0918 0.000024 -0.0003 1.0915 |
|
70. B(H 56,C 12) 1.0965 0.000029 0.0001 1.0966 |
|
71. B(H 57,C 12) 1.0927 0.000012 -0.0003 1.0924 |
|
72. B(H 58,C 13) 1.0961 0.000010 0.0001 1.0962 |
|
73. B(H 59,C 13) 1.0930 0.000005 -0.0001 1.0928 |
|
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811 |
|
75. B(H 61,C 16) 1.0809 -0.000005 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0963 0.000001 -0.0001 1.0962 |
|
77. B(H 63,C 18) 1.0918 0.000001 -0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0964 0.000005 0.0000 1.0964 |
|
79. B(H 65,C 19) 1.0917 -0.000005 -0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000007 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000007 -0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0808 0.000005 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 -0.000011 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1077 0.000042 -0.0003 1.1074 |
|
85. A(C 1,C 0,C 27) 121.48 0.000041 -0.04 121.44 |
|
86. A(C 27,C 0,H 43) 117.37 0.000013 0.02 117.38 |
|
87. A(C 1,C 0,H 43) 121.13 -0.000052 0.02 121.15 |
|
88. A(C 0,C 1,C 2) 121.51 0.000040 -0.02 121.50 |
|
89. A(C 0,C 1,H 44) 121.38 -0.000034 0.01 121.39 |
|
90. A(C 2,C 1,H 44) 117.00 -0.000006 0.00 117.01 |
|
91. A(C 33,C 2,H 45) 109.52 0.000100 -0.05 109.47 |
|
92. A(C 3,C 2,C 33) 106.84 -0.000031 0.06 106.90 |
|
93. A(C 1,C 2,H 45) 108.18 -0.000025 0.03 108.21 |
|
94. A(C 1,C 2,C 33) 110.34 -0.000017 0.03 110.36 |
|
95. A(C 1,C 2,C 3) 113.42 -0.000003 -0.02 113.41 |
|
96. A(C 3,C 2,H 45) 108.49 -0.000018 -0.05 108.43 |
|
97. A(C 2,C 3,C 4) 109.96 -0.000082 0.06 110.02 |
|
98. A(C 4,C 3,H 46) 109.14 0.000019 0.02 109.16 |
|
99. A(C 2,C 3,H 47) 108.99 0.000075 0.04 109.02 |
|
100. A(C 4,C 3,H 47) 110.28 0.000023 -0.02 110.25 |
|
101. A(C 2,C 3,H 46) 110.80 -0.000009 -0.10 110.70 |
|
102. A(H 46,C 3,H 47) 107.65 -0.000023 -0.00 107.65 |
|
103. A(C 3,C 4,H 48) 108.24 -0.000052 0.07 108.31 |
|
104. A(C 3,C 4,H 49) 108.92 0.000001 -0.01 108.91 |
|
105. A(C 5,C 4,H 48) 107.29 -0.000045 0.16 107.45 |
|
106. A(C 3,C 4,C 5) 115.26 0.000139 -0.04 115.22 |
|
107. A(H 48,C 4,H 49) 107.29 -0.000001 -0.01 107.28 |
|
108. A(C 5,C 4,H 49) 109.54 -0.000050 -0.15 109.39 |
|
109. A(C 4,C 5,C 6) 118.96 0.000120 -0.13 118.83 |
|
110. A(C 4,C 5,C 32) 121.01 -0.000118 0.10 121.11 |
|
111. A(C 6,C 5,C 32) 119.94 -0.000014 0.03 119.97 |
|
112. A(C 7,C 6,C 35) 118.32 -0.000156 0.29 118.61 |
|
113. A(C 5,C 6,C 35) 120.71 0.000021 -0.04 120.66 |
|
114. A(C 5,C 6,C 7) 120.91 0.000125 -0.24 120.68 |
|
115. A(C 6,C 7,H 51) 109.05 -0.000039 0.14 109.19 |
|
116. A(C 8,C 7,H 50) 109.40 -0.000051 -0.17 109.23 |
|
117. A(C 6,C 7,H 50) 111.08 0.000007 -0.28 110.80 |
|
118. A(C 6,C 7,C 8) 110.21 0.000036 0.22 110.43 |
|
119. A(H 50,C 7,H 51) 107.71 0.000016 -0.03 107.68 |
|
120. A(C 8,C 7,H 51) 109.33 0.000033 0.13 109.46 |
|
121. A(C 7,C 8,C 9) 109.56 -0.000080 0.18 109.75 |
|
122. A(C 9,C 8,H 52) 110.22 -0.000038 -0.04 110.19 |
|
123. A(C 7,C 8,H 52) 110.33 0.000058 -0.07 110.26 |
|
124. A(C 9,C 8,H 53) 109.34 0.000117 -0.04 109.31 |
|
125. A(H 52,C 8,H 53) 108.09 -0.000031 -0.01 108.08 |
|
126. A(C 7,C 8,H 53) 109.26 -0.000023 -0.03 109.22 |
|
127. A(C 8,C 9,H 55) 109.03 -0.000006 -0.02 109.01 |
|
128. A(C 10,C 9,H 55) 109.74 0.000000 0.13 109.88 |
|
129. A(C 8,C 9,C 10) 111.24 0.000000 -0.08 111.16 |
|
130. A(C 10,C 9,H 54) 109.70 0.000025 -0.09 109.61 |
|
131. A(C 8,C 9,H 54) 109.61 0.000032 -0.06 109.55 |
|
132. A(H 54,C 9,H 55) 107.44 -0.000054 0.12 107.56 |
|
133. A(C 11,C 10,C 35) 120.68 -0.000167 0.02 120.70 |
|
134. A(C 9,C 10,C 35) 119.22 0.000107 -0.10 119.12 |
|
135. A(C 9,C 10,C 11) 120.10 0.000059 0.08 120.18 |
|
136. A(C 10,C 11,C 37) 120.64 -0.000041 -0.04 120.60 |
|
137. A(C 12,C 11,C 37) 120.19 0.000242 -0.28 119.91 |
|
138. A(C 10,C 11,C 12) 119.08 -0.000196 0.30 119.38 |
|
139. A(H 56,C 12,H 57) 106.90 -0.000106 0.20 107.10 |
|
140. A(C 13,C 12,H 57) 108.22 0.000104 -0.10 108.13 |
|
141. A(C 11,C 12,C 13) 115.43 0.000031 -0.47 114.96 |
|
142. A(C 11,C 12,H 57) 108.57 -0.000079 0.30 108.87 |
|
143. A(C 13,C 12,H 56) 109.18 0.000095 0.05 109.23 |
|
144. A(C 11,C 12,H 56) 108.21 -0.000057 0.06 108.28 |
|
145. A(C 12,C 13,C 14) 114.32 -0.000121 -0.44 113.89 |
|
146. A(H 58,C 13,H 59) 106.72 -0.000137 0.17 106.88 |
|
147. A(C 12,C 13,H 59) 109.08 0.000071 0.07 109.15 |
|
148. A(C 14,C 13,H 59) 109.00 0.000001 0.33 109.34 |
|
149. A(C 14,C 13,H 58) 107.87 -0.000008 0.01 107.88 |
|
150. A(C 12,C 13,H 58) 109.57 0.000189 -0.11 109.46 |
|
151. A(C 13,C 14,C 15) 119.83 -0.000366 0.49 120.32 |
|
152. A(C 15,C 14,C 38) 119.79 0.000021 -0.00 119.78 |
|
153. A(C 13,C 14,C 38) 120.31 0.000347 -0.51 119.80 |
|
154. A(C 14,C 15,C 16) 120.95 -0.000016 -0.04 120.91 |
|
155. A(C 16,C 15,H 60) 119.46 0.000051 -0.00 119.46 |
|
156. A(C 14,C 15,H 60) 119.58 -0.000036 0.05 119.62 |
|
157. A(C 15,C 16,H 61) 119.59 0.000064 -0.02 119.57 |
|
158. A(C 17,C 16,H 61) 119.91 0.000017 -0.01 119.90 |
|
159. A(C 15,C 16,C 17) 120.50 -0.000081 0.02 120.53 |
|
160. A(C 18,C 17,C 39) 118.94 0.000115 -0.13 118.80 |
|
161. A(C 16,C 17,C 39) 119.52 -0.000023 -0.00 119.52 |
|
162. A(C 16,C 17,C 18) 121.45 -0.000094 0.14 121.60 |
|
163. A(C 19,C 18,H 62) 109.16 0.000039 -0.01 109.16 |
|
164. A(C 19,C 18,H 63) 110.48 0.000029 -0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.66 -0.000023 0.03 107.68 |
|
166. A(C 17,C 18,H 63) 110.32 0.000010 0.03 110.34 |
|
167. A(C 17,C 18,H 62) 108.34 -0.000017 0.04 108.38 |
|
168. A(C 17,C 18,C 19) 110.80 -0.000039 -0.08 110.72 |
|
169. A(C 20,C 19,H 65) 110.37 0.000008 0.00 110.38 |
|
170. A(C 20,C 19,H 64) 108.00 -0.000014 -0.01 107.99 |
|
171. A(C 18,C 19,C 20) 111.06 -0.000036 0.03 111.09 |
|
172. A(C 18,C 19,H 64) 108.88 0.000023 -0.05 108.83 |
|
173. A(H 64,C 19,H 65) 107.70 -0.000007 0.00 107.70 |
|
174. A(C 18,C 19,H 65) 110.71 0.000026 0.02 110.73 |
|
175. A(C 19,C 20,C 21) 121.63 0.000001 0.04 121.67 |
|
176. A(C 21,C 20,C 40) 120.06 -0.000044 -0.01 120.05 |
|
177. A(C 19,C 20,C 40) 118.22 0.000043 -0.04 118.18 |
|
178. A(C 20,C 21,C 22) 121.79 -0.000028 0.01 121.80 |
|
179. A(C 22,C 21,H 66) 117.99 0.000012 -0.02 117.97 |
|
180. A(C 20,C 21,H 66) 120.21 0.000016 0.01 120.22 |
|
181. A(C 21,C 22,C 23) 121.77 -0.000056 -0.01 121.76 |
|
182. A(C 23,C 22,C 42) 119.71 0.000007 -0.01 119.69 |
|
183. A(C 21,C 22,C 42) 118.52 0.000048 0.02 118.53 |
|
184. A(C 22,C 23,C 24) 121.34 -0.000058 0.00 121.34 |
|
185. A(C 24,C 23,H 67) 119.23 0.000047 -0.00 119.22 |
|
186. A(C 22,C 23,H 67) 119.44 0.000011 -0.00 119.43 |
|
187. A(C 23,C 24,C 29) 119.09 0.000009 0.02 119.11 |
|
188. A(C 23,C 24,C 25) 122.22 -0.000119 -0.02 122.20 |
|
189. A(C 25,C 24,C 29) 118.67 0.000109 -0.00 118.67 |
|
190. A(C 24,C 25,C 26) 120.94 0.000048 -0.00 120.94 |
|
191. A(C 26,C 25,H 68) 120.65 -0.000001 0.02 120.67 |
|
192. A(C 24,C 25,H 68) 118.41 -0.000047 -0.01 118.39 |
|
193. A(C 25,C 26,C 27) 120.76 -0.000111 -0.00 120.76 |
|
194. A(C 27,C 26,H 69) 118.71 0.000050 -0.01 118.69 |
|
195. A(C 25,C 26,H 69) 120.53 0.000060 0.01 120.54 |
|
196. A(C 26,C 27,C 28) 119.42 -0.000005 0.01 119.43 |
|
197. A(C 0,C 27,C 28) 119.23 -0.000018 0.02 119.25 |
|
198. A(C 0,C 27,C 26) 121.36 0.000022 -0.04 121.32 |
|
199. A(C 29,C 28,C 33) 119.71 -0.000103 0.11 119.82 |
|
200. A(C 27,C 28,C 33) 118.88 -0.000064 -0.05 118.83 |
|
201. A(C 27,C 28,C 29) 121.02 0.000159 -0.02 120.99 |
|
202. A(C 28,C 29,C 30) 120.73 0.000164 -0.01 120.72 |
|
203. A(C 24,C 29,C 30) 120.10 0.000037 -0.01 120.09 |
|
204. A(C 24,C 29,C 28) 119.17 -0.000201 0.02 119.19 |
|
205. A(C 31,C 30,C 42) 120.00 0.000048 0.02 120.02 |
|
206. A(C 29,C 30,C 42) 119.60 -0.000058 -0.01 119.59 |
|
207. A(C 29,C 30,C 31) 120.30 0.000014 -0.02 120.27 |
|
208. A(C 32,C 31,C 34) 119.89 0.000221 -0.07 119.82 |
|
209. A(C 30,C 31,C 34) 119.31 -0.000018 0.01 119.32 |
|
210. A(C 30,C 31,C 32) 120.78 -0.000203 0.06 120.84 |
|
211. A(C 31,C 32,C 33) 119.53 0.000219 0.01 119.54 |
|
212. A(C 5,C 32,C 33) 119.80 -0.000077 0.02 119.82 |
|
213. A(C 5,C 32,C 31) 120.52 -0.000156 -0.00 120.52 |
|
214. A(C 28,C 33,C 32) 114.61 -0.000087 -0.03 114.58 |
|
215. A(C 2,C 33,C 32) 111.34 0.000128 -0.08 111.26 |
|
216. A(C 2,C 33,C 28) 112.44 0.000087 -0.12 112.32 |
|
217. A(C 32,C 33,H 70) 106.22 -0.000013 0.11 106.32 |
|
218. A(C 28,C 33,H 70) 104.91 -0.000010 0.11 105.02 |
|
219. A(C 2,C 33,H 70) 106.58 -0.000129 0.04 106.62 |
|
220. A(C 35,C 34,C 36) 119.92 -0.000097 -0.01 119.91 |
|
221. A(C 31,C 34,C 36) 120.44 0.000023 -0.03 120.40 |
|
222. A(C 31,C 34,C 35) 119.64 0.000074 0.05 119.69 |
|
223. A(C 10,C 35,C 34) 118.78 0.000170 0.01 118.78 |
|
224. A(C 6,C 35,C 34) 119.07 -0.000152 -0.02 119.05 |
|
225. A(C 6,C 35,C 10) 122.15 -0.000018 0.01 122.16 |
|
226. A(C 37,C 36,C 41) 120.20 -0.000117 -0.01 120.20 |
|
227. A(C 34,C 36,C 41) 119.74 0.000100 0.02 119.77 |
|
228. A(C 34,C 36,C 37) 120.05 0.000016 -0.02 120.03 |
|
229. A(C 36,C 37,C 38) 119.55 0.000045 -0.02 119.53 |
|
230. A(C 11,C 37,C 38) 120.80 -0.000165 -0.02 120.78 |
|
231. A(C 11,C 37,C 36) 119.47 0.000119 0.04 119.51 |
|
232. A(C 37,C 38,C 39) 119.87 0.000024 0.01 119.88 |
|
233. A(C 14,C 38,C 39) 119.02 0.000028 0.02 119.04 |
|
234. A(C 14,C 38,C 37) 121.10 -0.000051 -0.02 121.08 |
|
235. A(C 38,C 39,C 40) 119.77 -0.000054 -0.03 119.74 |
|
236. A(C 17,C 39,C 40) 120.40 -0.000026 0.07 120.47 |
|
237. A(C 17,C 39,C 38) 119.83 0.000079 -0.04 119.79 |
|
238. A(C 39,C 40,C 41) 119.86 0.000009 -0.02 119.84 |
|
239. A(C 20,C 40,C 41) 119.81 0.000030 0.03 119.83 |
|
240. A(C 20,C 40,C 39) 120.30 -0.000038 -0.01 120.29 |
|
241. A(C 40,C 41,C 42) 120.05 0.000033 0.01 120.06 |
|
242. A(C 36,C 41,C 42) 119.56 -0.000139 0.00 119.56 |
|
243. A(C 36,C 41,C 40) 120.38 0.000107 -0.01 120.37 |
|
244. A(C 30,C 42,C 41) 120.66 -0.000013 -0.02 120.64 |
|
245. A(C 22,C 42,C 41) 119.36 -0.000046 -0.01 119.35 |
|
246. A(C 22,C 42,C 30) 119.98 0.000059 0.03 120.01 |
|
247. D(C 2,C 1,C 0,C 27) -0.80 -0.000029 0.29 -0.51 |
|
248. D(H 44,C 1,C 0,C 27) -176.94 -0.000023 0.29 -176.66 |
|
249. D(H 44,C 1,C 0,H 43) 1.36 0.000027 0.05 1.41 |
|
250. D(C 2,C 1,C 0,H 43) 177.51 0.000021 0.05 177.56 |
|
251. D(C 3,C 2,C 1,H 44) -34.07 -0.000101 -0.01 -34.09 |
|
252. D(C 33,C 2,C 1,C 0) 29.80 -0.000040 -0.10 29.70 |
|
253. D(C 33,C 2,C 1,H 44) -153.89 -0.000047 -0.10 -153.99 |
|
254. D(H 45,C 2,C 1,H 44) 86.32 -0.000143 -0.07 86.26 |
|
255. D(H 45,C 2,C 1,C 0) -89.98 -0.000136 -0.07 -90.05 |
|
256. D(C 3,C 2,C 1,C 0) 149.62 -0.000094 -0.02 149.60 |
|
257. D(H 46,C 3,C 2,C 33) 174.74 0.000060 0.07 174.81 |
|
258. D(C 4,C 3,C 2,C 33) -64.53 0.000024 0.07 -64.46 |
|
259. D(C 4,C 3,C 2,C 1) 173.68 0.000069 0.01 173.69 |
|
260. D(H 47,C 3,C 2,C 33) 56.46 0.000048 0.11 56.57 |
|
261. D(H 46,C 3,C 2,C 1) 52.95 0.000105 0.00 52.95 |
|
262. D(H 47,C 3,C 2,H 45) 174.45 0.000140 0.05 174.49 |
|
263. D(C 4,C 3,C 2,H 45) 53.46 0.000115 0.01 53.47 |
|
264. D(H 47,C 3,C 2,C 1) -65.33 0.000093 0.04 -65.29 |
|
265. D(H 46,C 3,C 2,H 45) -67.27 0.000152 0.01 -67.27 |
|
266. D(H 48,C 4,C 3,C 2) -79.97 0.000118 -0.52 -80.49 |
|
267. D(C 5,C 4,C 3,C 2) 40.13 0.000113 -0.30 39.83 |
|
268. D(H 48,C 4,C 3,H 47) 159.82 0.000063 -0.60 159.22 |
|
269. D(H 49,C 4,C 3,C 2) 163.68 0.000148 -0.55 163.13 |
|
270. D(H 49,C 4,C 3,H 46) -74.59 0.000096 -0.62 -75.20 |
|
271. D(H 49,C 4,C 3,H 47) 43.47 0.000092 -0.62 42.85 |
|
272. D(C 5,C 4,C 3,H 46) 161.86 0.000061 -0.37 161.49 |
|
273. D(C 5,C 4,C 3,H 47) -80.08 0.000058 -0.38 -80.45 |
|
274. D(H 48,C 4,C 3,H 46) 41.76 0.000066 -0.59 41.17 |
|
275. D(C 6,C 5,C 4,H 48) -67.16 0.000046 0.20 -66.96 |
|
276. D(C 6,C 5,C 4,H 49) 48.99 -0.000006 0.21 49.19 |
|
277. D(C 6,C 5,C 4,C 3) 172.21 0.000057 0.03 172.24 |
|
278. D(C 32,C 5,C 4,H 48) 109.39 -0.000166 0.55 109.94 |
|
279. D(C 32,C 5,C 4,H 49) -134.46 -0.000219 0.56 -133.90 |
|
280. D(C 32,C 5,C 4,C 3) -11.23 -0.000156 0.38 -10.85 |
|
281. D(C 35,C 6,C 5,C 4) -179.21 0.000042 0.24 -178.97 |
|
282. D(C 35,C 6,C 5,C 32) 4.20 0.000256 -0.11 4.09 |
|
283. D(C 7,C 6,C 5,C 4) -2.12 -0.000201 0.71 -1.41 |
|
284. D(C 7,C 6,C 5,C 32) -178.71 0.000013 0.36 -178.35 |
|
285. D(H 51,C 7,C 6,C 35) 87.92 -0.000310 2.08 89.99 |
|
286. D(H 50,C 7,C 6,C 5) 29.32 -0.000079 1.52 30.84 |
|
287. D(C 8,C 7,C 6,C 35) -32.11 -0.000347 1.70 -30.41 |
|
288. D(C 8,C 7,C 6,C 5) 150.74 -0.000115 1.25 151.99 |
|
289. D(H 51,C 7,C 6,C 5) -89.24 -0.000077 1.64 -87.60 |
|
290. D(H 50,C 7,C 6,C 35) -153.52 -0.000311 1.96 -151.56 |
|
291. D(H 53,C 8,C 7,H 51) -179.62 0.000136 -1.45 -181.07 |
|
292. D(H 53,C 8,C 7,H 50) 62.64 0.000128 -1.38 61.26 |
|
293. D(H 52,C 8,C 7,H 51) 61.67 0.000154 -1.37 60.30 |
|
294. D(H 52,C 8,C 7,C 6) -178.47 0.000148 -0.98 -179.45 |
|
295. D(H 52,C 8,C 7,H 50) -56.06 0.000146 -1.31 -57.37 |
|
296. D(C 9,C 8,C 7,H 51) -59.86 0.000217 -1.40 -61.25 |
|
297. D(H 53,C 8,C 7,C 6) -59.77 0.000131 -1.05 -60.82 |
|
298. D(C 9,C 8,C 7,H 50) -177.59 0.000209 -1.33 -178.92 |
|
299. D(C 9,C 8,C 7,C 6) 60.00 0.000211 -1.00 59.00 |
|
300. D(H 55,C 9,C 8,H 53) -56.30 0.000080 -0.47 -56.77 |
|
301. D(H 55,C 9,C 8,C 7) -176.02 0.000085 -0.52 -176.54 |
|
302. D(H 55,C 9,C 8,H 52) 62.38 0.000090 -0.53 61.86 |
|
303. D(H 54,C 9,C 8,H 52) -54.97 0.000141 -0.63 -55.59 |
|
304. D(H 54,C 9,C 8,H 53) -173.66 0.000130 -0.57 -174.22 |
|
305. D(C 10,C 9,C 8,H 53) 64.85 0.000077 -0.37 64.49 |
|
306. D(H 54,C 9,C 8,C 7) 66.63 0.000136 -0.62 66.01 |
|
307. D(C 10,C 9,C 8,H 52) -176.46 0.000087 -0.42 -176.88 |
|
308. D(C 10,C 9,C 8,C 7) -54.86 0.000082 -0.42 -55.28 |
|
309. D(C 11,C 10,C 9,C 8) -157.84 -0.000113 0.84 -156.99 |
|
310. D(C 11,C 10,C 9,H 54) 80.72 -0.000171 1.03 81.75 |
|
311. D(C 35,C 10,C 9,H 55) 142.76 -0.000172 1.11 143.87 |
|
312. D(C 35,C 10,C 9,C 8) 22.02 -0.000165 1.10 23.12 |
|
313. D(C 11,C 10,C 9,H 55) -37.10 -0.000120 0.86 -36.24 |
|
314. D(C 35,C 10,C 9,H 54) -99.42 -0.000223 1.28 -98.14 |
|
315. D(C 37,C 11,C 10,C 35) -6.13 0.000084 -0.19 -6.32 |
|
316. D(C 37,C 11,C 10,C 9) 173.73 0.000032 0.07 173.79 |
|
317. D(C 12,C 11,C 10,C 35) 177.29 -0.000042 0.31 177.60 |
|
318. D(C 12,C 11,C 10,C 9) -2.86 -0.000094 0.56 -2.29 |
|
319. D(H 57,C 12,C 11,C 37) 140.04 -0.000230 1.97 142.02 |
|
320. D(H 57,C 12,C 11,C 10) -43.36 -0.000114 1.49 -41.87 |
|
321. D(H 56,C 12,C 11,C 37) -104.28 -0.000427 2.40 -101.88 |
|
322. D(H 56,C 12,C 11,C 10) 72.32 -0.000311 1.92 74.24 |
|
323. D(C 13,C 12,C 11,C 37) 18.37 -0.000326 2.19 20.56 |
|
324. D(C 13,C 12,C 11,C 10) -165.03 -0.000210 1.71 -163.32 |
|
325. D(H 59,C 13,C 12,H 56) -32.16 0.000691 -4.10 -36.26 |
|
326. D(H 58,C 13,C 12,H 57) -32.64 0.000691 -4.06 -36.70 |
|
327. D(H 58,C 13,C 12,H 56) -148.65 0.000709 -4.28 -152.93 |
|
328. D(H 58,C 13,C 12,C 11) 89.22 0.000688 -4.07 85.15 |
|
329. D(H 59,C 13,C 12,C 11) -154.29 0.000671 -3.88 -158.18 |
|
330. D(C 14,C 13,C 12,H 57) -153.84 0.000644 -3.70 -157.54 |
|
331. D(C 14,C 13,C 12,H 56) 90.15 0.000662 -3.91 86.24 |
|
332. D(H 59,C 13,C 12,H 57) 83.85 0.000673 -3.88 79.97 |
|
333. D(C 14,C 13,C 12,C 11) -31.99 0.000642 -3.70 -35.68 |
|
334. D(C 38,C 14,C 13,H 58) -94.36 -0.000629 3.60 -90.76 |
|
335. D(C 38,C 14,C 13,H 59) 150.13 -0.000464 3.22 153.35 |
|
336. D(C 15,C 14,C 13,H 58) 82.38 -0.000591 3.17 85.55 |
|
337. D(C 15,C 14,C 13,H 59) -33.13 -0.000425 2.79 -30.34 |
|
338. D(C 38,C 14,C 13,C 12) 27.78 -0.000473 3.18 30.96 |
|
339. D(C 15,C 14,C 13,C 12) -155.48 -0.000435 2.75 -152.73 |
|
340. D(H 60,C 15,C 14,C 38) 179.45 -0.000019 0.10 179.55 |
|
341. D(H 60,C 15,C 14,C 13) 2.69 -0.000068 0.54 3.24 |
|
342. D(C 16,C 15,C 14,C 38) -1.88 -0.000027 0.20 -1.67 |
|
343. D(C 16,C 15,C 14,C 13) -178.64 -0.000076 0.64 -177.99 |
|
344. D(H 61,C 16,C 15,C 14) -176.60 -0.000017 0.06 -176.54 |
|
345. D(C 17,C 16,C 15,H 60) -177.54 -0.000059 0.37 -177.16 |
|
346. D(C 17,C 16,C 15,C 14) 3.79 -0.000050 0.27 4.06 |
|
347. D(H 61,C 16,C 15,H 60) 2.07 -0.000026 0.16 2.23 |
|
348. D(C 39,C 17,C 16,H 61) -179.75 0.000019 -0.13 -179.88 |
|
349. D(C 39,C 17,C 16,C 15) -0.14 0.000052 -0.34 -0.49 |
|
350. D(C 18,C 17,C 16,H 61) 3.61 0.000044 -0.21 3.40 |
|
351. D(C 18,C 17,C 16,C 15) -176.78 0.000077 -0.43 -177.20 |
|
352. D(H 63,C 18,C 17,C 39) 160.65 -0.000037 0.33 160.98 |
|
353. D(H 62,C 18,C 17,C 39) -81.74 -0.000069 0.40 -81.34 |
|
354. D(H 62,C 18,C 17,C 16) 94.91 -0.000098 0.49 95.40 |
|
355. D(H 63,C 18,C 17,C 16) -22.70 -0.000067 0.42 -22.28 |
|
356. D(C 19,C 18,C 17,C 39) 37.98 -0.000055 0.37 38.35 |
|
357. D(C 19,C 18,C 17,C 16) -145.36 -0.000085 0.46 -144.91 |
|
358. D(H 65,C 19,C 18,H 63) 62.85 0.000053 -0.23 62.62 |
|
359. D(H 65,C 19,C 18,C 17) -174.58 0.000060 -0.26 -174.84 |
|
360. D(H 64,C 19,C 18,H 63) -55.36 0.000032 -0.22 -55.58 |
|
361. D(H 64,C 19,C 18,H 62) -173.56 0.000019 -0.25 -173.81 |
|
362. D(H 64,C 19,C 18,C 17) 67.21 0.000039 -0.24 66.96 |
|
363. D(C 20,C 19,C 18,H 63) -174.16 0.000057 -0.20 -174.36 |
|
364. D(H 65,C 19,C 18,H 62) -55.35 0.000040 -0.26 -55.61 |
|
365. D(C 20,C 19,C 18,H 62) 67.64 0.000043 -0.23 67.41 |
|
366. D(C 20,C 19,C 18,C 17) -51.59 0.000063 -0.22 -51.81 |
|
367. D(C 40,C 20,C 19,H 65) 161.54 0.000066 -0.15 161.39 |
|
368. D(C 40,C 20,C 19,H 64) -80.97 0.000053 -0.14 -81.12 |
|
369. D(C 40,C 20,C 19,C 18) 38.35 0.000052 -0.19 38.16 |
|
370. D(C 21,C 20,C 19,H 65) -22.00 0.000076 -0.26 -22.26 |
|
371. D(C 21,C 20,C 19,H 64) 95.49 0.000064 -0.26 95.23 |
|
372. D(C 21,C 20,C 19,C 18) -145.18 0.000062 -0.30 -145.49 |
|
373. D(C 22,C 21,C 20,C 19) -173.59 0.000030 -0.08 -173.67 |
|
374. D(H 66,C 21,C 20,C 40) -178.76 0.000040 -0.18 -178.94 |
|
375. D(H 66,C 21,C 20,C 19) 4.84 0.000026 -0.06 4.78 |
|
376. D(C 22,C 21,C 20,C 40) 2.81 0.000043 -0.20 2.61 |
|
377. D(C 42,C 22,C 21,H 66) -175.26 0.000014 -0.17 -175.44 |
|
378. D(C 42,C 22,C 21,C 20) 3.20 0.000010 -0.15 3.04 |
|
379. D(C 23,C 22,C 21,H 66) 3.49 -0.000010 -0.12 3.37 |
|
380. D(C 23,C 22,C 21,C 20) -178.05 -0.000014 -0.11 -178.15 |
|
381. D(H 67,C 23,C 22,C 42) -178.15 0.000033 -0.13 -178.28 |
|
382. D(H 67,C 23,C 22,C 21) 3.11 0.000057 -0.18 2.93 |
|
383. D(C 24,C 23,C 22,C 42) 2.31 0.000051 -0.19 2.12 |
|
384. D(C 24,C 23,C 22,C 21) -176.43 0.000075 -0.24 -176.67 |
|
385. D(C 29,C 24,C 23,H 67) -177.84 0.000002 -0.18 -178.02 |
|
386. D(C 29,C 24,C 23,C 22) 1.70 -0.000015 -0.11 1.58 |
|
387. D(C 25,C 24,C 23,H 67) 0.40 -0.000040 -0.02 0.38 |
|
388. D(C 25,C 24,C 23,C 22) 179.94 -0.000057 0.04 179.98 |
|
389. D(H 68,C 25,C 24,C 29) -179.79 0.000044 -0.15 -179.95 |
|
390. D(H 68,C 25,C 24,C 23) 1.95 0.000088 -0.31 1.65 |
|
391. D(C 26,C 25,C 24,C 29) 0.59 0.000062 -0.22 0.37 |
|
392. D(C 26,C 25,C 24,C 23) -177.66 0.000105 -0.37 -178.03 |
|
393. D(H 69,C 26,C 25,H 68) 0.48 -0.000030 0.01 0.50 |
|
394. D(H 69,C 26,C 25,C 24) -179.91 -0.000048 0.08 -179.83 |
|
395. D(C 27,C 26,C 25,H 68) -178.75 -0.000009 -0.05 -178.80 |
|
396. D(C 27,C 26,C 25,C 24) 0.86 -0.000028 0.01 0.87 |
|
397. D(C 28,C 27,C 26,H 69) 179.61 -0.000021 0.13 179.74 |
|
398. D(C 28,C 27,C 26,C 25) -1.14 -0.000040 0.20 -0.94 |
|
399. D(C 0,C 27,C 26,H 69) -0.88 -0.000065 0.45 -0.43 |
|
400. D(C 0,C 27,C 26,C 25) 178.36 -0.000085 0.52 178.88 |
|
401. D(C 28,C 27,C 0,H 43) 169.34 -0.000006 0.10 169.45 |
|
402. D(C 28,C 27,C 0,C 1) -12.29 0.000042 -0.13 -12.42 |
|
403. D(C 26,C 27,C 0,H 43) -10.16 0.000039 -0.22 -10.38 |
|
404. D(C 26,C 27,C 0,C 1) 168.20 0.000086 -0.44 167.76 |
|
405. D(C 33,C 28,C 27,C 26) 172.72 -0.000011 0.12 172.84 |
|
406. D(C 33,C 28,C 27,C 0) -6.80 0.000033 -0.19 -6.99 |
|
407. D(C 29,C 28,C 27,C 26) -0.06 0.000074 -0.19 -0.25 |
|
408. D(C 29,C 28,C 27,C 0) -179.57 0.000117 -0.50 -180.08 |
|
409. D(C 30,C 29,C 28,C 33) 9.36 0.000004 -0.22 9.14 |
|
410. D(C 30,C 29,C 28,C 27) -177.92 -0.000078 0.08 -177.85 |
|
411. D(C 24,C 29,C 28,C 33) -171.23 0.000040 -0.32 -171.54 |
|
412. D(C 24,C 29,C 28,C 27) 1.49 -0.000042 -0.02 1.48 |
|
413. D(C 30,C 29,C 24,C 25) 177.67 0.000011 0.13 177.80 |
|
414. D(C 30,C 29,C 24,C 23) -4.02 -0.000033 0.27 -3.75 |
|
415. D(C 28,C 29,C 24,C 25) -1.74 -0.000026 0.22 -1.53 |
|
416. D(C 28,C 29,C 24,C 23) 176.56 -0.000070 0.36 176.93 |
|
417. D(C 42,C 30,C 29,C 28) -178.30 0.000076 -0.21 -178.52 |
|
418. D(C 42,C 30,C 29,C 24) 2.29 0.000041 -0.12 2.17 |
|
419. D(C 31,C 30,C 29,C 28) 5.32 0.000006 -0.08 5.24 |
|
420. D(C 31,C 30,C 29,C 24) -174.09 -0.000029 0.01 -174.07 |
|
421. D(C 34,C 31,C 30,C 42) -2.86 -0.000068 0.39 -2.47 |
|
422. D(C 34,C 31,C 30,C 29) 173.50 -0.000002 0.25 173.75 |
|
423. D(C 32,C 31,C 30,C 42) 178.26 -0.000091 0.37 178.63 |
|
424. D(C 32,C 31,C 30,C 29) -5.38 -0.000025 0.24 -5.14 |
|
425. D(C 33,C 32,C 31,C 34) 171.87 -0.000011 -0.09 171.78 |
|
426. D(C 33,C 32,C 31,C 30) -9.26 0.000010 -0.08 -9.33 |
|
427. D(C 5,C 32,C 31,C 34) -3.68 0.000200 -0.69 -4.37 |
|
428. D(C 5,C 32,C 31,C 30) 175.20 0.000221 -0.68 174.52 |
|
429. D(C 33,C 32,C 5,C 6) -175.95 -0.000130 0.08 -175.87 |
|
430. D(C 33,C 32,C 5,C 4) 7.53 0.000080 -0.27 7.26 |
|
431. D(C 31,C 32,C 5,C 6) -0.41 -0.000328 0.69 0.27 |
|
432. D(C 31,C 32,C 5,C 4) -176.93 -0.000118 0.34 -176.60 |
|
433. D(H 70,C 33,C 32,C 5) 82.76 -0.000145 0.17 82.94 |
|
434. D(C 28,C 33,C 32,C 31) 22.52 -0.000000 -0.23 22.29 |
|
435. D(C 28,C 33,C 32,C 5) -161.90 -0.000213 0.37 -161.53 |
|
436. D(C 2,C 33,C 32,C 5) -32.87 -0.000051 0.11 -32.76 |
|
437. D(H 70,C 33,C 28,C 29) 93.47 -0.000028 0.56 94.03 |
|
438. D(H 70,C 33,C 28,C 27) -79.40 0.000036 0.26 -79.14 |
|
439. D(C 32,C 33,C 28,C 29) -22.62 0.000040 0.37 -22.25 |
|
440. D(C 32,C 33,C 28,C 27) 164.50 0.000104 0.07 164.58 |
|
441. D(C 2,C 33,C 28,C 29) -151.10 -0.000144 0.61 -150.49 |
|
442. D(C 2,C 33,C 28,C 27) 36.03 -0.000080 0.31 36.34 |
|
443. D(H 70,C 33,C 2,H 45) -172.00 0.000053 -0.06 -172.06 |
|
444. D(H 70,C 33,C 2,C 3) -54.69 0.000068 -0.12 -54.81 |
|
445. D(H 70,C 33,C 2,C 1) 69.03 0.000033 -0.09 68.94 |
|
446. D(C 32,C 33,C 2,H 45) -56.59 0.000030 0.04 -56.54 |
|
447. D(C 32,C 33,C 2,C 3) 60.72 0.000045 -0.02 60.70 |
|
448. D(C 2,C 33,C 32,C 31) 151.55 0.000162 -0.49 151.06 |
|
449. D(C 32,C 33,C 2,C 1) -175.56 0.000010 0.02 -175.54 |
|
450. D(C 28,C 33,C 2,H 45) 73.58 0.000097 -0.16 73.43 |
|
451. D(C 28,C 33,C 2,C 3) -169.11 0.000111 -0.22 -169.33 |
|
452. D(H 70,C 33,C 32,C 31) -92.82 0.000067 -0.43 -93.24 |
|
453. D(C 28,C 33,C 2,C 1) -45.39 0.000076 -0.18 -45.57 |
|
454. D(C 36,C 34,C 31,C 32) -175.08 0.000019 0.03 -175.05 |
|
455. D(C 36,C 34,C 31,C 30) 6.03 -0.000000 0.01 6.05 |
|
456. D(C 35,C 34,C 31,C 32) 3.99 -0.000003 0.13 4.11 |
|
457. D(C 35,C 34,C 31,C 30) -174.91 -0.000022 0.11 -174.79 |
|
458. D(C 10,C 35,C 34,C 31) -179.84 -0.000103 0.57 -179.26 |
|
459. D(C 6,C 35,C 34,C 36) 178.79 -0.000076 0.54 179.33 |
|
460. D(C 6,C 35,C 34,C 31) -0.28 -0.000055 0.44 0.16 |
|
461. D(C 34,C 35,C 10,C 11) 6.24 0.000039 -0.35 5.89 |
|
462. D(C 34,C 35,C 10,C 9) -173.61 0.000091 -0.61 -174.22 |
|
463. D(C 6,C 35,C 10,C 11) -173.31 -0.000009 -0.21 -173.52 |
|
464. D(C 6,C 35,C 10,C 9) 6.84 0.000043 -0.47 6.37 |
|
465. D(C 34,C 35,C 6,C 7) 179.01 0.000165 -0.88 178.14 |
|
466. D(C 34,C 35,C 6,C 5) -3.82 -0.000064 -0.45 -4.27 |
|
467. D(C 10,C 35,C 6,C 7) -1.44 0.000215 -1.02 -2.46 |
|
468. D(C 10,C 35,C 34,C 36) -0.77 -0.000123 0.67 -0.10 |
|
469. D(C 10,C 35,C 6,C 5) 175.72 -0.000014 -0.59 175.13 |
|
470. D(C 41,C 36,C 34,C 35) 176.19 0.000101 -0.59 175.60 |
|
471. D(C 41,C 36,C 34,C 31) -4.75 0.000081 -0.49 -5.24 |
|
472. D(C 37,C 36,C 34,C 35) -4.78 0.000067 -0.45 -5.23 |
|
473. D(C 37,C 36,C 34,C 31) 174.28 0.000047 -0.35 173.93 |
|
474. D(C 38,C 37,C 36,C 34) -179.86 0.000031 -0.17 -180.02 |
|
475. D(C 11,C 37,C 36,C 41) -175.99 0.000021 0.05 -175.93 |
|
476. D(C 11,C 37,C 36,C 34) 4.98 0.000053 -0.09 4.90 |
|
477. D(C 38,C 37,C 11,C 12) 1.91 0.000001 0.02 1.93 |
|
478. D(C 38,C 37,C 11,C 10) -174.63 -0.000111 0.50 -174.14 |
|
479. D(C 36,C 37,C 11,C 12) 177.01 -0.000010 -0.06 176.95 |
|
480. D(C 38,C 37,C 36,C 41) -0.83 -0.000001 -0.03 -0.86 |
|
481. D(C 36,C 37,C 11,C 10) 0.46 -0.000123 0.41 0.88 |
|
482. D(C 39,C 38,C 37,C 36) -4.08 0.000112 -0.61 -4.69 |
|
483. D(C 39,C 38,C 37,C 11) 171.01 0.000104 -0.69 170.33 |
|
484. D(C 14,C 38,C 37,C 36) 177.12 0.000111 -0.62 176.50 |
|
485. D(C 14,C 38,C 37,C 11) -7.79 0.000103 -0.69 -8.48 |
|
486. D(C 39,C 38,C 14,C 15) -3.55 0.000095 -0.59 -4.14 |
|
487. D(C 39,C 38,C 14,C 13) 173.19 0.000121 -1.00 172.19 |
|
488. D(C 37,C 38,C 14,C 15) 175.26 0.000096 -0.58 174.68 |
|
489. D(C 37,C 38,C 14,C 13) -8.00 0.000122 -1.00 -8.99 |
|
490. D(C 40,C 39,C 38,C 14) -173.82 -0.000135 0.76 -173.06 |
|
491. D(C 17,C 39,C 38,C 37) -171.71 -0.000083 0.51 -171.20 |
|
492. D(C 17,C 39,C 38,C 14) 7.12 -0.000083 0.52 7.63 |
|
493. D(C 40,C 39,C 17,C 18) -7.63 0.000037 -0.20 -7.84 |
|
494. D(C 40,C 39,C 17,C 16) 175.65 0.000068 -0.29 175.35 |
|
495. D(C 38,C 39,C 17,C 18) 171.43 -0.000016 0.04 171.46 |
|
496. D(C 40,C 39,C 38,C 37) 7.36 -0.000136 0.75 8.11 |
|
497. D(C 38,C 39,C 17,C 16) -5.29 0.000015 -0.05 -5.35 |
|
498. D(C 41,C 40,C 20,C 21) -6.48 -0.000056 0.33 -6.16 |
|
499. D(C 41,C 40,C 20,C 19) 170.04 -0.000044 0.21 170.25 |
|
500. D(C 39,C 40,C 20,C 21) 175.49 -0.000091 0.52 176.01 |
|
501. D(C 39,C 40,C 20,C 19) -7.99 -0.000079 0.41 -7.58 |
|
502. D(C 41,C 40,C 39,C 38) -5.76 0.000041 -0.25 -6.01 |
|
503. D(C 41,C 40,C 39,C 17) 173.30 -0.000010 -0.01 173.29 |
|
504. D(C 20,C 40,C 39,C 38) 172.27 0.000077 -0.45 171.82 |
|
505. D(C 20,C 40,C 39,C 17) -8.67 0.000025 -0.21 -8.88 |
|
506. D(C 42,C 41,C 40,C 39) -177.94 0.000051 -0.29 -178.23 |
|
507. D(C 42,C 41,C 40,C 20) 4.02 0.000017 -0.10 3.93 |
|
508. D(C 36,C 41,C 40,C 39) 0.85 0.000072 -0.38 0.47 |
|
509. D(C 36,C 41,C 40,C 20) -177.19 0.000038 -0.19 -177.38 |
|
510. D(C 42,C 41,C 36,C 37) -178.76 -0.000070 0.43 -178.33 |
|
511. D(C 42,C 41,C 36,C 34) 0.27 -0.000102 0.57 0.84 |
|
512. D(C 40,C 41,C 36,C 37) 2.45 -0.000092 0.52 2.97 |
|
513. D(C 40,C 41,C 36,C 34) -178.52 -0.000125 0.66 -177.86 |
|
514. D(C 30,C 42,C 41,C 36) 2.89 0.000033 -0.17 2.72 |
|
515. D(C 22,C 42,C 41,C 40) 1.98 0.000038 -0.25 1.72 |
|
516. D(C 22,C 42,C 41,C 36) -176.82 0.000014 -0.16 -176.98 |
|
517. D(C 41,C 42,C 30,C 31) -1.59 0.000047 -0.31 -1.90 |
|
518. D(C 41,C 42,C 30,C 29) -177.98 -0.000021 -0.17 -178.15 |
|
519. D(C 22,C 42,C 30,C 31) 178.12 0.000066 -0.32 177.80 |
|
520. D(C 22,C 42,C 30,C 29) 1.73 -0.000002 -0.18 1.55 |
|
521. D(C 41,C 42,C 22,C 23) 175.66 -0.000026 0.33 175.99 |
|
522. D(C 41,C 42,C 22,C 21) -5.56 -0.000051 0.38 -5.18 |
|
523. D(C 30,C 42,C 22,C 23) -4.05 -0.000045 0.34 -3.71 |
|
524. D(C 30,C 42,C 41,C 40) -178.31 0.000057 -0.26 -178.58 |
|
525. D(C 30,C 42,C 22,C 21) 174.73 -0.000069 0.39 175.12 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 61 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.955611 -2.577005 4.495254 |
|
C 5.826525 -2.090415 3.262453 |
|
C 6.949255 -1.360943 2.586238 |
|
C 6.948884 -1.520374 1.070807 |
|
C 8.020765 -0.626801 0.450725 |
|
C 9.323746 -0.559949 1.213692 |
|
C 10.405258 0.097220 0.637751 |
|
C 10.293148 0.703348 -0.732742 |
|
C 11.241689 1.883509 -0.870187 |
|
C 12.670789 1.424526 -0.629214 |
|
C 12.803745 0.740139 0.703839 |
|
C 14.027191 0.671894 1.326942 |
|
C 15.240090 1.241910 0.639527 |
|
C 16.578493 0.775213 1.205676 |
|
C 16.573281 0.583789 2.691177 |
|
C 17.735883 0.719476 3.413592 |
|
C 17.752417 0.503088 4.790851 |
|
C 16.623818 0.068522 5.442522 |
|
C 16.596395 -0.113014 6.932075 |
|
C 15.721637 -1.300574 7.314429 |
|
C 14.366214 -1.199816 6.678662 |
|
C 13.247606 -1.642442 7.309644 |
|
C 11.983754 -1.670639 6.661095 |
|
C 10.835358 -2.087138 7.317665 |
|
C 9.610459 -2.176766 6.652768 |
|
C 8.428135 -2.599685 7.304401 |
|
C 7.255021 -2.715826 6.621297 |
|
C 7.193351 -2.434190 5.239855 |
|
C 8.334937 -2.017073 4.579668 |
|
C 9.551236 -1.865063 5.264327 |
|
C 10.705089 -1.394494 4.592847 |
|
C 10.620563 -0.957940 3.224053 |
|
C 9.433727 -1.088684 2.503917 |
|
C 8.297067 -1.878014 3.086902 |
|
C 11.752415 -0.368063 2.613880 |
|
C 11.646538 0.164119 1.306688 |
|
C 12.993755 -0.323378 3.296809 |
|
C 14.140514 0.146719 2.639052 |
|
C 15.389858 0.187716 3.339877 |
|
C 15.439070 -0.149133 4.709889 |
|
C 14.282662 -0.694481 5.347552 |
|
C 13.075624 -0.774359 4.648080 |
|
C 11.912327 -1.281482 5.290295 |
|
H 5.130309 -3.067478 4.992107 |
|
H 4.888395 -2.150086 2.729052 |
|
H 6.856028 -0.289610 2.823694 |
|
H 5.974520 -1.253217 0.654557 |
|
H 7.139347 -2.567413 0.822739 |
|
H 7.624354 0.393262 0.387302 |
|
H 8.215330 -0.963648 -0.570621 |
|
H 9.273849 1.037706 -0.925850 |
|
H 10.542615 -0.054873 -1.483622 |
|
H 11.151039 2.327970 -1.863662 |
|
H 10.977594 2.645143 -0.132557 |
|
H 12.974934 0.737577 -1.427340 |
|
H 13.333982 2.290445 -0.669590 |
|
H 15.185524 2.335681 0.695948 |
|
H 15.205780 0.972894 -0.418669 |
|
H 16.857894 -0.178972 0.743910 |
|
H 17.353563 1.497008 0.936266 |
|
H 18.645659 1.017034 2.911153 |
|
H 18.664574 0.670115 5.346205 |
|
H 16.184727 0.797107 7.383653 |
|
H 17.609520 -0.245187 7.317001 |
|
H 16.197017 -2.220711 6.954512 |
|
H 15.627773 -1.377893 8.399305 |
|
H 13.304933 -2.010264 8.325148 |
|
H 10.888828 -2.354337 8.363987 |
|
H 8.477949 -2.834279 8.358239 |
|
H 6.354756 -3.036950 7.126214 |
|
H 8.404001 -2.909985 2.699692 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.254474 -4.869834 8.494800 |
|
1 C 6.0000 0 12.011 11.010536 -3.950312 6.165143 |
|
2 C 6.0000 0 12.011 13.132188 -2.571810 4.887282 |
|
3 C 6.0000 0 12.011 13.131488 -2.873090 2.023531 |
|
4 C 6.0000 0 12.011 15.157049 -1.184482 0.851746 |
|
5 C 6.0000 0 12.011 17.619327 -1.058150 2.293545 |
|
6 C 6.0000 0 12.011 19.663087 0.183720 1.205175 |
|
7 C 6.0000 0 12.011 19.451231 1.329135 -1.384681 |
|
8 C 6.0000 0 12.011 21.243713 3.559316 -1.644416 |
|
9 C 6.0000 0 12.011 23.944320 2.691965 -1.189042 |
|
10 C 6.0000 0 12.011 24.195571 1.398660 1.330062 |
|
11 C 6.0000 0 12.011 26.507550 1.269696 2.507557 |
|
12 C 6.0000 0 12.011 28.799597 2.346871 1.208530 |
|
13 C 6.0000 0 12.011 31.328811 1.464940 2.278397 |
|
14 C 6.0000 0 12.011 31.318962 1.103202 5.085588 |
|
15 C 6.0000 0 12.011 33.515961 1.359613 6.450754 |
|
16 C 6.0000 0 12.011 33.547206 0.950699 9.053396 |
|
17 C 6.0000 0 12.011 31.414464 0.129487 10.284875 |
|
18 C 6.0000 0 12.011 31.362641 -0.213566 13.099723 |
|
19 C 6.0000 0 12.011 29.709589 -2.457728 13.822267 |
|
20 C 6.0000 0 12.011 27.148209 -2.267324 12.620842 |
|
21 C 6.0000 0 12.011 25.034347 -3.103766 13.813226 |
|
22 C 6.0000 0 12.011 22.646014 -3.157051 12.587645 |
|
23 C 6.0000 0 12.011 20.475860 -3.944119 13.828382 |
|
24 C 6.0000 0 12.011 18.161136 -4.113492 12.571910 |
|
25 C 6.0000 0 12.011 15.926867 -4.912693 13.803318 |
|
26 C 6.0000 0 12.011 13.710004 -5.132167 12.512437 |
|
27 C 6.0000 0 12.011 13.593464 -4.599953 9.901890 |
|
28 C 6.0000 0 12.011 15.750748 -3.811716 8.654318 |
|
29 C 6.0000 0 12.011 18.049220 -3.524458 9.948137 |
|
30 C 6.0000 0 12.011 20.229687 -2.635212 8.679224 |
|
31 C 6.0000 0 12.011 20.069956 -1.810245 6.092577 |
|
32 C 6.0000 0 12.011 17.827160 -2.057314 4.731717 |
|
33 C 6.0000 0 12.011 15.679185 -3.548932 5.833398 |
|
34 C 6.0000 0 12.011 22.208845 -0.695538 4.939517 |
|
35 C 6.0000 0 12.011 22.008766 0.310141 2.469282 |
|
36 C 6.0000 0 12.011 24.554638 -0.611096 6.230066 |
|
37 C 6.0000 0 12.011 26.721698 0.277259 4.987086 |
|
38 C 6.0000 0 12.011 29.082617 0.354732 6.311452 |
|
39 C 6.0000 0 12.011 29.175613 -0.281821 8.900400 |
|
40 C 6.0000 0 12.011 26.990319 -1.312378 10.105409 |
|
41 C 6.0000 0 12.011 24.709349 -1.463326 8.783598 |
|
42 C 6.0000 0 12.011 22.511036 -2.421650 9.997208 |
|
43 H 1.0000 0 1.008 9.694879 -5.796693 9.433715 |
|
44 H 1.0000 0 1.008 9.237728 -4.063073 5.157161 |
|
45 H 1.0000 0 1.008 12.956016 -0.547284 5.336008 |
|
46 H 1.0000 0 1.008 11.290206 -2.368237 1.236933 |
|
47 H 1.0000 0 1.008 13.491410 -4.851708 1.554752 |
|
48 H 1.0000 0 1.008 14.407941 0.743157 0.731895 |
|
49 H 1.0000 0 1.008 15.524724 -1.821030 -1.078318 |
|
50 H 1.0000 0 1.008 17.525036 1.960980 -1.749603 |
|
51 H 1.0000 0 1.008 19.922655 -0.103695 -2.803640 |
|
52 H 1.0000 0 1.008 21.072410 4.399226 -3.521811 |
|
53 H 1.0000 0 1.008 20.744645 4.998596 -0.250496 |
|
54 H 1.0000 0 1.008 24.519073 1.393818 -2.697283 |
|
55 H 1.0000 0 1.008 25.197574 4.328314 -1.265341 |
|
56 H 1.0000 0 1.008 28.696481 4.413798 1.315151 |
|
57 H 1.0000 0 1.008 28.734760 1.838503 -0.791170 |
|
58 H 1.0000 0 1.008 31.856802 -0.338207 1.405786 |
|
59 H 1.0000 0 1.008 32.793481 2.828936 1.769286 |
|
60 H 1.0000 0 1.008 35.235190 1.921915 5.501282 |
|
61 H 1.0000 0 1.008 35.270932 1.266335 10.102864 |
|
62 H 1.0000 0 1.008 30.584701 1.506313 13.953083 |
|
63 H 1.0000 0 1.008 33.277171 -0.463337 13.827127 |
|
64 H 1.0000 0 1.008 30.607927 -4.196535 13.142122 |
|
65 H 1.0000 0 1.008 29.532211 -2.603840 15.872387 |
|
66 H 1.0000 0 1.008 25.142679 -3.798848 15.732249 |
|
67 H 1.0000 0 1.008 20.576902 -4.449051 15.805645 |
|
68 H 1.0000 0 1.008 16.021001 -5.356011 15.794782 |
|
69 H 1.0000 0 1.008 12.008748 -5.739004 13.466593 |
|
70 H 1.0000 0 1.008 15.881260 -5.499075 5.101679 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:42:01.876 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.83996689505705 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.5147559 -0.108515E+03 0.735E-02 1.50 0.0 T |
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2 -108.5147566 -0.716160E-06 0.433E-02 1.50 1.0 T |
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3 -108.5147552 0.146652E-05 0.498E-03 1.50 2.4 T |
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4 -108.5147570 -0.181090E-05 0.123E-03 1.50 9.6 T |
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5 -108.5147570 -0.338630E-07 0.709E-04 1.50 16.7 T |
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6 -108.5147570 -0.121825E-07 0.347E-04 1.50 34.2 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6499747 -17.6867 |
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... ... ... ... |
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94 2.0000 -0.3840738 -10.4512 |
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95 2.0000 -0.3826098 -10.4113 |
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96 2.0000 -0.3818100 -10.3896 |
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97 2.0000 -0.3736784 -10.1683 |
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98 2.0000 -0.3671082 -9.9895 |
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99 2.0000 -0.3628507 -9.8737 |
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100 2.0000 -0.3344004 -9.0995 (HOMO) |
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101 -0.2792294 -7.5982 (LUMO) |
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102 -0.2451806 -6.6717 |
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103 -0.2392976 -6.5116 |
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104 -0.2281356 -6.2079 |
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105 -0.2188059 -5.9540 |
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... ... ... |
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200 0.7619239 20.7330 |
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------------------------------------------------------------- |
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HL-Gap 0.0551710 Eh 1.5013 eV |
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Fermi-level -0.3068149 Eh -8.3489 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.162 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.389%) |
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Dispersion ... 0 min, 0.002 sec ( 1.038%) |
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classical contributions ... 0 min, 0.000 sec ( 0.221%) |
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integral evaluation ... 0 min, 0.023 sec ( 14.352%) |
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iterations ... 0 min, 0.059 sec ( 36.554%) |
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molecular gradient ... 0 min, 0.075 sec ( 46.063%) |
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printout ... 0 min, 0.002 sec ( 1.366%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.583049405308 Eh :: |
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:: gradient norm 0.004307092786 Eh/a0 :: |
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:: HOMO-LUMO gap 1.501278436686 eV :: |
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::.................................................:: |
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:: SCC energy -108.514757032907 Eh :: |
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:: -> isotropic ES 0.005566519735 Eh :: |
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:: -> anisotropic ES 0.011972616897 Eh :: |
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:: -> anisotropic XC 0.046702262871 Eh :: |
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:: -> dispersion -0.113077467097 Eh :: |
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:: repulsion energy 1.931993793260 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge 0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.583049405308 Eh | |
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| GRADIENT NORM 0.004307092786 Eh/α | |
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| HOMO-LUMO GAP 1.501278436686 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:42:02.067 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.190 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.171 sec |
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* ratio c/w: 0.898 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.162 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.143 sec |
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* ratio c/w: 0.881 speedup |
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.583049405310 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.583049405 Eh |
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Current gradient norm .... 0.004307093 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.804180012 |
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Lowest eigenvalues of augmented Hessian: |
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-0.001771937 0.003162901 0.006594644 0.014129168 0.015426916 |
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Length of the computed step .... 0.739120367 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.001772 |
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iter: 1 x= -0.003109 g= 341.247568 f(x)= 0.456299 |
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iter: 2 x= -0.004630 g= 119.641099 f(x)= 0.181997 |
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iter: 3 x= -0.005880 g= 50.257013 f(x)= 0.062812 |
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iter: 4 x= -0.006410 g= 28.642551 f(x)= 0.015186 |
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iter: 5 x= -0.006475 g= 23.220061 f(x)= 0.001505 |
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iter: 6 x= -0.006476 g= 22.654313 f(x)= 0.000018 |
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iter: 7 x= -0.006476 g= 22.647328 f(x)= 0.000000 |
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iter: 8 x= -0.006476 g= 22.647327 f(x)= 0.000000 |
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The output lambda is .... -0.006476 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0378784618 RMS(Int)= 0.5481458393 |
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Iter 1: RMS(Cart)= 0.0007756942 RMS(Int)= 0.0003562949 |
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Iter 2: RMS(Cart)= 0.0000403408 RMS(Int)= 0.0000222575 |
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Iter 3: RMS(Cart)= 0.0000024668 RMS(Int)= 0.0000013494 |
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Iter 4: RMS(Cart)= 0.0000001451 RMS(Int)= 0.0000000914 |
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Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000058 |
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done |
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Storing new coordinates .... done |
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|
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.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0007822381 0.0000050000 NO |
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RMS gradient 0.0001244145 0.0001000000 NO |
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MAX gradient 0.0006481007 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0777910881 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0008 Max(Angles) 0.57 |
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Max(Dihed) 4.46 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
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The optimization has not yet converged - more geometry cycles are needed |
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|
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--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
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Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3316 -0.000005 -0.0000 1.3316 |
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2. B(C 2,C 1) 1.5000 -0.000108 -0.0000 1.4999 |
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3. B(C 3,C 2) 1.5238 0.000060 -0.0001 1.5237 |
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4. B(C 4,C 3) 1.5271 -0.000016 0.0001 1.5271 |
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5. B(C 5,C 4) 1.5114 -0.000060 -0.0001 1.5113 |
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6. B(C 6,C 5) 1.3904 0.000415 0.0004 1.3908 |
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7. B(C 7,C 6) 1.5027 -0.000122 0.0001 1.5028 |
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8. B(C 8,C 7) 1.5203 -0.000081 0.0001 1.5204 |
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9. B(C 9,C 8) 1.5202 0.000028 0.0001 1.5203 |
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10. B(C 10,C 9) 1.5044 -0.000003 0.0000 1.5044 |
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11. B(C 11,C 10) 1.3747 0.000467 -0.0008 1.3739 |
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12. B(C 12,C 11) 1.5062 -0.000016 0.0002 1.5064 |
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13. B(C 13,C 12) 1.5263 -0.000110 -0.0006 1.5257 |
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14. B(C 14,C 13) 1.4978 -0.000004 -0.0004 1.4974 |
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15. B(C 15,C 14) 1.3755 0.000233 -0.0007 1.3748 |
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16. B(C 16,C 15) 1.3943 -0.000125 0.0007 1.3950 |
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17. B(C 17,C 16) 1.3738 0.000235 -0.0003 1.3735 |
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18. B(C 18,C 17) 1.5008 0.000017 -0.0000 1.5008 |
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19. B(C 19,C 18) 1.5237 0.000001 0.0003 1.5240 |
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20. B(C 20,C 19) 1.5005 0.000014 0.0001 1.5007 |
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21. B(C 21,C 20) 1.3584 0.000076 -0.0000 1.3584 |
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22. B(C 22,C 21) 1.4208 -0.000017 0.0001 1.4210 |
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23. B(C 23,C 22) 1.3869 0.000102 -0.0001 1.3868 |
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24. B(C 24,C 23) 1.3966 0.000039 -0.0000 1.3966 |
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25. B(C 25,C 24) 1.4147 -0.000041 0.0000 1.4147 |
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26. B(C 26,C 25) 1.3625 0.000045 -0.0000 1.3624 |
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27. B(C 27,C 26) 1.4112 0.000020 -0.0000 1.4112 |
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28. B(C 27,C 0) 1.4515 -0.000056 0.0001 1.4516 |
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29. B(C 28,C 27) 1.3831 0.000061 0.0001 1.3832 |
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30. B(C 29,C 28) 1.4040 -0.000134 0.0000 1.4040 |
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31. B(C 29,C 24) 1.4242 0.000061 -0.0000 1.4242 |
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32. B(C 30,C 29) 1.4155 -0.000038 0.0001 1.4156 |
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33. B(C 31,C 30) 1.4392 -0.000106 -0.0000 1.4392 |
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34. B(C 32,C 31) 1.3944 0.000024 0.0001 1.3945 |
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35. B(C 32,C 5) 1.3987 -0.000048 -0.0004 1.3983 |
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36. B(C 33,C 32) 1.5016 -0.000041 0.0003 1.5019 |
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37. B(C 33,C 28) 1.4997 0.000120 0.0001 1.4998 |
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38. B(C 33,C 2) 1.5279 0.000001 0.0001 1.5280 |
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39. B(C 34,C 31) 1.4147 -0.000107 0.0002 1.4149 |
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40. B(C 35,C 34) 1.4153 0.000177 -0.0001 1.4153 |
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41. B(C 35,C 10) 1.4263 -0.000207 0.0005 1.4268 |
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42. B(C 35,C 6) 1.4116 -0.000032 -0.0006 1.4110 |
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43. B(C 36,C 34) 1.4175 -0.000201 0.0000 1.4175 |
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44. B(C 37,C 36) 1.4031 -0.000050 -0.0002 1.4029 |
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45. B(C 37,C 11) 1.4178 -0.000252 0.0006 1.4184 |
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46. B(C 38,C 37) 1.4331 0.000166 -0.0005 1.4326 |
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47. B(C 38,C 14) 1.4065 -0.000331 0.0007 1.4072 |
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48. B(C 39,C 38) 1.4117 -0.000002 -0.0006 1.4110 |
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49. B(C 39,C 17) 1.4099 -0.000192 0.0003 1.4102 |
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50. B(C 40,C 39) 1.4287 0.000109 -0.0002 1.4285 |
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51. B(C 40,C 20) 1.4263 -0.000030 -0.0000 1.4262 |
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52. B(C 41,C 40) 1.3973 -0.000059 0.0002 1.3975 |
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53. B(C 41,C 36) 1.4269 0.000101 -0.0001 1.4267 |
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54. B(C 42,C 41) 1.4223 0.000046 -0.0001 1.4221 |
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55. B(C 42,C 30) 1.3988 0.000025 0.0001 1.3989 |
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56. B(C 42,C 22) 1.4268 -0.000059 0.0000 1.4268 |
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57. B(H 43,C 0) 1.0810 0.000007 -0.0000 1.0810 |
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58. B(H 44,C 1) 1.0808 0.000009 -0.0000 1.0808 |
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59. B(H 45,C 2) 1.1013 0.000017 0.0001 1.1013 |
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60. B(H 46,C 3) 1.0927 0.000020 -0.0000 1.0927 |
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61. B(H 47,C 3) 1.0928 -0.000042 0.0000 1.0928 |
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62. B(H 48,C 4) 1.0962 -0.000023 -0.0001 1.0961 |
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63. B(H 49,C 4) 1.0929 0.000089 0.0000 1.0929 |
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64. B(H 50,C 7) 1.0900 0.000078 0.0002 1.0902 |
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65. B(H 51,C 7) 1.0959 -0.000029 0.0000 1.0959 |
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66. B(H 52,C 8) 1.0921 0.000015 -0.0000 1.0921 |
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67. B(H 53,C 8) 1.0927 0.000000 0.0000 1.0927 |
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68. B(H 54,C 9) 1.0961 0.000020 -0.0000 1.0961 |
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69. B(H 55,C 9) 1.0915 -0.000012 -0.0003 1.0912 |
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70. B(H 56,C 12) 1.0966 0.000037 0.0000 1.0966 |
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71. B(H 57,C 12) 1.0924 0.000011 -0.0003 1.0921 |
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72. B(H 58,C 13) 1.0962 0.000024 0.0001 1.0963 |
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73. B(H 59,C 13) 1.0928 0.000013 -0.0002 1.0927 |
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74. B(H 60,C 15) 1.0811 -0.000000 -0.0000 1.0810 |
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75. B(H 61,C 16) 1.0809 -0.000005 0.0000 1.0809 |
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76. B(H 62,C 18) 1.0962 -0.000007 -0.0000 1.0962 |
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77. B(H 63,C 18) 1.0918 -0.000001 -0.0000 1.0918 |
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78. B(H 64,C 19) 1.0964 0.000007 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000003 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000014 0.0000 1.0812 |
|
82. B(H 68,C 25) 1.0808 0.000005 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 -0.000014 0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1074 0.000003 -0.0002 1.1072 |
|
85. A(C 1,C 0,C 27) 121.44 0.000023 -0.04 121.40 |
|
86. A(C 27,C 0,H 43) 117.38 0.000013 0.02 117.40 |
|
87. A(C 1,C 0,H 43) 121.15 -0.000035 0.02 121.17 |
|
88. A(C 0,C 1,C 2) 121.50 0.000043 -0.04 121.46 |
|
89. A(C 0,C 1,H 44) 121.39 -0.000029 0.02 121.41 |
|
90. A(C 2,C 1,H 44) 117.00 -0.000015 0.02 117.02 |
|
91. A(C 33,C 2,H 45) 109.46 0.000106 -0.10 109.36 |
|
92. A(C 3,C 2,C 33) 106.90 -0.000070 0.08 106.98 |
|
93. A(C 1,C 2,H 45) 108.21 -0.000028 0.03 108.25 |
|
94. A(C 1,C 2,C 33) 110.36 -0.000015 0.01 110.37 |
|
95. A(C 1,C 2,C 3) 113.41 0.000070 -0.02 113.39 |
|
96. A(C 3,C 2,H 45) 108.43 -0.000060 -0.00 108.43 |
|
97. A(C 2,C 3,C 4) 110.03 -0.000045 0.05 110.07 |
|
98. A(C 4,C 3,H 46) 109.16 0.000014 0.05 109.20 |
|
99. A(C 2,C 3,H 47) 109.02 0.000076 -0.01 109.02 |
|
100. A(C 4,C 3,H 47) 110.25 0.000008 -0.04 110.21 |
|
101. A(C 2,C 3,H 46) 110.70 -0.000039 -0.05 110.65 |
|
102. A(H 46,C 3,H 47) 107.65 -0.000013 0.00 107.65 |
|
103. A(C 3,C 4,H 48) 108.31 0.000006 0.04 108.35 |
|
104. A(C 3,C 4,H 49) 108.91 0.000014 0.02 108.93 |
|
105. A(C 5,C 4,H 48) 107.45 0.000036 0.11 107.56 |
|
106. A(C 3,C 4,C 5) 115.22 0.000012 -0.06 115.15 |
|
107. A(H 48,C 4,H 49) 107.28 0.000003 -0.00 107.28 |
|
108. A(C 5,C 4,H 49) 109.38 -0.000071 -0.09 109.29 |
|
109. A(C 4,C 5,C 6) 118.84 -0.000031 -0.09 118.75 |
|
110. A(C 4,C 5,C 32) 121.11 0.000054 0.08 121.19 |
|
111. A(C 6,C 5,C 32) 119.97 -0.000031 0.03 120.00 |
|
112. A(C 7,C 6,C 35) 118.60 -0.000017 0.22 118.82 |
|
113. A(C 5,C 6,C 35) 120.67 0.000027 -0.02 120.65 |
|
114. A(C 5,C 6,C 7) 120.69 -0.000016 -0.18 120.51 |
|
115. A(C 6,C 7,H 51) 109.20 -0.000006 0.11 109.31 |
|
116. A(C 8,C 7,H 50) 109.23 -0.000039 -0.10 109.13 |
|
117. A(C 6,C 7,H 50) 110.80 -0.000032 -0.20 110.60 |
|
118. A(C 6,C 7,C 8) 110.43 -0.000007 0.16 110.59 |
|
119. A(H 50,C 7,H 51) 107.68 0.000029 -0.04 107.64 |
|
120. A(C 8,C 7,H 51) 109.46 0.000057 0.07 109.53 |
|
121. A(C 7,C 8,C 9) 109.74 -0.000031 0.13 109.87 |
|
122. A(C 9,C 8,H 52) 110.19 -0.000007 -0.02 110.17 |
|
123. A(C 7,C 8,H 52) 110.26 0.000022 -0.06 110.21 |
|
124. A(C 9,C 8,H 53) 109.31 0.000059 -0.05 109.26 |
|
125. A(H 52,C 8,H 53) 108.08 -0.000018 0.01 108.09 |
|
126. A(C 7,C 8,H 53) 109.22 -0.000024 -0.02 109.21 |
|
127. A(C 8,C 9,H 55) 109.01 -0.000011 -0.00 109.01 |
|
128. A(C 10,C 9,H 55) 109.88 0.000072 0.10 109.97 |
|
129. A(C 8,C 9,C 10) 111.16 -0.000064 -0.09 111.07 |
|
130. A(C 10,C 9,H 54) 109.61 0.000012 -0.07 109.54 |
|
131. A(C 8,C 9,H 54) 109.55 0.000026 -0.05 109.51 |
|
132. A(H 54,C 9,H 55) 107.56 -0.000033 0.11 107.67 |
|
133. A(C 11,C 10,C 35) 120.69 -0.000158 0.02 120.71 |
|
134. A(C 9,C 10,C 35) 119.11 0.000106 -0.12 118.99 |
|
135. A(C 9,C 10,C 11) 120.19 0.000052 0.10 120.29 |
|
136. A(C 10,C 11,C 37) 120.60 -0.000062 -0.03 120.57 |
|
137. A(C 12,C 11,C 37) 119.88 0.000238 -0.34 119.53 |
|
138. A(C 10,C 11,C 12) 119.41 -0.000173 0.35 119.75 |
|
139. A(H 56,C 12,H 57) 107.09 -0.000080 0.21 107.30 |
|
140. A(C 13,C 12,H 57) 108.15 0.000041 -0.06 108.09 |
|
141. A(C 11,C 12,C 13) 114.91 0.000044 -0.54 114.37 |
|
142. A(C 11,C 12,H 57) 108.88 -0.000053 0.32 109.20 |
|
143. A(C 13,C 12,H 56) 109.24 0.000088 0.03 109.27 |
|
144. A(C 11,C 12,H 56) 108.30 -0.000050 0.08 108.38 |
|
145. A(C 12,C 13,C 14) 113.82 -0.000097 -0.49 113.34 |
|
146. A(H 58,C 13,H 59) 106.87 -0.000128 0.19 107.07 |
|
147. A(C 12,C 13,H 59) 109.18 0.000005 0.12 109.30 |
|
148. A(C 14,C 13,H 59) 109.35 0.000037 0.34 109.69 |
|
149. A(C 14,C 13,H 58) 107.90 -0.000015 0.02 107.93 |
|
150. A(C 12,C 13,H 58) 109.47 0.000195 -0.15 109.32 |
|
151. A(C 13,C 14,C 15) 120.35 -0.000309 0.55 120.90 |
|
152. A(C 15,C 14,C 38) 119.78 0.000008 0.00 119.78 |
|
153. A(C 13,C 14,C 38) 119.76 0.000302 -0.57 119.19 |
|
154. A(C 14,C 15,C 16) 120.90 0.000007 -0.06 120.84 |
|
155. A(C 16,C 15,H 60) 119.46 0.000041 -0.00 119.46 |
|
156. A(C 14,C 15,H 60) 119.63 -0.000049 0.06 119.69 |
|
157. A(C 15,C 16,H 61) 119.57 0.000068 -0.03 119.55 |
|
158. A(C 17,C 16,H 61) 119.90 0.000006 -0.01 119.89 |
|
159. A(C 15,C 16,C 17) 120.53 -0.000074 0.03 120.56 |
|
160. A(C 18,C 17,C 39) 118.80 0.000103 -0.15 118.65 |
|
161. A(C 16,C 17,C 39) 119.52 -0.000034 -0.00 119.52 |
|
162. A(C 16,C 17,C 18) 121.61 -0.000070 0.15 121.76 |
|
163. A(C 19,C 18,H 62) 109.15 0.000025 -0.02 109.13 |
|
164. A(C 19,C 18,H 63) 110.48 0.000028 -0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.68 -0.000014 0.02 107.70 |
|
166. A(C 17,C 18,H 63) 110.34 -0.000004 0.04 110.38 |
|
167. A(C 17,C 18,H 62) 108.38 0.000010 0.02 108.40 |
|
168. A(C 17,C 18,C 19) 110.72 -0.000044 -0.05 110.67 |
|
169. A(C 20,C 19,H 65) 110.37 -0.000018 0.00 110.38 |
|
170. A(C 20,C 19,H 64) 107.99 -0.000002 -0.01 107.99 |
|
171. A(C 18,C 19,C 20) 111.10 -0.000004 0.04 111.13 |
|
172. A(C 18,C 19,H 64) 108.83 -0.000017 -0.02 108.81 |
|
173. A(H 64,C 19,H 65) 107.70 0.000005 -0.00 107.70 |
|
174. A(C 18,C 19,H 65) 110.73 0.000034 -0.01 110.72 |
|
175. A(C 19,C 20,C 21) 121.68 0.000024 0.04 121.71 |
|
176. A(C 21,C 20,C 40) 120.05 -0.000026 -0.01 120.04 |
|
177. A(C 19,C 20,C 40) 118.17 0.000003 -0.03 118.14 |
|
178. A(C 20,C 21,C 22) 121.80 -0.000015 0.01 121.81 |
|
179. A(C 22,C 21,H 66) 117.97 -0.000016 -0.01 117.95 |
|
180. A(C 20,C 21,H 66) 120.22 0.000031 0.00 120.22 |
|
181. A(C 21,C 22,C 23) 121.76 -0.000039 0.00 121.77 |
|
182. A(C 23,C 22,C 42) 119.69 0.000011 -0.02 119.67 |
|
183. A(C 21,C 22,C 42) 118.53 0.000028 0.01 118.55 |
|
184. A(C 22,C 23,C 24) 121.34 -0.000069 0.01 121.35 |
|
185. A(C 24,C 23,H 67) 119.22 0.000064 -0.01 119.21 |
|
186. A(C 22,C 23,H 67) 119.43 0.000005 0.00 119.43 |
|
187. A(C 23,C 24,C 29) 119.11 0.000016 0.02 119.13 |
|
188. A(C 23,C 24,C 25) 122.20 -0.000095 -0.00 122.20 |
|
189. A(C 25,C 24,C 29) 118.67 0.000078 -0.01 118.65 |
|
190. A(C 24,C 25,C 26) 120.94 0.000050 -0.01 120.93 |
|
191. A(C 26,C 25,H 68) 120.67 0.000033 0.01 120.68 |
|
192. A(C 24,C 25,H 68) 118.39 -0.000083 0.00 118.40 |
|
193. A(C 25,C 26,C 27) 120.76 -0.000109 0.02 120.77 |
|
194. A(C 27,C 26,H 69) 118.69 0.000026 -0.01 118.68 |
|
195. A(C 25,C 26,H 69) 120.54 0.000082 -0.00 120.54 |
|
196. A(C 26,C 27,C 28) 119.43 -0.000011 0.01 119.44 |
|
197. A(C 0,C 27,C 28) 119.25 0.000026 0.01 119.26 |
|
198. A(C 0,C 27,C 26) 121.32 -0.000015 -0.03 121.29 |
|
199. A(C 29,C 28,C 33) 119.82 -0.000051 0.09 119.91 |
|
200. A(C 27,C 28,C 33) 118.83 -0.000096 -0.02 118.81 |
|
201. A(C 27,C 28,C 29) 120.99 0.000143 -0.04 120.95 |
|
202. A(C 28,C 29,C 30) 120.72 0.000122 -0.03 120.69 |
|
203. A(C 24,C 29,C 30) 120.09 0.000029 -0.01 120.07 |
|
204. A(C 24,C 29,C 28) 119.19 -0.000151 0.04 119.23 |
|
205. A(C 31,C 30,C 42) 120.03 0.000054 0.01 120.03 |
|
206. A(C 29,C 30,C 42) 119.59 -0.000049 -0.00 119.59 |
|
207. A(C 29,C 30,C 31) 120.27 -0.000003 -0.02 120.25 |
|
208. A(C 32,C 31,C 34) 119.82 0.000122 -0.07 119.75 |
|
209. A(C 30,C 31,C 34) 119.32 -0.000014 0.01 119.33 |
|
210. A(C 30,C 31,C 32) 120.85 -0.000108 0.06 120.91 |
|
211. A(C 31,C 32,C 33) 119.54 0.000156 -0.02 119.53 |
|
212. A(C 5,C 32,C 33) 119.82 -0.000105 0.05 119.87 |
|
213. A(C 5,C 32,C 31) 120.52 -0.000058 0.01 120.53 |
|
214. A(C 28,C 33,C 32) 114.59 -0.000107 -0.02 114.57 |
|
215. A(C 2,C 33,C 32) 111.26 0.000109 -0.09 111.17 |
|
216. A(C 2,C 33,C 28) 112.32 0.000064 -0.13 112.19 |
|
217. A(C 32,C 33,H 70) 106.32 0.000009 0.09 106.41 |
|
218. A(C 28,C 33,H 70) 105.02 0.000020 0.10 105.12 |
|
219. A(C 2,C 33,H 70) 106.62 -0.000107 0.08 106.70 |
|
220. A(C 35,C 34,C 36) 119.91 -0.000075 -0.00 119.91 |
|
221. A(C 31,C 34,C 36) 120.40 0.000030 -0.04 120.36 |
|
222. A(C 31,C 34,C 35) 119.69 0.000045 0.04 119.73 |
|
223. A(C 10,C 35,C 34) 118.79 0.000142 -0.00 118.78 |
|
224. A(C 6,C 35,C 34) 119.05 -0.000104 -0.01 119.05 |
|
225. A(C 6,C 35,C 10) 122.16 -0.000038 0.01 122.17 |
|
226. A(C 37,C 36,C 41) 120.19 -0.000090 0.01 120.20 |
|
227. A(C 34,C 36,C 41) 119.77 0.000075 0.01 119.79 |
|
228. A(C 34,C 36,C 37) 120.03 0.000015 -0.02 120.01 |
|
229. A(C 36,C 37,C 38) 119.53 0.000032 -0.03 119.50 |
|
230. A(C 11,C 37,C 38) 120.77 -0.000172 -0.00 120.77 |
|
231. A(C 11,C 37,C 36) 119.51 0.000141 0.03 119.54 |
|
232. A(C 37,C 38,C 39) 119.88 0.000027 0.01 119.89 |
|
233. A(C 14,C 38,C 39) 119.04 0.000016 0.02 119.07 |
|
234. A(C 14,C 38,C 37) 121.07 -0.000042 -0.03 121.03 |
|
235. A(C 38,C 39,C 40) 119.74 -0.000051 -0.02 119.72 |
|
236. A(C 17,C 39,C 40) 120.47 -0.000033 0.07 120.55 |
|
237. A(C 17,C 39,C 38) 119.79 0.000084 -0.05 119.73 |
|
238. A(C 39,C 40,C 41) 119.84 -0.000004 -0.02 119.82 |
|
239. A(C 20,C 40,C 41) 119.84 0.000022 0.02 119.86 |
|
240. A(C 20,C 40,C 39) 120.29 -0.000017 -0.01 120.28 |
|
241. A(C 40,C 41,C 42) 120.06 0.000009 0.01 120.07 |
|
242. A(C 36,C 41,C 42) 119.56 -0.000107 0.01 119.57 |
|
243. A(C 36,C 41,C 40) 120.37 0.000098 -0.02 120.35 |
|
244. A(C 30,C 42,C 41) 120.64 -0.000037 -0.02 120.62 |
|
245. A(C 22,C 42,C 41) 119.35 -0.000023 -0.00 119.35 |
|
246. A(C 22,C 42,C 30) 120.01 0.000059 0.02 120.04 |
|
247. D(C 2,C 1,C 0,C 27) -0.51 -0.000002 0.14 -0.37 |
|
248. D(H 44,C 1,C 0,C 27) -176.66 0.000017 0.07 -176.59 |
|
249. D(H 44,C 1,C 0,H 43) 1.41 0.000033 -0.04 1.37 |
|
250. D(C 2,C 1,C 0,H 43) 177.56 0.000015 0.03 177.59 |
|
251. D(C 3,C 2,C 1,H 44) -34.09 -0.000119 0.23 -33.85 |
|
252. D(C 33,C 2,C 1,C 0) 29.70 -0.000048 0.07 29.77 |
|
253. D(C 33,C 2,C 1,H 44) -153.99 -0.000067 0.14 -153.85 |
|
254. D(H 45,C 2,C 1,H 44) 86.26 -0.000170 0.24 86.50 |
|
255. D(H 45,C 2,C 1,C 0) -90.05 -0.000151 0.17 -89.88 |
|
256. D(C 3,C 2,C 1,C 0) 149.60 -0.000101 0.16 149.77 |
|
257. D(H 46,C 3,C 2,C 33) 174.81 0.000050 -0.04 174.77 |
|
258. D(C 4,C 3,C 2,C 33) -64.46 0.000013 0.02 -64.44 |
|
259. D(C 4,C 3,C 2,C 1) 173.69 0.000036 -0.03 173.66 |
|
260. D(H 47,C 3,C 2,C 33) 56.57 0.000043 -0.01 56.56 |
|
261. D(H 46,C 3,C 2,C 1) 52.95 0.000073 -0.09 52.86 |
|
262. D(H 47,C 3,C 2,H 45) 174.49 0.000098 -0.09 174.40 |
|
263. D(C 4,C 3,C 2,H 45) 53.47 0.000068 -0.06 53.41 |
|
264. D(H 47,C 3,C 2,C 1) -65.29 0.000066 -0.06 -65.35 |
|
265. D(H 46,C 3,C 2,H 45) -67.27 0.000105 -0.12 -67.39 |
|
266. D(H 48,C 4,C 3,C 2) -80.49 0.000059 -0.37 -80.86 |
|
267. D(C 5,C 4,C 3,C 2) 39.83 0.000119 -0.24 39.59 |
|
268. D(H 48,C 4,C 3,H 47) 159.22 -0.000011 -0.37 158.85 |
|
269. D(H 49,C 4,C 3,C 2) 163.14 0.000045 -0.41 162.73 |
|
270. D(H 49,C 4,C 3,H 46) -75.20 -0.000022 -0.41 -75.61 |
|
271. D(H 49,C 4,C 3,H 47) 42.85 -0.000025 -0.40 42.45 |
|
272. D(C 5,C 4,C 3,H 46) 161.49 0.000052 -0.24 161.25 |
|
273. D(C 5,C 4,C 3,H 47) -80.45 0.000049 -0.24 -80.69 |
|
274. D(H 48,C 4,C 3,H 46) 41.17 -0.000008 -0.37 40.80 |
|
275. D(C 6,C 5,C 4,H 48) -66.96 0.000052 0.05 -66.91 |
|
276. D(C 6,C 5,C 4,H 49) 49.19 0.000038 0.06 49.26 |
|
277. D(C 6,C 5,C 4,C 3) 172.25 0.000009 -0.05 172.20 |
|
278. D(C 32,C 5,C 4,H 48) 109.95 -0.000110 0.46 110.41 |
|
279. D(C 32,C 5,C 4,H 49) -133.90 -0.000124 0.48 -133.43 |
|
280. D(C 32,C 5,C 4,C 3) -10.85 -0.000153 0.37 -10.48 |
|
281. D(C 35,C 6,C 5,C 4) -178.97 -0.000025 0.26 -178.71 |
|
282. D(C 35,C 6,C 5,C 32) 4.09 0.000133 -0.16 3.94 |
|
283. D(C 7,C 6,C 5,C 4) -1.42 -0.000184 0.76 -0.66 |
|
284. D(C 7,C 6,C 5,C 32) -178.36 -0.000026 0.34 -178.02 |
|
285. D(H 51,C 7,C 6,C 35) 89.99 -0.000186 1.77 91.76 |
|
286. D(H 50,C 7,C 6,C 5) 30.84 -0.000019 1.19 32.03 |
|
287. D(C 8,C 7,C 6,C 35) -30.41 -0.000248 1.51 -28.90 |
|
288. D(C 8,C 7,C 6,C 5) 151.99 -0.000094 1.04 153.03 |
|
289. D(H 51,C 7,C 6,C 5) -87.60 -0.000031 1.29 -86.31 |
|
290. D(H 50,C 7,C 6,C 35) -151.56 -0.000173 1.67 -149.89 |
|
291. D(H 53,C 8,C 7,H 51) 178.93 0.000072 -1.13 177.80 |
|
292. D(H 53,C 8,C 7,H 50) 61.26 0.000027 -1.06 60.21 |
|
293. D(H 52,C 8,C 7,H 51) 60.30 0.000096 -1.09 59.21 |
|
294. D(H 52,C 8,C 7,C 6) -179.45 0.000120 -0.81 -180.26 |
|
295. D(H 52,C 8,C 7,H 50) -57.37 0.000051 -1.02 -58.39 |
|
296. D(C 9,C 8,C 7,H 51) -61.25 0.000110 -1.12 -62.37 |
|
297. D(H 53,C 8,C 7,C 6) -60.82 0.000097 -0.84 -61.66 |
|
298. D(C 9,C 8,C 7,H 50) -178.92 0.000065 -1.05 -179.97 |
|
299. D(C 9,C 8,C 7,C 6) 58.99 0.000135 -0.83 58.16 |
|
300. D(H 55,C 9,C 8,H 53) -56.77 0.000049 -0.49 -57.27 |
|
301. D(H 55,C 9,C 8,C 7) -176.54 0.000061 -0.52 -177.06 |
|
302. D(H 55,C 9,C 8,H 52) 61.86 0.000058 -0.52 61.34 |
|
303. D(H 54,C 9,C 8,H 52) -55.59 0.000090 -0.63 -56.23 |
|
304. D(H 54,C 9,C 8,H 53) -174.23 0.000081 -0.60 -174.83 |
|
305. D(C 10,C 9,C 8,H 53) 64.49 0.000090 -0.43 64.06 |
|
306. D(H 54,C 9,C 8,C 7) 66.01 0.000094 -0.63 65.38 |
|
307. D(C 10,C 9,C 8,H 52) -176.88 0.000100 -0.46 -177.34 |
|
308. D(C 10,C 9,C 8,C 7) -55.27 0.000103 -0.46 -55.73 |
|
309. D(C 11,C 10,C 9,C 8) -157.00 -0.000118 0.81 -156.19 |
|
310. D(C 11,C 10,C 9,H 54) 81.75 -0.000116 0.97 82.72 |
|
311. D(C 35,C 10,C 9,H 55) 143.87 -0.000171 1.05 144.92 |
|
312. D(C 35,C 10,C 9,C 8) 23.11 -0.000163 1.04 24.16 |
|
313. D(C 11,C 10,C 9,H 55) -36.24 -0.000126 0.81 -35.43 |
|
314. D(C 35,C 10,C 9,H 54) -98.14 -0.000161 1.20 -96.94 |
|
315. D(C 37,C 11,C 10,C 35) -6.31 0.000047 -0.16 -6.48 |
|
316. D(C 37,C 11,C 10,C 9) 173.80 0.000001 0.07 173.87 |
|
317. D(C 12,C 11,C 10,C 35) 177.60 -0.000027 0.30 177.90 |
|
318. D(C 12,C 11,C 10,C 9) -2.29 -0.000073 0.54 -1.76 |
|
319. D(H 57,C 12,C 11,C 37) 142.00 -0.000239 2.10 144.11 |
|
320. D(H 57,C 12,C 11,C 10) -41.88 -0.000178 1.66 -40.22 |
|
321. D(H 56,C 12,C 11,C 37) -101.88 -0.000389 2.57 -99.31 |
|
322. D(H 56,C 12,C 11,C 10) 74.24 -0.000328 2.12 76.36 |
|
323. D(C 13,C 12,C 11,C 37) 20.55 -0.000282 2.30 22.85 |
|
324. D(C 13,C 12,C 11,C 10) -163.33 -0.000221 1.86 -161.47 |
|
325. D(H 59,C 13,C 12,H 56) -36.26 0.000608 -4.24 -40.50 |
|
326. D(H 58,C 13,C 12,H 57) -36.70 0.000623 -4.22 -40.93 |
|
327. D(H 58,C 13,C 12,H 56) -152.94 0.000648 -4.46 -157.39 |
|
328. D(H 58,C 13,C 12,C 11) 85.15 0.000615 -4.21 80.94 |
|
329. D(H 59,C 13,C 12,C 11) -158.17 0.000575 -3.99 -162.17 |
|
330. D(C 14,C 13,C 12,H 57) -157.54 0.000567 -3.81 -161.35 |
|
331. D(C 14,C 13,C 12,H 56) 86.23 0.000592 -4.04 82.19 |
|
332. D(H 59,C 13,C 12,H 57) 79.98 0.000583 -4.00 75.97 |
|
333. D(C 14,C 13,C 12,C 11) -35.69 0.000558 -3.80 -39.48 |
|
334. D(C 38,C 14,C 13,H 58) -90.76 -0.000565 3.65 -87.12 |
|
335. D(C 38,C 14,C 13,H 59) 153.34 -0.000424 3.23 156.56 |
|
336. D(C 15,C 14,C 13,H 58) 85.55 -0.000551 3.32 88.87 |
|
337. D(C 15,C 14,C 13,H 59) -30.35 -0.000410 2.89 -27.45 |
|
338. D(C 38,C 14,C 13,C 12) 30.95 -0.000390 3.15 34.10 |
|
339. D(C 15,C 14,C 13,C 12) -152.74 -0.000376 2.82 -149.92 |
|
340. D(H 60,C 15,C 14,C 38) 179.55 -0.000011 0.09 179.65 |
|
341. D(H 60,C 15,C 14,C 13) 3.24 -0.000036 0.45 3.68 |
|
342. D(C 16,C 15,C 14,C 38) -1.67 -0.000024 0.21 -1.47 |
|
343. D(C 16,C 15,C 14,C 13) -177.99 -0.000049 0.56 -177.43 |
|
344. D(H 61,C 16,C 15,C 14) -176.54 -0.000014 0.06 -176.48 |
|
345. D(C 17,C 16,C 15,H 60) -177.16 -0.000050 0.36 -176.80 |
|
346. D(C 17,C 16,C 15,C 14) 4.06 -0.000036 0.25 4.31 |
|
347. D(H 61,C 16,C 15,H 60) 2.23 -0.000027 0.17 2.41 |
|
348. D(C 39,C 17,C 16,H 61) -179.88 0.000014 -0.13 -180.01 |
|
349. D(C 39,C 17,C 16,C 15) -0.49 0.000037 -0.32 -0.80 |
|
350. D(C 18,C 17,C 16,H 61) 3.40 0.000033 -0.19 3.21 |
|
351. D(C 18,C 17,C 16,C 15) -177.20 0.000056 -0.38 -177.59 |
|
352. D(H 63,C 18,C 17,C 39) 160.98 -0.000043 0.34 161.32 |
|
353. D(H 62,C 18,C 17,C 39) -81.34 -0.000056 0.40 -80.94 |
|
354. D(H 62,C 18,C 17,C 16) 95.40 -0.000079 0.47 95.87 |
|
355. D(H 63,C 18,C 17,C 16) -22.28 -0.000066 0.41 -21.87 |
|
356. D(C 19,C 18,C 17,C 39) 38.35 -0.000046 0.36 38.71 |
|
357. D(C 19,C 18,C 17,C 16) -144.91 -0.000069 0.43 -144.48 |
|
358. D(H 65,C 19,C 18,H 63) 62.62 0.000049 -0.19 62.42 |
|
359. D(H 65,C 19,C 18,C 17) -174.84 0.000033 -0.18 -175.02 |
|
360. D(H 64,C 19,C 18,H 63) -55.58 0.000033 -0.17 -55.75 |
|
361. D(H 64,C 19,C 18,H 62) -173.81 0.000018 -0.18 -173.99 |
|
362. D(H 64,C 19,C 18,C 17) 66.96 0.000017 -0.16 66.81 |
|
363. D(C 20,C 19,C 18,H 63) -174.36 0.000048 -0.17 -174.53 |
|
364. D(H 65,C 19,C 18,H 62) -55.61 0.000035 -0.20 -55.82 |
|
365. D(C 20,C 19,C 18,H 62) 67.41 0.000033 -0.18 67.23 |
|
366. D(C 20,C 19,C 18,C 17) -51.81 0.000032 -0.16 -51.97 |
|
367. D(C 40,C 20,C 19,H 65) 161.39 0.000085 -0.25 161.14 |
|
368. D(C 40,C 20,C 19,H 64) -81.12 0.000080 -0.25 -81.37 |
|
369. D(C 40,C 20,C 19,C 18) 38.16 0.000056 -0.26 37.90 |
|
370. D(C 21,C 20,C 19,H 65) -22.26 0.000095 -0.36 -22.62 |
|
371. D(C 21,C 20,C 19,H 64) 95.23 0.000090 -0.36 94.87 |
|
372. D(C 21,C 20,C 19,C 18) -145.49 0.000066 -0.37 -145.86 |
|
373. D(C 22,C 21,C 20,C 19) -173.67 0.000021 -0.10 -173.77 |
|
374. D(H 66,C 21,C 20,C 40) -178.94 0.000033 -0.18 -179.12 |
|
375. D(H 66,C 21,C 20,C 19) 4.78 0.000021 -0.07 4.71 |
|
376. D(C 22,C 21,C 20,C 40) 2.62 0.000032 -0.22 2.40 |
|
377. D(C 42,C 22,C 21,H 66) -175.44 0.000012 -0.15 -175.58 |
|
378. D(C 42,C 22,C 21,C 20) 3.04 0.000013 -0.12 2.93 |
|
379. D(C 23,C 22,C 21,H 66) 3.37 -0.000009 -0.06 3.30 |
|
380. D(C 23,C 22,C 21,C 20) -178.15 -0.000007 -0.03 -178.18 |
|
381. D(H 67,C 23,C 22,C 42) -178.28 0.000029 -0.12 -178.40 |
|
382. D(H 67,C 23,C 22,C 21) 2.93 0.000049 -0.21 2.73 |
|
383. D(C 24,C 23,C 22,C 42) 2.12 0.000032 -0.18 1.94 |
|
384. D(C 24,C 23,C 22,C 21) -176.67 0.000052 -0.27 -176.94 |
|
385. D(C 29,C 24,C 23,H 67) -178.02 -0.000006 -0.13 -178.15 |
|
386. D(C 29,C 24,C 23,C 22) 1.58 -0.000008 -0.07 1.52 |
|
387. D(C 25,C 24,C 23,H 67) 0.38 -0.000034 0.03 0.41 |
|
388. D(C 25,C 24,C 23,C 22) 179.98 -0.000037 0.09 180.07 |
|
389. D(H 68,C 25,C 24,C 29) -179.95 0.000030 -0.15 -180.10 |
|
390. D(H 68,C 25,C 24,C 23) 1.65 0.000059 -0.31 1.34 |
|
391. D(C 26,C 25,C 24,C 29) 0.37 0.000034 -0.19 0.18 |
|
392. D(C 26,C 25,C 24,C 23) -178.03 0.000063 -0.35 -178.38 |
|
393. D(H 69,C 26,C 25,H 68) 0.50 -0.000022 0.03 0.53 |
|
394. D(H 69,C 26,C 25,C 24) -179.83 -0.000027 0.07 -179.76 |
|
395. D(C 27,C 26,C 25,H 68) -178.80 -0.000012 -0.02 -178.82 |
|
396. D(C 27,C 26,C 25,C 24) 0.87 -0.000017 0.02 0.89 |
|
397. D(C 28,C 27,C 26,H 69) 179.74 -0.000012 0.12 179.86 |
|
398. D(C 28,C 27,C 26,C 25) -0.94 -0.000021 0.17 -0.77 |
|
399. D(C 0,C 27,C 26,H 69) -0.43 -0.000017 0.28 -0.16 |
|
400. D(C 0,C 27,C 26,C 25) 178.88 -0.000026 0.33 179.21 |
|
401. D(C 28,C 27,C 0,H 43) 169.44 0.000017 -0.03 169.41 |
|
402. D(C 28,C 27,C 0,C 1) -12.42 0.000032 -0.14 -12.56 |
|
403. D(C 26,C 27,C 0,H 43) -10.38 0.000022 -0.19 -10.57 |
|
404. D(C 26,C 27,C 0,C 1) 167.76 0.000037 -0.29 167.46 |
|
405. D(C 33,C 28,C 27,C 26) 172.83 -0.000004 0.09 172.92 |
|
406. D(C 33,C 28,C 27,C 0) -6.99 0.000001 -0.07 -7.06 |
|
407. D(C 29,C 28,C 27,C 26) -0.25 0.000041 -0.18 -0.43 |
|
408. D(C 29,C 28,C 27,C 0) 179.92 0.000046 -0.34 179.58 |
|
409. D(C 30,C 29,C 28,C 33) 9.14 0.000005 -0.15 8.99 |
|
410. D(C 30,C 29,C 28,C 27) -177.84 -0.000044 0.11 -177.73 |
|
411. D(C 24,C 29,C 28,C 33) -171.54 0.000023 -0.25 -171.79 |
|
412. D(C 24,C 29,C 28,C 27) 1.48 -0.000026 0.01 1.49 |
|
413. D(C 30,C 29,C 24,C 25) 177.80 0.000007 0.07 177.87 |
|
414. D(C 30,C 29,C 24,C 23) -3.75 -0.000023 0.23 -3.52 |
|
415. D(C 28,C 29,C 24,C 25) -1.53 -0.000012 0.17 -1.35 |
|
416. D(C 28,C 29,C 24,C 23) 176.93 -0.000042 0.32 177.25 |
|
417. D(C 42,C 30,C 29,C 28) -178.52 0.000045 -0.23 -178.75 |
|
418. D(C 42,C 30,C 29,C 24) 2.17 0.000028 -0.13 2.03 |
|
419. D(C 31,C 30,C 29,C 28) 5.24 -0.000007 -0.04 5.20 |
|
420. D(C 31,C 30,C 29,C 24) -174.07 -0.000024 0.06 -174.02 |
|
421. D(C 34,C 31,C 30,C 42) -2.48 -0.000053 0.35 -2.13 |
|
422. D(C 34,C 31,C 30,C 29) 173.75 -0.000004 0.15 173.90 |
|
423. D(C 32,C 31,C 30,C 42) 178.63 -0.000057 0.35 178.99 |
|
424. D(C 32,C 31,C 30,C 29) -5.14 -0.000009 0.16 -4.98 |
|
425. D(C 33,C 32,C 31,C 34) 171.78 0.000005 -0.07 171.71 |
|
426. D(C 33,C 32,C 31,C 30) -9.33 0.000007 -0.08 -9.41 |
|
427. D(C 5,C 32,C 31,C 34) -4.37 0.000125 -0.67 -5.04 |
|
428. D(C 5,C 32,C 31,C 30) 174.52 0.000128 -0.68 173.84 |
|
429. D(C 33,C 32,C 5,C 6) -175.86 -0.000077 0.08 -175.78 |
|
430. D(C 33,C 32,C 5,C 4) 7.27 0.000087 -0.33 6.93 |
|
431. D(C 31,C 32,C 5,C 6) 0.27 -0.000188 0.69 0.96 |
|
432. D(C 31,C 32,C 5,C 4) -176.60 -0.000024 0.28 -176.32 |
|
433. D(H 70,C 33,C 32,C 5) 82.93 -0.000114 0.31 83.24 |
|
434. D(C 28,C 33,C 32,C 31) 22.29 -0.000025 -0.13 22.16 |
|
435. D(C 28,C 33,C 32,C 5) -161.54 -0.000142 0.48 -161.06 |
|
436. D(C 2,C 33,C 32,C 5) -32.77 -0.000048 0.20 -32.56 |
|
437. D(H 70,C 33,C 28,C 29) 94.03 0.000014 0.39 94.42 |
|
438. D(H 70,C 33,C 28,C 27) -79.14 0.000045 0.13 -79.00 |
|
439. D(C 32,C 33,C 28,C 29) -22.25 0.000047 0.23 -22.02 |
|
440. D(C 32,C 33,C 28,C 27) 164.58 0.000078 -0.03 164.55 |
|
441. D(C 2,C 33,C 28,C 29) -150.49 -0.000070 0.48 -150.00 |
|
442. D(C 2,C 33,C 28,C 27) 36.34 -0.000039 0.22 36.57 |
|
443. D(H 70,C 33,C 2,H 45) -172.06 0.000065 -0.15 -172.21 |
|
444. D(H 70,C 33,C 2,C 3) -54.81 0.000011 -0.17 -54.98 |
|
445. D(H 70,C 33,C 2,C 1) 68.94 0.000043 -0.14 68.81 |
|
446. D(C 32,C 33,C 2,H 45) -56.55 0.000070 -0.04 -56.58 |
|
447. D(C 32,C 33,C 2,C 3) 60.70 0.000016 -0.06 60.65 |
|
448. D(C 2,C 33,C 32,C 31) 151.06 0.000070 -0.40 150.66 |
|
449. D(C 32,C 33,C 2,C 1) -175.54 0.000048 -0.02 -175.57 |
|
450. D(C 28,C 33,C 2,H 45) 73.42 0.000071 -0.25 73.18 |
|
451. D(C 28,C 33,C 2,C 3) -169.33 0.000017 -0.27 -169.60 |
|
452. D(H 70,C 33,C 32,C 31) -93.24 0.000003 -0.30 -93.54 |
|
453. D(C 28,C 33,C 2,C 1) -45.57 0.000049 -0.23 -45.81 |
|
454. D(C 36,C 34,C 31,C 32) -175.05 0.000008 0.03 -175.02 |
|
455. D(C 36,C 34,C 31,C 30) 6.05 0.000006 0.04 6.08 |
|
456. D(C 35,C 34,C 31,C 32) 4.11 -0.000005 0.13 4.24 |
|
457. D(C 35,C 34,C 31,C 30) -174.79 -0.000007 0.14 -174.65 |
|
458. D(C 10,C 35,C 34,C 31) -179.27 -0.000056 0.48 -178.79 |
|
459. D(C 6,C 35,C 34,C 36) 179.33 -0.000054 0.49 179.82 |
|
460. D(C 6,C 35,C 34,C 31) 0.16 -0.000042 0.39 0.56 |
|
461. D(C 34,C 35,C 10,C 11) 5.89 0.000013 -0.28 5.61 |
|
462. D(C 34,C 35,C 10,C 9) -174.22 0.000059 -0.51 -174.73 |
|
463. D(C 6,C 35,C 10,C 11) -173.52 -0.000001 -0.19 -173.71 |
|
464. D(C 6,C 35,C 10,C 9) 6.37 0.000045 -0.43 5.94 |
|
465. D(C 34,C 35,C 6,C 7) 178.13 0.000140 -0.85 177.28 |
|
466. D(C 34,C 35,C 6,C 5) -4.27 -0.000015 -0.38 -4.65 |
|
467. D(C 10,C 35,C 6,C 7) -2.46 0.000156 -0.94 -3.40 |
|
468. D(C 10,C 35,C 34,C 36) -0.10 -0.000068 0.58 0.48 |
|
469. D(C 10,C 35,C 6,C 5) 175.13 0.000000 -0.47 174.67 |
|
470. D(C 41,C 36,C 34,C 35) 175.60 0.000065 -0.57 175.02 |
|
471. D(C 41,C 36,C 34,C 31) -5.24 0.000053 -0.47 -5.71 |
|
472. D(C 37,C 36,C 34,C 35) -5.23 0.000050 -0.44 -5.67 |
|
473. D(C 37,C 36,C 34,C 31) 173.93 0.000037 -0.34 173.59 |
|
474. D(C 38,C 37,C 36,C 34) 179.98 0.000001 -0.09 179.89 |
|
475. D(C 11,C 37,C 36,C 41) -175.93 -0.000006 0.14 -175.80 |
|
476. D(C 11,C 37,C 36,C 34) 4.90 0.000009 0.00 4.90 |
|
477. D(C 38,C 37,C 11,C 12) 1.93 0.000006 -0.03 1.90 |
|
478. D(C 38,C 37,C 11,C 10) -174.14 -0.000052 0.40 -173.74 |
|
479. D(C 36,C 37,C 11,C 12) 176.95 0.000009 -0.13 176.82 |
|
480. D(C 38,C 37,C 36,C 41) -0.85 -0.000013 0.04 -0.81 |
|
481. D(C 36,C 37,C 11,C 10) 0.88 -0.000049 0.30 1.18 |
|
482. D(C 39,C 38,C 37,C 36) -4.69 0.000098 -0.66 -5.35 |
|
483. D(C 39,C 38,C 37,C 11) 170.33 0.000107 -0.76 169.57 |
|
484. D(C 14,C 38,C 37,C 36) 176.50 0.000092 -0.66 175.84 |
|
485. D(C 14,C 38,C 37,C 11) -8.48 0.000101 -0.76 -9.24 |
|
486. D(C 39,C 38,C 14,C 15) -4.14 0.000076 -0.58 -4.72 |
|
487. D(C 39,C 38,C 14,C 13) 172.20 0.000078 -0.89 171.31 |
|
488. D(C 37,C 38,C 14,C 15) 174.67 0.000082 -0.58 174.09 |
|
489. D(C 37,C 38,C 14,C 13) -8.99 0.000084 -0.89 -9.88 |
|
490. D(C 40,C 39,C 38,C 14) -173.06 -0.000103 0.75 -172.31 |
|
491. D(C 17,C 39,C 38,C 37) -171.19 -0.000070 0.51 -170.68 |
|
492. D(C 17,C 39,C 38,C 14) 7.63 -0.000065 0.51 8.14 |
|
493. D(C 40,C 39,C 17,C 18) -7.84 0.000029 -0.23 -8.06 |
|
494. D(C 40,C 39,C 17,C 16) 175.35 0.000053 -0.30 175.05 |
|
495. D(C 38,C 39,C 17,C 18) 171.46 -0.000010 0.01 171.47 |
|
496. D(C 40,C 39,C 38,C 37) 8.11 -0.000108 0.75 8.86 |
|
497. D(C 38,C 39,C 17,C 16) -5.35 0.000014 -0.06 -5.41 |
|
498. D(C 41,C 40,C 20,C 21) -6.16 -0.000048 0.32 -5.84 |
|
499. D(C 41,C 40,C 20,C 19) 170.25 -0.000036 0.22 170.47 |
|
500. D(C 39,C 40,C 20,C 21) 176.01 -0.000078 0.54 176.55 |
|
501. D(C 39,C 40,C 20,C 19) -7.58 -0.000066 0.44 -7.15 |
|
502. D(C 41,C 40,C 39,C 38) -6.01 0.000026 -0.20 -6.21 |
|
503. D(C 41,C 40,C 39,C 17) 173.29 -0.000011 0.03 173.32 |
|
504. D(C 20,C 40,C 39,C 38) 171.83 0.000057 -0.42 171.40 |
|
505. D(C 20,C 40,C 39,C 17) -8.88 0.000019 -0.18 -9.06 |
|
506. D(C 42,C 41,C 40,C 39) -178.23 0.000049 -0.31 -178.54 |
|
507. D(C 42,C 41,C 40,C 20) 3.93 0.000019 -0.09 3.84 |
|
508. D(C 36,C 41,C 40,C 39) 0.47 0.000061 -0.42 0.05 |
|
509. D(C 36,C 41,C 40,C 20) -177.38 0.000032 -0.20 -177.58 |
|
510. D(C 42,C 41,C 36,C 37) -178.33 -0.000054 0.39 -177.94 |
|
511. D(C 42,C 41,C 36,C 34) 0.84 -0.000069 0.52 1.37 |
|
512. D(C 40,C 41,C 36,C 37) 2.97 -0.000068 0.50 3.47 |
|
513. D(C 40,C 41,C 36,C 34) -177.86 -0.000083 0.63 -177.23 |
|
514. D(C 30,C 42,C 41,C 36) 2.72 0.000019 -0.14 2.58 |
|
515. D(C 22,C 42,C 41,C 40) 1.72 0.000026 -0.24 1.49 |
|
516. D(C 22,C 42,C 41,C 36) -176.98 0.000011 -0.13 -177.11 |
|
517. D(C 41,C 42,C 30,C 31) -1.90 0.000040 -0.29 -2.19 |
|
518. D(C 41,C 42,C 30,C 29) -178.15 -0.000009 -0.10 -178.25 |
|
519. D(C 22,C 42,C 30,C 31) 177.80 0.000048 -0.31 177.49 |
|
520. D(C 22,C 42,C 30,C 29) 1.55 -0.000002 -0.12 1.43 |
|
521. D(C 41,C 42,C 22,C 23) 175.99 -0.000021 0.26 176.25 |
|
522. D(C 41,C 42,C 22,C 21) -5.18 -0.000042 0.34 -4.84 |
|
523. D(C 30,C 42,C 22,C 23) -3.71 -0.000029 0.27 -3.44 |
|
524. D(C 30,C 42,C 41,C 40) -178.57 0.000034 -0.25 -178.83 |
|
525. D(C 30,C 42,C 22,C 21) 175.12 -0.000049 0.35 175.47 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 62 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.960977 -2.593685 4.487336 |
|
C 5.830072 -2.096299 3.259074 |
|
C 6.952925 -1.362826 2.587470 |
|
C 6.947051 -1.505944 1.070522 |
|
C 8.018665 -0.608682 0.455084 |
|
C 9.322215 -0.549263 1.217401 |
|
C 10.403469 0.110734 0.643181 |
|
C 10.279511 0.738882 -0.716476 |
|
C 11.249402 1.901089 -0.858987 |
|
C 12.672728 1.417092 -0.632731 |
|
C 12.806658 0.736978 0.702402 |
|
C 14.030324 0.661908 1.322595 |
|
C 15.249724 1.228713 0.643546 |
|
C 16.573890 0.707701 1.193818 |
|
C 16.577507 0.559542 2.683822 |
|
C 17.737545 0.708526 3.406357 |
|
C 17.748713 0.517673 4.788294 |
|
C 16.619436 0.090914 5.443522 |
|
C 16.585369 -0.072132 6.935059 |
|
C 15.717430 -1.262149 7.326530 |
|
C 14.363226 -1.178516 6.685224 |
|
C 13.246416 -1.629662 7.313360 |
|
C 11.985021 -1.671762 6.660347 |
|
C 10.838323 -2.097615 7.313726 |
|
C 9.615487 -2.195604 6.646155 |
|
C 8.434630 -2.626395 7.295312 |
|
C 7.262357 -2.743762 6.611041 |
|
C 7.199960 -2.456051 5.230929 |
|
C 8.340850 -2.034910 4.571943 |
|
C 9.556032 -1.881358 5.258303 |
|
C 10.708633 -1.404481 4.588976 |
|
C 10.622972 -0.964396 3.221412 |
|
C 9.436589 -1.093967 2.500176 |
|
C 8.300915 -1.887624 3.079903 |
|
C 11.753841 -0.371299 2.612151 |
|
C 11.646967 0.167088 1.307639 |
|
C 12.995156 -0.327879 3.295042 |
|
C 14.142294 0.138646 2.636193 |
|
C 15.390715 0.180080 3.337598 |
|
C 15.436392 -0.138759 4.711258 |
|
C 14.280436 -0.682396 5.350688 |
|
C 13.075963 -0.773747 4.647883 |
|
C 11.914064 -1.285166 5.288772 |
|
H 5.136374 -3.087674 4.981814 |
|
H 4.891230 -2.150776 2.726414 |
|
H 6.864264 -0.293717 2.836649 |
|
H 5.971315 -1.232790 0.661473 |
|
H 7.134611 -2.550690 0.810648 |
|
H 7.622713 0.411746 0.397179 |
|
H 8.213578 -0.939958 -0.568043 |
|
H 9.263822 1.099054 -0.881444 |
|
H 10.493924 -0.013317 -1.484057 |
|
H 11.157391 2.349849 -1.850400 |
|
H 11.006275 2.665309 -0.116771 |
|
H 12.952879 0.718744 -1.429732 |
|
H 13.351046 2.270144 -0.686210 |
|
H 15.222664 2.320855 0.738623 |
|
H 15.209126 0.994568 -0.422377 |
|
H 16.787574 -0.274479 0.756102 |
|
H 17.381280 1.377442 0.887985 |
|
H 18.649740 0.994551 2.901652 |
|
H 18.658799 0.695760 5.343651 |
|
H 16.163444 0.839824 7.373184 |
|
H 17.597122 -0.191719 7.327577 |
|
H 16.201050 -2.182273 6.977684 |
|
H 15.620523 -1.329035 8.411833 |
|
H 13.303225 -1.993382 8.330389 |
|
H 10.891193 -2.364836 8.360090 |
|
H 8.484817 -2.865321 8.348152 |
|
H 6.362875 -3.069814 7.114230 |
|
H 8.404989 -2.916809 2.685253 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.264615 -4.901354 8.479836 |
|
1 C 6.0000 0 12.011 11.017239 -3.961432 6.158758 |
|
2 C 6.0000 0 12.011 13.139124 -2.575367 4.889609 |
|
3 C 6.0000 0 12.011 13.128024 -2.845821 2.022994 |
|
4 C 6.0000 0 12.011 15.153082 -1.150242 0.859984 |
|
5 C 6.0000 0 12.011 17.616434 -1.037957 2.300554 |
|
6 C 6.0000 0 12.011 19.659708 0.209258 1.215436 |
|
7 C 6.0000 0 12.011 19.425461 1.396284 -1.353944 |
|
8 C 6.0000 0 12.011 21.258288 3.592537 -1.623250 |
|
9 C 6.0000 0 12.011 23.947985 2.677915 -1.195688 |
|
10 C 6.0000 0 12.011 24.201075 1.392687 1.327347 |
|
11 C 6.0000 0 12.011 26.513471 1.250825 2.499343 |
|
12 C 6.0000 0 12.011 28.817802 2.321932 1.216125 |
|
13 C 6.0000 0 12.011 31.320113 1.337361 2.255989 |
|
14 C 6.0000 0 12.011 31.326947 1.057381 5.071689 |
|
15 C 6.0000 0 12.011 33.519103 1.338920 6.437082 |
|
16 C 6.0000 0 12.011 33.540206 0.978260 9.048565 |
|
17 C 6.0000 0 12.011 31.406183 0.171803 10.286766 |
|
18 C 6.0000 0 12.011 31.341805 -0.136310 13.105362 |
|
19 C 6.0000 0 12.011 29.701639 -2.385116 13.845134 |
|
20 C 6.0000 0 12.011 27.142564 -2.227072 12.633243 |
|
21 C 6.0000 0 12.011 25.032098 -3.079615 13.820247 |
|
22 C 6.0000 0 12.011 22.648407 -3.159172 12.586233 |
|
23 C 6.0000 0 12.011 20.481462 -3.963918 13.820940 |
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24 C 6.0000 0 12.011 18.170636 -4.149090 12.559413 |
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25 C 6.0000 0 12.011 15.939140 -4.963167 13.786142 |
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26 C 6.0000 0 12.011 13.723865 -5.184959 12.493057 |
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27 C 6.0000 0 12.011 13.605953 -4.641263 9.885022 |
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28 C 6.0000 0 12.011 15.761922 -3.845422 8.639721 |
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29 C 6.0000 0 12.011 18.058283 -3.555252 9.936753 |
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30 C 6.0000 0 12.011 20.236384 -2.654085 8.671908 |
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31 C 6.0000 0 12.011 20.074509 -1.822445 6.087586 |
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32 C 6.0000 0 12.011 17.832569 -2.067298 4.724647 |
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33 C 6.0000 0 12.011 15.686457 -3.567093 5.820173 |
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34 C 6.0000 0 12.011 22.211540 -0.701653 4.936251 |
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35 C 6.0000 0 12.011 22.009577 0.315751 2.471080 |
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36 C 6.0000 0 12.011 24.557287 -0.619602 6.226728 |
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37 C 6.0000 0 12.011 26.725062 0.262003 4.981682 |
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38 C 6.0000 0 12.011 29.084237 0.340301 6.307145 |
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39 C 6.0000 0 12.011 29.170553 -0.262216 8.902987 |
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40 C 6.0000 0 12.011 26.986113 -1.289541 10.111336 |
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41 C 6.0000 0 12.011 24.709988 -1.462170 8.783226 |
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42 C 6.0000 0 12.011 22.514319 -2.428613 9.994330 |
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43 H 1.0000 0 1.008 9.706340 -5.834859 9.414265 |
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44 H 1.0000 0 1.008 9.243084 -4.064377 5.152175 |
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45 H 1.0000 0 1.008 12.971578 -0.555045 5.360490 |
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46 H 1.0000 0 1.008 11.284150 -2.329635 1.250003 |
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47 H 1.0000 0 1.008 13.482460 -4.820106 1.531902 |
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48 H 1.0000 0 1.008 14.404839 0.778087 0.750560 |
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49 H 1.0000 0 1.008 15.521412 -1.776263 -1.073447 |
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50 H 1.0000 0 1.008 17.506087 2.076910 -1.665687 |
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51 H 1.0000 0 1.008 19.830642 -0.025165 -2.804461 |
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52 H 1.0000 0 1.008 21.084414 4.440570 -3.496750 |
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53 H 1.0000 0 1.008 20.798845 5.036704 -0.220664 |
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54 H 1.0000 0 1.008 24.477393 1.358230 -2.701802 |
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55 H 1.0000 0 1.008 25.229820 4.289950 -1.296750 |
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56 H 1.0000 0 1.008 28.766667 4.385781 1.395794 |
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57 H 1.0000 0 1.008 28.741083 1.879461 -0.798176 |
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58 H 1.0000 0 1.008 31.723918 -0.518691 1.428826 |
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59 H 1.0000 0 1.008 32.845859 2.602987 1.678048 |
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60 H 1.0000 0 1.008 35.242902 1.879429 5.483328 |
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61 H 1.0000 0 1.008 35.260019 1.314796 10.098037 |
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62 H 1.0000 0 1.008 30.544483 1.587037 13.933299 |
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63 H 1.0000 0 1.008 33.253741 -0.362297 13.847114 |
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64 H 1.0000 0 1.008 30.615548 -4.123899 13.185911 |
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65 H 1.0000 0 1.008 29.518511 -2.511513 15.896060 |
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66 H 1.0000 0 1.008 25.139453 -3.766946 15.742154 |
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67 H 1.0000 0 1.008 20.581372 -4.468892 15.798280 |
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68 H 1.0000 0 1.008 16.033980 -5.414672 15.775721 |
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69 H 1.0000 0 1.008 12.024091 -5.801108 13.443947 |
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70 H 1.0000 0 1.008 15.883127 -5.511971 5.074393 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:42:02.776 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.76123183550764 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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iter E dE RMSdq gap omega full diag |
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1 -108.5156999 -0.108516E+03 0.686E-02 1.50 0.0 T |
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2 -108.5157005 -0.647533E-06 0.405E-02 1.50 1.0 T |
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3 -108.5156991 0.147272E-05 0.486E-03 1.50 2.4 T |
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4 -108.5157009 -0.180382E-05 0.116E-03 1.50 10.2 T |
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5 -108.5157009 -0.249472E-07 0.676E-04 1.50 17.6 T |
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6 -108.5157009 -0.127391E-07 0.321E-04 1.50 37.0 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6500024 -17.6875 |
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... ... ... ... |
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94 2.0000 -0.3841119 -10.4522 |
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95 2.0000 -0.3826374 -10.4121 |
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96 2.0000 -0.3817296 -10.3874 |
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97 2.0000 -0.3738965 -10.1742 |
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98 2.0000 -0.3671614 -9.9910 |
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99 2.0000 -0.3629314 -9.8759 |
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100 2.0000 -0.3344642 -9.1012 (HOMO) |
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101 -0.2792654 -7.5992 (LUMO) |
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102 -0.2451646 -6.6713 |
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103 -0.2393916 -6.5142 |
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104 -0.2281448 -6.2081 |
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105 -0.2188000 -5.9539 |
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... ... ... |
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200 0.7621010 20.7378 |
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------------------------------------------------------------- |
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HL-Gap 0.0551988 Eh 1.5020 eV |
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Fermi-level -0.3068648 Eh -8.3502 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.135 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.485%) |
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Dispersion ... 0 min, 0.002 sec ( 1.252%) |
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classical contributions ... 0 min, 0.000 sec ( 0.263%) |
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integral evaluation ... 0 min, 0.020 sec ( 15.021%) |
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iterations ... 0 min, 0.038 sec ( 28.310%) |
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molecular gradient ... 0 min, 0.073 sec ( 53.951%) |
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printout ... 0 min, 0.001 sec ( 0.707%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.583699884186 Eh :: |
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:: gradient norm 0.003334742995 Eh/a0 :: |
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:: HOMO-LUMO gap 1.502036657577 eV :: |
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::.................................................:: |
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:: SCC energy -108.515700891760 Eh :: |
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:: -> isotropic ES 0.005552320622 Eh :: |
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:: -> anisotropic ES 0.011933246970 Eh :: |
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:: -> anisotropic XC 0.046717452801 Eh :: |
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:: -> dispersion -0.113100878933 Eh :: |
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:: repulsion energy 1.932275631249 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.583699884186 Eh | |
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| GRADIENT NORM 0.003334742995 Eh/α | |
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| HOMO-LUMO GAP 1.502036657577 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:42:02.939 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.163 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.163 sec |
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* ratio c/w: 0.997 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.135 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.135 sec |
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* ratio c/w: 0.996 speedup |
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|
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.583699884190 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.583699884 Eh |
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Current gradient norm .... 0.003334743 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.842857874 |
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Lowest eigenvalues of augmented Hessian: |
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-0.001219776 0.002937065 0.006634605 0.014129974 0.015422988 |
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Length of the computed step .... 0.638466161 |
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Warning: the length of the step is outside the trust region - taking restricted step instead |
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The input lambda is .... -0.001220 |
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iter: 1 x= -0.002373 g= 275.491980 f(x)= 0.317639 |
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iter: 2 x= -0.003554 g= 102.580753 f(x)= 0.121185 |
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iter: 3 x= -0.004335 g= 48.079350 f(x)= 0.037560 |
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iter: 4 x= -0.004553 g= 31.815742 f(x)= 0.006934 |
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iter: 5 x= -0.004566 g= 28.624272 f(x)= 0.000356 |
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iter: 6 x= -0.004566 g= 28.455312 f(x)= 0.000001 |
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iter: 7 x= -0.004566 g= 28.454812 f(x)= 0.000000 |
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iter: 8 x= -0.004566 g= 28.454811 f(x)= 0.000000 |
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The output lambda is .... -0.004566 (8 iterations) |
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The final length of the internal step .... 0.300000000 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0130930734 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0356758553 RMS(Int)= 0.3873567003 |
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Iter 1: RMS(Cart)= 0.0007810051 RMS(Int)= 0.0003652598 |
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Iter 2: RMS(Cart)= 0.0000416267 RMS(Int)= 0.0000233764 |
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Iter 3: RMS(Cart)= 0.0000026307 RMS(Int)= 0.0000014490 |
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Iter 4: RMS(Cart)= 0.0000001555 RMS(Int)= 0.0000000988 |
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Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000064 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
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----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
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Energy change -0.0006504789 0.0000050000 NO |
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RMS gradient 0.0000996813 0.0001000000 YES |
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MAX gradient 0.0005628432 0.0003000000 NO |
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RMS step 0.0130930734 0.0020000000 NO |
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MAX step 0.0806170758 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0008 Max(Angles) 0.60 |
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Max(Dihed) 4.62 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
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|
|
The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
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|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000002 -0.0000 1.3316 |
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2. B(C 2,C 1) 1.4999 -0.000099 0.0001 1.5000 |
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3. B(C 3,C 2) 1.5237 0.000056 -0.0001 1.5236 |
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4. B(C 4,C 3) 1.5272 0.000035 0.0000 1.5272 |
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5. B(C 5,C 4) 1.5113 -0.000072 -0.0001 1.5112 |
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6. B(C 6,C 5) 1.3908 0.000364 0.0002 1.3910 |
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7. B(C 7,C 6) 1.5029 -0.000101 0.0001 1.5030 |
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8. B(C 8,C 7) 1.5204 -0.000061 0.0001 1.5205 |
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9. B(C 9,C 8) 1.5203 0.000056 0.0000 1.5203 |
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10. B(C 10,C 9) 1.5044 0.000021 0.0000 1.5044 |
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11. B(C 11,C 10) 1.3739 0.000290 -0.0008 1.3731 |
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12. B(C 12,C 11) 1.5064 -0.000049 0.0003 1.5067 |
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13. B(C 13,C 12) 1.5257 -0.000127 -0.0004 1.5252 |
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14. B(C 14,C 13) 1.4974 -0.000019 -0.0004 1.4970 |
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15. B(C 15,C 14) 1.3748 0.000156 -0.0008 1.3740 |
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16. B(C 16,C 15) 1.3951 -0.000085 0.0008 1.3959 |
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17. B(C 17,C 16) 1.3736 0.000194 -0.0003 1.3733 |
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18. B(C 18,C 17) 1.5008 0.000011 -0.0000 1.5008 |
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19. B(C 19,C 18) 1.5240 0.000018 0.0003 1.5243 |
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20. B(C 20,C 19) 1.5007 0.000017 0.0002 1.5009 |
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21. B(C 21,C 20) 1.3584 0.000032 0.0000 1.3585 |
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22. B(C 22,C 21) 1.4210 0.000015 0.0001 1.4212 |
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23. B(C 23,C 22) 1.3868 0.000074 -0.0001 1.3867 |
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24. B(C 24,C 23) 1.3966 0.000040 0.0000 1.3966 |
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25. B(C 25,C 24) 1.4147 -0.000021 0.0000 1.4148 |
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26. B(C 26,C 25) 1.3624 0.000037 -0.0000 1.3624 |
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27. B(C 27,C 26) 1.4112 0.000021 -0.0001 1.4111 |
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28. B(C 27,C 0) 1.4515 -0.000057 0.0001 1.4517 |
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29. B(C 28,C 27) 1.3832 0.000050 0.0001 1.3833 |
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30. B(C 29,C 28) 1.4040 -0.000112 0.0001 1.4041 |
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31. B(C 29,C 24) 1.4242 0.000027 -0.0000 1.4242 |
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32. B(C 30,C 29) 1.4156 -0.000014 0.0001 1.4157 |
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33. B(C 31,C 30) 1.4392 -0.000129 0.0000 1.4392 |
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34. B(C 32,C 31) 1.3944 -0.000025 0.0001 1.3945 |
|
35. B(C 32,C 5) 1.3983 -0.000207 -0.0002 1.3981 |
|
36. B(C 33,C 32) 1.5019 -0.000003 0.0001 1.5020 |
|
37. B(C 33,C 28) 1.4998 0.000068 -0.0000 1.4998 |
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38. B(C 33,C 2) 1.5281 0.000026 -0.0000 1.5280 |
|
39. B(C 34,C 31) 1.4149 0.000037 0.0001 1.4149 |
|
40. B(C 35,C 34) 1.4153 0.000099 -0.0001 1.4152 |
|
41. B(C 35,C 10) 1.4269 -0.000097 0.0005 1.4274 |
|
42. B(C 35,C 6) 1.4110 -0.000253 -0.0003 1.4107 |
|
43. B(C 36,C 34) 1.4174 -0.000188 0.0000 1.4175 |
|
44. B(C 37,C 36) 1.4027 -0.000059 -0.0002 1.4025 |
|
45. B(C 37,C 11) 1.4184 -0.000198 0.0007 1.4191 |
|
46. B(C 38,C 37) 1.4326 0.000102 -0.0005 1.4321 |
|
47. B(C 38,C 14) 1.4071 -0.000224 0.0007 1.4078 |
|
48. B(C 39,C 38) 1.4109 -0.000024 -0.0007 1.4102 |
|
49. B(C 39,C 17) 1.4102 -0.000127 0.0003 1.4105 |
|
50. B(C 40,C 39) 1.4285 0.000104 -0.0003 1.4282 |
|
51. B(C 40,C 20) 1.4262 -0.000002 -0.0001 1.4261 |
|
52. B(C 41,C 40) 1.3975 -0.000032 0.0002 1.3977 |
|
53. B(C 41,C 36) 1.4267 0.000061 -0.0001 1.4266 |
|
54. B(C 42,C 41) 1.4221 0.000055 -0.0002 1.4219 |
|
55. B(C 42,C 30) 1.3989 0.000024 0.0001 1.3990 |
|
56. B(C 42,C 22) 1.4268 -0.000055 0.0001 1.4269 |
|
57. B(H 43,C 0) 1.0810 0.000005 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0808 0.000008 -0.0000 1.0808 |
|
59. B(H 45,C 2) 1.1013 0.000018 0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0927 0.000021 -0.0001 1.0926 |
|
61. B(H 47,C 3) 1.0928 -0.000028 0.0001 1.0929 |
|
62. B(H 48,C 4) 1.0961 -0.000028 -0.0000 1.0961 |
|
63. B(H 49,C 4) 1.0929 0.000062 -0.0001 1.0929 |
|
64. B(H 50,C 7) 1.0902 0.000051 0.0002 1.0904 |
|
65. B(H 51,C 7) 1.0959 -0.000016 0.0000 1.0959 |
|
66. B(H 52,C 8) 1.0921 0.000007 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000012 0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0961 0.000016 -0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0912 -0.000029 -0.0002 1.0910 |
|
70. B(H 56,C 12) 1.0966 0.000032 -0.0000 1.0966 |
|
71. B(H 57,C 12) 1.0921 0.000025 -0.0004 1.0917 |
|
72. B(H 58,C 13) 1.0963 0.000030 0.0000 1.0964 |
|
73. B(H 59,C 13) 1.0927 0.000022 -0.0002 1.0925 |
|
74. B(H 60,C 15) 1.0810 0.000003 -0.0000 1.0810 |
|
75. B(H 61,C 16) 1.0809 -0.000002 0.0000 1.0809 |
|
76. B(H 62,C 18) 1.0962 -0.000012 -0.0000 1.0962 |
|
77. B(H 63,C 18) 1.0918 0.000000 -0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0965 0.000006 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 0.000000 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0812 -0.000012 0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0808 0.000004 -0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 -0.000010 0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1072 -0.000024 -0.0001 1.1070 |
|
85. A(C 1,C 0,C 27) 121.40 -0.000002 -0.04 121.36 |
|
86. A(C 27,C 0,H 43) 117.40 0.000018 0.01 117.41 |
|
87. A(C 1,C 0,H 43) 121.17 -0.000016 0.02 121.19 |
|
88. A(C 0,C 1,C 2) 121.47 0.000044 -0.04 121.43 |
|
89. A(C 0,C 1,H 44) 121.41 -0.000018 0.02 121.44 |
|
90. A(C 2,C 1,H 44) 117.02 -0.000027 0.02 117.04 |
|
91. A(C 33,C 2,H 45) 109.36 0.000086 -0.10 109.25 |
|
92. A(C 3,C 2,C 33) 106.98 -0.000063 0.08 107.06 |
|
93. A(C 1,C 2,H 45) 108.25 -0.000010 0.03 108.27 |
|
94. A(C 1,C 2,C 33) 110.37 -0.000021 -0.02 110.35 |
|
95. A(C 1,C 2,C 3) 113.39 0.000092 -0.02 113.37 |
|
96. A(C 3,C 2,H 45) 108.43 -0.000083 0.03 108.46 |
|
97. A(C 2,C 3,C 4) 110.08 -0.000001 0.03 110.10 |
|
98. A(C 4,C 3,H 46) 109.20 0.000003 0.04 109.24 |
|
99. A(C 2,C 3,H 47) 109.02 0.000040 -0.03 108.99 |
|
100. A(C 4,C 3,H 47) 110.21 -0.000000 -0.04 110.17 |
|
101. A(C 2,C 3,H 46) 110.65 -0.000041 -0.01 110.64 |
|
102. A(H 46,C 3,H 47) 107.65 0.000000 0.00 107.65 |
|
103. A(C 3,C 4,H 48) 108.35 0.000024 0.00 108.35 |
|
104. A(C 3,C 4,H 49) 108.92 0.000044 0.05 108.98 |
|
105. A(C 5,C 4,H 48) 107.56 0.000093 0.06 107.61 |
|
106. A(C 3,C 4,C 5) 115.16 -0.000102 -0.05 115.11 |
|
107. A(H 48,C 4,H 49) 107.29 0.000012 -0.01 107.27 |
|
108. A(C 5,C 4,H 49) 109.29 -0.000063 -0.04 109.25 |
|
109. A(C 4,C 5,C 6) 118.75 -0.000129 -0.04 118.70 |
|
110. A(C 4,C 5,C 32) 121.20 0.000177 0.04 121.23 |
|
111. A(C 6,C 5,C 32) 120.00 -0.000051 0.03 120.03 |
|
112. A(C 7,C 6,C 35) 118.82 0.000091 0.16 118.98 |
|
113. A(C 5,C 6,C 35) 120.64 0.000042 -0.02 120.63 |
|
114. A(C 5,C 6,C 7) 120.51 -0.000136 -0.13 120.39 |
|
115. A(C 6,C 7,H 51) 109.31 0.000031 0.08 109.39 |
|
116. A(C 8,C 7,H 50) 109.12 -0.000010 -0.05 109.07 |
|
117. A(C 6,C 7,H 50) 110.60 -0.000027 -0.14 110.46 |
|
118. A(C 6,C 7,C 8) 110.59 -0.000067 0.11 110.70 |
|
119. A(H 50,C 7,H 51) 107.64 0.000027 -0.05 107.59 |
|
120. A(C 8,C 7,H 51) 109.52 0.000050 0.03 109.56 |
|
121. A(C 7,C 8,C 9) 109.87 0.000028 0.07 109.94 |
|
122. A(C 9,C 8,H 52) 110.17 0.000017 -0.01 110.16 |
|
123. A(C 7,C 8,H 52) 110.21 -0.000023 -0.04 110.17 |
|
124. A(C 9,C 8,H 53) 109.26 -0.000014 -0.03 109.23 |
|
125. A(H 52,C 8,H 53) 108.09 0.000007 0.01 108.10 |
|
126. A(C 7,C 8,H 53) 109.21 -0.000016 0.00 109.21 |
|
127. A(C 8,C 9,H 55) 109.01 -0.000006 0.01 109.03 |
|
128. A(C 10,C 9,H 55) 109.97 0.000090 0.07 110.04 |
|
129. A(C 8,C 9,C 10) 111.06 -0.000092 -0.09 110.97 |
|
130. A(C 10,C 9,H 54) 109.54 0.000008 -0.04 109.50 |
|
131. A(C 8,C 9,H 54) 109.51 0.000012 -0.03 109.47 |
|
132. A(H 54,C 9,H 55) 107.67 -0.000009 0.10 107.77 |
|
133. A(C 11,C 10,C 35) 120.70 -0.000113 0.01 120.71 |
|
134. A(C 9,C 10,C 35) 118.99 0.000073 -0.14 118.85 |
|
135. A(C 9,C 10,C 11) 120.31 0.000040 0.13 120.43 |
|
136. A(C 10,C 11,C 37) 120.57 -0.000035 -0.02 120.55 |
|
137. A(C 12,C 11,C 37) 119.50 0.000178 -0.39 119.10 |
|
138. A(C 10,C 11,C 12) 119.80 -0.000142 0.39 120.18 |
|
139. A(H 56,C 12,H 57) 107.29 -0.000058 0.21 107.50 |
|
140. A(C 13,C 12,H 57) 108.12 -0.000006 -0.00 108.12 |
|
141. A(C 11,C 12,C 13) 114.30 0.000048 -0.60 113.70 |
|
142. A(C 11,C 12,H 57) 109.22 -0.000047 0.35 109.57 |
|
143. A(C 13,C 12,H 56) 109.28 0.000066 0.02 109.30 |
|
144. A(C 11,C 12,H 56) 108.40 -0.000010 0.08 108.48 |
|
145. A(C 12,C 13,C 14) 113.25 -0.000048 -0.55 112.70 |
|
146. A(H 58,C 13,H 59) 107.06 -0.000108 0.21 107.27 |
|
147. A(C 12,C 13,H 59) 109.33 -0.000057 0.19 109.52 |
|
148. A(C 14,C 13,H 59) 109.72 0.000051 0.35 110.07 |
|
149. A(C 14,C 13,H 58) 107.95 -0.000018 0.03 107.98 |
|
150. A(C 12,C 13,H 58) 109.34 0.000177 -0.18 109.15 |
|
151. A(C 13,C 14,C 15) 120.95 -0.000208 0.58 121.54 |
|
152. A(C 15,C 14,C 38) 119.78 0.000001 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 119.14 0.000207 -0.60 118.54 |
|
154. A(C 14,C 15,C 16) 120.83 0.000012 -0.07 120.77 |
|
155. A(C 16,C 15,H 60) 119.47 0.000033 0.00 119.47 |
|
156. A(C 14,C 15,H 60) 119.69 -0.000046 0.07 119.76 |
|
157. A(C 15,C 16,H 61) 119.55 0.000062 -0.03 119.51 |
|
158. A(C 17,C 16,H 61) 119.89 -0.000004 -0.01 119.88 |
|
159. A(C 15,C 16,C 17) 120.56 -0.000057 0.04 120.60 |
|
160. A(C 18,C 17,C 39) 118.64 0.000080 -0.15 118.49 |
|
161. A(C 16,C 17,C 39) 119.51 -0.000035 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 121.77 -0.000046 0.15 121.92 |
|
163. A(C 19,C 18,H 62) 109.13 0.000011 -0.03 109.10 |
|
164. A(C 19,C 18,H 63) 110.48 0.000022 0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.70 -0.000005 0.01 107.72 |
|
166. A(C 17,C 18,H 63) 110.37 -0.000013 0.05 110.42 |
|
167. A(C 17,C 18,H 62) 108.40 0.000028 -0.01 108.39 |
|
168. A(C 17,C 18,C 19) 110.67 -0.000041 -0.02 110.65 |
|
169. A(C 20,C 19,H 65) 110.37 -0.000029 0.00 110.38 |
|
170. A(C 20,C 19,H 64) 107.99 0.000010 -0.01 107.98 |
|
171. A(C 18,C 19,C 20) 111.14 0.000014 0.05 111.19 |
|
172. A(C 18,C 19,H 64) 108.80 -0.000042 -0.00 108.80 |
|
173. A(H 64,C 19,H 65) 107.70 0.000013 -0.01 107.69 |
|
174. A(C 18,C 19,H 65) 110.72 0.000033 -0.03 110.69 |
|
175. A(C 19,C 20,C 21) 121.72 0.000031 0.02 121.74 |
|
176. A(C 21,C 20,C 40) 120.03 -0.000005 -0.01 120.02 |
|
177. A(C 19,C 20,C 40) 118.14 -0.000025 -0.02 118.12 |
|
178. A(C 20,C 21,C 22) 121.81 -0.000006 0.01 121.83 |
|
179. A(C 22,C 21,H 66) 117.95 -0.000027 -0.01 117.95 |
|
180. A(C 20,C 21,H 66) 120.22 0.000034 -0.01 120.21 |
|
181. A(C 21,C 22,C 23) 121.77 -0.000016 0.01 121.79 |
|
182. A(C 23,C 22,C 42) 119.67 0.000016 -0.02 119.65 |
|
183. A(C 21,C 22,C 42) 118.55 -0.000001 0.01 118.56 |
|
184. A(C 22,C 23,C 24) 121.35 -0.000050 0.02 121.37 |
|
185. A(C 24,C 23,H 67) 119.21 0.000056 -0.02 119.19 |
|
186. A(C 22,C 23,H 67) 119.43 -0.000006 0.00 119.44 |
|
187. A(C 23,C 24,C 29) 119.13 0.000011 0.01 119.15 |
|
188. A(C 23,C 24,C 25) 122.20 -0.000036 0.00 122.20 |
|
189. A(C 25,C 24,C 29) 118.65 0.000025 -0.02 118.64 |
|
190. A(C 24,C 25,C 26) 120.93 0.000034 -0.01 120.92 |
|
191. A(C 26,C 25,H 68) 120.68 0.000048 -0.00 120.67 |
|
192. A(C 24,C 25,H 68) 118.40 -0.000083 0.02 118.41 |
|
193. A(C 25,C 26,C 27) 120.78 -0.000065 0.02 120.80 |
|
194. A(C 27,C 26,H 69) 118.68 0.000000 -0.01 118.68 |
|
195. A(C 25,C 26,H 69) 120.54 0.000065 -0.02 120.52 |
|
196. A(C 26,C 27,C 28) 119.44 -0.000012 0.01 119.45 |
|
197. A(C 0,C 27,C 28) 119.26 0.000040 -0.00 119.26 |
|
198. A(C 0,C 27,C 26) 121.29 -0.000027 -0.01 121.29 |
|
199. A(C 29,C 28,C 33) 119.91 0.000015 0.06 119.97 |
|
200. A(C 27,C 28,C 33) 118.81 -0.000090 -0.01 118.80 |
|
201. A(C 27,C 28,C 29) 120.95 0.000074 -0.04 120.91 |
|
202. A(C 28,C 29,C 30) 120.69 0.000041 -0.03 120.66 |
|
203. A(C 24,C 29,C 30) 120.07 0.000014 -0.01 120.06 |
|
204. A(C 24,C 29,C 28) 119.23 -0.000056 0.04 119.27 |
|
205. A(C 31,C 30,C 42) 120.04 0.000038 0.00 120.04 |
|
206. A(C 29,C 30,C 42) 119.59 -0.000023 -0.00 119.59 |
|
207. A(C 29,C 30,C 31) 120.25 -0.000014 -0.01 120.24 |
|
208. A(C 32,C 31,C 34) 119.75 0.000012 -0.05 119.70 |
|
209. A(C 30,C 31,C 34) 119.33 -0.000007 0.01 119.34 |
|
210. A(C 30,C 31,C 32) 120.91 -0.000005 0.04 120.95 |
|
211. A(C 31,C 32,C 33) 119.52 0.000064 -0.02 119.51 |
|
212. A(C 5,C 32,C 33) 119.87 -0.000098 0.06 119.93 |
|
213. A(C 5,C 32,C 31) 120.52 0.000032 -0.01 120.51 |
|
214. A(C 28,C 33,C 32) 114.57 -0.000092 -0.01 114.55 |
|
215. A(C 2,C 33,C 32) 111.17 0.000052 -0.06 111.11 |
|
216. A(C 2,C 33,C 28) 112.20 0.000044 -0.10 112.09 |
|
217. A(C 32,C 33,H 70) 106.41 0.000026 0.06 106.47 |
|
218. A(C 28,C 33,H 70) 105.12 0.000031 0.07 105.19 |
|
219. A(C 2,C 33,H 70) 106.70 -0.000064 0.08 106.77 |
|
220. A(C 35,C 34,C 36) 119.90 -0.000024 -0.01 119.90 |
|
221. A(C 31,C 34,C 36) 120.35 0.000020 -0.04 120.31 |
|
222. A(C 31,C 34,C 35) 119.74 0.000005 0.05 119.78 |
|
223. A(C 10,C 35,C 34) 118.79 0.000067 0.01 118.80 |
|
224. A(C 6,C 35,C 34) 119.04 -0.000037 -0.02 119.02 |
|
225. A(C 6,C 35,C 10) 122.17 -0.000030 0.02 122.19 |
|
226. A(C 37,C 36,C 41) 120.20 -0.000044 0.01 120.21 |
|
227. A(C 34,C 36,C 41) 119.79 0.000033 0.02 119.81 |
|
228. A(C 34,C 36,C 37) 120.01 0.000011 -0.02 119.98 |
|
229. A(C 36,C 37,C 38) 119.49 0.000025 -0.04 119.45 |
|
230. A(C 11,C 37,C 38) 120.77 -0.000120 0.00 120.77 |
|
231. A(C 11,C 37,C 36) 119.55 0.000096 0.03 119.58 |
|
232. A(C 37,C 38,C 39) 119.89 0.000018 0.01 119.90 |
|
233. A(C 14,C 38,C 39) 119.08 0.000017 0.03 119.11 |
|
234. A(C 14,C 38,C 37) 121.02 -0.000036 -0.05 120.97 |
|
235. A(C 38,C 39,C 40) 119.71 -0.000034 -0.02 119.69 |
|
236. A(C 17,C 39,C 40) 120.56 -0.000034 0.08 120.64 |
|
237. A(C 17,C 39,C 38) 119.73 0.000067 -0.06 119.67 |
|
238. A(C 39,C 40,C 41) 119.81 -0.000009 -0.02 119.79 |
|
239. A(C 20,C 40,C 41) 119.86 0.000008 0.02 119.88 |
|
240. A(C 20,C 40,C 39) 120.28 0.000002 -0.00 120.28 |
|
241. A(C 40,C 41,C 42) 120.07 -0.000011 0.01 120.08 |
|
242. A(C 36,C 41,C 42) 119.57 -0.000041 0.01 119.57 |
|
243. A(C 36,C 41,C 40) 120.35 0.000052 -0.02 120.33 |
|
244. A(C 30,C 42,C 41) 120.61 -0.000041 -0.01 120.60 |
|
245. A(C 22,C 42,C 41) 119.34 0.000011 -0.01 119.34 |
|
246. A(C 22,C 42,C 30) 120.04 0.000030 0.02 120.06 |
|
247. D(C 2,C 1,C 0,C 27) -0.37 0.000017 0.03 -0.34 |
|
248. D(H 44,C 1,C 0,C 27) -176.59 0.000038 -0.07 -176.66 |
|
249. D(H 44,C 1,C 0,H 43) 1.37 0.000028 -0.08 1.29 |
|
250. D(C 2,C 1,C 0,H 43) 177.59 0.000007 0.02 177.61 |
|
251. D(C 3,C 2,C 1,H 44) -33.85 -0.000098 0.35 -33.50 |
|
252. D(C 33,C 2,C 1,C 0) 29.77 -0.000045 0.18 29.96 |
|
253. D(C 33,C 2,C 1,H 44) -153.85 -0.000065 0.28 -153.57 |
|
254. D(H 45,C 2,C 1,H 44) 86.49 -0.000151 0.40 86.90 |
|
255. D(H 45,C 2,C 1,C 0) -89.88 -0.000131 0.31 -89.58 |
|
256. D(C 3,C 2,C 1,C 0) 149.77 -0.000078 0.26 150.03 |
|
257. D(H 46,C 3,C 2,C 33) 174.77 0.000018 -0.04 174.73 |
|
258. D(C 4,C 3,C 2,C 33) -64.44 -0.000006 0.02 -64.42 |
|
259. D(C 4,C 3,C 2,C 1) 173.65 0.000006 0.00 173.65 |
|
260. D(H 47,C 3,C 2,C 33) 56.56 0.000018 -0.03 56.54 |
|
261. D(H 46,C 3,C 2,C 1) 52.86 0.000030 -0.06 52.80 |
|
262. D(H 47,C 3,C 2,H 45) 174.40 0.000042 -0.09 174.32 |
|
263. D(C 4,C 3,C 2,H 45) 53.40 0.000018 -0.04 53.36 |
|
264. D(H 47,C 3,C 2,C 1) -65.35 0.000030 -0.04 -65.39 |
|
265. D(H 46,C 3,C 2,H 45) -67.39 0.000042 -0.11 -67.49 |
|
266. D(H 48,C 4,C 3,C 2) -80.87 0.000004 -0.18 -81.05 |
|
267. D(C 5,C 4,C 3,C 2) 39.59 0.000073 -0.14 39.45 |
|
268. D(H 48,C 4,C 3,H 47) 158.85 -0.000045 -0.14 158.71 |
|
269. D(H 49,C 4,C 3,C 2) 162.73 -0.000048 -0.20 162.54 |
|
270. D(H 49,C 4,C 3,H 46) -75.61 -0.000098 -0.17 -75.78 |
|
271. D(H 49,C 4,C 3,H 47) 42.45 -0.000096 -0.16 42.29 |
|
272. D(C 5,C 4,C 3,H 46) 161.25 0.000023 -0.11 161.14 |
|
273. D(C 5,C 4,C 3,H 47) -80.70 0.000025 -0.10 -80.80 |
|
274. D(H 48,C 4,C 3,H 46) 40.80 -0.000047 -0.15 40.64 |
|
275. D(C 6,C 5,C 4,H 48) -66.91 0.000028 -0.04 -66.94 |
|
276. D(C 6,C 5,C 4,H 49) 49.25 0.000060 -0.04 49.21 |
|
277. D(C 6,C 5,C 4,C 3) 172.20 -0.000005 -0.05 172.15 |
|
278. D(C 32,C 5,C 4,H 48) 110.41 -0.000062 0.24 110.66 |
|
279. D(C 32,C 5,C 4,H 49) -133.43 -0.000030 0.24 -133.19 |
|
280. D(C 32,C 5,C 4,C 3) -10.48 -0.000095 0.23 -10.24 |
|
281. D(C 35,C 6,C 5,C 4) -178.71 -0.000069 0.29 -178.42 |
|
282. D(C 35,C 6,C 5,C 32) 3.94 0.000014 0.01 3.94 |
|
283. D(C 7,C 6,C 5,C 4) -0.67 -0.000141 0.68 0.01 |
|
284. D(C 7,C 6,C 5,C 32) -178.02 -0.000059 0.40 -177.63 |
|
285. D(H 51,C 7,C 6,C 35) 91.76 -0.000090 1.45 93.21 |
|
286. D(H 50,C 7,C 6,C 5) 32.03 0.000018 0.99 33.02 |
|
287. D(C 8,C 7,C 6,C 35) -28.90 -0.000129 1.28 -27.61 |
|
288. D(C 8,C 7,C 6,C 5) 153.03 -0.000057 0.90 153.94 |
|
289. D(H 51,C 7,C 6,C 5) -86.31 -0.000018 1.07 -85.24 |
|
290. D(H 50,C 7,C 6,C 35) -149.90 -0.000054 1.36 -148.53 |
|
291. D(H 53,C 8,C 7,H 51) 177.80 0.000036 -0.87 176.93 |
|
292. D(H 53,C 8,C 7,H 50) 60.21 -0.000019 -0.80 59.41 |
|
293. D(H 52,C 8,C 7,H 51) 59.21 0.000050 -0.86 58.35 |
|
294. D(H 52,C 8,C 7,C 6) 179.74 0.000078 -0.66 179.08 |
|
295. D(H 52,C 8,C 7,H 50) -58.39 -0.000005 -0.79 -59.18 |
|
296. D(C 9,C 8,C 7,H 51) -62.37 0.000026 -0.87 -63.24 |
|
297. D(H 53,C 8,C 7,C 6) -61.67 0.000064 -0.67 -62.33 |
|
298. D(C 9,C 8,C 7,H 50) -179.97 -0.000030 -0.80 -180.76 |
|
299. D(C 9,C 8,C 7,C 6) 58.16 0.000053 -0.66 57.50 |
|
300. D(H 55,C 9,C 8,H 53) -57.27 0.000033 -0.48 -57.75 |
|
301. D(H 55,C 9,C 8,C 7) -177.06 0.000044 -0.51 -177.56 |
|
302. D(H 55,C 9,C 8,H 52) 61.34 0.000043 -0.50 60.84 |
|
303. D(H 54,C 9,C 8,H 52) -56.23 0.000051 -0.60 -56.82 |
|
304. D(H 54,C 9,C 8,H 53) -174.83 0.000041 -0.59 -175.41 |
|
305. D(C 10,C 9,C 8,H 53) 64.06 0.000082 -0.45 63.61 |
|
306. D(H 54,C 9,C 8,C 7) 65.38 0.000052 -0.61 64.77 |
|
307. D(C 10,C 9,C 8,H 52) -177.34 0.000092 -0.46 -177.80 |
|
308. D(C 10,C 9,C 8,C 7) -55.73 0.000093 -0.47 -56.21 |
|
309. D(C 11,C 10,C 9,C 8) -156.19 -0.000113 0.79 -155.39 |
|
310. D(C 11,C 10,C 9,H 54) 82.72 -0.000074 0.92 83.65 |
|
311. D(C 35,C 10,C 9,H 55) 144.91 -0.000150 0.97 145.89 |
|
312. D(C 35,C 10,C 9,C 8) 24.15 -0.000142 0.97 25.13 |
|
313. D(C 11,C 10,C 9,H 55) -35.43 -0.000121 0.79 -34.63 |
|
314. D(C 35,C 10,C 9,H 54) -96.94 -0.000102 1.10 -95.83 |
|
315. D(C 37,C 11,C 10,C 35) -6.47 0.000006 -0.06 -6.53 |
|
316. D(C 37,C 11,C 10,C 9) 173.87 -0.000023 0.13 174.00 |
|
317. D(C 12,C 11,C 10,C 35) 177.90 -0.000018 0.32 178.22 |
|
318. D(C 12,C 11,C 10,C 9) -1.76 -0.000048 0.51 -1.25 |
|
319. D(H 57,C 12,C 11,C 37) 144.09 -0.000241 2.29 146.38 |
|
320. D(H 57,C 12,C 11,C 10) -40.23 -0.000225 1.93 -38.30 |
|
321. D(H 56,C 12,C 11,C 37) -99.31 -0.000341 2.77 -96.54 |
|
322. D(H 56,C 12,C 11,C 10) 76.36 -0.000326 2.41 78.78 |
|
323. D(C 13,C 12,C 11,C 37) 22.83 -0.000231 2.44 25.27 |
|
324. D(C 13,C 12,C 11,C 10) -161.49 -0.000215 2.08 -159.41 |
|
325. D(H 59,C 13,C 12,H 56) -40.50 0.000502 -4.36 -44.86 |
|
326. D(H 58,C 13,C 12,H 57) -40.93 0.000526 -4.36 -45.29 |
|
327. D(H 58,C 13,C 12,H 56) -157.41 0.000563 -4.62 -162.03 |
|
328. D(H 58,C 13,C 12,C 11) 80.93 0.000493 -4.31 76.62 |
|
329. D(H 59,C 13,C 12,C 11) -162.16 0.000432 -4.05 -166.21 |
|
330. D(C 14,C 13,C 12,H 57) -161.34 0.000455 -3.90 -165.24 |
|
331. D(C 14,C 13,C 12,H 56) 82.18 0.000492 -4.15 78.02 |
|
332. D(H 59,C 13,C 12,H 57) 75.98 0.000464 -4.10 71.88 |
|
333. D(C 14,C 13,C 12,C 11) -39.49 0.000422 -3.84 -43.33 |
|
334. D(C 38,C 14,C 13,H 58) -87.12 -0.000454 3.60 -83.51 |
|
335. D(C 38,C 14,C 13,H 59) 156.54 -0.000344 3.15 159.70 |
|
336. D(C 15,C 14,C 13,H 58) 88.87 -0.000469 3.41 92.28 |
|
337. D(C 15,C 14,C 13,H 59) -27.46 -0.000358 2.96 -24.51 |
|
338. D(C 38,C 14,C 13,C 12) 34.08 -0.000274 3.03 37.12 |
|
339. D(C 15,C 14,C 13,C 12) -149.93 -0.000289 2.84 -147.09 |
|
340. D(H 60,C 15,C 14,C 38) 179.65 -0.000006 0.09 179.74 |
|
341. D(H 60,C 15,C 14,C 13) 3.68 0.000001 0.31 3.99 |
|
342. D(C 16,C 15,C 14,C 38) -1.47 -0.000020 0.22 -1.25 |
|
343. D(C 16,C 15,C 14,C 13) -177.43 -0.000014 0.44 -176.99 |
|
344. D(H 61,C 16,C 15,C 14) -176.48 -0.000009 0.06 -176.42 |
|
345. D(C 17,C 16,C 15,H 60) -176.80 -0.000037 0.34 -176.46 |
|
346. D(C 17,C 16,C 15,C 14) 4.31 -0.000022 0.22 4.52 |
|
347. D(H 61,C 16,C 15,H 60) 2.41 -0.000025 0.19 2.59 |
|
348. D(C 39,C 17,C 16,H 61) 179.99 0.000010 -0.13 179.86 |
|
349. D(C 39,C 17,C 16,C 15) -0.80 0.000023 -0.29 -1.09 |
|
350. D(C 18,C 17,C 16,H 61) 3.21 0.000019 -0.16 3.05 |
|
351. D(C 18,C 17,C 16,C 15) -177.58 0.000032 -0.32 -177.90 |
|
352. D(H 63,C 18,C 17,C 39) 161.32 -0.000042 0.33 161.66 |
|
353. D(H 62,C 18,C 17,C 39) -80.94 -0.000039 0.37 -80.57 |
|
354. D(H 62,C 18,C 17,C 16) 95.87 -0.000052 0.41 96.27 |
|
355. D(H 63,C 18,C 17,C 16) -21.87 -0.000054 0.37 -21.50 |
|
356. D(C 19,C 18,C 17,C 39) 38.70 -0.000032 0.31 39.02 |
|
357. D(C 19,C 18,C 17,C 16) -144.49 -0.000045 0.35 -144.14 |
|
358. D(H 65,C 19,C 18,H 63) 62.42 0.000040 -0.14 62.29 |
|
359. D(H 65,C 19,C 18,C 17) -175.02 0.000010 -0.09 -175.11 |
|
360. D(H 64,C 19,C 18,H 63) -55.75 0.000031 -0.10 -55.86 |
|
361. D(H 64,C 19,C 18,H 62) -173.99 0.000017 -0.10 -174.10 |
|
362. D(H 64,C 19,C 18,C 17) 66.80 0.000000 -0.06 66.74 |
|
363. D(C 20,C 19,C 18,H 63) -174.53 0.000036 -0.12 -174.65 |
|
364. D(H 65,C 19,C 18,H 62) -55.82 0.000027 -0.13 -55.95 |
|
365. D(C 20,C 19,C 18,H 62) 67.23 0.000022 -0.12 67.11 |
|
366. D(C 20,C 19,C 18,C 17) -51.97 0.000006 -0.08 -52.05 |
|
367. D(C 40,C 20,C 19,H 65) 161.14 0.000083 -0.34 160.80 |
|
368. D(C 40,C 20,C 19,H 64) -81.37 0.000088 -0.35 -81.72 |
|
369. D(C 40,C 20,C 19,C 18) 37.90 0.000052 -0.33 37.56 |
|
370. D(C 21,C 20,C 19,H 65) -22.62 0.000095 -0.46 -23.08 |
|
371. D(C 21,C 20,C 19,H 64) 94.87 0.000100 -0.47 94.40 |
|
372. D(C 21,C 20,C 19,C 18) -145.86 0.000064 -0.45 -146.31 |
|
373. D(C 22,C 21,C 20,C 19) -173.77 0.000007 -0.09 -173.86 |
|
374. D(H 66,C 21,C 20,C 40) -179.12 0.000022 -0.18 -179.30 |
|
375. D(H 66,C 21,C 20,C 19) 4.71 0.000011 -0.06 4.65 |
|
376. D(C 22,C 21,C 20,C 40) 2.40 0.000018 -0.21 2.19 |
|
377. D(C 42,C 22,C 21,H 66) -175.58 0.000010 -0.13 -175.72 |
|
378. D(C 42,C 22,C 21,C 20) 2.93 0.000015 -0.10 2.83 |
|
379. D(C 23,C 22,C 21,H 66) 3.30 -0.000001 -0.05 3.26 |
|
380. D(C 23,C 22,C 21,C 20) -178.18 0.000004 -0.01 -178.20 |
|
381. D(H 67,C 23,C 22,C 42) -178.40 0.000021 -0.10 -178.50 |
|
382. D(H 67,C 23,C 22,C 21) 2.73 0.000033 -0.19 2.54 |
|
383. D(C 24,C 23,C 22,C 42) 1.94 0.000011 -0.15 1.79 |
|
384. D(C 24,C 23,C 22,C 21) -176.94 0.000023 -0.23 -177.17 |
|
385. D(C 29,C 24,C 23,H 67) -178.15 -0.000007 -0.10 -178.25 |
|
386. D(C 29,C 24,C 23,C 22) 1.52 0.000002 -0.06 1.46 |
|
387. D(C 25,C 24,C 23,H 67) 0.41 -0.000020 0.03 0.44 |
|
388. D(C 25,C 24,C 23,C 22) -179.93 -0.000010 0.08 -179.85 |
|
389. D(H 68,C 25,C 24,C 29) 179.90 0.000011 -0.11 179.79 |
|
390. D(H 68,C 25,C 24,C 23) 1.34 0.000024 -0.25 1.09 |
|
391. D(C 26,C 25,C 24,C 29) 0.18 0.000005 -0.13 0.05 |
|
392. D(C 26,C 25,C 24,C 23) -178.38 0.000018 -0.27 -178.64 |
|
393. D(H 69,C 26,C 25,H 68) 0.53 -0.000012 0.03 0.56 |
|
394. D(H 69,C 26,C 25,C 24) -179.76 -0.000006 0.05 -179.71 |
|
395. D(C 27,C 26,C 25,H 68) -178.82 -0.000011 -0.01 -178.84 |
|
396. D(C 27,C 26,C 25,C 24) 0.89 -0.000005 0.01 0.90 |
|
397. D(C 28,C 27,C 26,H 69) 179.86 -0.000000 0.09 179.95 |
|
398. D(C 28,C 27,C 26,C 25) -0.77 -0.000001 0.12 -0.65 |
|
399. D(C 0,C 27,C 26,H 69) -0.16 0.000020 0.12 -0.04 |
|
400. D(C 0,C 27,C 26,C 25) 179.21 0.000020 0.16 179.36 |
|
401. D(C 28,C 27,C 0,H 43) 169.41 0.000027 -0.13 169.27 |
|
402. D(C 28,C 27,C 0,C 1) -12.56 0.000017 -0.15 -12.71 |
|
403. D(C 26,C 27,C 0,H 43) -10.57 0.000007 -0.17 -10.74 |
|
404. D(C 26,C 27,C 0,C 1) 167.46 -0.000004 -0.18 167.28 |
|
405. D(C 33,C 28,C 27,C 26) 172.92 -0.000003 0.07 172.99 |
|
406. D(C 33,C 28,C 27,C 0) -7.06 -0.000023 0.04 -7.02 |
|
407. D(C 29,C 28,C 27,C 26) -0.43 0.000006 -0.13 -0.56 |
|
408. D(C 29,C 28,C 27,C 0) 179.59 -0.000015 -0.16 179.43 |
|
409. D(C 30,C 29,C 28,C 33) 8.99 0.000010 -0.12 8.86 |
|
410. D(C 30,C 29,C 28,C 27) -177.73 -0.000005 0.07 -177.66 |
|
411. D(C 24,C 29,C 28,C 33) -171.79 0.000010 -0.20 -171.99 |
|
412. D(C 24,C 29,C 28,C 27) 1.49 -0.000006 0.00 1.49 |
|
413. D(C 30,C 29,C 24,C 25) 177.87 0.000000 0.06 177.93 |
|
414. D(C 30,C 29,C 24,C 23) -3.52 -0.000013 0.19 -3.34 |
|
415. D(C 28,C 29,C 24,C 25) -1.35 0.000000 0.13 -1.23 |
|
416. D(C 28,C 29,C 24,C 23) 177.25 -0.000012 0.26 177.51 |
|
417. D(C 42,C 30,C 29,C 28) -178.75 0.000008 -0.18 -178.93 |
|
418. D(C 42,C 30,C 29,C 24) 2.03 0.000009 -0.11 1.93 |
|
419. D(C 31,C 30,C 29,C 28) 5.20 -0.000016 -0.01 5.19 |
|
420. D(C 31,C 30,C 29,C 24) -174.02 -0.000014 0.07 -173.95 |
|
421. D(C 34,C 31,C 30,C 42) -2.13 -0.000033 0.29 -1.84 |
|
422. D(C 34,C 31,C 30,C 29) 173.90 -0.000012 0.11 174.02 |
|
423. D(C 32,C 31,C 30,C 42) 178.99 -0.000019 0.30 179.29 |
|
424. D(C 32,C 31,C 30,C 29) -4.98 0.000002 0.12 -4.85 |
|
425. D(C 33,C 32,C 31,C 34) 171.71 0.000024 -0.09 171.63 |
|
426. D(C 33,C 32,C 31,C 30) -9.41 0.000010 -0.10 -9.51 |
|
427. D(C 5,C 32,C 31,C 34) -5.04 0.000053 -0.56 -5.60 |
|
428. D(C 5,C 32,C 31,C 30) 173.84 0.000039 -0.57 173.26 |
|
429. D(C 33,C 32,C 5,C 6) -175.78 -0.000028 0.03 -175.75 |
|
430. D(C 33,C 32,C 5,C 4) 6.93 0.000066 -0.25 6.68 |
|
431. D(C 31,C 32,C 5,C 6) 0.97 -0.000051 0.50 1.46 |
|
432. D(C 31,C 32,C 5,C 4) -176.32 0.000042 0.22 -176.10 |
|
433. D(H 70,C 33,C 32,C 5) 83.24 -0.000068 0.31 83.55 |
|
434. D(C 28,C 33,C 32,C 31) 22.16 -0.000039 -0.04 22.12 |
|
435. D(C 28,C 33,C 32,C 5) -161.07 -0.000063 0.43 -160.63 |
|
436. D(C 2,C 33,C 32,C 5) -32.56 -0.000034 0.21 -32.35 |
|
437. D(H 70,C 33,C 28,C 29) 94.42 0.000038 0.25 94.67 |
|
438. D(H 70,C 33,C 28,C 27) -79.00 0.000042 0.06 -78.94 |
|
439. D(C 32,C 33,C 28,C 29) -22.02 0.000035 0.14 -21.88 |
|
440. D(C 32,C 33,C 28,C 27) 164.55 0.000039 -0.05 164.50 |
|
441. D(C 2,C 33,C 28,C 29) -150.01 0.000002 0.33 -149.67 |
|
442. D(C 2,C 33,C 28,C 27) 36.57 0.000006 0.15 36.72 |
|
443. D(H 70,C 33,C 2,H 45) -172.21 0.000065 -0.22 -172.43 |
|
444. D(H 70,C 33,C 2,C 3) -54.98 -0.000022 -0.19 -55.17 |
|
445. D(H 70,C 33,C 2,C 1) 68.81 0.000037 -0.18 68.63 |
|
446. D(C 32,C 33,C 2,H 45) -56.59 0.000087 -0.13 -56.71 |
|
447. D(C 32,C 33,C 2,C 3) 60.65 -0.000000 -0.10 60.54 |
|
448. D(C 2,C 33,C 32,C 31) 150.66 -0.000010 -0.25 150.40 |
|
449. D(C 32,C 33,C 2,C 1) -175.57 0.000059 -0.09 -175.66 |
|
450. D(C 28,C 33,C 2,H 45) 73.17 0.000043 -0.29 72.88 |
|
451. D(C 28,C 33,C 2,C 3) -169.59 -0.000045 -0.27 -169.86 |
|
452. D(H 70,C 33,C 32,C 31) -93.54 -0.000044 -0.16 -93.70 |
|
453. D(C 28,C 33,C 2,C 1) -45.81 0.000015 -0.25 -46.06 |
|
454. D(C 36,C 34,C 31,C 32) -175.02 -0.000007 0.04 -174.98 |
|
455. D(C 36,C 34,C 31,C 30) 6.08 0.000007 0.06 6.14 |
|
456. D(C 35,C 34,C 31,C 32) 4.24 -0.000008 0.13 4.37 |
|
457. D(C 35,C 34,C 31,C 30) -174.65 0.000005 0.14 -174.51 |
|
458. D(C 10,C 35,C 34,C 31) -178.79 -0.000014 0.36 -178.43 |
|
459. D(C 6,C 35,C 34,C 36) 179.82 -0.000032 0.45 180.27 |
|
460. D(C 6,C 35,C 34,C 31) 0.55 -0.000031 0.37 0.92 |
|
461. D(C 34,C 35,C 10,C 11) 5.61 -0.000007 -0.22 5.39 |
|
462. D(C 34,C 35,C 10,C 9) -174.73 0.000022 -0.40 -175.13 |
|
463. D(C 6,C 35,C 10,C 11) -173.71 0.000010 -0.23 -173.94 |
|
464. D(C 6,C 35,C 10,C 9) 5.95 0.000039 -0.41 5.53 |
|
465. D(C 34,C 35,C 6,C 7) 177.27 0.000107 -0.80 176.47 |
|
466. D(C 34,C 35,C 6,C 5) -4.66 0.000031 -0.43 -5.09 |
|
467. D(C 10,C 35,C 6,C 7) -3.40 0.000091 -0.79 -4.20 |
|
468. D(C 10,C 35,C 34,C 36) 0.48 -0.000015 0.44 0.92 |
|
469. D(C 10,C 35,C 6,C 5) 174.67 0.000015 -0.42 174.24 |
|
470. D(C 41,C 36,C 34,C 35) 175.03 0.000029 -0.50 174.52 |
|
471. D(C 41,C 36,C 34,C 31) -5.71 0.000027 -0.42 -6.13 |
|
472. D(C 37,C 36,C 34,C 35) -5.67 0.000028 -0.39 -6.06 |
|
473. D(C 37,C 36,C 34,C 31) 173.59 0.000027 -0.31 173.29 |
|
474. D(C 38,C 37,C 36,C 34) 179.89 -0.000028 0.03 179.92 |
|
475. D(C 11,C 37,C 36,C 41) -175.80 -0.000029 0.23 -175.57 |
|
476. D(C 11,C 37,C 36,C 34) 4.90 -0.000028 0.11 5.01 |
|
477. D(C 38,C 37,C 11,C 12) 1.89 0.000021 -0.14 1.75 |
|
478. D(C 38,C 37,C 11,C 10) -173.75 0.000010 0.20 -173.55 |
|
479. D(C 36,C 37,C 11,C 12) 176.82 0.000029 -0.23 176.59 |
|
480. D(C 38,C 37,C 36,C 41) -0.81 -0.000028 0.14 -0.67 |
|
481. D(C 36,C 37,C 11,C 10) 1.18 0.000018 0.11 1.29 |
|
482. D(C 39,C 38,C 37,C 36) -5.36 0.000082 -0.71 -6.07 |
|
483. D(C 39,C 38,C 37,C 11) 169.57 0.000093 -0.80 168.77 |
|
484. D(C 14,C 38,C 37,C 36) 175.84 0.000075 -0.72 175.12 |
|
485. D(C 14,C 38,C 37,C 11) -9.23 0.000087 -0.81 -10.04 |
|
486. D(C 39,C 38,C 14,C 15) -4.72 0.000055 -0.57 -5.29 |
|
487. D(C 39,C 38,C 14,C 13) 171.32 0.000032 -0.73 170.58 |
|
488. D(C 37,C 38,C 14,C 15) 174.09 0.000061 -0.56 173.53 |
|
489. D(C 37,C 38,C 14,C 13) -9.87 0.000038 -0.73 -10.60 |
|
490. D(C 40,C 39,C 38,C 14) -172.32 -0.000068 0.71 -171.60 |
|
491. D(C 17,C 39,C 38,C 37) -170.68 -0.000051 0.49 -170.19 |
|
492. D(C 17,C 39,C 38,C 14) 8.14 -0.000046 0.49 8.64 |
|
493. D(C 40,C 39,C 17,C 18) -8.06 0.000022 -0.25 -8.31 |
|
494. D(C 40,C 39,C 17,C 16) 175.05 0.000034 -0.29 174.77 |
|
495. D(C 38,C 39,C 17,C 18) 171.47 -0.000001 -0.03 171.44 |
|
496. D(C 40,C 39,C 38,C 37) 8.86 -0.000074 0.71 9.56 |
|
497. D(C 38,C 39,C 17,C 16) -5.41 0.000012 -0.07 -5.48 |
|
498. D(C 41,C 40,C 20,C 21) -5.84 -0.000036 0.31 -5.52 |
|
499. D(C 41,C 40,C 20,C 19) 170.47 -0.000023 0.20 170.67 |
|
500. D(C 39,C 40,C 20,C 21) 176.55 -0.000060 0.55 177.10 |
|
501. D(C 39,C 40,C 20,C 19) -7.15 -0.000047 0.44 -6.71 |
|
502. D(C 41,C 40,C 39,C 38) -6.21 0.000007 -0.12 -6.33 |
|
503. D(C 41,C 40,C 39,C 17) 173.32 -0.000015 0.10 173.42 |
|
504. D(C 20,C 40,C 39,C 38) 171.40 0.000031 -0.36 171.05 |
|
505. D(C 20,C 40,C 39,C 17) -9.06 0.000009 -0.14 -9.20 |
|
506. D(C 42,C 41,C 40,C 39) -178.54 0.000044 -0.34 -178.87 |
|
507. D(C 42,C 41,C 40,C 20) 3.84 0.000020 -0.10 3.74 |
|
508. D(C 36,C 41,C 40,C 39) 0.05 0.000049 -0.45 -0.40 |
|
509. D(C 36,C 41,C 40,C 20) -177.58 0.000025 -0.21 -177.79 |
|
510. D(C 42,C 41,C 36,C 37) -177.94 -0.000033 0.32 -177.61 |
|
511. D(C 42,C 41,C 36,C 34) 1.36 -0.000034 0.44 1.80 |
|
512. D(C 40,C 41,C 36,C 37) 3.47 -0.000038 0.44 3.91 |
|
513. D(C 40,C 41,C 36,C 34) -177.23 -0.000039 0.55 -176.68 |
|
514. D(C 30,C 42,C 41,C 36) 2.58 0.000005 -0.09 2.48 |
|
515. D(C 22,C 42,C 41,C 40) 1.49 0.000014 -0.21 1.28 |
|
516. D(C 22,C 42,C 41,C 36) -177.11 0.000008 -0.10 -177.20 |
|
517. D(C 41,C 42,C 30,C 31) -2.19 0.000030 -0.27 -2.46 |
|
518. D(C 41,C 42,C 30,C 29) -178.25 0.000008 -0.09 -178.35 |
|
519. D(C 22,C 42,C 30,C 31) 177.50 0.000027 -0.27 177.23 |
|
520. D(C 22,C 42,C 30,C 29) 1.44 0.000005 -0.09 1.34 |
|
521. D(C 41,C 42,C 22,C 23) 176.25 -0.000019 0.22 176.47 |
|
522. D(C 41,C 42,C 22,C 21) -4.84 -0.000031 0.31 -4.53 |
|
523. D(C 30,C 42,C 22,C 23) -3.44 -0.000016 0.22 -3.22 |
|
524. D(C 30,C 42,C 41,C 40) -178.82 0.000011 -0.21 -179.03 |
|
525. D(C 30,C 42,C 22,C 21) 175.47 -0.000028 0.31 175.78 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 63 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.966616 -2.610789 4.479216 |
|
C 5.834518 -2.106591 3.253900 |
|
C 6.956481 -1.367280 2.587006 |
|
C 6.947057 -1.496570 1.068979 |
|
C 8.017422 -0.594453 0.458386 |
|
C 9.321497 -0.540363 1.220035 |
|
C 10.401889 0.123429 0.648079 |
|
C 10.267941 0.771919 -0.701180 |
|
C 11.255252 1.919137 -0.847002 |
|
C 12.673216 1.413249 -0.635129 |
|
C 12.809147 0.736213 0.701377 |
|
C 14.032685 0.655928 1.319497 |
|
C 15.258922 1.221519 0.651135 |
|
C 16.566099 0.643180 1.182979 |
|
C 16.581624 0.533696 2.675865 |
|
C 17.740038 0.693489 3.397232 |
|
C 17.746771 0.526313 4.783201 |
|
C 16.616709 0.108637 5.442514 |
|
C 16.576867 -0.036458 6.935746 |
|
C 15.713158 -1.226553 7.337528 |
|
C 14.360258 -1.157948 6.691136 |
|
C 13.244946 -1.616282 7.316889 |
|
C 11.985838 -1.670706 6.659964 |
|
C 10.840505 -2.104114 7.310611 |
|
C 9.619538 -2.209530 6.640686 |
|
C 8.439833 -2.646661 7.287755 |
|
C 7.268554 -2.765928 6.602161 |
|
C 7.205746 -2.474184 5.222978 |
|
C 8.345974 -2.049403 4.565061 |
|
C 9.560028 -1.893867 5.253171 |
|
C 10.711604 -1.411892 4.585633 |
|
C 10.625175 -0.969167 3.218895 |
|
C 9.439231 -1.098209 2.496695 |
|
C 8.304982 -1.896271 3.073592 |
|
C 11.755068 -0.373266 2.610473 |
|
C 11.647616 0.170433 1.308315 |
|
C 12.996298 -0.330992 3.293519 |
|
C 14.143707 0.132263 2.633700 |
|
C 15.391608 0.171815 3.335039 |
|
C 15.434301 -0.130475 4.711708 |
|
C 14.278376 -0.670795 5.353366 |
|
C 13.076114 -0.772213 4.647736 |
|
C 11.915383 -1.286843 5.287537 |
|
H 5.143352 -3.109424 4.971216 |
|
H 4.896278 -2.160897 2.720214 |
|
H 6.869688 -0.300516 2.846715 |
|
H 5.970115 -1.220316 0.665059 |
|
H 7.134363 -2.539047 0.799658 |
|
H 7.620613 0.425985 0.407412 |
|
H 8.212434 -0.918463 -0.566992 |
|
H 9.256003 1.152771 -0.842220 |
|
H 10.453410 0.026736 -1.483062 |
|
H 11.161493 2.373152 -1.835851 |
|
H 11.030617 2.683958 -0.099574 |
|
H 12.931648 0.706018 -1.431582 |
|
H 13.364495 2.254784 -0.699949 |
|
H 15.260524 2.309273 0.790064 |
|
H 15.212988 1.027962 -0.422327 |
|
H 16.710457 -0.361314 0.768068 |
|
H 17.402991 1.257636 0.842986 |
|
H 18.654603 0.967255 2.890083 |
|
H 18.655576 0.713503 5.337701 |
|
H 16.147272 0.878148 7.360682 |
|
H 17.587170 -0.145618 7.334915 |
|
H 16.202713 -2.148096 7.000909 |
|
H 15.613288 -1.281441 8.423246 |
|
H 13.301278 -1.975964 8.335395 |
|
H 10.892613 -2.370972 8.357136 |
|
H 8.489864 -2.888584 8.339905 |
|
H 6.369785 -3.096135 7.103971 |
|
H 8.408465 -2.923322 2.673635 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.275269 -4.933675 8.464492 |
|
1 C 6.0000 0 12.011 11.025641 -3.980880 6.148979 |
|
2 C 6.0000 0 12.011 13.145844 -2.583784 4.888732 |
|
3 C 6.0000 0 12.011 13.128036 -2.828107 2.020078 |
|
4 C 6.0000 0 12.011 15.150731 -1.123354 0.866224 |
|
5 C 6.0000 0 12.011 17.615076 -1.021137 2.305531 |
|
6 C 6.0000 0 12.011 19.656721 0.233247 1.224693 |
|
7 C 6.0000 0 12.011 19.403597 1.458716 -1.325038 |
|
8 C 6.0000 0 12.011 21.269343 3.626643 -1.600602 |
|
9 C 6.0000 0 12.011 23.948908 2.670654 -1.200219 |
|
10 C 6.0000 0 12.011 24.205780 1.391241 1.325410 |
|
11 C 6.0000 0 12.011 26.517932 1.239525 2.493488 |
|
12 C 6.0000 0 12.011 28.835183 2.308337 1.230467 |
|
13 C 6.0000 0 12.011 31.305390 1.215433 2.235506 |
|
14 C 6.0000 0 12.011 31.334728 1.008539 5.056651 |
|
15 C 6.0000 0 12.011 33.523813 1.310504 6.419839 |
|
16 C 6.0000 0 12.011 33.536537 0.994587 9.038940 |
|
17 C 6.0000 0 12.011 31.401030 0.205294 10.284861 |
|
18 C 6.0000 0 12.011 31.325738 -0.068895 13.106660 |
|
19 C 6.0000 0 12.011 29.693565 -2.317849 13.865919 |
|
20 C 6.0000 0 12.011 27.136955 -2.188204 12.644414 |
|
21 C 6.0000 0 12.011 25.029321 -3.054331 13.826916 |
|
22 C 6.0000 0 12.011 22.649952 -3.157177 12.585507 |
|
23 C 6.0000 0 12.011 20.485586 -3.976200 13.815053 |
|
24 C 6.0000 0 12.011 18.178293 -4.175406 12.549078 |
|
25 C 6.0000 0 12.011 15.948973 -5.001464 13.771861 |
|
26 C 6.0000 0 12.011 13.735576 -5.226847 12.476276 |
|
27 C 6.0000 0 12.011 13.616887 -4.675531 9.869997 |
|
28 C 6.0000 0 12.011 15.771605 -3.872811 8.626714 |
|
29 C 6.0000 0 12.011 18.065835 -3.578891 9.927054 |
|
30 C 6.0000 0 12.011 20.241999 -2.668089 8.665590 |
|
31 C 6.0000 0 12.011 20.078671 -1.831460 6.082831 |
|
32 C 6.0000 0 12.011 17.837562 -2.075315 4.718070 |
|
33 C 6.0000 0 12.011 15.694142 -3.583434 5.808248 |
|
34 C 6.0000 0 12.011 22.213859 -0.705370 4.933080 |
|
35 C 6.0000 0 12.011 22.010805 0.322071 2.472357 |
|
36 C 6.0000 0 12.011 24.559443 -0.625485 6.223850 |
|
37 C 6.0000 0 12.011 26.727733 0.249940 4.976972 |
|
38 C 6.0000 0 12.011 29.085924 0.324683 6.302310 |
|
39 C 6.0000 0 12.011 29.166602 -0.246563 8.903838 |
|
40 C 6.0000 0 12.011 26.982220 -1.267619 10.116396 |
|
41 C 6.0000 0 12.011 24.710275 -1.459270 8.782948 |
|
42 C 6.0000 0 12.011 22.516810 -2.431781 9.991997 |
|
43 H 1.0000 0 1.008 9.719526 -5.875959 9.394238 |
|
44 H 1.0000 0 1.008 9.252625 -4.083504 5.140460 |
|
45 H 1.0000 0 1.008 12.981829 -0.567892 5.379512 |
|
46 H 1.0000 0 1.008 11.281882 -2.306062 1.256779 |
|
47 H 1.0000 0 1.008 13.481993 -4.798104 1.511135 |
|
48 H 1.0000 0 1.008 14.400871 0.804994 0.769897 |
|
49 H 1.0000 0 1.008 15.519251 -1.735644 -1.071459 |
|
50 H 1.0000 0 1.008 17.491310 2.178422 -1.591566 |
|
51 H 1.0000 0 1.008 19.754083 0.050523 -2.802580 |
|
52 H 1.0000 0 1.008 21.092165 4.484607 -3.469256 |
|
53 H 1.0000 0 1.008 20.844845 5.071945 -0.188168 |
|
54 H 1.0000 0 1.008 24.437274 1.334182 -2.705298 |
|
55 H 1.0000 0 1.008 25.255235 4.260925 -1.322711 |
|
56 H 1.0000 0 1.008 28.838211 4.363894 1.493005 |
|
57 H 1.0000 0 1.008 28.748380 1.942567 -0.798082 |
|
58 H 1.0000 0 1.008 31.578187 -0.682784 1.451439 |
|
59 H 1.0000 0 1.008 32.886887 2.376587 1.593013 |
|
60 H 1.0000 0 1.008 35.252091 1.827847 5.461465 |
|
61 H 1.0000 0 1.008 35.253929 1.348326 10.086793 |
|
62 H 1.0000 0 1.008 30.513923 1.659460 13.909673 |
|
63 H 1.0000 0 1.008 33.234934 -0.275177 13.860981 |
|
64 H 1.0000 0 1.008 30.618691 -4.059313 13.229800 |
|
65 H 1.0000 0 1.008 29.504839 -2.421573 15.917628 |
|
66 H 1.0000 0 1.008 25.135772 -3.734030 15.751613 |
|
67 H 1.0000 0 1.008 20.584056 -4.480487 15.792698 |
|
68 H 1.0000 0 1.008 16.043518 -5.458632 15.760137 |
|
69 H 1.0000 0 1.008 12.037149 -5.850847 13.424560 |
|
70 H 1.0000 0 1.008 15.889696 -5.524278 5.052438 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:42:03.641 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.02204215501272 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5164191 -0.108516E+03 0.644E-02 1.50 0.0 T |
|
2 -108.5164197 -0.589527E-06 0.380E-02 1.50 1.0 T |
|
3 -108.5164184 0.133646E-05 0.459E-03 1.50 2.6 T |
|
4 -108.5164201 -0.165094E-05 0.106E-03 1.50 11.2 T |
|
5 -108.5164201 -0.178179E-07 0.575E-04 1.50 20.6 T |
|
6 -108.5164201 -0.973345E-08 0.245E-04 1.50 48.5 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6500404 -17.6885 |
|
... ... ... ... |
|
94 2.0000 -0.3841547 -10.4534 |
|
95 2.0000 -0.3826893 -10.4135 |
|
96 2.0000 -0.3816518 -10.3853 |
|
97 2.0000 -0.3741240 -10.1804 |
|
98 2.0000 -0.3672042 -9.9921 |
|
99 2.0000 -0.3630110 -9.8780 |
|
100 2.0000 -0.3345330 -9.1031 (HOMO) |
|
101 -0.2793045 -7.6003 (LUMO) |
|
102 -0.2451587 -6.6711 |
|
103 -0.2394950 -6.5170 |
|
104 -0.2281810 -6.2091 |
|
105 -0.2187927 -5.9537 |
|
... ... ... |
|
200 0.7622869 20.7429 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552285 Eh 1.5028 eV |
|
Fermi-level -0.3069188 Eh -8.3517 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.139 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.449%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.134%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.264%) |
|
integral evaluation ... 0 min, 0.021 sec ( 14.816%) |
|
iterations ... 0 min, 0.042 sec ( 29.848%) |
|
molecular gradient ... 0 min, 0.074 sec ( 52.907%) |
|
printout ... 0 min, 0.001 sec ( 0.566%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.584186224586 Eh :: |
|
:: gradient norm 0.002585654026 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.502845044484 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.516420079791 Eh :: |
|
:: -> isotropic ES 0.005537177660 Eh :: |
|
:: -> anisotropic ES 0.011891797810 Eh :: |
|
:: -> anisotropic XC 0.046735162498 Eh :: |
|
:: -> dispersion -0.113126201180 Eh :: |
|
:: repulsion energy 1.932495780874 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.584186224586 Eh | |
|
| GRADIENT NORM 0.002585654026 Eh/α | |
|
| HOMO-LUMO GAP 1.502845044484 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:03.809 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.168 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.167 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.140 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.139 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.584186224590 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.584186225 Eh |
|
Current gradient norm .... 0.002585654 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.901659152 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000637671 0.002700975 0.006666291 0.014130367 0.015411259 |
|
Length of the computed step .... 0.479612968 |
|
Warning: the length of the step is outside the trust region - taking restricted step instead |
|
The input lambda is .... -0.000638 |
|
iter: 1 x= -0.001466 g= 169.076796 f(x)= 0.140029 |
|
iter: 2 x= -0.002060 g= 76.105181 f(x)= 0.045251 |
|
iter: 3 x= -0.002255 g= 47.802453 f(x)= 0.009281 |
|
iter: 4 x= -0.002269 g= 41.664055 f(x)= 0.000614 |
|
iter: 5 x= -0.002269 g= 41.242046 f(x)= 0.000003 |
|
iter: 6 x= -0.002269 g= 41.239897 f(x)= 0.000000 |
|
iter: 7 x= -0.002269 g= 41.239897 f(x)= 0.000000 |
|
The output lambda is .... -0.002269 (7 iterations) |
|
The final length of the internal step .... 0.300000000 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0130930734 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0334224584 RMS(Int)= 0.2743849729 |
|
Iter 1: RMS(Cart)= 0.0007830441 RMS(Int)= 0.0003727298 |
|
Iter 2: RMS(Cart)= 0.0000420373 RMS(Int)= 0.0000239403 |
|
Iter 3: RMS(Cart)= 0.0000026937 RMS(Int)= 0.0000014879 |
|
Iter 4: RMS(Cart)= 0.0000001563 RMS(Int)= 0.0000000999 |
|
Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000064 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0004863404 0.0000050000 NO |
|
RMS gradient 0.0000754136 0.0001000000 YES |
|
MAX gradient 0.0004460231 0.0003000000 NO |
|
RMS step 0.0130930734 0.0020000000 NO |
|
MAX step 0.0831861224 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0008 Max(Angles) 0.67 |
|
Max(Dihed) 4.77 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000005 0.0000 1.3316 |
|
2. B(C 2,C 1) 1.5000 -0.000068 0.0002 1.5002 |
|
3. B(C 3,C 2) 1.5236 0.000042 -0.0001 1.5234 |
|
4. B(C 4,C 3) 1.5272 0.000074 -0.0000 1.5272 |
|
5. B(C 5,C 4) 1.5112 -0.000051 -0.0001 1.5111 |
|
6. B(C 6,C 5) 1.3910 0.000254 0.0000 1.3911 |
|
7. B(C 7,C 6) 1.5030 -0.000056 0.0000 1.5030 |
|
8. B(C 8,C 7) 1.5206 -0.000033 0.0001 1.5207 |
|
9. B(C 9,C 8) 1.5203 0.000067 0.0000 1.5204 |
|
10. B(C 10,C 9) 1.5044 0.000023 0.0001 1.5044 |
|
11. B(C 11,C 10) 1.3732 0.000117 -0.0006 1.3725 |
|
12. B(C 12,C 11) 1.5067 -0.000082 0.0004 1.5072 |
|
13. B(C 13,C 12) 1.5251 -0.000144 -0.0003 1.5248 |
|
14. B(C 14,C 13) 1.4970 -0.000039 -0.0003 1.4967 |
|
15. B(C 15,C 14) 1.3740 0.000068 -0.0007 1.3733 |
|
16. B(C 16,C 15) 1.3960 -0.000011 0.0008 1.3968 |
|
17. B(C 17,C 16) 1.3734 0.000150 -0.0003 1.3731 |
|
18. B(C 18,C 17) 1.5008 0.000007 -0.0000 1.5008 |
|
19. B(C 19,C 18) 1.5244 0.000035 0.0003 1.5246 |
|
20. B(C 20,C 19) 1.5010 0.000024 0.0002 1.5012 |
|
21. B(C 21,C 20) 1.3585 0.000013 0.0001 1.3586 |
|
22. B(C 22,C 21) 1.4212 0.000045 0.0001 1.4213 |
|
23. B(C 23,C 22) 1.3867 0.000032 -0.0000 1.3867 |
|
24. B(C 24,C 23) 1.3967 0.000028 0.0000 1.3967 |
|
25. B(C 25,C 24) 1.4147 0.000006 0.0000 1.4148 |
|
26. B(C 26,C 25) 1.3624 0.000017 0.0000 1.3624 |
|
27. B(C 27,C 26) 1.4111 0.000010 -0.0001 1.4110 |
|
28. B(C 27,C 0) 1.4516 -0.000023 0.0002 1.4518 |
|
29. B(C 28,C 27) 1.3833 0.000046 0.0000 1.3833 |
|
30. B(C 29,C 28) 1.4041 -0.000066 0.0001 1.4042 |
|
31. B(C 29,C 24) 1.4242 -0.000005 -0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4156 0.000017 0.0000 1.4157 |
|
33. B(C 31,C 30) 1.4393 -0.000114 0.0001 1.4393 |
|
34. B(C 32,C 31) 1.3945 -0.000039 0.0000 1.3946 |
|
35. B(C 32,C 5) 1.3982 -0.000234 -0.0001 1.3981 |
|
36. B(C 33,C 32) 1.5021 0.000021 -0.0000 1.5020 |
|
37. B(C 33,C 28) 1.4999 -0.000007 -0.0000 1.4999 |
|
38. B(C 33,C 2) 1.5281 0.000031 -0.0001 1.5280 |
|
39. B(C 34,C 31) 1.4149 0.000120 -0.0001 1.4148 |
|
40. B(C 35,C 34) 1.4152 0.000023 -0.0001 1.4151 |
|
41. B(C 35,C 10) 1.4275 -0.000008 0.0004 1.4279 |
|
42. B(C 35,C 6) 1.4107 -0.000346 -0.0001 1.4106 |
|
43. B(C 36,C 34) 1.4174 -0.000129 -0.0000 1.4174 |
|
44. B(C 37,C 36) 1.4023 -0.000059 -0.0003 1.4021 |
|
45. B(C 37,C 11) 1.4190 -0.000146 0.0007 1.4198 |
|
46. B(C 38,C 37) 1.4320 0.000015 -0.0004 1.4316 |
|
47. B(C 38,C 14) 1.4077 -0.000114 0.0006 1.4083 |
|
48. B(C 39,C 38) 1.4101 -0.000058 -0.0007 1.4095 |
|
49. B(C 39,C 17) 1.4104 -0.000062 0.0003 1.4107 |
|
50. B(C 40,C 39) 1.4282 0.000068 -0.0002 1.4280 |
|
51. B(C 40,C 20) 1.4261 0.000011 -0.0001 1.4260 |
|
52. B(C 41,C 40) 1.3977 0.000019 0.0002 1.3979 |
|
53. B(C 41,C 36) 1.4265 0.000005 -0.0001 1.4264 |
|
54. B(C 42,C 41) 1.4218 0.000020 -0.0002 1.4216 |
|
55. B(C 42,C 30) 1.3991 0.000025 0.0001 1.3991 |
|
56. B(C 42,C 22) 1.4268 -0.000036 0.0001 1.4269 |
|
57. B(H 43,C 0) 1.0810 0.000002 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0808 0.000007 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 0.000011 -0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0926 0.000013 -0.0001 1.0926 |
|
61. B(H 47,C 3) 1.0929 -0.000010 0.0001 1.0929 |
|
62. B(H 48,C 4) 1.0961 -0.000025 0.0001 1.0961 |
|
63. B(H 49,C 4) 1.0929 0.000021 -0.0001 1.0928 |
|
64. B(H 50,C 7) 1.0904 0.000019 0.0002 1.0906 |
|
65. B(H 51,C 7) 1.0959 -0.000001 0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 0.000004 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000016 -0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 0.000010 -0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0910 -0.000022 -0.0002 1.0908 |
|
70. B(H 56,C 12) 1.0966 0.000025 -0.0000 1.0966 |
|
71. B(H 57,C 12) 1.0917 0.000049 -0.0004 1.0913 |
|
72. B(H 58,C 13) 1.0964 0.000031 -0.0000 1.0963 |
|
73. B(H 59,C 13) 1.0925 0.000031 -0.0002 1.0922 |
|
74. B(H 60,C 15) 1.0810 0.000005 -0.0000 1.0810 |
|
75. B(H 61,C 16) 1.0809 -0.000000 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0962 -0.000013 0.0000 1.0962 |
|
77. B(H 63,C 18) 1.0918 0.000001 -0.0000 1.0917 |
|
78. B(H 64,C 19) 1.0965 0.000003 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 0.000001 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 -0.000005 0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0808 0.000002 -0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0810 -0.000002 0.0000 1.0811 |
|
84. B(H 70,C 33) 1.1070 -0.000033 -0.0000 1.1070 |
|
85. A(C 1,C 0,C 27) 121.37 -0.000020 -0.02 121.34 |
|
86. A(C 27,C 0,H 43) 117.41 0.000024 0.01 117.42 |
|
87. A(C 1,C 0,H 43) 121.19 -0.000005 0.02 121.21 |
|
88. A(C 0,C 1,C 2) 121.43 0.000043 -0.05 121.39 |
|
89. A(C 0,C 1,H 44) 121.43 -0.000007 0.02 121.46 |
|
90. A(C 2,C 1,H 44) 117.04 -0.000037 0.03 117.06 |
|
91. A(C 33,C 2,H 45) 109.25 0.000051 -0.09 109.17 |
|
92. A(C 3,C 2,C 33) 107.06 -0.000024 0.07 107.13 |
|
93. A(C 1,C 2,H 45) 108.28 0.000016 0.01 108.29 |
|
94. A(C 1,C 2,C 33) 110.36 -0.000029 -0.05 110.31 |
|
95. A(C 1,C 2,C 3) 113.36 0.000068 -0.01 113.35 |
|
96. A(C 3,C 2,H 45) 108.46 -0.000082 0.05 108.51 |
|
97. A(C 2,C 3,C 4) 110.11 0.000021 0.00 110.12 |
|
98. A(C 4,C 3,H 46) 109.24 -0.000003 0.03 109.27 |
|
99. A(C 2,C 3,H 47) 108.99 -0.000006 -0.03 108.96 |
|
100. A(C 4,C 3,H 47) 110.17 0.000001 -0.02 110.15 |
|
101. A(C 2,C 3,H 46) 110.63 -0.000023 0.01 110.64 |
|
102. A(H 46,C 3,H 47) 107.66 0.000010 0.01 107.66 |
|
103. A(C 3,C 4,H 48) 108.35 0.000004 -0.01 108.34 |
|
104. A(C 3,C 4,H 49) 108.97 0.000086 0.06 109.03 |
|
105. A(C 5,C 4,H 48) 107.61 0.000109 0.02 107.63 |
|
106. A(C 3,C 4,C 5) 115.12 -0.000152 -0.03 115.08 |
|
107. A(H 48,C 4,H 49) 107.28 0.000021 -0.03 107.24 |
|
108. A(C 5,C 4,H 49) 109.24 -0.000057 -0.00 109.24 |
|
109. A(C 4,C 5,C 6) 118.69 -0.000151 -0.00 118.69 |
|
110. A(C 4,C 5,C 32) 121.24 0.000212 -0.01 121.23 |
|
111. A(C 6,C 5,C 32) 120.03 -0.000062 0.03 120.06 |
|
112. A(C 7,C 6,C 35) 118.98 0.000138 0.10 119.08 |
|
113. A(C 5,C 6,C 35) 120.62 0.000059 -0.02 120.60 |
|
114. A(C 5,C 6,C 7) 120.38 -0.000197 -0.08 120.31 |
|
115. A(C 6,C 7,H 51) 109.39 0.000054 0.07 109.46 |
|
116. A(C 8,C 7,H 50) 109.07 0.000019 -0.02 109.05 |
|
117. A(C 6,C 7,H 50) 110.46 -0.000004 -0.10 110.36 |
|
118. A(C 6,C 7,C 8) 110.72 -0.000106 0.08 110.80 |
|
119. A(H 50,C 7,H 51) 107.59 0.000018 -0.05 107.54 |
|
120. A(C 8,C 7,H 51) 109.55 0.000023 0.02 109.57 |
|
121. A(C 7,C 8,C 9) 109.95 0.000073 0.02 109.97 |
|
122. A(C 9,C 8,H 52) 110.16 0.000024 -0.01 110.15 |
|
123. A(C 7,C 8,H 52) 110.17 -0.000055 -0.02 110.14 |
|
124. A(C 9,C 8,H 53) 109.23 -0.000066 -0.01 109.22 |
|
125. A(H 52,C 8,H 53) 108.10 0.000030 0.01 108.11 |
|
126. A(C 7,C 8,H 53) 109.21 -0.000008 0.01 109.22 |
|
127. A(C 8,C 9,H 55) 109.03 0.000008 0.02 109.05 |
|
128. A(C 10,C 9,H 55) 110.04 0.000067 0.06 110.10 |
|
129. A(C 8,C 9,C 10) 110.97 -0.000093 -0.08 110.88 |
|
130. A(C 10,C 9,H 54) 109.50 0.000013 -0.03 109.47 |
|
131. A(C 8,C 9,H 54) 109.47 0.000002 -0.03 109.44 |
|
132. A(H 54,C 9,H 55) 107.77 0.000006 0.08 107.84 |
|
133. A(C 11,C 10,C 35) 120.70 -0.000071 -0.01 120.68 |
|
134. A(C 9,C 10,C 35) 118.86 0.000029 -0.14 118.71 |
|
135. A(C 9,C 10,C 11) 120.45 0.000042 0.15 120.60 |
|
136. A(C 10,C 11,C 37) 120.54 0.000020 -0.01 120.53 |
|
137. A(C 12,C 11,C 37) 119.06 0.000109 -0.44 118.62 |
|
138. A(C 10,C 11,C 12) 120.23 -0.000131 0.44 120.67 |
|
139. A(H 56,C 12,H 57) 107.49 -0.000049 0.21 107.70 |
|
140. A(C 13,C 12,H 57) 108.16 -0.000032 0.08 108.25 |
|
141. A(C 11,C 12,C 13) 113.61 0.000029 -0.67 112.94 |
|
142. A(C 11,C 12,H 57) 109.59 -0.000051 0.40 110.00 |
|
143. A(C 13,C 12,H 56) 109.31 0.000047 -0.01 109.30 |
|
144. A(C 11,C 12,H 56) 108.50 0.000052 0.04 108.54 |
|
145. A(C 12,C 13,C 14) 112.61 0.000000 -0.63 111.97 |
|
146. A(H 58,C 13,H 59) 107.26 -0.000082 0.22 107.48 |
|
147. A(C 12,C 13,H 59) 109.56 -0.000107 0.27 109.82 |
|
148. A(C 14,C 13,H 59) 110.09 0.000055 0.36 110.45 |
|
149. A(C 14,C 13,H 58) 108.00 -0.000013 0.03 108.03 |
|
150. A(C 12,C 13,H 58) 109.17 0.000146 -0.20 108.96 |
|
151. A(C 13,C 14,C 15) 121.59 -0.000098 0.60 122.19 |
|
152. A(C 15,C 14,C 38) 119.79 0.000002 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 118.49 0.000094 -0.61 117.88 |
|
154. A(C 14,C 15,C 16) 120.76 0.000000 -0.08 120.68 |
|
155. A(C 16,C 15,H 60) 119.47 0.000026 0.00 119.48 |
|
156. A(C 14,C 15,H 60) 119.76 -0.000027 0.07 119.84 |
|
157. A(C 15,C 16,H 61) 119.51 0.000047 -0.04 119.47 |
|
158. A(C 17,C 16,H 61) 119.88 -0.000007 -0.01 119.87 |
|
159. A(C 15,C 16,C 17) 120.60 -0.000040 0.04 120.64 |
|
160. A(C 18,C 17,C 39) 118.48 0.000054 -0.15 118.33 |
|
161. A(C 16,C 17,C 39) 119.51 -0.000028 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 121.93 -0.000026 0.14 122.08 |
|
163. A(C 19,C 18,H 62) 109.10 0.000002 -0.04 109.06 |
|
164. A(C 19,C 18,H 63) 110.48 0.000015 0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.72 0.000001 0.00 107.72 |
|
166. A(C 17,C 18,H 63) 110.42 -0.000015 0.05 110.47 |
|
167. A(C 17,C 18,H 62) 108.39 0.000034 -0.03 108.36 |
|
168. A(C 17,C 18,C 19) 110.66 -0.000036 0.01 110.67 |
|
169. A(C 20,C 19,H 65) 110.37 -0.000026 -0.00 110.37 |
|
170. A(C 20,C 19,H 64) 107.98 0.000018 -0.02 107.96 |
|
171. A(C 18,C 19,C 20) 111.19 0.000014 0.07 111.26 |
|
172. A(C 18,C 19,H 64) 108.80 -0.000047 0.01 108.81 |
|
173. A(H 64,C 19,H 65) 107.69 0.000015 -0.02 107.68 |
|
174. A(C 18,C 19,H 65) 110.68 0.000025 -0.05 110.64 |
|
175. A(C 19,C 20,C 21) 121.75 0.000024 0.01 121.76 |
|
176. A(C 21,C 20,C 40) 120.01 0.000008 -0.02 120.00 |
|
177. A(C 19,C 20,C 40) 118.12 -0.000031 -0.00 118.12 |
|
178. A(C 20,C 21,C 22) 121.83 -0.000003 0.02 121.84 |
|
179. A(C 22,C 21,H 66) 117.95 -0.000022 -0.00 117.95 |
|
180. A(C 20,C 21,H 66) 120.21 0.000026 -0.01 120.20 |
|
181. A(C 21,C 22,C 23) 121.79 -0.000000 0.02 121.81 |
|
182. A(C 23,C 22,C 42) 119.64 0.000020 -0.03 119.62 |
|
183. A(C 21,C 22,C 42) 118.56 -0.000019 0.01 118.57 |
|
184. A(C 22,C 23,C 24) 121.37 -0.000017 0.02 121.39 |
|
185. A(C 24,C 23,H 67) 119.19 0.000032 -0.02 119.17 |
|
186. A(C 22,C 23,H 67) 119.44 -0.000015 0.01 119.44 |
|
187. A(C 23,C 24,C 29) 119.15 0.000000 0.01 119.16 |
|
188. A(C 23,C 24,C 25) 122.20 0.000016 0.00 122.21 |
|
189. A(C 25,C 24,C 29) 118.64 -0.000016 -0.01 118.62 |
|
190. A(C 24,C 25,C 26) 120.92 0.000009 -0.01 120.91 |
|
191. A(C 26,C 25,H 68) 120.67 0.000044 -0.01 120.66 |
|
192. A(C 24,C 25,H 68) 118.41 -0.000052 0.02 118.44 |
|
193. A(C 25,C 26,C 27) 120.80 -0.000011 0.02 120.82 |
|
194. A(C 27,C 26,H 69) 118.68 -0.000016 -0.00 118.67 |
|
195. A(C 25,C 26,H 69) 120.52 0.000027 -0.02 120.51 |
|
196. A(C 26,C 27,C 28) 119.45 -0.000010 0.00 119.45 |
|
197. A(C 0,C 27,C 28) 119.26 0.000027 -0.02 119.25 |
|
198. A(C 0,C 27,C 26) 121.29 -0.000018 0.01 121.30 |
|
199. A(C 29,C 28,C 33) 119.98 0.000066 0.04 120.01 |
|
200. A(C 27,C 28,C 33) 118.80 -0.000063 -0.00 118.80 |
|
201. A(C 27,C 28,C 29) 120.91 -0.000001 -0.02 120.88 |
|
202. A(C 28,C 29,C 30) 120.66 -0.000032 -0.02 120.64 |
|
203. A(C 24,C 29,C 30) 120.06 0.000002 -0.01 120.05 |
|
204. A(C 24,C 29,C 28) 119.28 0.000029 0.03 119.31 |
|
205. A(C 31,C 30,C 42) 120.04 0.000008 -0.00 120.04 |
|
206. A(C 29,C 30,C 42) 119.59 0.000001 0.00 119.59 |
|
207. A(C 29,C 30,C 31) 120.24 -0.000010 -0.01 120.24 |
|
208. A(C 32,C 31,C 34) 119.70 -0.000052 -0.03 119.66 |
|
209. A(C 30,C 31,C 34) 119.34 0.000004 0.02 119.35 |
|
210. A(C 30,C 31,C 32) 120.96 0.000048 0.02 120.98 |
|
211. A(C 31,C 32,C 33) 119.50 -0.000000 -0.01 119.49 |
|
212. A(C 5,C 32,C 33) 119.94 -0.000067 0.07 120.01 |
|
213. A(C 5,C 32,C 31) 120.50 0.000069 -0.03 120.48 |
|
214. A(C 28,C 33,C 32) 114.55 -0.000062 -0.01 114.54 |
|
215. A(C 2,C 33,C 32) 111.11 -0.000009 -0.02 111.09 |
|
216. A(C 2,C 33,C 28) 112.09 0.000033 -0.08 112.01 |
|
217. A(C 32,C 33,H 70) 106.47 0.000035 0.03 106.50 |
|
218. A(C 28,C 33,H 70) 105.19 0.000029 0.04 105.23 |
|
219. A(C 2,C 33,H 70) 106.78 -0.000020 0.06 106.83 |
|
220. A(C 35,C 34,C 36) 119.90 0.000015 -0.01 119.89 |
|
221. A(C 31,C 34,C 36) 120.31 0.000003 -0.04 120.27 |
|
222. A(C 31,C 34,C 35) 119.79 -0.000018 0.05 119.84 |
|
223. A(C 10,C 35,C 34) 118.80 -0.000003 0.04 118.83 |
|
224. A(C 6,C 35,C 34) 119.01 0.000008 -0.05 118.96 |
|
225. A(C 6,C 35,C 10) 122.19 -0.000005 0.02 122.21 |
|
226. A(C 37,C 36,C 41) 120.20 -0.000010 0.01 120.21 |
|
227. A(C 34,C 36,C 41) 119.82 -0.000006 0.02 119.84 |
|
228. A(C 34,C 36,C 37) 119.98 0.000016 -0.03 119.94 |
|
229. A(C 36,C 37,C 38) 119.45 0.000032 -0.05 119.40 |
|
230. A(C 11,C 37,C 38) 120.77 -0.000056 -0.00 120.77 |
|
231. A(C 11,C 37,C 36) 119.58 0.000024 0.04 119.63 |
|
232. A(C 37,C 38,C 39) 119.91 0.000005 0.02 119.93 |
|
233. A(C 14,C 38,C 39) 119.12 0.000029 0.04 119.16 |
|
234. A(C 14,C 38,C 37) 120.96 -0.000033 -0.06 120.90 |
|
235. A(C 38,C 39,C 40) 119.68 -0.000014 -0.02 119.66 |
|
236. A(C 17,C 39,C 40) 120.65 -0.000027 0.09 120.74 |
|
237. A(C 17,C 39,C 38) 119.66 0.000040 -0.07 119.59 |
|
238. A(C 39,C 40,C 41) 119.79 -0.000006 -0.03 119.76 |
|
239. A(C 20,C 40,C 41) 119.88 -0.000006 0.02 119.90 |
|
240. A(C 20,C 40,C 39) 120.28 0.000013 -0.00 120.28 |
|
241. A(C 40,C 41,C 42) 120.09 -0.000017 0.02 120.10 |
|
242. A(C 36,C 41,C 42) 119.57 0.000020 -0.01 119.56 |
|
243. A(C 36,C 41,C 40) 120.33 -0.000003 -0.01 120.31 |
|
244. A(C 30,C 42,C 41) 120.60 -0.000029 -0.01 120.59 |
|
245. A(C 22,C 42,C 41) 119.33 0.000035 -0.01 119.32 |
|
246. A(C 22,C 42,C 30) 120.07 -0.000007 0.02 120.09 |
|
247. D(C 2,C 1,C 0,C 27) -0.34 0.000030 -0.06 -0.40 |
|
248. D(H 44,C 1,C 0,C 27) -176.66 0.000046 -0.15 -176.81 |
|
249. D(H 44,C 1,C 0,H 43) 1.29 0.000020 -0.09 1.20 |
|
250. D(C 2,C 1,C 0,H 43) 177.60 0.000003 0.00 177.60 |
|
251. D(C 3,C 2,C 1,H 44) -33.50 -0.000058 0.41 -33.09 |
|
252. D(C 33,C 2,C 1,C 0) 29.96 -0.000038 0.27 30.22 |
|
253. D(C 33,C 2,C 1,H 44) -153.57 -0.000053 0.35 -153.22 |
|
254. D(H 45,C 2,C 1,H 44) 86.89 -0.000108 0.48 87.37 |
|
255. D(H 45,C 2,C 1,C 0) -89.58 -0.000093 0.39 -89.19 |
|
256. D(C 3,C 2,C 1,C 0) 150.03 -0.000044 0.32 150.35 |
|
257. D(H 46,C 3,C 2,C 33) 174.72 -0.000012 -0.01 174.71 |
|
258. D(C 4,C 3,C 2,C 33) -64.42 -0.000017 0.03 -64.39 |
|
259. D(C 4,C 3,C 2,C 1) 173.65 -0.000007 0.05 173.69 |
|
260. D(H 47,C 3,C 2,C 33) 56.54 -0.000007 -0.01 56.53 |
|
261. D(H 46,C 3,C 2,C 1) 52.79 -0.000002 -0.00 52.79 |
|
262. D(H 47,C 3,C 2,H 45) 174.32 -0.000003 -0.04 174.28 |
|
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000014 0.00 53.36 |
|
264. D(H 47,C 3,C 2,C 1) -65.40 0.000004 0.00 -65.39 |
|
265. D(H 46,C 3,C 2,H 45) -67.50 -0.000008 -0.05 -67.54 |
|
266. D(H 48,C 4,C 3,C 2) -81.05 -0.000039 0.02 -81.02 |
|
267. D(C 5,C 4,C 3,C 2) 39.45 0.000003 0.01 39.46 |
|
268. D(H 48,C 4,C 3,H 47) 158.70 -0.000047 0.07 158.77 |
|
269. D(H 49,C 4,C 3,C 2) 162.54 -0.000113 0.03 162.57 |
|
270. D(H 49,C 4,C 3,H 46) -75.77 -0.000130 0.06 -75.71 |
|
271. D(H 49,C 4,C 3,H 47) 42.29 -0.000120 0.08 42.37 |
|
272. D(C 5,C 4,C 3,H 46) 161.14 -0.000015 0.04 161.18 |
|
273. D(C 5,C 4,C 3,H 47) -80.80 -0.000004 0.05 -80.74 |
|
274. D(H 48,C 4,C 3,H 46) 40.64 -0.000057 0.05 40.69 |
|
275. D(C 6,C 5,C 4,H 48) -66.94 0.000003 -0.11 -67.05 |
|
276. D(C 6,C 5,C 4,H 49) 49.21 0.000057 -0.14 49.07 |
|
277. D(C 6,C 5,C 4,C 3) 172.15 0.000017 -0.08 172.07 |
|
278. D(C 32,C 5,C 4,H 48) 110.66 -0.000031 -0.02 110.64 |
|
279. D(C 32,C 5,C 4,H 49) -133.19 0.000023 -0.05 -133.24 |
|
280. D(C 32,C 5,C 4,C 3) -10.24 -0.000017 0.00 -10.24 |
|
281. D(C 35,C 6,C 5,C 4) -178.42 -0.000076 0.26 -178.16 |
|
282. D(C 35,C 6,C 5,C 32) 3.95 -0.000049 0.17 4.12 |
|
283. D(C 7,C 6,C 5,C 4) 0.00 -0.000093 0.54 0.54 |
|
284. D(C 7,C 6,C 5,C 32) -177.63 -0.000066 0.45 -177.18 |
|
285. D(H 51,C 7,C 6,C 35) 93.21 -0.000022 1.15 94.36 |
|
286. D(H 50,C 7,C 6,C 5) 33.02 0.000049 0.79 33.81 |
|
287. D(C 8,C 7,C 6,C 35) -27.61 -0.000018 1.03 -26.59 |
|
288. D(C 8,C 7,C 6,C 5) 153.94 -0.000000 0.75 154.69 |
|
289. D(H 51,C 7,C 6,C 5) -85.23 -0.000004 0.87 -84.36 |
|
290. D(H 50,C 7,C 6,C 35) -148.53 0.000031 1.07 -147.47 |
|
291. D(H 53,C 8,C 7,H 51) 176.93 0.000012 -0.66 176.27 |
|
292. D(H 53,C 8,C 7,H 50) 59.41 -0.000033 -0.60 58.81 |
|
293. D(H 52,C 8,C 7,H 51) 58.35 0.000013 -0.66 57.69 |
|
294. D(H 52,C 8,C 7,C 6) 179.08 0.000028 -0.51 178.57 |
|
295. D(H 52,C 8,C 7,H 50) -59.18 -0.000033 -0.60 -59.78 |
|
296. D(C 9,C 8,C 7,H 51) -63.24 -0.000028 -0.65 -63.89 |
|
297. D(H 53,C 8,C 7,C 6) -62.33 0.000028 -0.51 -62.84 |
|
298. D(C 9,C 8,C 7,H 50) 179.24 -0.000074 -0.59 178.65 |
|
299. D(C 9,C 8,C 7,C 6) 57.49 -0.000013 -0.50 56.99 |
|
300. D(H 55,C 9,C 8,H 53) -57.75 0.000028 -0.47 -58.22 |
|
301. D(H 55,C 9,C 8,C 7) -177.57 0.000034 -0.49 -178.06 |
|
302. D(H 55,C 9,C 8,H 52) 60.84 0.000040 -0.47 60.37 |
|
303. D(H 54,C 9,C 8,H 52) -56.82 0.000027 -0.56 -57.38 |
|
304. D(H 54,C 9,C 8,H 53) -175.41 0.000015 -0.56 -175.97 |
|
305. D(C 10,C 9,C 8,H 53) 63.61 0.000058 -0.44 63.16 |
|
306. D(H 54,C 9,C 8,C 7) 64.77 0.000021 -0.57 64.20 |
|
307. D(C 10,C 9,C 8,H 52) -177.80 0.000070 -0.44 -178.25 |
|
308. D(C 10,C 9,C 8,C 7) -56.21 0.000064 -0.46 -56.67 |
|
309. D(C 11,C 10,C 9,C 8) -155.39 -0.000091 0.77 -154.62 |
|
310. D(C 11,C 10,C 9,H 54) 83.65 -0.000041 0.89 84.54 |
|
311. D(C 35,C 10,C 9,H 55) 145.88 -0.000106 0.89 146.77 |
|
312. D(C 35,C 10,C 9,C 8) 25.13 -0.000100 0.88 26.00 |
|
313. D(C 11,C 10,C 9,H 55) -34.63 -0.000097 0.78 -33.85 |
|
314. D(C 35,C 10,C 9,H 54) -95.84 -0.000051 0.99 -94.84 |
|
315. D(C 37,C 11,C 10,C 35) -6.52 -0.000026 0.09 -6.43 |
|
316. D(C 37,C 11,C 10,C 9) 174.00 -0.000036 0.20 174.20 |
|
317. D(C 12,C 11,C 10,C 35) 178.22 -0.000016 0.38 178.61 |
|
318. D(C 12,C 11,C 10,C 9) -1.25 -0.000026 0.49 -0.76 |
|
319. D(H 57,C 12,C 11,C 37) 146.36 -0.000223 2.55 148.91 |
|
320. D(H 57,C 12,C 11,C 10) -38.32 -0.000238 2.28 -36.04 |
|
321. D(H 56,C 12,C 11,C 37) -96.54 -0.000281 3.04 -93.51 |
|
322. D(H 56,C 12,C 11,C 10) 78.78 -0.000296 2.77 81.55 |
|
323. D(C 13,C 12,C 11,C 37) 25.25 -0.000164 2.60 27.85 |
|
324. D(C 13,C 12,C 11,C 10) -159.43 -0.000179 2.33 -157.10 |
|
325. D(H 59,C 13,C 12,H 56) -44.86 0.000370 -4.46 -49.33 |
|
326. D(H 58,C 13,C 12,H 57) -45.30 0.000395 -4.48 -49.77 |
|
327. D(H 58,C 13,C 12,H 56) -162.04 0.000446 -4.77 -166.81 |
|
328. D(H 58,C 13,C 12,C 11) 76.61 0.000325 -4.34 72.27 |
|
329. D(H 59,C 13,C 12,C 11) -166.21 0.000249 -4.04 -170.25 |
|
330. D(C 14,C 13,C 12,H 57) -165.24 0.000312 -3.96 -169.19 |
|
331. D(C 14,C 13,C 12,H 56) 78.01 0.000363 -4.24 73.77 |
|
332. D(H 59,C 13,C 12,H 57) 71.88 0.000318 -4.17 67.71 |
|
333. D(C 14,C 13,C 12,C 11) -43.33 0.000242 -3.82 -47.15 |
|
334. D(C 38,C 14,C 13,H 58) -83.51 -0.000297 3.43 -80.08 |
|
335. D(C 38,C 14,C 13,H 59) 159.68 -0.000221 2.96 162.63 |
|
336. D(C 15,C 14,C 13,H 58) 92.29 -0.000341 3.43 95.72 |
|
337. D(C 15,C 14,C 13,H 59) -24.52 -0.000265 2.95 -21.57 |
|
338. D(C 38,C 14,C 13,C 12) 37.10 -0.000124 2.79 39.89 |
|
339. D(C 15,C 14,C 13,C 12) -147.10 -0.000167 2.79 -144.31 |
|
340. D(H 60,C 15,C 14,C 38) 179.74 -0.000001 0.09 179.83 |
|
341. D(H 60,C 15,C 14,C 13) 3.99 0.000039 0.12 4.11 |
|
342. D(C 16,C 15,C 14,C 38) -1.25 -0.000016 0.22 -1.02 |
|
343. D(C 16,C 15,C 14,C 13) -177.00 0.000025 0.26 -176.74 |
|
344. D(H 61,C 16,C 15,C 14) -176.42 -0.000005 0.06 -176.37 |
|
345. D(C 17,C 16,C 15,H 60) -176.46 -0.000023 0.31 -176.15 |
|
346. D(C 17,C 16,C 15,C 14) 4.52 -0.000008 0.18 4.70 |
|
347. D(H 61,C 16,C 15,H 60) 2.59 -0.000020 0.19 2.78 |
|
348. D(C 39,C 17,C 16,H 61) 179.86 0.000005 -0.13 179.73 |
|
349. D(C 39,C 17,C 16,C 15) -1.09 0.000009 -0.25 -1.34 |
|
350. D(C 18,C 17,C 16,H 61) 3.05 0.000005 -0.11 2.94 |
|
351. D(C 18,C 17,C 16,C 15) -177.90 0.000009 -0.24 -178.14 |
|
352. D(H 63,C 18,C 17,C 39) 161.66 -0.000031 0.30 161.96 |
|
353. D(H 62,C 18,C 17,C 39) -80.57 -0.000019 0.32 -80.25 |
|
354. D(H 62,C 18,C 17,C 16) 96.27 -0.000021 0.31 96.58 |
|
355. D(H 63,C 18,C 17,C 16) -21.50 -0.000034 0.29 -21.21 |
|
356. D(C 19,C 18,C 17,C 39) 39.02 -0.000016 0.26 39.28 |
|
357. D(C 19,C 18,C 17,C 16) -144.14 -0.000019 0.25 -143.89 |
|
358. D(H 65,C 19,C 18,H 63) 62.29 0.000027 -0.06 62.23 |
|
359. D(H 65,C 19,C 18,C 17) -175.11 -0.000006 0.01 -175.10 |
|
360. D(H 64,C 19,C 18,H 63) -55.86 0.000023 -0.02 -55.88 |
|
361. D(H 64,C 19,C 18,H 62) -174.09 0.000011 -0.00 -174.10 |
|
362. D(H 64,C 19,C 18,C 17) 66.74 -0.000011 0.05 66.80 |
|
363. D(C 20,C 19,C 18,H 63) -174.65 0.000022 -0.05 -174.70 |
|
364. D(H 65,C 19,C 18,H 62) -55.95 0.000015 -0.04 -55.99 |
|
365. D(C 20,C 19,C 18,H 62) 67.11 0.000010 -0.03 67.08 |
|
366. D(C 20,C 19,C 18,C 17) -52.05 -0.000011 0.03 -52.03 |
|
367. D(C 40,C 20,C 19,H 65) 160.80 0.000066 -0.42 160.38 |
|
368. D(C 40,C 20,C 19,H 64) -81.73 0.000080 -0.45 -82.17 |
|
369. D(C 40,C 20,C 19,C 18) 37.56 0.000042 -0.40 37.16 |
|
370. D(C 21,C 20,C 19,H 65) -23.08 0.000078 -0.56 -23.63 |
|
371. D(C 21,C 20,C 19,H 64) 94.40 0.000092 -0.59 93.81 |
|
372. D(C 21,C 20,C 19,C 18) -146.32 0.000054 -0.54 -146.86 |
|
373. D(C 22,C 21,C 20,C 19) -173.86 -0.000007 -0.05 -173.91 |
|
374. D(H 66,C 21,C 20,C 40) -179.30 0.000010 -0.16 -179.46 |
|
375. D(H 66,C 21,C 20,C 19) 4.65 -0.000001 -0.02 4.63 |
|
376. D(C 22,C 21,C 20,C 40) 2.19 0.000004 -0.19 2.00 |
|
377. D(C 42,C 22,C 21,H 66) -175.72 0.000007 -0.12 -175.83 |
|
378. D(C 42,C 22,C 21,C 20) 2.83 0.000014 -0.09 2.73 |
|
379. D(C 23,C 22,C 21,H 66) 3.26 0.000006 -0.05 3.21 |
|
380. D(C 23,C 22,C 21,C 20) -178.20 0.000012 -0.02 -178.22 |
|
381. D(H 67,C 23,C 22,C 42) -178.50 0.000012 -0.08 -178.58 |
|
382. D(H 67,C 23,C 22,C 21) 2.54 0.000014 -0.15 2.39 |
|
383. D(C 24,C 23,C 22,C 42) 1.79 -0.000005 -0.10 1.70 |
|
384. D(C 24,C 23,C 22,C 21) -177.17 -0.000003 -0.17 -177.34 |
|
385. D(C 29,C 24,C 23,H 67) -178.25 -0.000007 -0.08 -178.33 |
|
386. D(C 29,C 24,C 23,C 22) 1.46 0.000010 -0.06 1.40 |
|
387. D(C 25,C 24,C 23,H 67) 0.44 -0.000005 0.01 0.45 |
|
388. D(C 25,C 24,C 23,C 22) -179.85 0.000012 0.03 -179.82 |
|
389. D(H 68,C 25,C 24,C 29) 179.79 -0.000004 -0.07 179.72 |
|
390. D(H 68,C 25,C 24,C 23) 1.09 -0.000007 -0.16 0.94 |
|
391. D(C 26,C 25,C 24,C 29) 0.05 -0.000017 -0.07 -0.02 |
|
392. D(C 26,C 25,C 24,C 23) -178.64 -0.000019 -0.16 -178.80 |
|
393. D(H 69,C 26,C 25,H 68) 0.56 -0.000004 0.02 0.57 |
|
394. D(H 69,C 26,C 25,C 24) -179.71 0.000009 0.02 -179.70 |
|
395. D(C 27,C 26,C 25,H 68) -178.84 -0.000010 -0.01 -178.85 |
|
396. D(C 27,C 26,C 25,C 24) 0.90 0.000003 -0.01 0.88 |
|
397. D(C 28,C 27,C 26,H 69) 179.95 0.000011 0.04 179.99 |
|
398. D(C 28,C 27,C 26,C 25) -0.65 0.000017 0.07 -0.58 |
|
399. D(C 0,C 27,C 26,H 69) -0.04 0.000042 -0.01 -0.05 |
|
400. D(C 0,C 27,C 26,C 25) 179.36 0.000048 0.01 179.38 |
|
401. D(C 28,C 27,C 0,H 43) 169.27 0.000028 -0.20 169.07 |
|
402. D(C 28,C 27,C 0,C 1) -12.71 0.000002 -0.15 -12.86 |
|
403. D(C 26,C 27,C 0,H 43) -10.74 -0.000003 -0.15 -10.89 |
|
404. D(C 26,C 27,C 0,C 1) 167.28 -0.000030 -0.09 167.19 |
|
405. D(C 33,C 28,C 27,C 26) 172.99 -0.000005 0.07 173.06 |
|
406. D(C 33,C 28,C 27,C 0) -7.02 -0.000036 0.12 -6.90 |
|
407. D(C 29,C 28,C 27,C 26) -0.56 -0.000022 -0.05 -0.61 |
|
408. D(C 29,C 28,C 27,C 0) 179.43 -0.000053 0.00 179.43 |
|
409. D(C 30,C 29,C 28,C 33) 8.86 0.000015 -0.11 8.75 |
|
410. D(C 30,C 29,C 28,C 27) -177.66 0.000024 0.00 -177.66 |
|
411. D(C 24,C 29,C 28,C 33) -171.99 -0.000000 -0.15 -172.13 |
|
412. D(C 24,C 29,C 28,C 27) 1.49 0.000009 -0.03 1.46 |
|
413. D(C 30,C 29,C 24,C 25) 177.93 -0.000005 0.05 177.98 |
|
414. D(C 30,C 29,C 24,C 23) -3.34 -0.000003 0.14 -3.19 |
|
415. D(C 28,C 29,C 24,C 25) -1.23 0.000011 0.08 -1.14 |
|
416. D(C 28,C 29,C 24,C 23) 177.51 0.000013 0.17 177.68 |
|
417. D(C 42,C 30,C 29,C 28) -178.93 -0.000023 -0.10 -179.03 |
|
418. D(C 42,C 30,C 29,C 24) 1.92 -0.000008 -0.07 1.86 |
|
419. D(C 31,C 30,C 29,C 28) 5.19 -0.000019 0.02 5.21 |
|
420. D(C 31,C 30,C 29,C 24) -173.95 -0.000004 0.05 -173.90 |
|
421. D(C 34,C 31,C 30,C 42) -1.84 -0.000013 0.21 -1.63 |
|
422. D(C 34,C 31,C 30,C 29) 174.02 -0.000017 0.09 174.11 |
|
423. D(C 32,C 31,C 30,C 42) 179.29 0.000011 0.23 179.52 |
|
424. D(C 32,C 31,C 30,C 29) -4.85 0.000006 0.11 -4.74 |
|
425. D(C 33,C 32,C 31,C 34) 171.63 0.000039 -0.12 171.50 |
|
426. D(C 33,C 32,C 31,C 30) -9.51 0.000016 -0.14 -9.65 |
|
427. D(C 5,C 32,C 31,C 34) -5.60 0.000000 -0.42 -6.02 |
|
428. D(C 5,C 32,C 31,C 30) 173.26 -0.000023 -0.44 172.83 |
|
429. D(C 33,C 32,C 5,C 6) -175.75 -0.000007 -0.01 -175.76 |
|
430. D(C 33,C 32,C 5,C 4) 6.68 0.000030 -0.09 6.59 |
|
431. D(C 31,C 32,C 5,C 6) 1.47 0.000034 0.29 1.75 |
|
432. D(C 31,C 32,C 5,C 4) -176.10 0.000071 0.21 -175.90 |
|
433. D(H 70,C 33,C 32,C 5) 83.55 -0.000026 0.27 83.81 |
|
434. D(C 28,C 33,C 32,C 31) 22.12 -0.000044 0.04 22.16 |
|
435. D(C 28,C 33,C 32,C 5) -160.64 -0.000002 0.33 -160.31 |
|
436. D(C 2,C 33,C 32,C 5) -32.35 -0.000017 0.19 -32.16 |
|
437. D(H 70,C 33,C 28,C 29) 94.67 0.000048 0.14 94.81 |
|
438. D(H 70,C 33,C 28,C 27) -78.94 0.000035 0.02 -78.92 |
|
439. D(C 32,C 33,C 28,C 29) -21.88 0.000020 0.08 -21.80 |
|
440. D(C 32,C 33,C 28,C 27) 164.50 0.000007 -0.03 164.47 |
|
441. D(C 2,C 33,C 28,C 29) -149.67 0.000057 0.19 -149.48 |
|
442. D(C 2,C 33,C 28,C 27) 36.72 0.000044 0.08 36.79 |
|
443. D(H 70,C 33,C 2,H 45) -172.43 0.000058 -0.28 -172.71 |
|
444. D(H 70,C 33,C 2,C 3) -55.17 -0.000026 -0.22 -55.39 |
|
445. D(H 70,C 33,C 2,C 1) 68.63 0.000025 -0.22 68.41 |
|
446. D(C 32,C 33,C 2,H 45) -56.72 0.000084 -0.22 -56.94 |
|
447. D(C 32,C 33,C 2,C 3) 60.54 -0.000000 -0.16 60.38 |
|
448. D(C 2,C 33,C 32,C 31) 150.40 -0.000059 -0.10 150.30 |
|
449. D(C 32,C 33,C 2,C 1) -175.66 0.000050 -0.16 -175.81 |
|
450. D(C 28,C 33,C 2,H 45) 72.88 0.000019 -0.33 72.56 |
|
451. D(C 28,C 33,C 2,C 3) -169.86 -0.000065 -0.27 -170.12 |
|
452. D(H 70,C 33,C 32,C 31) -93.70 -0.000068 -0.02 -93.72 |
|
453. D(C 28,C 33,C 2,C 1) -46.06 -0.000015 -0.26 -46.32 |
|
454. D(C 36,C 34,C 31,C 32) -174.98 -0.000016 0.06 -174.92 |
|
455. D(C 36,C 34,C 31,C 30) 6.14 0.000006 0.07 6.21 |
|
456. D(C 35,C 34,C 31,C 32) 4.37 -0.000006 0.11 4.47 |
|
457. D(C 35,C 34,C 31,C 30) -174.52 0.000016 0.12 -174.40 |
|
458. D(C 10,C 35,C 34,C 31) -178.44 0.000019 0.22 -178.22 |
|
459. D(C 6,C 35,C 34,C 36) -179.73 -0.000007 0.39 -179.34 |
|
460. D(C 6,C 35,C 34,C 31) 0.92 -0.000017 0.34 1.26 |
|
461. D(C 34,C 35,C 10,C 11) 5.39 -0.000022 -0.16 5.23 |
|
462. D(C 34,C 35,C 10,C 9) -175.13 -0.000012 -0.27 -175.39 |
|
463. D(C 6,C 35,C 10,C 11) -173.94 0.000015 -0.29 -174.24 |
|
464. D(C 6,C 35,C 10,C 9) 5.54 0.000025 -0.40 5.14 |
|
465. D(C 34,C 35,C 6,C 7) 176.46 0.000067 -0.75 175.71 |
|
466. D(C 34,C 35,C 6,C 5) -5.09 0.000044 -0.48 -5.57 |
|
467. D(C 10,C 35,C 6,C 7) -4.20 0.000029 -0.62 -4.82 |
|
468. D(C 10,C 35,C 34,C 36) 0.91 0.000029 0.27 1.18 |
|
469. D(C 10,C 35,C 6,C 5) 174.24 0.000007 -0.36 173.89 |
|
470. D(C 41,C 36,C 34,C 35) 174.53 -0.000005 -0.39 174.13 |
|
471. D(C 41,C 36,C 34,C 31) -6.13 0.000004 -0.35 -6.47 |
|
472. D(C 37,C 36,C 34,C 35) -6.05 0.000003 -0.30 -6.35 |
|
473. D(C 37,C 36,C 34,C 31) 173.29 0.000013 -0.25 173.04 |
|
474. D(C 38,C 37,C 36,C 34) 179.92 -0.000051 0.19 180.11 |
|
475. D(C 11,C 37,C 36,C 41) -175.57 -0.000041 0.31 -175.26 |
|
476. D(C 11,C 37,C 36,C 34) 5.01 -0.000050 0.22 5.23 |
|
477. D(C 38,C 37,C 11,C 12) 1.75 0.000040 -0.33 1.42 |
|
478. D(C 38,C 37,C 11,C 10) -173.56 0.000062 -0.08 -173.64 |
|
479. D(C 36,C 37,C 11,C 12) 176.59 0.000044 -0.36 176.23 |
|
480. D(C 38,C 37,C 36,C 41) -0.66 -0.000043 0.29 -0.38 |
|
481. D(C 36,C 37,C 11,C 10) 1.28 0.000065 -0.11 1.17 |
|
482. D(C 39,C 38,C 37,C 36) -6.08 0.000062 -0.77 -6.85 |
|
483. D(C 39,C 38,C 37,C 11) 168.77 0.000065 -0.80 167.98 |
|
484. D(C 14,C 38,C 37,C 36) 175.12 0.000058 -0.80 174.31 |
|
485. D(C 14,C 38,C 37,C 11) -10.03 0.000061 -0.83 -10.87 |
|
486. D(C 39,C 38,C 14,C 15) -5.29 0.000031 -0.55 -5.84 |
|
487. D(C 39,C 38,C 14,C 13) 170.59 -0.000016 -0.52 170.07 |
|
488. D(C 37,C 38,C 14,C 15) 173.53 0.000035 -0.51 173.01 |
|
489. D(C 37,C 38,C 14,C 13) -10.59 -0.000012 -0.49 -11.08 |
|
490. D(C 40,C 39,C 38,C 14) -171.61 -0.000034 0.67 -170.94 |
|
491. D(C 17,C 39,C 38,C 37) -170.19 -0.000028 0.44 -169.75 |
|
492. D(C 17,C 39,C 38,C 14) 8.64 -0.000025 0.47 9.11 |
|
493. D(C 40,C 39,C 17,C 18) -8.31 0.000016 -0.28 -8.59 |
|
494. D(C 40,C 39,C 17,C 16) 174.77 0.000018 -0.27 174.50 |
|
495. D(C 38,C 39,C 17,C 18) 171.44 0.000006 -0.08 171.36 |
|
496. D(C 40,C 39,C 38,C 37) 9.57 -0.000038 0.63 10.20 |
|
497. D(C 38,C 39,C 17,C 16) -5.48 0.000009 -0.07 -5.55 |
|
498. D(C 41,C 40,C 20,C 21) -5.52 -0.000021 0.29 -5.23 |
|
499. D(C 41,C 40,C 20,C 19) 170.67 -0.000008 0.16 170.83 |
|
500. D(C 39,C 40,C 20,C 21) 177.10 -0.000039 0.55 177.65 |
|
501. D(C 39,C 40,C 20,C 19) -6.71 -0.000026 0.42 -6.30 |
|
502. D(C 41,C 40,C 39,C 38) -6.33 -0.000013 -0.01 -6.34 |
|
503. D(C 41,C 40,C 39,C 17) 173.42 -0.000022 0.19 173.61 |
|
504. D(C 20,C 40,C 39,C 38) 171.05 0.000005 -0.26 170.79 |
|
505. D(C 20,C 40,C 39,C 17) -9.20 -0.000004 -0.07 -9.27 |
|
506. D(C 42,C 41,C 40,C 39) -178.87 0.000037 -0.37 -179.24 |
|
507. D(C 42,C 41,C 40,C 20) 3.74 0.000019 -0.12 3.62 |
|
508. D(C 36,C 41,C 40,C 39) -0.40 0.000035 -0.47 -0.87 |
|
509. D(C 36,C 41,C 40,C 20) -177.79 0.000017 -0.22 -178.01 |
|
510. D(C 42,C 41,C 36,C 37) -177.62 -0.000011 0.23 -177.38 |
|
511. D(C 42,C 41,C 36,C 34) 1.80 -0.000003 0.33 2.13 |
|
512. D(C 40,C 41,C 36,C 37) 3.90 -0.000008 0.33 4.24 |
|
513. D(C 40,C 41,C 36,C 34) -176.68 0.000000 0.43 -176.25 |
|
514. D(C 30,C 42,C 41,C 36) 2.49 -0.000006 -0.04 2.45 |
|
515. D(C 22,C 42,C 41,C 40) 1.28 0.000000 -0.16 1.12 |
|
516. D(C 22,C 42,C 41,C 36) -177.20 0.000003 -0.06 -177.26 |
|
517. D(C 41,C 42,C 30,C 31) -2.46 0.000016 -0.23 -2.69 |
|
518. D(C 41,C 42,C 30,C 29) -178.35 0.000021 -0.11 -178.46 |
|
519. D(C 22,C 42,C 30,C 31) 177.23 0.000007 -0.21 177.02 |
|
520. D(C 22,C 42,C 30,C 29) 1.34 0.000012 -0.09 1.25 |
|
521. D(C 41,C 42,C 22,C 23) 176.47 -0.000014 0.20 176.67 |
|
522. D(C 41,C 42,C 22,C 21) -4.53 -0.000016 0.27 -4.27 |
|
523. D(C 30,C 42,C 22,C 23) -3.22 -0.000005 0.18 -3.04 |
|
524. D(C 30,C 42,C 41,C 40) -179.03 -0.000009 -0.14 -179.17 |
|
525. D(C 30,C 42,C 22,C 21) 175.78 -0.000007 0.25 176.02 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 64 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.972725 -2.629073 4.470842 |
|
C 5.839776 -2.121662 3.246976 |
|
C 6.959550 -1.374408 2.584884 |
|
C 6.948933 -1.492383 1.066086 |
|
C 8.016984 -0.584026 0.460829 |
|
C 9.321683 -0.533685 1.221465 |
|
C 10.400728 0.134625 0.652031 |
|
C 10.258623 0.800752 -0.687844 |
|
C 11.259175 1.936367 -0.835571 |
|
C 12.672537 1.412552 -0.636812 |
|
C 12.811199 0.737834 0.700618 |
|
C 14.034209 0.654884 1.318047 |
|
C 15.267390 1.222122 0.663151 |
|
C 16.555072 0.584310 1.172963 |
|
C 16.585458 0.506458 2.667352 |
|
C 17.743550 0.673403 3.386216 |
|
C 17.747215 0.527256 4.775484 |
|
C 16.616188 0.120327 5.439515 |
|
C 16.571971 -0.007789 6.934166 |
|
C 15.708905 -1.194843 7.347361 |
|
C 14.357264 -1.138036 6.696605 |
|
C 13.242948 -1.601601 7.320576 |
|
C 11.985875 -1.666343 6.660390 |
|
C 10.841494 -2.105485 7.308802 |
|
C 9.622285 -2.217618 6.636662 |
|
C 8.443555 -2.660089 7.281910 |
|
C 7.273539 -2.782728 6.594745 |
|
C 7.210776 -2.489121 5.216023 |
|
C 8.350228 -2.060273 4.559319 |
|
C 9.563008 -1.901673 5.249193 |
|
C 10.713725 -1.415554 4.583214 |
|
C 10.626991 -0.971506 3.216815 |
|
C 9.441516 -1.100948 2.493789 |
|
C 8.309152 -1.903561 3.068148 |
|
C 11.755953 -0.373419 2.609098 |
|
C 11.648596 0.173989 1.308536 |
|
C 12.996908 -0.331909 3.292560 |
|
C 14.144402 0.128612 2.631937 |
|
C 15.392439 0.163438 3.332375 |
|
C 15.433026 -0.124495 4.711389 |
|
C 14.276470 -0.659444 5.355839 |
|
C 13.075954 -0.768940 4.648028 |
|
C 11.915985 -1.285463 5.287048 |
|
H 5.151545 -3.133614 4.960270 |
|
H 4.903211 -2.180272 2.710876 |
|
H 6.871199 -0.310025 2.853639 |
|
H 5.970969 -1.215641 0.665158 |
|
H 7.138528 -2.532582 0.789369 |
|
H 7.618209 0.436093 0.418162 |
|
H 8.211661 -0.899087 -0.567341 |
|
H 9.249935 1.197214 -0.809195 |
|
H 10.421232 0.062665 -1.481518 |
|
H 11.163564 2.395887 -1.821691 |
|
H 11.049655 2.700424 -0.083007 |
|
H 12.912244 0.698448 -1.432922 |
|
H 13.374272 2.244352 -0.711536 |
|
H 15.297848 2.301794 0.852374 |
|
H 15.217393 1.076223 -0.417192 |
|
H 16.628147 -0.435864 0.778168 |
|
H 17.417675 1.142097 0.801762 |
|
H 18.660358 0.934019 2.876273 |
|
H 18.655828 0.720675 5.328193 |
|
H 16.138489 0.910669 7.346718 |
|
H 17.580909 -0.109921 7.338552 |
|
H 16.201275 -2.119578 7.023846 |
|
H 15.606296 -1.236341 8.433437 |
|
H 13.298733 -1.957275 8.340529 |
|
H 10.892634 -2.371424 8.355634 |
|
H 8.492996 -2.903405 8.333752 |
|
H 6.375503 -3.116775 7.095375 |
|
H 8.414424 -2.929124 2.664953 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.286814 -4.968227 8.448666 |
|
1 C 6.0000 0 12.011 11.035577 -4.009359 6.135895 |
|
2 C 6.0000 0 12.011 13.151643 -2.597254 4.884723 |
|
3 C 6.0000 0 12.011 13.131580 -2.820194 2.014611 |
|
4 C 6.0000 0 12.011 15.149904 -1.103650 0.870840 |
|
5 C 6.0000 0 12.011 17.615428 -1.008518 2.308234 |
|
6 C 6.0000 0 12.011 19.654528 0.254404 1.232161 |
|
7 C 6.0000 0 12.011 19.385988 1.513202 -1.299838 |
|
8 C 6.0000 0 12.011 21.276757 3.659204 -1.579001 |
|
9 C 6.0000 0 12.011 23.947624 2.669337 -1.203401 |
|
10 C 6.0000 0 12.011 24.209657 1.394305 1.323976 |
|
11 C 6.0000 0 12.011 26.520811 1.237551 2.490748 |
|
12 C 6.0000 0 12.011 28.851186 2.309476 1.253173 |
|
13 C 6.0000 0 12.011 31.284553 1.104185 2.216579 |
|
14 C 6.0000 0 12.011 31.341973 0.957067 5.040564 |
|
15 C 6.0000 0 12.011 33.530451 1.272547 6.399021 |
|
16 C 6.0000 0 12.011 33.537375 0.996370 9.024358 |
|
17 C 6.0000 0 12.011 31.400044 0.227385 10.279194 |
|
18 C 6.0000 0 12.011 31.316487 -0.014720 13.103676 |
|
19 C 6.0000 0 12.011 29.685528 -2.257926 13.884499 |
|
20 C 6.0000 0 12.011 27.131296 -2.150576 12.654750 |
|
21 C 6.0000 0 12.011 25.025544 -3.026587 13.833883 |
|
22 C 6.0000 0 12.011 22.650022 -3.148931 12.586313 |
|
23 C 6.0000 0 12.011 20.487454 -3.978789 13.811634 |
|
24 C 6.0000 0 12.011 18.183483 -4.190690 12.541474 |
|
25 C 6.0000 0 12.011 15.956007 -5.026840 13.760815 |
|
26 C 6.0000 0 12.011 13.744996 -5.258594 12.462263 |
|
27 C 6.0000 0 12.011 13.626391 -4.703756 9.856854 |
|
28 C 6.0000 0 12.011 15.779643 -3.893351 8.615864 |
|
29 C 6.0000 0 12.011 18.071465 -3.593641 9.919538 |
|
30 C 6.0000 0 12.011 20.246006 -2.675009 8.661020 |
|
31 C 6.0000 0 12.011 20.082103 -1.835881 6.078900 |
|
32 C 6.0000 0 12.011 17.841879 -2.080490 4.712578 |
|
33 C 6.0000 0 12.011 15.702021 -3.597210 5.797960 |
|
34 C 6.0000 0 12.011 22.215532 -0.705660 4.930480 |
|
35 C 6.0000 0 12.011 22.012656 0.328791 2.472775 |
|
36 C 6.0000 0 12.011 24.560596 -0.627216 6.222038 |
|
37 C 6.0000 0 12.011 26.729047 0.243042 4.973640 |
|
38 C 6.0000 0 12.011 29.087494 0.308853 6.297276 |
|
39 C 6.0000 0 12.011 29.164192 -0.235262 8.903234 |
|
40 C 6.0000 0 12.011 26.978619 -1.246168 10.121070 |
|
41 C 6.0000 0 12.011 24.709973 -1.453086 8.783500 |
|
42 C 6.0000 0 12.011 22.517949 -2.429174 9.991072 |
|
43 H 1.0000 0 1.008 9.735009 -5.921672 9.373553 |
|
44 H 1.0000 0 1.008 9.265725 -4.120117 5.122814 |
|
45 H 1.0000 0 1.008 12.984684 -0.585862 5.392596 |
|
46 H 1.0000 0 1.008 11.283497 -2.297229 1.256967 |
|
47 H 1.0000 0 1.008 13.489864 -4.785886 1.491691 |
|
48 H 1.0000 0 1.008 14.396329 0.824097 0.790212 |
|
49 H 1.0000 0 1.008 15.517790 -1.699028 -1.072118 |
|
50 H 1.0000 0 1.008 17.479844 2.262407 -1.529157 |
|
51 H 1.0000 0 1.008 19.693274 0.118419 -2.799664 |
|
52 H 1.0000 0 1.008 21.096079 4.527570 -3.442497 |
|
53 H 1.0000 0 1.008 20.880822 5.103063 -0.156860 |
|
54 H 1.0000 0 1.008 24.400606 1.319876 -2.707830 |
|
55 H 1.0000 0 1.008 25.273711 4.241211 -1.344609 |
|
56 H 1.0000 0 1.008 28.908744 4.349759 1.610753 |
|
57 H 1.0000 0 1.008 28.756705 2.033767 -0.788378 |
|
58 H 1.0000 0 1.008 31.422644 -0.823663 1.470524 |
|
59 H 1.0000 0 1.008 32.914636 2.158251 1.515111 |
|
60 H 1.0000 0 1.008 35.262966 1.765040 5.435368 |
|
61 H 1.0000 0 1.008 35.254406 1.361879 10.068826 |
|
62 H 1.0000 0 1.008 30.497325 1.720915 13.883286 |
|
63 H 1.0000 0 1.008 33.223103 -0.207720 13.867854 |
|
64 H 1.0000 0 1.008 30.615973 -4.005421 13.273145 |
|
65 H 1.0000 0 1.008 29.491626 -2.336346 15.936886 |
|
66 H 1.0000 0 1.008 25.130963 -3.698715 15.761315 |
|
67 H 1.0000 0 1.008 20.584095 -4.481343 15.789861 |
|
68 H 1.0000 0 1.008 16.049436 -5.486640 15.748510 |
|
69 H 1.0000 0 1.008 12.047955 -5.889852 13.408315 |
|
70 H 1.0000 0 1.008 15.900957 -5.535242 5.036032 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:42:04.540 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.39848131505859 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5168775 -0.108517E+03 0.616E-02 1.50 0.0 T |
|
2 -108.5168781 -0.549894E-06 0.364E-02 1.50 1.0 T |
|
3 -108.5168768 0.127367E-05 0.442E-03 1.50 2.7 T |
|
4 -108.5168784 -0.157539E-05 0.101E-03 1.50 11.8 T |
|
5 -108.5168784 -0.151458E-07 0.522E-04 1.50 22.7 T |
|
6 -108.5168784 -0.920831E-08 0.162E-04 1.50 73.3 T |
|
|
|
*** convergence criteria satisfied after 6 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6500887 -17.6898 |
|
... ... ... ... |
|
94 2.0000 -0.3841994 -10.4546 |
|
95 2.0000 -0.3827600 -10.4154 |
|
96 2.0000 -0.3815780 -10.3833 |
|
97 2.0000 -0.3743504 -10.1866 |
|
98 2.0000 -0.3672354 -9.9930 |
|
99 2.0000 -0.3630851 -9.8800 |
|
100 2.0000 -0.3345985 -9.1049 (HOMO) |
|
101 -0.2793490 -7.6015 (LUMO) |
|
102 -0.2451644 -6.6713 |
|
103 -0.2395971 -6.5198 |
|
104 -0.2282441 -6.2108 |
|
105 -0.2187864 -5.9535 |
|
... ... ... |
|
200 0.7624768 20.7481 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552495 Eh 1.5034 eV |
|
Fermi-level -0.3069737 Eh -8.3532 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.138 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.513%) |
|
Dispersion ... 0 min, 0.003 sec ( 2.133%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.267%) |
|
integral evaluation ... 0 min, 0.021 sec ( 15.243%) |
|
iterations ... 0 min, 0.039 sec ( 28.422%) |
|
molecular gradient ... 0 min, 0.073 sec ( 52.782%) |
|
printout ... 0 min, 0.001 sec ( 0.628%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.584481455424 Eh :: |
|
:: gradient norm 0.002014190391 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.503415318101 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.516878400369 Eh :: |
|
:: -> isotropic ES 0.005520739541 Eh :: |
|
:: -> anisotropic ES 0.011850082826 Eh :: |
|
:: -> anisotropic XC 0.046754503096 Eh :: |
|
:: -> dispersion -0.113152722018 Eh :: |
|
:: repulsion energy 1.932646218604 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge 0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.584481455424 Eh | |
|
| GRADIENT NORM 0.002014190391 Eh/α | |
|
| HOMO-LUMO GAP 1.503415318101 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:04.713 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.172 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.138 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.584481455420 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.584481455 Eh |
|
Current gradient norm .... 0.002014190 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.972450352 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000164076 0.002577992 0.006689265 0.014130267 0.015395183 |
|
Length of the computed step .... 0.239714126 |
|
The final length of the internal step .... 0.239714126 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0104619822 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0250464996 RMS(Int)= 0.0104186590 |
|
Iter 1: RMS(Cart)= 0.0005031159 RMS(Int)= 0.0002433200 |
|
Iter 2: RMS(Cart)= 0.0000216600 RMS(Int)= 0.0000124918 |
|
Iter 3: RMS(Cart)= 0.0000011062 RMS(Int)= 0.0000006099 |
|
Iter 4: RMS(Cart)= 0.0000000495 RMS(Int)= 0.0000000320 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0002952308 0.0000050000 NO |
|
RMS gradient 0.0000550089 0.0001000000 YES |
|
MAX gradient 0.0003226719 0.0003000000 NO |
|
RMS step 0.0104619822 0.0020000000 NO |
|
MAX step 0.0680725178 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0006 Max(Angles) 0.58 |
|
Max(Dihed) 3.90 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3315 -0.000010 0.0000 1.3316 |
|
2. B(C 2,C 1) 1.5002 -0.000029 0.0002 1.5004 |
|
3. B(C 3,C 2) 1.5234 0.000026 -0.0001 1.5233 |
|
4. B(C 4,C 3) 1.5271 0.000091 -0.0001 1.5271 |
|
5. B(C 5,C 4) 1.5111 -0.000035 -0.0001 1.5110 |
|
6. B(C 6,C 5) 1.3911 0.000151 -0.0000 1.3911 |
|
7. B(C 7,C 6) 1.5031 -0.000027 -0.0000 1.5030 |
|
8. B(C 8,C 7) 1.5207 -0.000003 0.0000 1.5208 |
|
9. B(C 9,C 8) 1.5204 0.000068 -0.0000 1.5203 |
|
10. B(C 10,C 9) 1.5044 0.000013 0.0001 1.5045 |
|
11. B(C 11,C 10) 1.3725 0.000003 -0.0003 1.3722 |
|
12. B(C 12,C 11) 1.5071 -0.000108 0.0004 1.5075 |
|
13. B(C 13,C 12) 1.5247 -0.000177 -0.0000 1.5247 |
|
14. B(C 14,C 13) 1.4967 -0.000043 -0.0001 1.4966 |
|
15. B(C 15,C 14) 1.3733 -0.000000 -0.0005 1.3727 |
|
16. B(C 16,C 15) 1.3969 0.000059 0.0006 1.3975 |
|
17. B(C 17,C 16) 1.3732 0.000107 -0.0002 1.3731 |
|
18. B(C 18,C 17) 1.5008 0.000008 -0.0000 1.5008 |
|
19. B(C 19,C 18) 1.5247 0.000047 0.0002 1.5249 |
|
20. B(C 20,C 19) 1.5012 0.000029 0.0002 1.5014 |
|
21. B(C 21,C 20) 1.3587 0.000017 0.0001 1.3588 |
|
22. B(C 22,C 21) 1.4214 0.000056 0.0000 1.4214 |
|
23. B(C 23,C 22) 1.3867 0.000001 0.0001 1.3867 |
|
24. B(C 24,C 23) 1.3967 0.000018 0.0001 1.3968 |
|
25. B(C 25,C 24) 1.4148 0.000020 0.0000 1.4148 |
|
26. B(C 26,C 25) 1.3624 0.000006 0.0001 1.3625 |
|
27. B(C 27,C 26) 1.4110 -0.000009 -0.0000 1.4110 |
|
28. B(C 27,C 0) 1.4518 0.000015 0.0001 1.4519 |
|
29. B(C 28,C 27) 1.3833 0.000046 -0.0000 1.3833 |
|
30. B(C 29,C 28) 1.4042 -0.000029 0.0001 1.4043 |
|
31. B(C 29,C 24) 1.4242 -0.000023 -0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4156 0.000033 -0.0000 1.4156 |
|
33. B(C 31,C 30) 1.4394 -0.000087 0.0000 1.4394 |
|
34. B(C 32,C 31) 1.3946 -0.000025 -0.0000 1.3946 |
|
35. B(C 32,C 5) 1.3982 -0.000180 -0.0000 1.3982 |
|
36. B(C 33,C 32) 1.5021 0.000020 -0.0001 1.5020 |
|
37. B(C 33,C 28) 1.4999 -0.000063 0.0001 1.5000 |
|
38. B(C 33,C 2) 1.5281 0.000025 -0.0001 1.5280 |
|
39. B(C 34,C 31) 1.4148 0.000128 -0.0002 1.4146 |
|
40. B(C 35,C 34) 1.4151 -0.000013 -0.0000 1.4151 |
|
41. B(C 35,C 10) 1.4280 0.000025 0.0003 1.4283 |
|
42. B(C 35,C 6) 1.4106 -0.000323 0.0001 1.4107 |
|
43. B(C 36,C 34) 1.4173 -0.000075 -0.0001 1.4173 |
|
44. B(C 37,C 36) 1.4019 -0.000052 -0.0002 1.4016 |
|
45. B(C 37,C 11) 1.4197 -0.000137 0.0006 1.4202 |
|
46. B(C 38,C 37) 1.4316 -0.000056 -0.0002 1.4314 |
|
47. B(C 38,C 14) 1.4083 -0.000010 0.0004 1.4087 |
|
48. B(C 39,C 38) 1.4093 -0.000081 -0.0004 1.4089 |
|
49. B(C 39,C 17) 1.4107 -0.000014 0.0002 1.4108 |
|
50. B(C 40,C 39) 1.4280 0.000035 -0.0001 1.4278 |
|
51. B(C 40,C 20) 1.4259 0.000004 -0.0001 1.4258 |
|
52. B(C 41,C 40) 1.3979 0.000068 0.0001 1.3980 |
|
53. B(C 41,C 36) 1.4264 -0.000034 0.0000 1.4264 |
|
54. B(C 42,C 41) 1.4215 -0.000024 -0.0001 1.4214 |
|
55. B(C 42,C 30) 1.3992 0.000031 0.0000 1.3992 |
|
56. B(C 42,C 22) 1.4269 -0.000015 0.0000 1.4269 |
|
57. B(H 43,C 0) 1.0809 0.000000 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0807 0.000005 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 0.000004 -0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0926 -0.000002 -0.0000 1.0925 |
|
61. B(H 47,C 3) 1.0929 0.000006 0.0000 1.0930 |
|
62. B(H 48,C 4) 1.0961 -0.000015 0.0001 1.0962 |
|
63. B(H 49,C 4) 1.0928 -0.000010 -0.0000 1.0928 |
|
64. B(H 50,C 7) 1.0906 0.000006 0.0001 1.0907 |
|
65. B(H 51,C 7) 1.0960 0.000010 0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 0.000002 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000011 -0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 0.000001 -0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0908 -0.000002 -0.0001 1.0907 |
|
70. B(H 56,C 12) 1.0966 0.000014 -0.0000 1.0965 |
|
71. B(H 57,C 12) 1.0913 0.000077 -0.0005 1.0908 |
|
72. B(H 58,C 13) 1.0963 0.000025 -0.0000 1.0963 |
|
73. B(H 59,C 13) 1.0922 0.000042 -0.0003 1.0920 |
|
74. B(H 60,C 15) 1.0810 0.000004 -0.0000 1.0809 |
|
75. B(H 61,C 16) 1.0810 -0.000001 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0962 -0.000012 0.0000 1.0962 |
|
77. B(H 63,C 18) 1.0917 -0.000001 -0.0000 1.0917 |
|
78. B(H 64,C 19) 1.0965 -0.000001 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000001 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 0.000002 0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0807 -0.000001 -0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0811 0.000004 0.0000 1.0811 |
|
84. B(H 70,C 33) 1.1070 -0.000028 0.0000 1.1070 |
|
85. A(C 1,C 0,C 27) 121.35 -0.000025 -0.01 121.34 |
|
86. A(C 27,C 0,H 43) 117.42 0.000026 0.00 117.42 |
|
87. A(C 1,C 0,H 43) 121.21 -0.000002 0.01 121.22 |
|
88. A(C 0,C 1,C 2) 121.39 0.000037 -0.04 121.35 |
|
89. A(C 0,C 1,H 44) 121.45 0.000002 0.02 121.47 |
|
90. A(C 2,C 1,H 44) 117.06 -0.000040 0.03 117.09 |
|
91. A(C 33,C 2,H 45) 109.17 0.000012 -0.05 109.12 |
|
92. A(C 3,C 2,C 33) 107.14 0.000019 0.04 107.18 |
|
93. A(C 1,C 2,H 45) 108.29 0.000038 -0.01 108.28 |
|
94. A(C 1,C 2,C 33) 110.31 -0.000036 -0.06 110.26 |
|
95. A(C 1,C 2,C 3) 113.34 0.000030 0.02 113.36 |
|
96. A(C 3,C 2,H 45) 108.52 -0.000064 0.05 108.57 |
|
97. A(C 2,C 3,C 4) 110.13 0.000022 -0.01 110.12 |
|
98. A(C 4,C 3,H 46) 109.26 -0.000001 0.01 109.28 |
|
99. A(C 2,C 3,H 47) 108.96 -0.000040 -0.01 108.95 |
|
100. A(C 4,C 3,H 47) 110.15 0.000005 -0.01 110.14 |
|
101. A(C 2,C 3,H 46) 110.64 0.000000 0.02 110.66 |
|
102. A(H 46,C 3,H 47) 107.66 0.000013 0.01 107.67 |
|
103. A(C 3,C 4,H 48) 108.33 -0.000026 -0.01 108.33 |
|
104. A(C 3,C 4,H 49) 109.03 0.000125 0.04 109.07 |
|
105. A(C 5,C 4,H 48) 107.62 0.000093 -0.01 107.61 |
|
106. A(C 3,C 4,C 5) 115.10 -0.000142 -0.03 115.07 |
|
107. A(H 48,C 4,H 49) 107.25 0.000020 -0.04 107.21 |
|
108. A(C 5,C 4,H 49) 109.23 -0.000060 0.03 109.26 |
|
109. A(C 4,C 5,C 6) 118.66 -0.000129 0.03 118.70 |
|
110. A(C 4,C 5,C 32) 121.23 0.000185 -0.04 121.19 |
|
111. A(C 6,C 5,C 32) 120.06 -0.000056 0.02 120.08 |
|
112. A(C 7,C 6,C 35) 119.09 0.000129 0.04 119.13 |
|
113. A(C 5,C 6,C 35) 120.60 0.000068 -0.02 120.59 |
|
114. A(C 5,C 6,C 7) 120.30 -0.000197 -0.02 120.27 |
|
115. A(C 6,C 7,H 51) 109.45 0.000060 0.05 109.50 |
|
116. A(C 8,C 7,H 50) 109.04 0.000041 0.01 109.05 |
|
117. A(C 6,C 7,H 50) 110.35 0.000009 -0.06 110.29 |
|
118. A(C 6,C 7,C 8) 110.81 -0.000108 0.03 110.84 |
|
119. A(H 50,C 7,H 51) 107.55 0.000007 -0.04 107.51 |
|
120. A(C 8,C 7,H 51) 109.57 -0.000006 0.01 109.58 |
|
121. A(C 7,C 8,C 9) 109.98 0.000091 -0.02 109.96 |
|
122. A(C 9,C 8,H 52) 110.14 0.000017 -0.00 110.14 |
|
123. A(C 7,C 8,H 52) 110.14 -0.000064 0.00 110.14 |
|
124. A(C 9,C 8,H 53) 109.22 -0.000083 0.01 109.23 |
|
125. A(H 52,C 8,H 53) 108.11 0.000042 0.00 108.11 |
|
126. A(C 7,C 8,H 53) 109.21 -0.000006 0.01 109.22 |
|
127. A(C 8,C 9,H 55) 109.05 0.000030 0.02 109.07 |
|
128. A(C 10,C 9,H 55) 110.10 0.000029 0.05 110.15 |
|
129. A(C 8,C 9,C 10) 110.88 -0.000085 -0.06 110.82 |
|
130. A(C 10,C 9,H 54) 109.47 0.000020 -0.03 109.45 |
|
131. A(C 8,C 9,H 54) 109.44 0.000000 -0.03 109.41 |
|
132. A(H 54,C 9,H 55) 107.84 0.000008 0.04 107.89 |
|
133. A(C 11,C 10,C 35) 120.67 -0.000050 -0.02 120.65 |
|
134. A(C 9,C 10,C 35) 118.72 -0.000001 -0.11 118.61 |
|
135. A(C 9,C 10,C 11) 120.61 0.000052 0.13 120.74 |
|
136. A(C 10,C 11,C 37) 120.52 0.000074 -0.01 120.52 |
|
137. A(C 12,C 11,C 37) 118.57 0.000073 -0.39 118.17 |
|
138. A(C 10,C 11,C 12) 120.72 -0.000149 0.39 121.12 |
|
139. A(H 56,C 12,H 57) 107.68 -0.000049 0.17 107.85 |
|
140. A(C 13,C 12,H 57) 108.29 -0.000035 0.16 108.44 |
|
141. A(C 11,C 12,C 13) 112.85 -0.000024 -0.58 112.26 |
|
142. A(C 11,C 12,H 57) 110.02 -0.000052 0.38 110.40 |
|
143. A(C 13,C 12,H 56) 109.31 0.000039 -0.05 109.26 |
|
144. A(C 11,C 12,H 56) 108.56 0.000120 -0.04 108.52 |
|
145. A(C 12,C 13,C 14) 111.88 0.000038 -0.57 111.32 |
|
146. A(H 58,C 13,H 59) 107.47 -0.000049 0.18 107.65 |
|
147. A(C 12,C 13,H 59) 109.86 -0.000138 0.28 110.14 |
|
148. A(C 14,C 13,H 59) 110.48 0.000054 0.29 110.77 |
|
149. A(C 14,C 13,H 58) 108.05 -0.000005 0.01 108.06 |
|
150. A(C 12,C 13,H 58) 108.97 0.000100 -0.17 108.80 |
|
151. A(C 13,C 14,C 15) 122.24 0.000020 0.47 122.71 |
|
152. A(C 15,C 14,C 38) 119.79 0.000002 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 117.84 -0.000026 -0.47 117.37 |
|
154. A(C 14,C 15,C 16) 120.67 -0.000020 -0.06 120.61 |
|
155. A(C 16,C 15,H 60) 119.48 0.000017 0.01 119.49 |
|
156. A(C 14,C 15,H 60) 119.84 0.000002 0.06 119.90 |
|
157. A(C 15,C 16,H 61) 119.47 0.000024 -0.03 119.44 |
|
158. A(C 17,C 16,H 61) 119.87 -0.000005 -0.01 119.87 |
|
159. A(C 15,C 16,C 17) 120.65 -0.000019 0.04 120.68 |
|
160. A(C 18,C 17,C 39) 118.33 0.000021 -0.11 118.22 |
|
161. A(C 16,C 17,C 39) 119.51 -0.000016 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 122.08 -0.000005 0.10 122.18 |
|
163. A(C 19,C 18,H 62) 109.06 -0.000006 -0.03 109.02 |
|
164. A(C 19,C 18,H 63) 110.48 0.000010 -0.00 110.48 |
|
165. A(H 62,C 18,H 63) 107.72 0.000005 -0.01 107.72 |
|
166. A(C 17,C 18,H 63) 110.47 -0.000013 0.04 110.50 |
|
167. A(C 17,C 18,H 62) 108.36 0.000031 -0.04 108.32 |
|
168. A(C 17,C 18,C 19) 110.67 -0.000024 0.04 110.71 |
|
169. A(C 20,C 19,H 65) 110.37 -0.000015 -0.01 110.36 |
|
170. A(C 20,C 19,H 64) 107.96 0.000021 -0.02 107.93 |
|
171. A(C 18,C 19,C 20) 111.27 0.000006 0.08 111.34 |
|
172. A(C 18,C 19,H 64) 108.81 -0.000040 0.02 108.83 |
|
173. A(H 64,C 19,H 65) 107.68 0.000013 -0.02 107.66 |
|
174. A(C 18,C 19,H 65) 110.63 0.000015 -0.05 110.58 |
|
175. A(C 19,C 20,C 21) 121.77 0.000015 -0.01 121.76 |
|
176. A(C 21,C 20,C 40) 119.99 0.000011 -0.02 119.98 |
|
177. A(C 19,C 20,C 40) 118.12 -0.000026 0.01 118.13 |
|
178. A(C 20,C 21,C 22) 121.84 -0.000003 0.01 121.86 |
|
179. A(C 22,C 21,H 66) 117.95 -0.000008 -0.00 117.94 |
|
180. A(C 20,C 21,H 66) 120.20 0.000011 -0.01 120.18 |
|
181. A(C 21,C 22,C 23) 121.81 0.000009 0.02 121.83 |
|
182. A(C 23,C 22,C 42) 119.61 0.000015 -0.02 119.59 |
|
183. A(C 21,C 22,C 42) 118.57 -0.000023 0.00 118.57 |
|
184. A(C 22,C 23,C 24) 121.38 0.000011 0.01 121.39 |
|
185. A(C 24,C 23,H 67) 119.17 0.000004 -0.01 119.16 |
|
186. A(C 22,C 23,H 67) 119.44 -0.000016 0.01 119.45 |
|
187. A(C 23,C 24,C 29) 119.17 -0.000008 0.01 119.17 |
|
188. A(C 23,C 24,C 25) 122.20 0.000044 0.00 122.21 |
|
189. A(C 25,C 24,C 29) 118.62 -0.000035 -0.01 118.61 |
|
190. A(C 24,C 25,C 26) 120.91 -0.000015 -0.00 120.90 |
|
191. A(C 26,C 25,H 68) 120.66 0.000026 -0.02 120.64 |
|
192. A(C 24,C 25,H 68) 118.44 -0.000010 0.02 118.45 |
|
193. A(C 25,C 26,C 27) 120.82 0.000031 0.01 120.83 |
|
194. A(C 27,C 26,H 69) 118.67 -0.000018 0.00 118.68 |
|
195. A(C 25,C 26,H 69) 120.51 -0.000013 -0.01 120.49 |
|
196. A(C 26,C 27,C 28) 119.45 -0.000007 -0.00 119.45 |
|
197. A(C 0,C 27,C 28) 119.25 0.000003 -0.02 119.24 |
|
198. A(C 0,C 27,C 26) 121.29 0.000004 0.02 121.31 |
|
199. A(C 29,C 28,C 33) 120.02 0.000087 0.01 120.02 |
|
200. A(C 27,C 28,C 33) 118.80 -0.000033 0.00 118.81 |
|
201. A(C 27,C 28,C 29) 120.88 -0.000051 -0.00 120.87 |
|
202. A(C 28,C 29,C 30) 120.64 -0.000073 -0.00 120.64 |
|
203. A(C 24,C 29,C 30) 120.04 -0.000005 -0.01 120.03 |
|
204. A(C 24,C 29,C 28) 119.31 0.000078 0.01 119.32 |
|
205. A(C 31,C 30,C 42) 120.04 -0.000026 0.00 120.04 |
|
206. A(C 29,C 30,C 42) 119.59 0.000017 0.00 119.59 |
|
207. A(C 29,C 30,C 31) 120.24 0.000007 -0.00 120.23 |
|
208. A(C 32,C 31,C 34) 119.66 -0.000065 -0.01 119.65 |
|
209. A(C 30,C 31,C 34) 119.35 0.000018 0.01 119.36 |
|
210. A(C 30,C 31,C 32) 120.98 0.000047 0.00 120.98 |
|
211. A(C 31,C 32,C 33) 119.48 -0.000022 -0.01 119.48 |
|
212. A(C 5,C 32,C 33) 120.01 -0.000032 0.06 120.06 |
|
213. A(C 5,C 32,C 31) 120.46 0.000057 -0.03 120.43 |
|
214. A(C 28,C 33,C 32) 114.54 -0.000036 -0.01 114.53 |
|
215. A(C 2,C 33,C 32) 111.09 -0.000050 0.02 111.12 |
|
216. A(C 2,C 33,C 28) 112.01 0.000026 -0.04 111.97 |
|
217. A(C 32,C 33,H 70) 106.50 0.000034 -0.00 106.50 |
|
218. A(C 28,C 33,H 70) 105.23 0.000021 0.01 105.24 |
|
219. A(C 2,C 33,H 70) 106.84 0.000014 0.03 106.86 |
|
220. A(C 35,C 34,C 36) 119.89 0.000022 -0.01 119.88 |
|
221. A(C 31,C 34,C 36) 120.26 -0.000005 -0.04 120.22 |
|
222. A(C 31,C 34,C 35) 119.85 -0.000017 0.04 119.90 |
|
223. A(C 10,C 35,C 34) 118.83 -0.000038 0.05 118.88 |
|
224. A(C 6,C 35,C 34) 118.95 0.000014 -0.05 118.90 |
|
225. A(C 6,C 35,C 10) 122.22 0.000024 0.02 122.23 |
|
226. A(C 37,C 36,C 41) 120.21 0.000007 0.01 120.21 |
|
227. A(C 34,C 36,C 41) 119.85 -0.000033 0.03 119.88 |
|
228. A(C 34,C 36,C 37) 119.94 0.000026 -0.04 119.90 |
|
229. A(C 36,C 37,C 38) 119.41 0.000047 -0.05 119.36 |
|
230. A(C 11,C 37,C 38) 120.76 -0.000012 -0.01 120.75 |
|
231. A(C 11,C 37,C 36) 119.63 -0.000035 0.05 119.68 |
|
232. A(C 37,C 38,C 39) 119.93 -0.000009 0.02 119.95 |
|
233. A(C 14,C 38,C 39) 119.17 0.000042 0.03 119.20 |
|
234. A(C 14,C 38,C 37) 120.89 -0.000033 -0.05 120.84 |
|
235. A(C 38,C 39,C 40) 119.66 0.000001 -0.02 119.64 |
|
236. A(C 17,C 39,C 40) 120.76 -0.000012 0.08 120.83 |
|
237. A(C 17,C 39,C 38) 119.59 0.000011 -0.06 119.53 |
|
238. A(C 39,C 40,C 41) 119.76 -0.000002 -0.02 119.74 |
|
239. A(C 20,C 40,C 41) 119.90 -0.000014 0.01 119.91 |
|
240. A(C 20,C 40,C 39) 120.28 0.000016 0.00 120.28 |
|
241. A(C 40,C 41,C 42) 120.11 -0.000012 0.01 120.12 |
|
242. A(C 36,C 41,C 42) 119.56 0.000057 -0.02 119.54 |
|
243. A(C 36,C 41,C 40) 120.31 -0.000045 0.00 120.32 |
|
244. A(C 30,C 42,C 41) 120.59 -0.000012 -0.01 120.58 |
|
245. A(C 22,C 42,C 41) 119.32 0.000040 -0.01 119.31 |
|
246. A(C 22,C 42,C 30) 120.09 -0.000028 0.02 120.11 |
|
247. D(C 2,C 1,C 0,C 27) -0.40 0.000038 -0.12 -0.52 |
|
248. D(H 44,C 1,C 0,C 27) -176.81 0.000046 -0.17 -176.98 |
|
249. D(H 44,C 1,C 0,H 43) 1.20 0.000010 -0.07 1.12 |
|
250. D(C 2,C 1,C 0,H 43) 177.60 0.000002 -0.02 177.58 |
|
251. D(C 3,C 2,C 1,H 44) -33.09 -0.000017 0.36 -32.73 |
|
252. D(C 33,C 2,C 1,C 0) 30.22 -0.000030 0.28 30.51 |
|
253. D(C 33,C 2,C 1,H 44) -153.22 -0.000036 0.33 -152.89 |
|
254. D(H 45,C 2,C 1,H 44) 87.37 -0.000053 0.43 87.80 |
|
255. D(H 45,C 2,C 1,C 0) -89.19 -0.000046 0.38 -88.81 |
|
256. D(C 3,C 2,C 1,C 0) 150.35 -0.000011 0.31 150.67 |
|
257. D(H 46,C 3,C 2,C 33) 174.71 -0.000026 0.00 174.71 |
|
258. D(C 4,C 3,C 2,C 33) -64.39 -0.000013 0.02 -64.37 |
|
259. D(C 4,C 3,C 2,C 1) 173.69 0.000000 0.04 173.73 |
|
260. D(H 47,C 3,C 2,C 33) 56.53 -0.000018 -0.01 56.52 |
|
261. D(H 46,C 3,C 2,C 1) 52.79 -0.000013 0.03 52.81 |
|
262. D(H 47,C 3,C 2,H 45) 174.28 -0.000028 -0.01 174.27 |
|
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000022 0.01 53.37 |
|
264. D(H 47,C 3,C 2,C 1) -65.39 -0.000006 0.02 -65.37 |
|
265. D(H 46,C 3,C 2,H 45) -67.54 -0.000036 -0.00 -67.55 |
|
266. D(H 48,C 4,C 3,C 2) -81.03 -0.000066 0.23 -80.80 |
|
267. D(C 5,C 4,C 3,C 2) 39.46 -0.000060 0.19 39.65 |
|
268. D(H 48,C 4,C 3,H 47) 158.77 -0.000034 0.26 159.02 |
|
269. D(H 49,C 4,C 3,C 2) 162.57 -0.000142 0.25 162.82 |
|
270. D(H 49,C 4,C 3,H 46) -75.71 -0.000129 0.27 -75.44 |
|
271. D(H 49,C 4,C 3,H 47) 42.36 -0.000110 0.28 42.65 |
|
272. D(C 5,C 4,C 3,H 46) 161.18 -0.000046 0.21 161.39 |
|
273. D(C 5,C 4,C 3,H 47) -80.75 -0.000028 0.22 -80.53 |
|
274. D(H 48,C 4,C 3,H 46) 40.69 -0.000052 0.24 40.94 |
|
275. D(C 6,C 5,C 4,H 48) -67.05 -0.000005 -0.20 -67.26 |
|
276. D(C 6,C 5,C 4,H 49) 49.07 0.000037 -0.23 48.84 |
|
277. D(C 6,C 5,C 4,C 3) 172.07 0.000053 -0.16 171.90 |
|
278. D(C 32,C 5,C 4,H 48) 110.64 -0.000013 -0.29 110.35 |
|
279. D(C 32,C 5,C 4,H 49) -133.24 0.000029 -0.32 -133.56 |
|
280. D(C 32,C 5,C 4,C 3) -10.24 0.000045 -0.25 -10.49 |
|
281. D(C 35,C 6,C 5,C 4) -178.16 -0.000056 0.12 -178.04 |
|
282. D(C 35,C 6,C 5,C 32) 4.12 -0.000054 0.21 4.33 |
|
283. D(C 7,C 6,C 5,C 4) 0.54 -0.000049 0.30 0.83 |
|
284. D(C 7,C 6,C 5,C 32) -177.18 -0.000046 0.38 -176.80 |
|
285. D(H 51,C 7,C 6,C 35) 94.36 0.000029 0.62 94.99 |
|
286. D(H 50,C 7,C 6,C 5) 33.81 0.000073 0.40 34.21 |
|
287. D(C 8,C 7,C 6,C 35) -26.59 0.000066 0.56 -26.03 |
|
288. D(C 8,C 7,C 6,C 5) 154.69 0.000060 0.39 155.08 |
|
289. D(H 51,C 7,C 6,C 5) -84.36 0.000022 0.46 -83.90 |
|
290. D(H 50,C 7,C 6,C 35) -147.47 0.000080 0.57 -146.90 |
|
291. D(H 53,C 8,C 7,H 51) 176.27 -0.000008 -0.33 175.94 |
|
292. D(H 53,C 8,C 7,H 50) 58.81 -0.000037 -0.30 58.51 |
|
293. D(H 52,C 8,C 7,H 51) 57.69 -0.000018 -0.34 57.34 |
|
294. D(H 52,C 8,C 7,C 6) 178.57 -0.000016 -0.26 178.31 |
|
295. D(H 52,C 8,C 7,H 50) -59.78 -0.000047 -0.31 -60.09 |
|
296. D(C 9,C 8,C 7,H 51) -63.89 -0.000058 -0.33 -64.22 |
|
297. D(H 53,C 8,C 7,C 6) -62.84 -0.000007 -0.25 -63.09 |
|
298. D(C 9,C 8,C 7,H 50) 178.65 -0.000087 -0.29 178.35 |
|
299. D(C 9,C 8,C 7,C 6) 56.99 -0.000056 -0.24 56.75 |
|
300. D(H 55,C 9,C 8,H 53) -58.22 0.000027 -0.38 -58.60 |
|
301. D(H 55,C 9,C 8,C 7) -178.06 0.000030 -0.39 -178.45 |
|
302. D(H 55,C 9,C 8,H 52) 60.37 0.000039 -0.38 59.99 |
|
303. D(H 54,C 9,C 8,H 52) -57.38 0.000011 -0.42 -57.80 |
|
304. D(H 54,C 9,C 8,H 53) -175.97 -0.000000 -0.43 -176.40 |
|
305. D(C 10,C 9,C 8,H 53) 63.16 0.000029 -0.34 62.82 |
|
306. D(H 54,C 9,C 8,C 7) 64.19 0.000003 -0.43 63.76 |
|
307. D(C 10,C 9,C 8,H 52) -178.25 0.000040 -0.33 -178.58 |
|
308. D(C 10,C 9,C 8,C 7) -56.67 0.000032 -0.35 -57.02 |
|
309. D(C 11,C 10,C 9,C 8) -154.62 -0.000053 0.59 -154.02 |
|
310. D(C 11,C 10,C 9,H 54) 84.54 -0.000012 0.68 85.22 |
|
311. D(C 35,C 10,C 9,H 55) 146.77 -0.000046 0.62 147.39 |
|
312. D(C 35,C 10,C 9,C 8) 26.00 -0.000047 0.60 26.60 |
|
313. D(C 11,C 10,C 9,H 55) -33.85 -0.000052 0.62 -33.23 |
|
314. D(C 35,C 10,C 9,H 54) -94.84 -0.000006 0.69 -94.16 |
|
315. D(C 37,C 11,C 10,C 35) -6.43 -0.000048 0.24 -6.19 |
|
316. D(C 37,C 11,C 10,C 9) 174.20 -0.000043 0.24 174.44 |
|
317. D(C 12,C 11,C 10,C 35) 178.61 -0.000015 0.40 179.01 |
|
318. D(C 12,C 11,C 10,C 9) -0.76 -0.000009 0.41 -0.35 |
|
319. D(H 57,C 12,C 11,C 37) 148.89 -0.000177 2.35 151.24 |
|
320. D(H 57,C 12,C 11,C 10) -36.06 -0.000209 2.21 -33.84 |
|
321. D(H 56,C 12,C 11,C 37) -93.51 -0.000195 2.75 -90.76 |
|
322. D(H 56,C 12,C 11,C 10) 81.55 -0.000228 2.61 84.16 |
|
323. D(C 13,C 12,C 11,C 37) 27.83 -0.000078 2.26 30.09 |
|
324. D(C 13,C 12,C 11,C 10) -157.11 -0.000111 2.13 -154.99 |
|
325. D(H 59,C 13,C 12,H 56) -49.33 0.000204 -3.62 -52.95 |
|
326. D(H 58,C 13,C 12,H 57) -49.78 0.000226 -3.64 -53.41 |
|
327. D(H 58,C 13,C 12,H 56) -166.83 0.000283 -3.90 -170.73 |
|
328. D(H 58,C 13,C 12,C 11) 72.27 0.000119 -3.42 68.85 |
|
329. D(H 59,C 13,C 12,C 11) -170.24 0.000040 -3.13 -173.37 |
|
330. D(C 14,C 13,C 12,H 57) -169.19 0.000143 -3.18 -172.37 |
|
331. D(C 14,C 13,C 12,H 56) 73.76 0.000201 -3.44 70.32 |
|
332. D(H 59,C 13,C 12,H 57) 67.72 0.000147 -3.36 64.36 |
|
333. D(C 14,C 13,C 12,C 11) -47.15 0.000036 -2.96 -50.11 |
|
334. D(C 38,C 14,C 13,H 58) -80.08 -0.000100 2.42 -77.66 |
|
335. D(C 38,C 14,C 13,H 59) 162.61 -0.000068 2.04 164.65 |
|
336. D(C 15,C 14,C 13,H 58) 95.72 -0.000163 2.64 98.36 |
|
337. D(C 15,C 14,C 13,H 59) -21.58 -0.000132 2.26 -19.33 |
|
338. D(C 38,C 14,C 13,C 12) 39.88 0.000044 1.87 41.75 |
|
339. D(C 15,C 14,C 13,C 12) -144.32 -0.000020 2.09 -142.23 |
|
340. D(H 60,C 15,C 14,C 38) 179.83 0.000005 0.06 179.90 |
|
341. D(H 60,C 15,C 14,C 13) 4.11 0.000070 -0.13 3.98 |
|
342. D(C 16,C 15,C 14,C 38) -1.02 -0.000009 0.17 -0.85 |
|
343. D(C 16,C 15,C 14,C 13) -176.75 0.000057 -0.02 -176.77 |
|
344. D(H 61,C 16,C 15,C 14) -176.37 0.000001 0.04 -176.32 |
|
345. D(C 17,C 16,C 15,H 60) -176.15 -0.000008 0.21 -175.94 |
|
346. D(C 17,C 16,C 15,C 14) 4.70 0.000006 0.10 4.80 |
|
347. D(H 61,C 16,C 15,H 60) 2.78 -0.000013 0.15 2.93 |
|
348. D(C 39,C 17,C 16,H 61) 179.73 -0.000002 -0.09 179.65 |
|
349. D(C 39,C 17,C 16,C 15) -1.34 -0.000007 -0.15 -1.49 |
|
350. D(C 18,C 17,C 16,H 61) 2.94 -0.000008 -0.03 2.90 |
|
351. D(C 18,C 17,C 16,C 15) -178.13 -0.000012 -0.10 -178.23 |
|
352. D(H 63,C 18,C 17,C 39) 161.96 -0.000014 0.19 162.15 |
|
353. D(H 62,C 18,C 17,C 39) -80.25 0.000002 0.18 -80.07 |
|
354. D(H 62,C 18,C 17,C 16) 96.58 0.000007 0.13 96.71 |
|
355. D(H 63,C 18,C 17,C 16) -21.21 -0.000010 0.14 -21.07 |
|
356. D(C 19,C 18,C 17,C 39) 39.28 -0.000001 0.14 39.42 |
|
357. D(C 19,C 18,C 17,C 16) -143.89 0.000003 0.09 -143.80 |
|
358. D(H 65,C 19,C 18,H 63) 62.23 0.000011 0.06 62.29 |
|
359. D(H 65,C 19,C 18,C 17) -175.10 -0.000016 0.13 -174.97 |
|
360. D(H 64,C 19,C 18,H 63) -55.88 0.000010 0.10 -55.78 |
|
361. D(H 64,C 19,C 18,H 62) -174.09 0.000003 0.13 -173.97 |
|
362. D(H 64,C 19,C 18,C 17) 66.80 -0.000016 0.17 66.97 |
|
363. D(C 20,C 19,C 18,H 63) -174.70 0.000007 0.07 -174.64 |
|
364. D(H 65,C 19,C 18,H 62) -55.99 0.000003 0.09 -55.90 |
|
365. D(C 20,C 19,C 18,H 62) 67.08 -0.000001 0.09 67.17 |
|
366. D(C 20,C 19,C 18,C 17) -52.03 -0.000020 0.14 -51.89 |
|
367. D(C 40,C 20,C 19,H 65) 160.38 0.000039 -0.41 159.97 |
|
368. D(C 40,C 20,C 19,H 64) -82.17 0.000058 -0.45 -82.63 |
|
369. D(C 40,C 20,C 19,C 18) 37.16 0.000025 -0.39 36.77 |
|
370. D(C 21,C 20,C 19,H 65) -23.63 0.000048 -0.54 -24.17 |
|
371. D(C 21,C 20,C 19,H 64) 93.81 0.000067 -0.58 93.23 |
|
372. D(C 21,C 20,C 19,C 18) -146.86 0.000034 -0.52 -147.38 |
|
373. D(C 22,C 21,C 20,C 19) -173.90 -0.000016 0.03 -173.88 |
|
374. D(H 66,C 21,C 20,C 40) -179.46 -0.000003 -0.10 -179.56 |
|
375. D(H 66,C 21,C 20,C 19) 4.63 -0.000011 0.03 4.66 |
|
376. D(C 22,C 21,C 20,C 40) 2.00 -0.000008 -0.10 1.90 |
|
377. D(C 42,C 22,C 21,H 66) -175.83 0.000004 -0.07 -175.91 |
|
378. D(C 42,C 22,C 21,C 20) 2.73 0.000010 -0.07 2.67 |
|
379. D(C 23,C 22,C 21,H 66) 3.21 0.000011 -0.05 3.16 |
|
380. D(C 23,C 22,C 21,C 20) -178.22 0.000016 -0.04 -178.26 |
|
381. D(H 67,C 23,C 22,C 42) -178.58 0.000003 -0.03 -178.61 |
|
382. D(H 67,C 23,C 22,C 21) 2.39 -0.000003 -0.06 2.33 |
|
383. D(C 24,C 23,C 22,C 42) 1.70 -0.000018 -0.02 1.67 |
|
384. D(C 24,C 23,C 22,C 21) -177.34 -0.000024 -0.05 -177.39 |
|
385. D(C 29,C 24,C 23,H 67) -178.33 -0.000008 -0.04 -178.37 |
|
386. D(C 29,C 24,C 23,C 22) 1.40 0.000013 -0.05 1.35 |
|
387. D(C 25,C 24,C 23,H 67) 0.45 0.000005 -0.01 0.44 |
|
388. D(C 25,C 24,C 23,C 22) -179.82 0.000026 -0.02 -179.84 |
|
389. D(H 68,C 25,C 24,C 29) 179.72 -0.000015 -0.00 179.72 |
|
390. D(H 68,C 25,C 24,C 23) 0.94 -0.000028 -0.03 0.90 |
|
391. D(C 26,C 25,C 24,C 29) -0.02 -0.000031 0.02 -0.00 |
|
392. D(C 26,C 25,C 24,C 23) -178.80 -0.000044 -0.01 -178.81 |
|
393. D(H 69,C 26,C 25,H 68) 0.57 0.000002 0.01 0.58 |
|
394. D(H 69,C 26,C 25,C 24) -179.70 0.000018 -0.01 -179.71 |
|
395. D(C 27,C 26,C 25,H 68) -178.85 -0.000009 -0.00 -178.85 |
|
396. D(C 27,C 26,C 25,C 24) 0.88 0.000007 -0.02 0.86 |
|
397. D(C 28,C 27,C 26,H 69) 179.99 0.000017 -0.01 179.98 |
|
398. D(C 28,C 27,C 26,C 25) -0.58 0.000028 -0.00 -0.58 |
|
399. D(C 0,C 27,C 26,H 69) -0.05 0.000048 -0.12 -0.17 |
|
400. D(C 0,C 27,C 26,C 25) 179.38 0.000059 -0.11 179.26 |
|
401. D(C 28,C 27,C 0,H 43) 169.07 0.000022 -0.21 168.85 |
|
402. D(C 28,C 27,C 0,C 1) -12.86 -0.000013 -0.11 -12.97 |
|
403. D(C 26,C 27,C 0,H 43) -10.89 -0.000009 -0.10 -10.99 |
|
404. D(C 26,C 27,C 0,C 1) 167.19 -0.000043 -0.01 167.18 |
|
405. D(C 33,C 28,C 27,C 26) 173.06 -0.000008 0.06 173.12 |
|
406. D(C 33,C 28,C 27,C 0) -6.90 -0.000038 0.17 -6.73 |
|
407. D(C 29,C 28,C 27,C 26) -0.61 -0.000039 0.04 -0.57 |
|
408. D(C 29,C 28,C 27,C 0) 179.43 -0.000069 0.14 179.58 |
|
409. D(C 30,C 29,C 28,C 33) 8.75 0.000016 -0.08 8.67 |
|
410. D(C 30,C 29,C 28,C 27) -177.66 0.000040 -0.06 -177.72 |
|
411. D(C 24,C 29,C 28,C 33) -172.13 -0.000008 -0.07 -172.20 |
|
412. D(C 24,C 29,C 28,C 27) 1.46 0.000016 -0.05 1.42 |
|
413. D(C 30,C 29,C 24,C 25) 177.98 -0.000006 0.04 178.02 |
|
414. D(C 30,C 29,C 24,C 23) -3.19 0.000007 0.06 -3.13 |
|
415. D(C 28,C 29,C 24,C 25) -1.14 0.000018 0.02 -1.12 |
|
416. D(C 28,C 29,C 24,C 23) 177.68 0.000032 0.05 177.73 |
|
417. D(C 42,C 30,C 29,C 28) -179.03 -0.000043 0.02 -179.01 |
|
418. D(C 42,C 30,C 29,C 24) 1.86 -0.000020 0.00 1.86 |
|
419. D(C 31,C 30,C 29,C 28) 5.21 -0.000020 0.05 5.26 |
|
420. D(C 31,C 30,C 29,C 24) -173.90 0.000004 0.03 -173.87 |
|
421. D(C 34,C 31,C 30,C 42) -1.63 0.000004 0.09 -1.55 |
|
422. D(C 34,C 31,C 30,C 29) 174.11 -0.000018 0.05 174.16 |
|
423. D(C 32,C 31,C 30,C 42) 179.51 0.000030 0.10 179.62 |
|
424. D(C 32,C 31,C 30,C 29) -4.74 0.000008 0.07 -4.67 |
|
425. D(C 33,C 32,C 31,C 34) 171.50 0.000043 -0.13 171.37 |
|
426. D(C 33,C 32,C 31,C 30) -9.65 0.000018 -0.15 -9.80 |
|
427. D(C 5,C 32,C 31,C 34) -6.02 -0.000031 -0.21 -6.24 |
|
428. D(C 5,C 32,C 31,C 30) 172.83 -0.000056 -0.23 172.60 |
|
429. D(C 33,C 32,C 5,C 6) -175.76 -0.000010 0.01 -175.74 |
|
430. D(C 33,C 32,C 5,C 4) 6.59 -0.000000 0.10 6.69 |
|
431. D(C 31,C 32,C 5,C 6) 1.75 0.000065 0.09 1.84 |
|
432. D(C 31,C 32,C 5,C 4) -175.90 0.000075 0.18 -175.72 |
|
433. D(H 70,C 33,C 32,C 5) 83.81 0.000005 0.17 83.99 |
|
434. D(C 28,C 33,C 32,C 31) 22.16 -0.000043 0.11 22.26 |
|
435. D(C 28,C 33,C 32,C 5) -160.31 0.000033 0.18 -160.13 |
|
436. D(C 2,C 33,C 32,C 5) -32.16 -0.000005 0.13 -32.04 |
|
437. D(H 70,C 33,C 28,C 29) 94.81 0.000048 0.01 94.81 |
|
438. D(H 70,C 33,C 28,C 27) -78.92 0.000026 -0.01 -78.93 |
|
439. D(C 32,C 33,C 28,C 29) -21.80 0.000012 0.01 -21.79 |
|
440. D(C 32,C 33,C 28,C 27) 164.47 -0.000010 -0.01 164.46 |
|
441. D(C 2,C 33,C 28,C 29) -149.48 0.000089 0.03 -149.46 |
|
442. D(C 2,C 33,C 28,C 27) 36.79 0.000067 0.01 36.80 |
|
443. D(H 70,C 33,C 2,H 45) -172.71 0.000044 -0.28 -172.99 |
|
444. D(H 70,C 33,C 2,C 3) -55.39 -0.000016 -0.22 -55.61 |
|
445. D(H 70,C 33,C 2,C 1) 68.41 0.000012 -0.21 68.20 |
|
446. D(C 32,C 33,C 2,H 45) -56.94 0.000066 -0.25 -57.19 |
|
447. D(C 32,C 33,C 2,C 3) 60.38 0.000006 -0.19 60.19 |
|
448. D(C 2,C 33,C 32,C 31) 150.30 -0.000081 0.05 150.35 |
|
449. D(C 32,C 33,C 2,C 1) -175.82 0.000033 -0.18 -176.00 |
|
450. D(C 28,C 33,C 2,H 45) 72.56 -0.000003 -0.29 72.27 |
|
451. D(C 28,C 33,C 2,C 3) -170.12 -0.000063 -0.23 -170.35 |
|
452. D(H 70,C 33,C 32,C 31) -93.72 -0.000071 0.10 -93.62 |
|
453. D(C 28,C 33,C 2,C 1) -46.32 -0.000035 -0.22 -46.54 |
|
454. D(C 36,C 34,C 31,C 32) -174.92 -0.000018 0.06 -174.87 |
|
455. D(C 36,C 34,C 31,C 30) 6.21 0.000006 0.07 6.28 |
|
456. D(C 35,C 34,C 31,C 32) 4.47 0.000001 0.05 4.52 |
|
457. D(C 35,C 34,C 31,C 30) -174.40 0.000025 0.06 -174.34 |
|
458. D(C 10,C 35,C 34,C 31) -178.22 0.000041 0.03 -178.18 |
|
459. D(C 6,C 35,C 34,C 36) -179.34 0.000019 0.23 -179.11 |
|
460. D(C 6,C 35,C 34,C 31) 1.26 -0.000000 0.24 1.51 |
|
461. D(C 34,C 35,C 10,C 11) 5.23 -0.000032 -0.08 5.14 |
|
462. D(C 34,C 35,C 10,C 9) -175.39 -0.000037 -0.09 -175.48 |
|
463. D(C 6,C 35,C 10,C 11) -174.24 0.000011 -0.30 -174.54 |
|
464. D(C 6,C 35,C 10,C 9) 5.15 0.000006 -0.31 4.84 |
|
465. D(C 34,C 35,C 6,C 7) 175.71 0.000022 -0.53 175.18 |
|
466. D(C 34,C 35,C 6,C 5) -5.57 0.000025 -0.37 -5.94 |
|
467. D(C 10,C 35,C 6,C 7) -4.83 -0.000022 -0.32 -5.14 |
|
468. D(C 10,C 35,C 34,C 36) 1.18 0.000060 0.02 1.20 |
|
469. D(C 10,C 35,C 6,C 5) 173.89 -0.000018 -0.16 173.73 |
|
470. D(C 41,C 36,C 34,C 35) 174.14 -0.000035 -0.17 173.97 |
|
471. D(C 41,C 36,C 34,C 31) -6.47 -0.000016 -0.18 -6.65 |
|
472. D(C 37,C 36,C 34,C 35) -6.35 -0.000022 -0.12 -6.46 |
|
473. D(C 37,C 36,C 34,C 31) 173.05 -0.000003 -0.13 172.92 |
|
474. D(C 38,C 37,C 36,C 34) -179.89 -0.000062 0.34 -179.54 |
|
475. D(C 11,C 37,C 36,C 41) -175.26 -0.000042 0.32 -174.94 |
|
476. D(C 11,C 37,C 36,C 34) 5.23 -0.000055 0.26 5.49 |
|
477. D(C 38,C 37,C 11,C 12) 1.42 0.000053 -0.52 0.90 |
|
478. D(C 38,C 37,C 11,C 10) -173.65 0.000097 -0.40 -174.05 |
|
479. D(C 36,C 37,C 11,C 12) 176.24 0.000049 -0.44 175.80 |
|
480. D(C 38,C 37,C 36,C 41) -0.37 -0.000049 0.40 0.03 |
|
481. D(C 36,C 37,C 11,C 10) 1.17 0.000093 -0.32 0.84 |
|
482. D(C 39,C 38,C 37,C 36) -6.85 0.000037 -0.67 -7.52 |
|
483. D(C 39,C 38,C 37,C 11) 167.98 0.000029 -0.59 167.39 |
|
484. D(C 14,C 38,C 37,C 36) 174.31 0.000035 -0.75 173.56 |
|
485. D(C 14,C 38,C 37,C 11) -10.86 0.000027 -0.67 -11.53 |
|
486. D(C 39,C 38,C 14,C 15) -5.84 0.000005 -0.40 -6.23 |
|
487. D(C 39,C 38,C 14,C 13) 170.07 -0.000056 -0.15 169.92 |
|
488. D(C 37,C 38,C 14,C 15) 173.01 0.000007 -0.32 172.69 |
|
489. D(C 37,C 38,C 14,C 13) -11.08 -0.000054 -0.07 -11.15 |
|
490. D(C 40,C 39,C 38,C 14) -170.94 -0.000002 0.48 -170.46 |
|
491. D(C 17,C 39,C 38,C 37) -169.75 -0.000004 0.27 -169.48 |
|
492. D(C 17,C 39,C 38,C 14) 9.11 -0.000003 0.35 9.46 |
|
493. D(C 40,C 39,C 17,C 18) -8.59 0.000010 -0.26 -8.85 |
|
494. D(C 40,C 39,C 17,C 16) 174.50 0.000006 -0.21 174.29 |
|
495. D(C 38,C 39,C 17,C 18) 171.36 0.000011 -0.12 171.24 |
|
496. D(C 40,C 39,C 38,C 37) 10.20 -0.000003 0.41 10.60 |
|
497. D(C 38,C 39,C 17,C 16) -5.55 0.000007 -0.08 -5.63 |
|
498. D(C 41,C 40,C 20,C 21) -5.23 -0.000004 0.20 -5.04 |
|
499. D(C 41,C 40,C 20,C 19) 170.82 0.000005 0.07 170.89 |
|
500. D(C 39,C 40,C 20,C 21) 177.65 -0.000014 0.43 178.07 |
|
501. D(C 39,C 40,C 20,C 19) -6.30 -0.000005 0.30 -6.00 |
|
502. D(C 41,C 40,C 39,C 38) -6.34 -0.000026 0.13 -6.21 |
|
503. D(C 41,C 40,C 39,C 17) 173.61 -0.000025 0.27 173.88 |
|
504. D(C 20,C 40,C 39,C 38) 170.79 -0.000016 -0.10 170.69 |
|
505. D(C 20,C 40,C 39,C 17) -9.26 -0.000015 0.04 -9.23 |
|
506. D(C 42,C 41,C 40,C 39) -179.25 0.000026 -0.34 -179.59 |
|
507. D(C 42,C 41,C 40,C 20) 3.62 0.000015 -0.11 3.51 |
|
508. D(C 36,C 41,C 40,C 39) -0.87 0.000018 -0.40 -1.27 |
|
509. D(C 36,C 41,C 40,C 20) -178.01 0.000007 -0.17 -178.18 |
|
510. D(C 42,C 41,C 36,C 37) -177.39 0.000009 0.07 -177.31 |
|
511. D(C 42,C 41,C 36,C 34) 2.13 0.000022 0.13 2.26 |
|
512. D(C 40,C 41,C 36,C 37) 4.23 0.000019 0.13 4.36 |
|
513. D(C 40,C 41,C 36,C 34) -176.25 0.000032 0.19 -176.07 |
|
514. D(C 30,C 42,C 41,C 36) 2.45 -0.000013 0.03 2.48 |
|
515. D(C 22,C 42,C 41,C 40) 1.12 -0.000013 -0.06 1.06 |
|
516. D(C 22,C 42,C 41,C 36) -177.26 -0.000003 -0.00 -177.26 |
|
517. D(C 41,C 42,C 30,C 31) -2.69 0.000002 -0.14 -2.83 |
|
518. D(C 41,C 42,C 30,C 29) -178.46 0.000024 -0.11 -178.57 |
|
519. D(C 22,C 42,C 30,C 31) 177.02 -0.000008 -0.11 176.91 |
|
520. D(C 22,C 42,C 30,C 29) 1.25 0.000014 -0.07 1.17 |
|
521. D(C 41,C 42,C 22,C 23) 176.67 -0.000005 0.12 176.79 |
|
522. D(C 41,C 42,C 22,C 21) -4.27 0.000001 0.15 -4.12 |
|
523. D(C 30,C 42,C 22,C 23) -3.04 0.000005 0.09 -2.96 |
|
524. D(C 30,C 42,C 41,C 40) -179.17 -0.000023 -0.02 -179.19 |
|
525. D(C 30,C 42,C 22,C 21) 176.02 0.000011 0.11 176.14 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 65 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.977961 -2.644641 4.464148 |
|
C 5.844684 -2.138243 3.239917 |
|
C 6.961486 -1.382903 2.581631 |
|
C 6.952382 -1.494301 1.062441 |
|
C 8.017204 -0.579219 0.461988 |
|
C 9.322551 -0.530662 1.221444 |
|
C 10.400338 0.141134 0.653733 |
|
C 10.253316 0.817936 -0.680278 |
|
C 11.260113 1.948071 -0.828115 |
|
C 12.670971 1.414551 -0.637756 |
|
C 12.812246 0.741464 0.700268 |
|
C 14.034366 0.659717 1.318786 |
|
C 15.272757 1.232066 0.677560 |
|
C 16.543895 0.545900 1.165365 |
|
C 16.588217 0.484020 2.660113 |
|
C 17.747516 0.651818 3.375826 |
|
C 17.750339 0.518974 4.767034 |
|
C 16.618258 0.122674 5.435426 |
|
C 16.572348 0.006643 6.930991 |
|
C 15.705612 -1.174466 7.354100 |
|
C 14.354846 -1.123057 6.700655 |
|
C 13.240706 -1.588475 7.323832 |
|
C 11.984907 -1.659123 6.661761 |
|
C 10.840821 -2.100905 7.308935 |
|
C 9.622928 -2.217754 6.635130 |
|
C 8.444767 -2.663459 7.279177 |
|
C 7.276088 -2.790464 6.590489 |
|
C 7.213957 -2.497824 5.211568 |
|
C 8.352707 -2.065337 4.556014 |
|
C 9.564228 -1.902939 5.247355 |
|
C 10.714450 -1.414430 4.582393 |
|
C 10.627934 -0.970890 3.215728 |
|
C 9.442982 -1.101807 2.492035 |
|
C 8.312572 -1.908256 3.064737 |
|
C 11.756208 -0.371519 2.608425 |
|
C 11.649572 0.176782 1.308148 |
|
C 12.996712 -0.329881 3.292588 |
|
C 14.144018 0.129400 2.631572 |
|
C 15.392958 0.157372 3.330294 |
|
C 15.432910 -0.122041 4.710562 |
|
C 14.275103 -0.650564 5.357778 |
|
C 13.075423 -0.764159 4.648911 |
|
C 11.915606 -1.280930 5.287621 |
|
H 5.159130 -3.154849 4.951627 |
|
H 4.910425 -2.204273 2.700726 |
|
H 6.868600 -0.320344 2.855966 |
|
H 5.973655 -1.219971 0.661829 |
|
H 7.146665 -2.532587 0.781661 |
|
H 7.615730 0.440256 0.427290 |
|
H 8.211085 -0.885679 -0.568899 |
|
H 9.246166 1.221885 -0.790351 |
|
H 10.403960 0.084833 -1.480943 |
|
H 11.163054 2.411826 -1.812102 |
|
H 11.058652 2.710581 -0.071817 |
|
H 12.899282 0.696328 -1.433462 |
|
H 13.378334 2.240768 -0.719207 |
|
H 15.325276 2.301441 0.914215 |
|
H 15.220543 1.132009 -0.407394 |
|
H 16.560546 -0.481032 0.781978 |
|
H 17.423529 1.060144 0.772659 |
|
H 18.665995 0.900872 2.863188 |
|
H 18.660093 0.713595 5.317471 |
|
H 16.140394 0.929635 7.335037 |
|
H 17.580421 -0.094299 7.337786 |
|
H 16.196654 -2.103710 7.041657 |
|
H 15.601134 -1.204124 8.440413 |
|
H 13.295922 -1.941055 8.344901 |
|
H 10.890997 -2.365443 8.356180 |
|
H 8.493340 -2.906076 8.331214 |
|
H 6.378603 -3.127207 7.090318 |
|
H 8.421543 -2.933306 2.661129 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.296709 -4.997647 8.436017 |
|
1 C 6.0000 0 12.011 11.044852 -4.040694 6.122555 |
|
2 C 6.0000 0 12.011 13.155302 -2.613307 4.878575 |
|
3 C 6.0000 0 12.011 13.138099 -2.823821 2.007723 |
|
4 C 6.0000 0 12.011 15.150321 -1.094566 0.873031 |
|
5 C 6.0000 0 12.011 17.617067 -1.002806 2.308194 |
|
6 C 6.0000 0 12.011 19.653791 0.266705 1.235377 |
|
7 C 6.0000 0 12.011 19.375959 1.545675 -1.285540 |
|
8 C 6.0000 0 12.011 21.278530 3.681321 -1.564911 |
|
9 C 6.0000 0 12.011 23.944664 2.673113 -1.205183 |
|
10 C 6.0000 0 12.011 24.211635 1.401163 1.323314 |
|
11 C 6.0000 0 12.011 26.521108 1.246685 2.492145 |
|
12 C 6.0000 0 12.011 28.861328 2.328267 1.280403 |
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13 C 6.0000 0 12.011 31.263430 1.031601 2.202220 |
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14 C 6.0000 0 12.011 31.347187 0.914664 5.026885 |
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15 C 6.0000 0 12.011 33.537945 1.231758 6.379386 |
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16 C 6.0000 0 12.011 33.543280 0.980719 9.008389 |
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17 C 6.0000 0 12.011 31.403957 0.231821 10.271467 |
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18 C 6.0000 0 12.011 31.317198 0.012554 13.097674 |
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19 C 6.0000 0 12.011 29.679306 -2.219419 13.897236 |
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20 C 6.0000 0 12.011 27.126728 -2.122269 12.662403 |
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21 C 6.0000 0 12.011 25.021309 -3.001783 13.840037 |
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22 C 6.0000 0 12.011 22.648192 -3.135288 12.588904 |
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23 C 6.0000 0 12.011 20.486182 -3.970135 13.811885 |
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24 C 6.0000 0 12.011 18.184699 -4.190947 12.538578 |
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25 C 6.0000 0 12.011 15.958297 -5.033208 13.755651 |
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26 C 6.0000 0 12.011 13.749813 -5.273212 12.454219 |
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27 C 6.0000 0 12.011 13.632403 -4.720204 9.848437 |
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28 C 6.0000 0 12.011 15.784329 -3.902921 8.609619 |
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29 C 6.0000 0 12.011 18.073771 -3.596033 9.916064 |
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30 C 6.0000 0 12.011 20.247376 -2.672886 8.659467 |
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31 C 6.0000 0 12.011 20.083884 -1.834715 6.076845 |
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32 C 6.0000 0 12.011 17.844649 -2.082113 4.709264 |
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33 C 6.0000 0 12.011 15.708485 -3.606081 5.791513 |
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34 C 6.0000 0 12.011 22.216014 -0.702069 4.929209 |
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35 C 6.0000 0 12.011 22.014500 0.334070 2.472041 |
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36 C 6.0000 0 12.011 24.560226 -0.623385 6.222090 |
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37 C 6.0000 0 12.011 26.728321 0.244531 4.972951 |
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38 C 6.0000 0 12.011 29.088474 0.297390 6.293343 |
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39 C 6.0000 0 12.011 29.163973 -0.230624 8.901672 |
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40 C 6.0000 0 12.011 26.976036 -1.229387 10.124734 |
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41 C 6.0000 0 12.011 24.708969 -1.444052 8.785169 |
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42 C 6.0000 0 12.011 22.517231 -2.420608 9.992155 |
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43 H 1.0000 0 1.008 9.749342 -5.961801 9.357218 |
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44 H 1.0000 0 1.008 9.279358 -4.165473 5.103632 |
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45 H 1.0000 0 1.008 12.979773 -0.605363 5.396994 |
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46 H 1.0000 0 1.008 11.288572 -2.305412 1.250675 |
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47 H 1.0000 0 1.008 13.505239 -4.785896 1.477125 |
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48 H 1.0000 0 1.008 14.391645 0.831964 0.807460 |
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49 H 1.0000 0 1.008 15.516702 -1.673691 -1.075064 |
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50 H 1.0000 0 1.008 17.472721 2.309028 -1.493547 |
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51 H 1.0000 0 1.008 19.660635 0.160312 -2.798577 |
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52 H 1.0000 0 1.008 21.095114 4.557691 -3.424377 |
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53 H 1.0000 0 1.008 20.897823 5.122255 -0.135714 |
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54 H 1.0000 0 1.008 24.376111 1.315870 -2.708851 |
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55 H 1.0000 0 1.008 25.281386 4.234437 -1.359104 |
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56 H 1.0000 0 1.008 28.960574 4.349093 1.727616 |
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57 H 1.0000 0 1.008 28.762657 2.139187 -0.769864 |
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58 H 1.0000 0 1.008 31.294897 -0.909019 1.477725 |
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59 H 1.0000 0 1.008 32.925698 2.003382 1.460115 |
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60 H 1.0000 0 1.008 35.273619 1.702401 5.410641 |
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61 H 1.0000 0 1.008 35.262466 1.348500 10.048565 |
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62 H 1.0000 0 1.008 30.500924 1.756756 13.861212 |
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63 H 1.0000 0 1.008 33.222181 -0.178199 13.866406 |
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64 H 1.0000 0 1.008 30.607241 -3.975436 13.306803 |
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65 H 1.0000 0 1.008 29.481870 -2.275465 15.950070 |
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66 H 1.0000 0 1.008 25.125651 -3.668062 15.769577 |
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67 H 1.0000 0 1.008 20.581001 -4.470040 15.790892 |
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68 H 1.0000 0 1.008 16.050087 -5.491688 15.743712 |
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69 H 1.0000 0 1.008 12.053813 -5.909565 13.398760 |
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70 H 1.0000 0 1.008 15.914411 -5.543146 5.028805 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:42:05.371 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.71193163080304 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.5170299 -0.108517E+03 0.491E-02 1.50 0.0 T |
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2 -108.5170302 -0.334139E-06 0.290E-02 1.50 1.0 T |
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3 -108.5170292 0.960431E-06 0.369E-03 1.50 3.2 T |
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4 -108.5170304 -0.115667E-05 0.823E-04 1.50 14.4 T |
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5 -108.5170304 -0.691973E-08 0.506E-04 1.50 23.4 T |
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6 -108.5170304 -0.851482E-08 0.215E-04 1.50 55.3 T |
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|
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*** convergence criteria satisfied after 6 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6501299 -17.6909 |
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... ... ... ... |
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94 2.0000 -0.3842312 -10.4555 |
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95 2.0000 -0.3828282 -10.4173 |
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96 2.0000 -0.3815274 -10.3819 |
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97 2.0000 -0.3745201 -10.1912 |
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98 2.0000 -0.3672517 -9.9934 |
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99 2.0000 -0.3631400 -9.8815 |
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100 2.0000 -0.3346490 -9.1063 (HOMO) |
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101 -0.2793892 -7.6026 (LUMO) |
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102 -0.2451822 -6.6717 |
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103 -0.2396710 -6.5218 |
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104 -0.2283087 -6.2126 |
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105 -0.2187855 -5.9535 |
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... ... ... |
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200 0.7626113 20.7517 |
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------------------------------------------------------------- |
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HL-Gap 0.0552598 Eh 1.5037 eV |
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Fermi-level -0.3070191 Eh -8.3544 eV |
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SCC (total) 0 d, 0 h, 0 min, 0.138 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.459%) |
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Dispersion ... 0 min, 0.002 sec ( 1.111%) |
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classical contributions ... 0 min, 0.000 sec ( 0.275%) |
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integral evaluation ... 0 min, 0.021 sec ( 15.027%) |
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iterations ... 0 min, 0.038 sec ( 27.577%) |
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molecular gradient ... 0 min, 0.076 sec ( 54.740%) |
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printout ... 0 min, 0.001 sec ( 0.800%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.584568893167 Eh :: |
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:: gradient norm 0.001514142574 Eh/a0 :: |
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:: HOMO-LUMO gap 1.503695122352 eV :: |
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::.................................................:: |
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:: SCC energy -108.517030401812 Eh :: |
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:: -> isotropic ES 0.005508888015 Eh :: |
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:: -> anisotropic ES 0.011816082276 Eh :: |
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:: -> anisotropic XC 0.046771299383 Eh :: |
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:: -> dispersion -0.113173490618 Eh :: |
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:: repulsion energy 1.932701937358 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.584568893167 Eh | |
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| GRADIENT NORM 0.001514142574 Eh/α | |
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| HOMO-LUMO GAP 1.503695122352 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:42:05.539 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.168 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.167 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.139 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.138 sec |
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* ratio c/w: 0.995 speedup |
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|
|
|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.584568893170 |
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------------------------- -------------------- |
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
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Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
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Current Energy .... -106.584568893 Eh |
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Current gradient norm .... 0.001514143 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.999416299 |
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Lowest eigenvalues of augmented Hessian: |
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-0.000019453 0.002690582 0.006706978 0.014130130 0.015341311 |
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Length of the computed step .... 0.034182245 |
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The final length of the internal step .... 0.034182245 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0014918355 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0068976215 RMS(Int)= 0.0014905389 |
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Iter 1: RMS(Cart)= 0.0000163905 RMS(Int)= 0.0000064377 |
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Iter 2: RMS(Cart)= 0.0000000930 RMS(Int)= 0.0000000431 |
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done |
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Storing new coordinates .... done |
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|
|
.--------------------. |
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----------------------|Geometry convergence|------------------------- |
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Item value Tolerance Converged |
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--------------------------------------------------------------------- |
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Energy change -0.0000874377 0.0000050000 NO |
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RMS gradient 0.0000447342 0.0001000000 YES |
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MAX gradient 0.0002283373 0.0003000000 YES |
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RMS step 0.0014918355 0.0020000000 YES |
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MAX step 0.0087318916 0.0040000000 NO |
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........................................................ |
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Max(Bonds) 0.0002 Max(Angles) 0.08 |
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Max(Dihed) 0.50 Max(Improp) 0.00 |
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--------------------------------------------------------------------- |
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|
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The optimization has not yet converged - more geometry cycles are needed |
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|
|
|
|
--------------------------------------------------------------------------- |
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Redundant Internal Coordinates |
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(Angstroem and degrees) |
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|
|
Definition Value dE/dq Step New-Value |
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---------------------------------------------------------------------------- |
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1. B(C 1,C 0) 1.3315 -0.000016 0.0000 1.3316 |
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2. B(C 2,C 1) 1.5004 -0.000001 0.0000 1.5004 |
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3. B(C 3,C 2) 1.5233 0.000011 0.0000 1.5233 |
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4. B(C 4,C 3) 1.5270 0.000080 -0.0001 1.5270 |
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5. B(C 5,C 4) 1.5110 -0.000034 0.0000 1.5110 |
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6. B(C 6,C 5) 1.3911 0.000086 -0.0001 1.3910 |
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7. B(C 7,C 6) 1.5031 -0.000019 -0.0000 1.5031 |
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8. B(C 8,C 7) 1.5208 0.000013 -0.0000 1.5207 |
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9. B(C 9,C 8) 1.5203 0.000058 -0.0000 1.5203 |
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10. B(C 10,C 9) 1.5044 -0.000005 0.0001 1.5045 |
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11. B(C 11,C 10) 1.3722 -0.000029 0.0001 1.3722 |
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12. B(C 12,C 11) 1.5074 -0.000114 0.0001 1.5076 |
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13. B(C 13,C 12) 1.5247 -0.000139 0.0002 1.5249 |
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14. B(C 14,C 13) 1.4967 -0.000009 0.0001 1.4968 |
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15. B(C 15,C 14) 1.3727 -0.000041 0.0000 1.3727 |
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16. B(C 16,C 15) 1.3975 0.000081 -0.0001 1.3975 |
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17. B(C 17,C 16) 1.3731 0.000052 -0.0000 1.3731 |
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18. B(C 18,C 17) 1.5008 0.000008 -0.0000 1.5007 |
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19. B(C 19,C 18) 1.5249 0.000049 -0.0001 1.5248 |
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20. B(C 20,C 19) 1.5014 0.000027 -0.0000 1.5014 |
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21. B(C 21,C 20) 1.3588 0.000017 0.0000 1.3588 |
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22. B(C 22,C 21) 1.4214 0.000036 -0.0001 1.4213 |
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23. B(C 23,C 22) 1.3867 -0.000011 0.0001 1.3868 |
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24. B(C 24,C 23) 1.3968 0.000010 0.0000 1.3968 |
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25. B(C 25,C 24) 1.4147 0.000015 0.0000 1.4148 |
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26. B(C 26,C 25) 1.3624 0.000006 0.0000 1.3625 |
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27. B(C 27,C 26) 1.4110 -0.000025 0.0000 1.4110 |
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28. B(C 27,C 0) 1.4519 0.000032 0.0000 1.4519 |
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29. B(C 28,C 27) 1.3833 0.000044 -0.0001 1.3833 |
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30. B(C 29,C 28) 1.4043 -0.000013 0.0000 1.4043 |
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31. B(C 29,C 24) 1.4242 -0.000026 -0.0000 1.4242 |
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32. B(C 30,C 29) 1.4156 0.000028 -0.0000 1.4155 |
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33. B(C 31,C 30) 1.4394 -0.000068 0.0000 1.4394 |
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34. B(C 32,C 31) 1.3946 -0.000000 -0.0001 1.3945 |
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35. B(C 32,C 5) 1.3983 -0.000116 0.0000 1.3983 |
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36. B(C 33,C 32) 1.5021 0.000005 -0.0001 1.5019 |
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37. B(C 33,C 28) 1.5001 -0.000074 -0.0000 1.5001 |
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38. B(C 33,C 2) 1.5280 0.000015 -0.0001 1.5279 |
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39. B(C 34,C 31) 1.4146 0.000090 -0.0001 1.4145 |
|
40. B(C 35,C 34) 1.4152 -0.000008 -0.0000 1.4151 |
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41. B(C 35,C 10) 1.4284 0.000007 -0.0000 1.4283 |
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42. B(C 35,C 6) 1.4107 -0.000228 0.0002 1.4109 |
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43. B(C 36,C 34) 1.4173 -0.000044 0.0000 1.4173 |
|
44. B(C 37,C 36) 1.4015 -0.000030 0.0000 1.4015 |
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45. B(C 37,C 11) 1.4201 -0.000153 0.0002 1.4203 |
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46. B(C 38,C 37) 1.4314 -0.000067 0.0001 1.4315 |
|
47. B(C 38,C 14) 1.4087 0.000091 -0.0000 1.4087 |
|
48. B(C 39,C 38) 1.4088 -0.000068 0.0001 1.4089 |
|
49. B(C 39,C 17) 1.4108 0.000009 -0.0000 1.4108 |
|
50. B(C 40,C 39) 1.4278 0.000029 0.0000 1.4279 |
|
51. B(C 40,C 20) 1.4258 -0.000008 0.0000 1.4258 |
|
52. B(C 41,C 40) 1.3981 0.000085 -0.0001 1.3980 |
|
53. B(C 41,C 36) 1.4263 -0.000035 0.0001 1.4264 |
|
54. B(C 42,C 41) 1.4213 -0.000043 0.0001 1.4214 |
|
55. B(C 42,C 30) 1.3993 0.000039 -0.0001 1.3992 |
|
56. B(C 42,C 22) 1.4269 -0.000004 -0.0000 1.4269 |
|
57. B(H 43,C 0) 1.0809 -0.000000 0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0807 0.000002 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 0.000000 -0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0925 -0.000014 0.0000 1.0926 |
|
61. B(H 47,C 3) 1.0930 0.000014 -0.0000 1.0930 |
|
62. B(H 48,C 4) 1.0962 -0.000003 0.0001 1.0963 |
|
63. B(H 49,C 4) 1.0928 -0.000018 0.0000 1.0928 |
|
64. B(H 50,C 7) 1.0907 0.000007 -0.0000 1.0907 |
|
65. B(H 51,C 7) 1.0960 0.000015 -0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000003 -0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 -0.000006 0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0907 0.000013 -0.0000 1.0907 |
|
70. B(H 56,C 12) 1.0965 -0.000013 0.0000 1.0965 |
|
71. B(H 57,C 12) 1.0908 0.000099 -0.0002 1.0906 |
|
72. B(H 58,C 13) 1.0963 0.000002 -0.0000 1.0963 |
|
73. B(H 59,C 13) 1.0920 0.000046 -0.0001 1.0919 |
|
74. B(H 60,C 15) 1.0809 -0.000000 -0.0000 1.0809 |
|
75. B(H 61,C 16) 1.0810 -0.000002 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0962 -0.000009 0.0000 1.0963 |
|
77. B(H 63,C 18) 1.0917 -0.000004 0.0000 1.0917 |
|
78. B(H 64,C 19) 1.0965 -0.000005 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917 |
|
80. B(H 66,C 21) 1.0816 -0.000003 0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 0.000004 -0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0807 -0.000003 0.0000 1.0807 |
|
83. B(H 69,C 26) 1.0811 0.000006 -0.0000 1.0811 |
|
84. B(H 70,C 33) 1.1070 -0.000018 0.0001 1.1071 |
|
85. A(C 1,C 0,C 27) 121.34 -0.000015 0.01 121.34 |
|
86. A(C 27,C 0,H 43) 117.42 0.000020 -0.00 117.41 |
|
87. A(C 1,C 0,H 43) 121.22 -0.000005 -0.00 121.22 |
|
88. A(C 0,C 1,C 2) 121.36 0.000027 -0.01 121.34 |
|
89. A(C 0,C 1,H 44) 121.47 0.000006 0.00 121.47 |
|
90. A(C 2,C 1,H 44) 117.09 -0.000033 0.01 117.10 |
|
91. A(C 33,C 2,H 45) 109.12 -0.000014 0.01 109.13 |
|
92. A(C 3,C 2,C 33) 107.18 0.000039 -0.02 107.17 |
|
93. A(C 1,C 2,H 45) 108.28 0.000043 -0.02 108.26 |
|
94. A(C 1,C 2,C 33) 110.26 -0.000038 -0.02 110.25 |
|
95. A(C 1,C 2,C 3) 113.35 0.000008 0.03 113.38 |
|
96. A(C 3,C 2,H 45) 108.57 -0.000041 0.01 108.58 |
|
97. A(C 2,C 3,C 4) 110.13 0.000016 -0.02 110.11 |
|
98. A(C 4,C 3,H 46) 109.27 0.000005 -0.01 109.26 |
|
99. A(C 2,C 3,H 47) 108.94 -0.000052 0.01 108.95 |
|
100. A(C 4,C 3,H 47) 110.14 0.000005 0.01 110.15 |
|
101. A(C 2,C 3,H 46) 110.65 0.000012 0.02 110.67 |
|
102. A(H 46,C 3,H 47) 107.67 0.000013 -0.00 107.67 |
|
103. A(C 3,C 4,H 48) 108.32 -0.000040 0.01 108.33 |
|
104. A(C 3,C 4,H 49) 109.06 0.000140 -0.01 109.05 |
|
105. A(C 5,C 4,H 48) 107.60 0.000063 -0.02 107.59 |
|
106. A(C 3,C 4,C 5) 115.09 -0.000103 -0.01 115.08 |
|
107. A(H 48,C 4,H 49) 107.21 0.000007 -0.01 107.20 |
|
108. A(C 5,C 4,H 49) 109.26 -0.000062 0.04 109.30 |
|
109. A(C 4,C 5,C 6) 118.67 -0.000100 0.04 118.71 |
|
110. A(C 4,C 5,C 32) 121.20 0.000135 -0.04 121.16 |
|
111. A(C 6,C 5,C 32) 120.09 -0.000035 -0.00 120.09 |
|
112. A(C 7,C 6,C 35) 119.14 0.000087 -0.04 119.10 |
|
113. A(C 5,C 6,C 35) 120.60 0.000065 -0.01 120.59 |
|
114. A(C 5,C 6,C 7) 120.26 -0.000152 0.04 120.29 |
|
115. A(C 6,C 7,H 51) 109.50 0.000051 -0.00 109.49 |
|
116. A(C 8,C 7,H 50) 109.04 0.000053 0.02 109.06 |
|
117. A(C 6,C 7,H 50) 110.28 0.000006 0.02 110.30 |
|
118. A(C 6,C 7,C 8) 110.86 -0.000083 -0.04 110.82 |
|
119. A(H 50,C 7,H 51) 107.51 -0.000003 0.00 107.52 |
|
120. A(C 8,C 7,H 51) 109.58 -0.000022 -0.00 109.58 |
|
121. A(C 7,C 8,C 9) 109.96 0.000084 -0.04 109.92 |
|
122. A(C 9,C 8,H 52) 110.14 0.000006 0.01 110.15 |
|
123. A(C 7,C 8,H 52) 110.14 -0.000051 0.02 110.16 |
|
124. A(C 9,C 8,H 53) 109.23 -0.000071 0.02 109.24 |
|
125. A(H 52,C 8,H 53) 108.11 0.000039 -0.01 108.11 |
|
126. A(C 7,C 8,H 53) 109.22 -0.000009 0.00 109.23 |
|
127. A(C 8,C 9,H 55) 109.07 0.000049 0.00 109.07 |
|
128. A(C 10,C 9,H 55) 110.15 -0.000004 0.01 110.16 |
|
129. A(C 8,C 9,C 10) 110.82 -0.000073 0.00 110.83 |
|
130. A(C 10,C 9,H 54) 109.45 0.000025 -0.00 109.44 |
|
131. A(C 8,C 9,H 54) 109.41 0.000003 -0.00 109.41 |
|
132. A(H 54,C 9,H 55) 107.88 0.000001 -0.01 107.88 |
|
133. A(C 11,C 10,C 35) 120.64 -0.000044 -0.00 120.64 |
|
134. A(C 9,C 10,C 35) 118.62 -0.000008 -0.01 118.60 |
|
135. A(C 9,C 10,C 11) 120.74 0.000053 0.01 120.76 |
|
136. A(C 10,C 11,C 37) 120.51 0.000094 0.00 120.52 |
|
137. A(C 12,C 11,C 37) 118.14 0.000080 -0.04 118.10 |
|
138. A(C 10,C 11,C 12) 121.15 -0.000177 0.04 121.20 |
|
139. A(H 56,C 12,H 57) 107.84 -0.000049 0.02 107.87 |
|
140. A(C 13,C 12,H 57) 108.47 0.000003 0.06 108.54 |
|
141. A(C 11,C 12,C 13) 112.21 -0.000093 -0.02 112.19 |
|
142. A(C 11,C 12,H 57) 110.42 -0.000044 0.06 110.49 |
|
143. A(C 13,C 12,H 56) 109.26 0.000034 -0.05 109.21 |
|
144. A(C 11,C 12,H 56) 108.53 0.000150 -0.08 108.45 |
|
145. A(C 12,C 13,C 14) 111.27 0.000070 -0.04 111.23 |
|
146. A(H 58,C 13,H 59) 107.65 -0.000006 0.02 107.67 |
|
147. A(C 12,C 13,H 59) 110.16 -0.000126 0.05 110.21 |
|
148. A(C 14,C 13,H 59) 110.78 0.000043 -0.00 110.78 |
|
149. A(C 14,C 13,H 58) 108.06 -0.000015 -0.01 108.05 |
|
150. A(C 12,C 13,H 58) 108.81 0.000034 -0.02 108.79 |
|
151. A(C 13,C 14,C 15) 122.73 0.000129 -0.01 122.72 |
|
152. A(C 15,C 14,C 38) 119.79 -0.000008 0.00 119.79 |
|
153. A(C 13,C 14,C 38) 117.36 -0.000124 0.02 117.38 |
|
154. A(C 14,C 15,C 16) 120.60 -0.000030 0.00 120.61 |
|
155. A(C 16,C 15,H 60) 119.49 0.000005 0.00 119.49 |
|
156. A(C 14,C 15,H 60) 119.90 0.000025 -0.00 119.90 |
|
157. A(C 15,C 16,H 61) 119.44 -0.000002 -0.00 119.44 |
|
158. A(C 17,C 16,H 61) 119.87 -0.000009 0.00 119.87 |
|
159. A(C 15,C 16,C 17) 120.69 0.000011 0.00 120.69 |
|
160. A(C 18,C 17,C 39) 118.22 -0.000013 0.01 118.23 |
|
161. A(C 16,C 17,C 39) 119.52 -0.000002 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 122.18 0.000015 -0.01 122.17 |
|
163. A(C 19,C 18,H 62) 109.02 -0.000016 -0.00 109.02 |
|
164. A(C 19,C 18,H 63) 110.48 0.000006 -0.00 110.47 |
|
165. A(H 62,C 18,H 63) 107.72 0.000007 -0.01 107.71 |
|
166. A(C 17,C 18,H 63) 110.50 -0.000012 0.00 110.50 |
|
167. A(C 17,C 18,H 62) 108.32 0.000021 -0.01 108.30 |
|
168. A(C 17,C 18,C 19) 110.72 -0.000005 0.02 110.74 |
|
169. A(C 20,C 19,H 65) 110.36 -0.000008 -0.00 110.36 |
|
170. A(C 20,C 19,H 64) 107.93 0.000018 -0.01 107.93 |
|
171. A(C 18,C 19,C 20) 111.35 0.000005 0.01 111.37 |
|
172. A(C 18,C 19,H 64) 108.83 -0.000032 0.01 108.85 |
|
173. A(H 64,C 19,H 65) 107.66 0.000011 -0.01 107.65 |
|
174. A(C 18,C 19,H 65) 110.58 0.000006 -0.01 110.57 |
|
175. A(C 19,C 20,C 21) 121.76 0.000016 -0.01 121.75 |
|
176. A(C 21,C 20,C 40) 119.97 0.000008 0.00 119.97 |
|
177. A(C 19,C 20,C 40) 118.14 -0.000023 0.01 118.15 |
|
178. A(C 20,C 21,C 22) 121.86 0.000001 0.00 121.86 |
|
179. A(C 22,C 21,H 66) 117.94 0.000002 0.00 117.94 |
|
180. A(C 20,C 21,H 66) 120.18 -0.000003 -0.00 120.18 |
|
181. A(C 21,C 22,C 23) 121.83 0.000012 0.01 121.83 |
|
182. A(C 23,C 22,C 42) 119.59 0.000003 -0.00 119.59 |
|
183. A(C 21,C 22,C 42) 118.57 -0.000015 -0.00 118.57 |
|
184. A(C 22,C 23,C 24) 121.39 0.000025 -0.00 121.39 |
|
185. A(C 24,C 23,H 67) 119.16 -0.000015 0.00 119.16 |
|
186. A(C 22,C 23,H 67) 119.45 -0.000010 0.00 119.45 |
|
187. A(C 23,C 24,C 29) 119.18 -0.000008 -0.00 119.17 |
|
188. A(C 23,C 24,C 25) 122.20 0.000043 0.00 122.20 |
|
189. A(C 25,C 24,C 29) 118.61 -0.000035 -0.00 118.61 |
|
190. A(C 24,C 25,C 26) 120.90 -0.000025 0.01 120.91 |
|
191. A(C 26,C 25,H 68) 120.64 0.000005 -0.00 120.64 |
|
192. A(C 24,C 25,H 68) 118.45 0.000021 -0.00 118.45 |
|
193. A(C 25,C 26,C 27) 120.83 0.000046 -0.00 120.82 |
|
194. A(C 27,C 26,H 69) 118.68 -0.000011 0.00 118.68 |
|
195. A(C 25,C 26,H 69) 120.49 -0.000036 0.00 120.50 |
|
196. A(C 26,C 27,C 28) 119.45 -0.000007 -0.01 119.45 |
|
197. A(C 0,C 27,C 28) 119.24 -0.000017 -0.01 119.23 |
|
198. A(C 0,C 27,C 26) 121.31 0.000025 0.01 121.32 |
|
199. A(C 29,C 28,C 33) 120.03 0.000078 -0.03 120.00 |
|
200. A(C 27,C 28,C 33) 118.81 -0.000013 0.01 118.81 |
|
201. A(C 27,C 28,C 29) 120.87 -0.000062 0.01 120.88 |
|
202. A(C 28,C 29,C 30) 120.64 -0.000074 0.01 120.65 |
|
203. A(C 24,C 29,C 30) 120.03 -0.000010 0.00 120.04 |
|
204. A(C 24,C 29,C 28) 119.32 0.000083 -0.01 119.31 |
|
205. A(C 31,C 30,C 42) 120.05 -0.000045 0.00 120.05 |
|
206. A(C 29,C 30,C 42) 119.58 0.000020 0.00 119.58 |
|
207. A(C 29,C 30,C 31) 120.23 0.000023 0.00 120.23 |
|
208. A(C 32,C 31,C 34) 119.65 -0.000046 0.01 119.66 |
|
209. A(C 30,C 31,C 34) 119.36 0.000028 0.00 119.36 |
|
210. A(C 30,C 31,C 32) 120.99 0.000017 -0.01 120.97 |
|
211. A(C 31,C 32,C 33) 119.47 -0.000011 -0.00 119.47 |
|
212. A(C 5,C 32,C 33) 120.06 -0.000010 0.01 120.07 |
|
213. A(C 5,C 32,C 31) 120.42 0.000024 -0.00 120.42 |
|
214. A(C 28,C 33,C 32) 114.53 -0.000024 0.00 114.53 |
|
215. A(C 2,C 33,C 32) 111.12 -0.000059 0.03 111.15 |
|
216. A(C 2,C 33,C 28) 111.96 0.000021 0.01 111.97 |
|
217. A(C 32,C 33,H 70) 106.50 0.000026 -0.02 106.48 |
|
218. A(C 28,C 33,H 70) 105.24 0.000015 -0.02 105.22 |
|
219. A(C 2,C 33,H 70) 106.87 0.000030 -0.01 106.86 |
|
220. A(C 35,C 34,C 36) 119.88 0.000001 0.00 119.88 |
|
221. A(C 31,C 34,C 36) 120.22 -0.000001 -0.00 120.22 |
|
222. A(C 31,C 34,C 35) 119.90 -0.000001 -0.00 119.90 |
|
223. A(C 10,C 35,C 34) 118.87 -0.000030 0.01 118.89 |
|
224. A(C 6,C 35,C 34) 118.89 -0.000009 -0.01 118.88 |
|
225. A(C 6,C 35,C 10) 122.23 0.000039 0.00 122.23 |
|
226. A(C 37,C 36,C 41) 120.21 0.000015 0.00 120.21 |
|
227. A(C 34,C 36,C 41) 119.89 -0.000046 0.01 119.90 |
|
228. A(C 34,C 36,C 37) 119.90 0.000031 -0.01 119.89 |
|
229. A(C 36,C 37,C 38) 119.37 0.000045 -0.01 119.36 |
|
230. A(C 11,C 37,C 38) 120.75 0.000008 -0.00 120.75 |
|
231. A(C 11,C 37,C 36) 119.68 -0.000053 0.01 119.70 |
|
232. A(C 37,C 38,C 39) 119.94 -0.000016 0.00 119.95 |
|
233. A(C 14,C 38,C 39) 119.21 0.000042 -0.00 119.21 |
|
234. A(C 14,C 38,C 37) 120.84 -0.000026 -0.00 120.84 |
|
235. A(C 38,C 39,C 40) 119.64 0.000009 0.00 119.64 |
|
236. A(C 17,C 39,C 40) 120.84 0.000006 -0.00 120.84 |
|
237. A(C 17,C 39,C 38) 119.52 -0.000015 -0.00 119.52 |
|
238. A(C 39,C 40,C 41) 119.74 -0.000000 -0.00 119.74 |
|
239. A(C 20,C 40,C 41) 119.91 -0.000016 -0.00 119.90 |
|
240. A(C 20,C 40,C 39) 120.28 0.000016 0.00 120.28 |
|
241. A(C 40,C 41,C 42) 120.13 -0.000006 -0.00 120.12 |
|
242. A(C 36,C 41,C 42) 119.54 0.000062 -0.01 119.53 |
|
243. A(C 36,C 41,C 40) 120.32 -0.000056 0.01 120.32 |
|
244. A(C 30,C 42,C 41) 120.58 -0.000001 0.00 120.58 |
|
245. A(C 22,C 42,C 41) 119.31 0.000029 0.00 119.31 |
|
246. A(C 22,C 42,C 30) 120.12 -0.000029 -0.00 120.12 |
|
247. D(C 2,C 1,C 0,C 27) -0.52 0.000037 -0.09 -0.61 |
|
248. D(H 44,C 1,C 0,C 27) -176.98 0.000038 -0.07 -177.05 |
|
249. D(H 44,C 1,C 0,H 43) 1.12 0.000003 -0.01 1.11 |
|
250. D(C 2,C 1,C 0,H 43) 177.58 0.000002 -0.02 177.55 |
|
251. D(C 3,C 2,C 1,H 44) -32.73 0.000011 0.05 -32.67 |
|
252. D(C 33,C 2,C 1,C 0) 30.51 -0.000019 0.08 30.59 |
|
253. D(C 33,C 2,C 1,H 44) -152.89 -0.000018 0.07 -152.82 |
|
254. D(H 45,C 2,C 1,H 44) 87.80 -0.000005 0.07 87.87 |
|
255. D(H 45,C 2,C 1,C 0) -88.81 -0.000005 0.09 -88.72 |
|
256. D(C 3,C 2,C 1,C 0) 150.67 0.000010 0.07 150.74 |
|
257. D(H 46,C 3,C 2,C 33) 174.71 -0.000023 -0.01 174.69 |
|
258. D(C 4,C 3,C 2,C 33) -64.38 0.000002 -0.02 -64.40 |
|
259. D(C 4,C 3,C 2,C 1) 173.73 0.000017 -0.01 173.72 |
|
260. D(H 47,C 3,C 2,C 33) 56.52 -0.000014 -0.03 56.49 |
|
261. D(H 46,C 3,C 2,C 1) 52.81 -0.000008 0.00 52.81 |
|
262. D(H 47,C 3,C 2,H 45) 174.27 -0.000031 -0.02 174.25 |
|
263. D(C 4,C 3,C 2,H 45) 53.37 -0.000015 -0.01 53.36 |
|
264. D(H 47,C 3,C 2,C 1) -65.37 0.000001 -0.01 -65.39 |
|
265. D(H 46,C 3,C 2,H 45) -67.55 -0.000040 -0.00 -67.55 |
|
266. D(H 48,C 4,C 3,C 2) -80.80 -0.000070 0.18 -80.62 |
|
267. D(C 5,C 4,C 3,C 2) 39.65 -0.000086 0.16 39.81 |
|
268. D(H 48,C 4,C 3,H 47) 159.02 -0.000019 0.19 159.20 |
|
269. D(H 49,C 4,C 3,C 2) 162.82 -0.000132 0.20 163.02 |
|
270. D(H 49,C 4,C 3,H 46) -75.44 -0.000103 0.20 -75.24 |
|
271. D(H 49,C 4,C 3,H 47) 42.65 -0.000081 0.20 42.85 |
|
272. D(C 5,C 4,C 3,H 46) 161.39 -0.000058 0.16 161.55 |
|
273. D(C 5,C 4,C 3,H 47) -80.53 -0.000035 0.16 -80.37 |
|
274. D(H 48,C 4,C 3,H 46) 40.94 -0.000042 0.18 41.12 |
|
275. D(C 6,C 5,C 4,H 48) -67.25 0.000004 -0.13 -67.39 |
|
276. D(C 6,C 5,C 4,H 49) 48.83 0.000014 -0.13 48.70 |
|
277. D(C 6,C 5,C 4,C 3) 171.90 0.000076 -0.12 171.78 |
|
278. D(C 32,C 5,C 4,H 48) 110.35 -0.000006 -0.20 110.15 |
|
279. D(C 32,C 5,C 4,H 49) -133.56 0.000003 -0.20 -133.76 |
|
280. D(C 32,C 5,C 4,C 3) -10.50 0.000065 -0.19 -10.68 |
|
281. D(C 35,C 6,C 5,C 4) -178.04 -0.000034 -0.03 -178.07 |
|
282. D(C 35,C 6,C 5,C 32) 4.33 -0.000028 0.03 4.36 |
|
283. D(C 7,C 6,C 5,C 4) 0.83 -0.000022 -0.02 0.81 |
|
284. D(C 7,C 6,C 5,C 32) -176.80 -0.000016 0.04 -176.76 |
|
285. D(H 51,C 7,C 6,C 35) 94.99 0.000059 -0.21 94.78 |
|
286. D(H 50,C 7,C 6,C 5) 34.21 0.000078 -0.21 34.01 |
|
287. D(C 8,C 7,C 6,C 35) -26.03 0.000105 -0.18 -26.21 |
|
288. D(C 8,C 7,C 6,C 5) 155.08 0.000094 -0.19 154.89 |
|
289. D(H 51,C 7,C 6,C 5) -83.90 0.000048 -0.22 -84.12 |
|
290. D(H 50,C 7,C 6,C 35) -146.90 0.000090 -0.20 -147.10 |
|
291. D(H 53,C 8,C 7,H 51) 175.94 -0.000025 0.17 176.10 |
|
292. D(H 53,C 8,C 7,H 50) 58.51 -0.000040 0.15 58.66 |
|
293. D(H 52,C 8,C 7,H 51) 57.34 -0.000038 0.16 57.50 |
|
294. D(H 52,C 8,C 7,C 6) 178.31 -0.000042 0.13 178.44 |
|
295. D(H 52,C 8,C 7,H 50) -60.08 -0.000052 0.14 -59.94 |
|
296. D(C 9,C 8,C 7,H 51) -64.22 -0.000066 0.16 -64.05 |
|
297. D(H 53,C 8,C 7,C 6) -63.09 -0.000029 0.14 -62.96 |
|
298. D(C 9,C 8,C 7,H 50) 178.36 -0.000081 0.15 178.50 |
|
299. D(C 9,C 8,C 7,C 6) 56.75 -0.000071 0.13 56.89 |
|
300. D(H 55,C 9,C 8,H 53) -58.60 0.000023 -0.05 -58.65 |
|
301. D(H 55,C 9,C 8,C 7) -178.45 0.000026 -0.04 -178.48 |
|
302. D(H 55,C 9,C 8,H 52) 59.99 0.000032 -0.04 59.95 |
|
303. D(H 54,C 9,C 8,H 52) -57.80 0.000000 -0.03 -57.83 |
|
304. D(H 54,C 9,C 8,H 53) -176.40 -0.000009 -0.04 -176.43 |
|
305. D(C 10,C 9,C 8,H 53) 62.82 0.000004 -0.03 62.79 |
|
306. D(H 54,C 9,C 8,C 7) 63.76 -0.000005 -0.02 63.73 |
|
307. D(C 10,C 9,C 8,H 52) -178.59 0.000013 -0.02 -178.61 |
|
308. D(C 10,C 9,C 8,C 7) -57.03 0.000008 -0.02 -57.04 |
|
309. D(C 11,C 10,C 9,C 8) -154.02 -0.000015 0.01 -154.00 |
|
310. D(C 11,C 10,C 9,H 54) 85.22 0.000012 0.02 85.24 |
|
311. D(C 35,C 10,C 9,H 55) 147.39 0.000009 -0.03 147.36 |
|
312. D(C 35,C 10,C 9,C 8) 26.60 -0.000003 -0.04 26.56 |
|
313. D(C 11,C 10,C 9,H 55) -33.23 -0.000003 0.03 -33.21 |
|
314. D(C 35,C 10,C 9,H 54) -94.16 0.000024 -0.04 -94.20 |
|
315. D(C 37,C 11,C 10,C 35) -6.19 -0.000049 0.15 -6.04 |
|
316. D(C 37,C 11,C 10,C 9) 174.44 -0.000037 0.09 174.53 |
|
317. D(C 12,C 11,C 10,C 35) 179.01 -0.000008 0.10 179.11 |
|
318. D(C 12,C 11,C 10,C 9) -0.36 0.000004 0.04 -0.32 |
|
319. D(H 57,C 12,C 11,C 37) 151.23 -0.000097 0.42 151.65 |
|
320. D(H 57,C 12,C 11,C 10) -33.85 -0.000136 0.48 -33.37 |
|
321. D(H 56,C 12,C 11,C 37) -90.76 -0.000092 0.44 -90.32 |
|
322. D(H 56,C 12,C 11,C 10) 84.16 -0.000131 0.50 84.66 |
|
323. D(C 13,C 12,C 11,C 37) 30.08 -0.000007 0.30 30.39 |
|
324. D(C 13,C 12,C 11,C 10) -155.00 -0.000046 0.36 -154.63 |
|
325. D(H 59,C 13,C 12,H 56) -52.95 0.000034 -0.25 -53.20 |
|
326. D(H 58,C 13,C 12,H 57) -53.41 0.000056 -0.26 -53.67 |
|
327. D(H 58,C 13,C 12,H 56) -170.73 0.000094 -0.30 -171.03 |
|
328. D(H 58,C 13,C 12,C 11) 68.85 -0.000058 -0.14 68.70 |
|
329. D(H 59,C 13,C 12,C 11) -173.37 -0.000118 -0.10 -173.47 |
|
330. D(C 14,C 13,C 12,H 57) -172.37 0.000011 -0.22 -172.58 |
|
331. D(C 14,C 13,C 12,H 56) 70.31 0.000049 -0.25 70.06 |
|
332. D(H 59,C 13,C 12,H 57) 64.37 -0.000004 -0.22 64.15 |
|
333. D(C 14,C 13,C 12,C 11) -50.11 -0.000103 -0.10 -50.20 |
|
334. D(C 38,C 14,C 13,H 58) -77.66 0.000066 -0.14 -77.79 |
|
335. D(C 38,C 14,C 13,H 59) 164.64 0.000058 -0.15 164.49 |
|
336. D(C 15,C 14,C 13,H 58) 98.37 0.000016 0.04 98.41 |
|
337. D(C 15,C 14,C 13,H 59) -19.33 0.000008 0.02 -19.31 |
|
338. D(C 38,C 14,C 13,C 12) 41.74 0.000140 -0.19 41.55 |
|
339. D(C 15,C 14,C 13,C 12) -142.24 0.000090 -0.01 -142.25 |
|
340. D(H 60,C 15,C 14,C 38) 179.90 0.000013 -0.02 179.88 |
|
341. D(H 60,C 15,C 14,C 13) 3.97 0.000069 -0.20 3.77 |
|
342. D(C 16,C 15,C 14,C 38) -0.85 -0.000000 -0.01 -0.86 |
|
343. D(C 16,C 15,C 14,C 13) -176.78 0.000055 -0.19 -176.97 |
|
344. D(H 61,C 16,C 15,C 14) -176.32 0.000005 0.01 -176.32 |
|
345. D(C 17,C 16,C 15,H 60) -175.95 0.000002 -0.02 -175.96 |
|
346. D(C 17,C 16,C 15,C 14) 4.80 0.000015 -0.03 4.78 |
|
347. D(H 61,C 16,C 15,H 60) 2.93 -0.000008 0.01 2.94 |
|
348. D(C 39,C 17,C 16,H 61) 179.64 -0.000010 0.02 179.66 |
|
349. D(C 39,C 17,C 16,C 15) -1.49 -0.000020 0.05 -1.44 |
|
350. D(C 18,C 17,C 16,H 61) 2.90 -0.000016 0.05 2.95 |
|
351. D(C 18,C 17,C 16,C 15) -178.23 -0.000026 0.08 -178.15 |
|
352. D(H 63,C 18,C 17,C 39) 162.15 0.000000 -0.01 162.14 |
|
353. D(H 62,C 18,C 17,C 39) -80.07 0.000014 -0.03 -80.10 |
|
354. D(H 62,C 18,C 17,C 16) 96.71 0.000021 -0.06 96.65 |
|
355. D(H 63,C 18,C 17,C 16) -21.07 0.000007 -0.04 -21.11 |
|
356. D(C 19,C 18,C 17,C 39) 39.42 0.000005 -0.03 39.39 |
|
357. D(C 19,C 18,C 17,C 16) -143.80 0.000011 -0.06 -143.86 |
|
358. D(H 65,C 19,C 18,H 63) 62.28 -0.000003 0.07 62.35 |
|
359. D(H 65,C 19,C 18,C 17) -174.97 -0.000018 0.09 -174.88 |
|
360. D(H 64,C 19,C 18,H 63) -55.78 -0.000001 0.08 -55.70 |
|
361. D(H 64,C 19,C 18,H 62) -173.97 -0.000003 0.09 -173.88 |
|
362. D(H 64,C 19,C 18,C 17) 66.97 -0.000016 0.09 67.06 |
|
363. D(C 20,C 19,C 18,H 63) -174.64 -0.000006 0.07 -174.57 |
|
364. D(H 65,C 19,C 18,H 62) -55.90 -0.000006 0.08 -55.82 |
|
365. D(C 20,C 19,C 18,H 62) 67.17 -0.000008 0.08 67.25 |
|
366. D(C 20,C 19,C 18,C 17) -51.89 -0.000021 0.09 -51.80 |
|
367. D(C 40,C 20,C 19,H 65) 159.97 0.000010 -0.07 159.91 |
|
368. D(C 40,C 20,C 19,H 64) -82.63 0.000029 -0.08 -82.71 |
|
369. D(C 40,C 20,C 19,C 18) 36.77 0.000004 -0.06 36.71 |
|
370. D(C 21,C 20,C 19,H 65) -24.17 0.000013 -0.09 -24.26 |
|
371. D(C 21,C 20,C 19,H 64) 93.23 0.000032 -0.10 93.13 |
|
372. D(C 21,C 20,C 19,C 18) -147.38 0.000007 -0.08 -147.46 |
|
373. D(C 22,C 21,C 20,C 19) -173.88 -0.000017 0.06 -173.82 |
|
374. D(H 66,C 21,C 20,C 40) -179.56 -0.000013 0.03 -179.53 |
|
375. D(H 66,C 21,C 20,C 19) 4.66 -0.000015 0.05 4.71 |
|
376. D(C 22,C 21,C 20,C 40) 1.90 -0.000015 0.04 1.94 |
|
377. D(C 42,C 22,C 21,H 66) -175.91 0.000003 0.02 -175.89 |
|
378. D(C 42,C 22,C 21,C 20) 2.67 0.000005 0.01 2.67 |
|
379. D(C 23,C 22,C 21,H 66) 3.16 0.000012 -0.00 3.16 |
|
380. D(C 23,C 22,C 21,C 20) -178.26 0.000014 -0.02 -178.28 |
|
381. D(H 67,C 23,C 22,C 42) -178.61 -0.000003 0.03 -178.59 |
|
382. D(H 67,C 23,C 22,C 21) 2.33 -0.000012 0.05 2.37 |
|
383. D(C 24,C 23,C 22,C 42) 1.67 -0.000023 0.05 1.72 |
|
384. D(C 24,C 23,C 22,C 21) -177.39 -0.000032 0.07 -177.32 |
|
385. D(C 29,C 24,C 23,H 67) -178.37 -0.000008 0.02 -178.34 |
|
386. D(C 29,C 24,C 23,C 22) 1.35 0.000012 -0.00 1.35 |
|
387. D(C 25,C 24,C 23,H 67) 0.44 0.000009 -0.01 0.42 |
|
388. D(C 25,C 24,C 23,C 22) -179.85 0.000029 -0.04 -179.88 |
|
389. D(H 68,C 25,C 24,C 29) 179.72 -0.000017 0.04 179.76 |
|
390. D(H 68,C 25,C 24,C 23) 0.90 -0.000035 0.08 0.99 |
|
391. D(C 26,C 25,C 24,C 29) -0.00 -0.000033 0.06 0.06 |
|
392. D(C 26,C 25,C 24,C 23) -178.81 -0.000051 0.10 -178.71 |
|
393. D(H 69,C 26,C 25,H 68) 0.58 0.000005 -0.00 0.57 |
|
394. D(H 69,C 26,C 25,C 24) -179.71 0.000021 -0.03 -179.74 |
|
395. D(C 27,C 26,C 25,H 68) -178.85 -0.000008 0.01 -178.84 |
|
396. D(C 27,C 26,C 25,C 24) 0.86 0.000008 -0.01 0.85 |
|
397. D(C 28,C 27,C 26,H 69) 179.98 0.000017 -0.04 179.94 |
|
398. D(C 28,C 27,C 26,C 25) -0.58 0.000030 -0.05 -0.64 |
|
399. D(C 0,C 27,C 26,H 69) -0.17 0.000041 -0.11 -0.28 |
|
400. D(C 0,C 27,C 26,C 25) 179.26 0.000053 -0.12 179.14 |
|
401. D(C 28,C 27,C 0,H 43) 168.85 0.000013 -0.05 168.80 |
|
402. D(C 28,C 27,C 0,C 1) -12.98 -0.000021 0.01 -12.97 |
|
403. D(C 26,C 27,C 0,H 43) -10.99 -0.000010 0.01 -10.98 |
|
404. D(C 26,C 27,C 0,C 1) 167.18 -0.000044 0.07 167.25 |
|
405. D(C 33,C 28,C 27,C 26) 173.12 -0.000008 0.01 173.12 |
|
406. D(C 33,C 28,C 27,C 0) -6.73 -0.000031 0.07 -6.66 |
|
407. D(C 29,C 28,C 27,C 26) -0.57 -0.000041 0.07 -0.50 |
|
408. D(C 29,C 28,C 27,C 0) 179.58 -0.000064 0.13 179.71 |
|
409. D(C 30,C 29,C 28,C 33) 8.67 0.000014 0.01 8.67 |
|
410. D(C 30,C 29,C 28,C 27) -177.72 0.000042 -0.05 -177.77 |
|
411. D(C 24,C 29,C 28,C 33) -172.20 -0.000011 0.04 -172.15 |
|
412. D(C 24,C 29,C 28,C 27) 1.42 0.000016 -0.02 1.40 |
|
413. D(C 30,C 29,C 24,C 25) 178.02 -0.000005 -0.01 178.01 |
|
414. D(C 30,C 29,C 24,C 23) -3.13 0.000012 -0.05 -3.18 |
|
415. D(C 28,C 29,C 24,C 25) -1.12 0.000020 -0.05 -1.17 |
|
416. D(C 28,C 29,C 24,C 23) 177.73 0.000038 -0.08 177.64 |
|
417. D(C 42,C 30,C 29,C 28) -179.01 -0.000048 0.08 -178.92 |
|
418. D(C 42,C 30,C 29,C 24) 1.86 -0.000024 0.05 1.91 |
|
419. D(C 31,C 30,C 29,C 28) 5.26 -0.000019 0.04 5.30 |
|
420. D(C 31,C 30,C 29,C 24) -173.87 0.000006 0.01 -173.87 |
|
421. D(C 34,C 31,C 30,C 42) -1.55 0.000012 -0.08 -1.62 |
|
422. D(C 34,C 31,C 30,C 29) 174.16 -0.000014 -0.03 174.13 |
|
423. D(C 32,C 31,C 30,C 42) 179.62 0.000036 -0.07 179.54 |
|
424. D(C 32,C 31,C 30,C 29) -4.67 0.000009 -0.03 -4.70 |
|
425. D(C 33,C 32,C 31,C 34) 171.37 0.000038 -0.03 171.34 |
|
426. D(C 33,C 32,C 31,C 30) -9.80 0.000015 -0.03 -9.83 |
|
427. D(C 5,C 32,C 31,C 34) -6.23 -0.000038 0.07 -6.16 |
|
428. D(C 5,C 32,C 31,C 30) 172.60 -0.000061 0.07 172.68 |
|
429. D(C 33,C 32,C 5,C 6) -175.75 -0.000020 0.03 -175.72 |
|
430. D(C 33,C 32,C 5,C 4) 6.68 -0.000008 0.10 6.78 |
|
431. D(C 31,C 32,C 5,C 6) 1.84 0.000056 -0.08 1.76 |
|
432. D(C 31,C 32,C 5,C 4) -175.73 0.000068 -0.01 -175.74 |
|
433. D(H 70,C 33,C 32,C 5) 83.99 0.000018 0.01 84.00 |
|
434. D(C 28,C 33,C 32,C 31) 22.26 -0.000037 0.08 22.34 |
|
435. D(C 28,C 33,C 32,C 5) -160.13 0.000040 -0.03 -160.15 |
|
436. D(C 2,C 33,C 32,C 5) -32.04 -0.000003 0.02 -32.02 |
|
437. D(H 70,C 33,C 28,C 29) 94.81 0.000040 -0.11 94.71 |
|
438. D(H 70,C 33,C 28,C 27) -78.93 0.000017 -0.05 -78.98 |
|
439. D(C 32,C 33,C 28,C 29) -21.80 0.000011 -0.07 -21.86 |
|
440. D(C 32,C 33,C 28,C 27) 164.46 -0.000012 -0.01 164.45 |
|
441. D(C 2,C 33,C 28,C 29) -149.46 0.000095 -0.12 -149.58 |
|
442. D(C 2,C 33,C 28,C 27) 36.80 0.000072 -0.06 36.73 |
|
443. D(H 70,C 33,C 2,H 45) -172.99 0.000024 -0.06 -173.05 |
|
444. D(H 70,C 33,C 2,C 3) -55.61 -0.000010 -0.05 -55.65 |
|
445. D(H 70,C 33,C 2,C 1) 68.20 0.000002 -0.03 68.17 |
|
446. D(C 32,C 33,C 2,H 45) -57.19 0.000042 -0.07 -57.26 |
|
447. D(C 32,C 33,C 2,C 3) 60.20 0.000008 -0.06 60.14 |
|
448. D(C 2,C 33,C 32,C 31) 150.35 -0.000080 0.13 150.48 |
|
449. D(C 32,C 33,C 2,C 1) -176.00 0.000020 -0.05 -176.04 |
|
450. D(C 28,C 33,C 2,H 45) 72.27 -0.000023 -0.04 72.24 |
|
451. D(C 28,C 33,C 2,C 3) -170.34 -0.000056 -0.02 -170.36 |
|
452. D(H 70,C 33,C 32,C 31) -93.62 -0.000059 0.12 -93.50 |
|
453. D(C 28,C 33,C 2,C 1) -46.53 -0.000044 -0.01 -46.55 |
|
454. D(C 36,C 34,C 31,C 32) -174.87 -0.000016 0.02 -174.84 |
|
455. D(C 36,C 34,C 31,C 30) 6.28 0.000007 0.02 6.30 |
|
456. D(C 35,C 34,C 31,C 32) 4.52 0.000005 -0.02 4.49 |
|
457. D(C 35,C 34,C 31,C 30) -174.34 0.000028 -0.02 -174.36 |
|
458. D(C 10,C 35,C 34,C 31) -178.18 0.000047 -0.12 -178.30 |
|
459. D(C 6,C 35,C 34,C 36) -179.11 0.000035 -0.07 -179.18 |
|
460. D(C 6,C 35,C 34,C 31) 1.51 0.000014 -0.03 1.48 |
|
461. D(C 34,C 35,C 10,C 11) 5.14 -0.000034 0.04 5.19 |
|
462. D(C 34,C 35,C 10,C 9) -175.48 -0.000045 0.10 -175.38 |
|
463. D(C 6,C 35,C 10,C 11) -174.53 -0.000000 -0.06 -174.59 |
|
464. D(C 6,C 35,C 10,C 9) 4.85 -0.000011 0.00 4.85 |
|
465. D(C 34,C 35,C 6,C 7) 175.18 -0.000014 0.02 175.20 |
|
466. D(C 34,C 35,C 6,C 5) -5.94 -0.000005 0.02 -5.92 |
|
467. D(C 10,C 35,C 6,C 7) -5.15 -0.000048 0.12 -5.03 |
|
468. D(C 10,C 35,C 34,C 36) 1.20 0.000067 -0.17 1.04 |
|
469. D(C 10,C 35,C 6,C 5) 173.74 -0.000039 0.12 173.86 |
|
470. D(C 41,C 36,C 34,C 35) 173.97 -0.000046 0.11 174.08 |
|
471. D(C 41,C 36,C 34,C 31) -6.65 -0.000026 0.07 -6.58 |
|
472. D(C 37,C 36,C 34,C 35) -6.46 -0.000032 0.09 -6.37 |
|
473. D(C 37,C 36,C 34,C 31) 172.92 -0.000012 0.05 172.97 |
|
474. D(C 38,C 37,C 36,C 34) -179.54 -0.000052 0.19 -179.35 |
|
475. D(C 11,C 37,C 36,C 41) -174.94 -0.000032 0.08 -174.86 |
|
476. D(C 11,C 37,C 36,C 34) 5.49 -0.000046 0.10 5.59 |
|
477. D(C 38,C 37,C 11,C 12) 0.90 0.000041 -0.25 0.65 |
|
478. D(C 38,C 37,C 11,C 10) -174.05 0.000094 -0.31 -174.36 |
|
479. D(C 36,C 37,C 11,C 12) 175.79 0.000037 -0.16 175.64 |
|
480. D(C 38,C 37,C 36,C 41) 0.03 -0.000038 0.17 0.20 |
|
481. D(C 36,C 37,C 11,C 10) 0.84 0.000090 -0.22 0.62 |
|
482. D(C 39,C 38,C 37,C 36) -7.52 0.000009 -0.08 -7.59 |
|
483. D(C 39,C 38,C 37,C 11) 167.39 -0.000000 0.01 167.41 |
|
484. D(C 14,C 38,C 37,C 36) 173.56 0.000008 -0.13 173.43 |
|
485. D(C 14,C 38,C 37,C 11) -11.53 -0.000001 -0.04 -11.57 |
|
486. D(C 39,C 38,C 14,C 15) -6.23 -0.000016 0.03 -6.21 |
|
487. D(C 39,C 38,C 14,C 13) 169.91 -0.000059 0.20 170.12 |
|
488. D(C 37,C 38,C 14,C 15) 172.69 -0.000016 0.08 172.78 |
|
489. D(C 37,C 38,C 14,C 13) -11.16 -0.000058 0.26 -10.90 |
|
490. D(C 40,C 39,C 38,C 14) -170.46 0.000021 -0.01 -170.47 |
|
491. D(C 17,C 39,C 38,C 37) -169.48 0.000012 -0.06 -169.54 |
|
492. D(C 17,C 39,C 38,C 14) 9.46 0.000013 -0.00 9.45 |
|
493. D(C 40,C 39,C 17,C 18) -8.84 0.000005 -0.06 -8.90 |
|
494. D(C 40,C 39,C 17,C 16) 174.29 -0.000002 -0.03 174.26 |
|
495. D(C 38,C 39,C 17,C 18) 171.24 0.000013 -0.07 171.17 |
|
496. D(C 40,C 39,C 38,C 37) 10.60 0.000020 -0.07 10.54 |
|
497. D(C 38,C 39,C 17,C 16) -5.63 0.000006 -0.04 -5.66 |
|
498. D(C 41,C 40,C 20,C 21) -5.04 0.000008 -0.03 -5.07 |
|
499. D(C 41,C 40,C 20,C 19) 170.89 0.000012 -0.05 170.84 |
|
500. D(C 39,C 40,C 20,C 21) 178.07 0.000007 -0.00 178.07 |
|
501. D(C 39,C 40,C 20,C 19) -6.00 0.000010 -0.02 -6.02 |
|
502. D(C 41,C 40,C 39,C 38) -6.21 -0.000027 0.12 -6.08 |
|
503. D(C 41,C 40,C 39,C 17) 173.88 -0.000019 0.11 173.99 |
|
504. D(C 20,C 40,C 39,C 38) 170.69 -0.000026 0.09 170.78 |
|
505. D(C 20,C 40,C 39,C 17) -9.22 -0.000018 0.09 -9.14 |
|
506. D(C 42,C 41,C 40,C 39) -179.59 0.000012 -0.05 -179.64 |
|
507. D(C 42,C 41,C 40,C 20) 3.51 0.000010 -0.02 3.48 |
|
508. D(C 36,C 41,C 40,C 39) -1.27 0.000001 -0.03 -1.30 |
|
509. D(C 36,C 41,C 40,C 20) -178.18 -0.000002 -0.01 -178.18 |
|
510. D(C 42,C 41,C 36,C 37) -177.31 0.000019 -0.09 -177.41 |
|
511. D(C 42,C 41,C 36,C 34) 2.26 0.000033 -0.11 2.14 |
|
512. D(C 40,C 41,C 36,C 37) 4.36 0.000031 -0.11 4.25 |
|
513. D(C 40,C 41,C 36,C 34) -176.07 0.000045 -0.13 -176.20 |
|
514. D(C 30,C 42,C 41,C 36) 2.48 -0.000015 0.06 2.54 |
|
515. D(C 22,C 42,C 41,C 40) 1.06 -0.000019 0.07 1.13 |
|
516. D(C 22,C 42,C 41,C 36) -177.26 -0.000006 0.05 -177.21 |
|
517. D(C 41,C 42,C 30,C 31) -2.83 -0.000006 0.03 -2.80 |
|
518. D(C 41,C 42,C 30,C 29) -178.57 0.000020 -0.01 -178.58 |
|
519. D(C 22,C 42,C 30,C 31) 176.91 -0.000014 0.04 176.96 |
|
520. D(C 22,C 42,C 30,C 29) 1.17 0.000012 0.00 1.17 |
|
521. D(C 41,C 42,C 22,C 23) 176.79 0.000003 -0.04 176.75 |
|
522. D(C 41,C 42,C 22,C 21) -4.12 0.000013 -0.06 -4.18 |
|
523. D(C 30,C 42,C 22,C 23) -2.96 0.000012 -0.05 -3.01 |
|
524. D(C 30,C 42,C 41,C 40) -179.19 -0.000028 0.08 -179.11 |
|
525. D(C 30,C 42,C 22,C 21) 176.14 0.000021 -0.07 176.06 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 66 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.978347 -2.646014 4.464002 |
|
C 5.845533 -2.143317 3.238190 |
|
C 6.961228 -1.386263 2.579928 |
|
C 6.954640 -1.499963 1.060923 |
|
C 8.017797 -0.582727 0.461072 |
|
C 9.323090 -0.532329 1.220518 |
|
C 10.400602 0.139323 0.652506 |
|
C 10.254442 0.814173 -0.682577 |
|
C 11.257840 1.947487 -0.828664 |
|
C 12.669737 1.417265 -0.637235 |
|
C 12.811572 0.743965 0.700673 |
|
C 14.033289 0.665161 1.320412 |
|
C 15.271395 1.241359 0.681947 |
|
C 16.542677 0.551461 1.164792 |
|
C 16.588412 0.482439 2.659287 |
|
C 17.748951 0.645649 3.374072 |
|
C 17.752976 0.510310 4.764920 |
|
C 16.620474 0.116560 5.433954 |
|
C 16.575860 -0.000169 6.929469 |
|
C 15.705582 -1.178236 7.353481 |
|
C 14.354726 -1.123398 6.700587 |
|
C 13.240024 -1.586721 7.324285 |
|
C 11.983925 -1.655477 6.662755 |
|
C 10.839391 -2.095428 7.310419 |
|
C 9.621441 -2.211864 6.636682 |
|
C 8.443005 -2.656479 7.280971 |
|
C 7.274682 -2.785111 6.591975 |
|
C 7.213196 -2.495015 5.212469 |
|
C 8.351917 -2.062334 4.557054 |
|
C 9.563175 -1.898551 5.248545 |
|
C 10.713609 -1.410907 4.583356 |
|
C 10.627467 -0.968734 3.216190 |
|
C 9.442736 -1.100870 2.492409 |
|
C 8.312901 -1.907773 3.065458 |
|
C 11.755764 -0.369598 2.608773 |
|
C 11.649586 0.177032 1.307744 |
|
C 12.996135 -0.327328 3.293266 |
|
C 14.143253 0.132765 2.632409 |
|
C 15.392945 0.157709 3.330128 |
|
C 15.433680 -0.124007 4.710039 |
|
C 14.275189 -0.650430 5.357821 |
|
C 13.075051 -0.762094 4.649477 |
|
C 11.914819 -1.277771 5.288475 |
|
H 5.160172 -3.157127 4.951642 |
|
H 4.912310 -2.213457 2.697735 |
|
H 6.865239 -0.323614 2.852812 |
|
H 5.975882 -1.228816 0.658196 |
|
H 7.152232 -2.538098 0.781936 |
|
H 7.614741 0.436211 0.427346 |
|
H 8.211509 -0.888004 -0.570205 |
|
H 9.246169 1.214332 -0.795909 |
|
H 10.410069 0.080736 -1.481980 |
|
H 11.160572 2.411790 -1.812368 |
|
H 11.053404 2.708857 -0.072024 |
|
H 12.900396 0.699862 -1.433006 |
|
H 13.375224 2.245140 -0.717990 |
|
H 15.324212 2.308570 0.928161 |
|
H 15.218645 1.150616 -0.403622 |
|
H 16.557104 -0.473769 0.776826 |
|
H 17.422700 1.066182 0.773823 |
|
H 18.667582 0.892920 2.860845 |
|
H 18.663900 0.701467 5.314645 |
|
H 16.147664 0.924264 7.334275 |
|
H 17.584033 -0.104709 7.335120 |
|
H 16.193527 -2.109339 7.041700 |
|
H 15.601422 -1.206709 8.439871 |
|
H 13.295081 -1.939222 8.345393 |
|
H 10.889356 -2.359208 8.357861 |
|
H 8.491127 -2.897279 8.333449 |
|
H 6.377105 -3.121396 7.091934 |
|
H 8.424256 -2.933462 2.663981 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.297438 -5.000242 8.435742 |
|
1 C 6.0000 0 12.011 11.046456 -4.050283 6.119291 |
|
2 C 6.0000 0 12.011 13.154814 -2.619658 4.875357 |
|
3 C 6.0000 0 12.011 13.142365 -2.834520 2.004854 |
|
4 C 6.0000 0 12.011 15.151441 -1.101194 0.871299 |
|
5 C 6.0000 0 12.011 17.618087 -1.005955 2.306445 |
|
6 C 6.0000 0 12.011 19.654289 0.263283 1.233057 |
|
7 C 6.0000 0 12.011 19.378086 1.538565 -1.289884 |
|
8 C 6.0000 0 12.011 21.274234 3.680217 -1.565949 |
|
9 C 6.0000 0 12.011 23.942334 2.678243 -1.204200 |
|
10 C 6.0000 0 12.011 24.210362 1.405890 1.324079 |
|
11 C 6.0000 0 12.011 26.519073 1.256972 2.495217 |
|
12 C 6.0000 0 12.011 28.858753 2.345828 1.288694 |
|
13 C 6.0000 0 12.011 31.261129 1.042110 2.201138 |
|
14 C 6.0000 0 12.011 31.347556 0.911677 5.025323 |
|
15 C 6.0000 0 12.011 33.540657 1.220099 6.376072 |
|
16 C 6.0000 0 12.011 33.548263 0.964346 9.004395 |
|
17 C 6.0000 0 12.011 31.408144 0.220267 10.268685 |
|
18 C 6.0000 0 12.011 31.323837 -0.000320 13.094798 |
|
19 C 6.0000 0 12.011 29.679249 -2.226543 13.896066 |
|
20 C 6.0000 0 12.011 27.126501 -2.122914 12.662275 |
|
21 C 6.0000 0 12.011 25.020019 -2.998468 13.840892 |
|
22 C 6.0000 0 12.011 22.646335 -3.128399 12.590783 |
|
23 C 6.0000 0 12.011 20.483481 -3.959786 13.814690 |
|
24 C 6.0000 0 12.011 18.181888 -4.179818 12.541511 |
|
25 C 6.0000 0 12.011 15.954968 -5.020018 13.759041 |
|
26 C 6.0000 0 12.011 13.747156 -5.263096 12.457027 |
|
27 C 6.0000 0 12.011 13.630965 -4.714895 9.850138 |
|
28 C 6.0000 0 12.011 15.782836 -3.897247 8.611584 |
|
29 C 6.0000 0 12.011 18.071782 -3.587742 9.918313 |
|
30 C 6.0000 0 12.011 20.245786 -2.666228 8.661287 |
|
31 C 6.0000 0 12.011 20.083002 -1.830641 6.077718 |
|
32 C 6.0000 0 12.011 17.844184 -2.080342 4.709970 |
|
33 C 6.0000 0 12.011 15.709106 -3.605168 5.792876 |
|
34 C 6.0000 0 12.011 22.215175 -0.698439 4.929867 |
|
35 C 6.0000 0 12.011 22.014527 0.334542 2.471278 |
|
36 C 6.0000 0 12.011 24.559136 -0.618561 6.223371 |
|
37 C 6.0000 0 12.011 26.726874 0.250889 4.974532 |
|
38 C 6.0000 0 12.011 29.088451 0.298027 6.293030 |
|
39 C 6.0000 0 12.011 29.165428 -0.234339 8.900684 |
|
40 C 6.0000 0 12.011 26.976198 -1.229134 10.124813 |
|
41 C 6.0000 0 12.011 24.708266 -1.440148 8.786239 |
|
42 C 6.0000 0 12.011 22.515745 -2.414637 9.993769 |
|
43 H 1.0000 0 1.008 9.751311 -5.966104 9.357248 |
|
44 H 1.0000 0 1.008 9.282921 -4.182827 5.097980 |
|
45 H 1.0000 0 1.008 12.973421 -0.611542 5.391032 |
|
46 H 1.0000 0 1.008 11.292780 -2.322125 1.243810 |
|
47 H 1.0000 0 1.008 13.515760 -4.796309 1.477645 |
|
48 H 1.0000 0 1.008 14.389775 0.824319 0.807566 |
|
49 H 1.0000 0 1.008 15.517503 -1.678083 -1.077532 |
|
50 H 1.0000 0 1.008 17.472727 2.294756 -1.504051 |
|
51 H 1.0000 0 1.008 19.672180 0.152568 -2.800535 |
|
52 H 1.0000 0 1.008 21.090424 4.557622 -3.424879 |
|
53 H 1.0000 0 1.008 20.887907 5.118999 -0.136105 |
|
54 H 1.0000 0 1.008 24.378215 1.322548 -2.707990 |
|
55 H 1.0000 0 1.008 25.275510 4.242699 -1.356805 |
|
56 H 1.0000 0 1.008 28.958564 4.362565 1.753970 |
|
57 H 1.0000 0 1.008 28.759070 2.174349 -0.762734 |
|
58 H 1.0000 0 1.008 31.288392 -0.895294 1.467989 |
|
59 H 1.0000 0 1.008 32.924132 2.014791 1.462314 |
|
60 H 1.0000 0 1.008 35.276618 1.687374 5.406214 |
|
61 H 1.0000 0 1.008 35.269659 1.325580 10.043224 |
|
62 H 1.0000 0 1.008 30.514662 1.746607 13.859771 |
|
63 H 1.0000 0 1.008 33.229008 -0.197871 13.861367 |
|
64 H 1.0000 0 1.008 30.601331 -3.986072 13.306884 |
|
65 H 1.0000 0 1.008 29.482414 -2.280349 15.949045 |
|
66 H 1.0000 0 1.008 25.124063 -3.664598 15.770507 |
|
67 H 1.0000 0 1.008 20.577900 -4.458257 15.794069 |
|
68 H 1.0000 0 1.008 16.045904 -5.475065 15.747936 |
|
69 H 1.0000 0 1.008 12.050982 -5.898583 13.401812 |
|
70 H 1.0000 0 1.008 15.919536 -5.543439 5.034195 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:42:06.208 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.21758392123973 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5170029 -0.108517E+03 0.150E-02 1.50 0.0 T |
|
2 -108.5170029 -0.239354E-07 0.879E-03 1.50 1.3 T |
|
3 -108.5170028 0.100073E-06 0.106E-03 1.50 11.2 T |
|
4 -108.5170029 -0.116112E-06 0.205E-04 1.50 57.8 T |
|
5 -108.5170029 -0.114818E-08 0.119E-04 1.50 99.7 T |
|
|
|
*** convergence criteria satisfied after 5 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6501305 -17.6910 |
|
... ... ... ... |
|
94 2.0000 -0.3842309 -10.4555 |
|
95 2.0000 -0.3828434 -10.4177 |
|
96 2.0000 -0.3815348 -10.3821 |
|
97 2.0000 -0.3745193 -10.1912 |
|
98 2.0000 -0.3672483 -9.9933 |
|
99 2.0000 -0.3631450 -9.8817 |
|
100 2.0000 -0.3346564 -9.1065 (HOMO) |
|
101 -0.2793902 -7.6026 (LUMO) |
|
102 -0.2451954 -6.6721 |
|
103 -0.2396678 -6.5217 |
|
104 -0.2283203 -6.2129 |
|
105 -0.2187904 -5.9536 |
|
... ... ... |
|
200 0.7625898 20.7511 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552662 Eh 1.5039 eV |
|
Fermi-level -0.3070233 Eh -8.3545 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.133 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.468%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.221%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.259%) |
|
integral evaluation ... 0 min, 0.022 sec ( 16.332%) |
|
iterations ... 0 min, 0.033 sec ( 24.608%) |
|
molecular gradient ... 0 min, 0.075 sec ( 56.451%) |
|
printout ... 0 min, 0.001 sec ( 0.649%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.584585240389 Eh :: |
|
:: gradient norm 0.000968145571 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.503869062478 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.517002897118 Eh :: |
|
:: -> isotropic ES 0.005511075307 Eh :: |
|
:: -> anisotropic ES 0.011809987605 Eh :: |
|
:: -> anisotropic XC 0.046772539669 Eh :: |
|
:: -> dispersion -0.113171850411 Eh :: |
|
:: repulsion energy 1.932659079759 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.584585240389 Eh | |
|
| GRADIENT NORM 0.000968145571 Eh/α | |
|
| HOMO-LUMO GAP 1.503869062478 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:06.370 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.162 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec |
|
* ratio c/w: 0.990 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.133 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.132 sec |
|
* ratio c/w: 0.988 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.584585240390 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.584585240 Eh |
|
Current gradient norm .... 0.000968146 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.996491741 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000036311 0.002630927 0.005012900 0.007710573 0.014192963 |
|
Length of the computed step .... 0.083985807 |
|
The final length of the internal step .... 0.083985807 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0036654411 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0181738204 RMS(Int)= 0.2739785979 |
|
Iter 1: RMS(Cart)= 0.0001018204 RMS(Int)= 0.0000374939 |
|
Iter 2: RMS(Cart)= 0.0000011829 RMS(Int)= 0.0000004401 |
|
Iter 3: RMS(Cart)= 0.0000000165 RMS(Int)= 0.0000000085 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0000163472 0.0000050000 NO |
|
RMS gradient 0.0000325858 0.0001000000 YES |
|
MAX gradient 0.0001403637 0.0003000000 YES |
|
RMS step 0.0036654411 0.0020000000 NO |
|
MAX step 0.0173100549 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0005 Max(Angles) 0.17 |
|
Max(Dihed) 0.99 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The optimization has not yet converged - more geometry cycles are needed |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
(Angstroem and degrees) |
|
|
|
Definition Value dE/dq Step New-Value |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3315 -0.000016 0.0000 1.3316 |
|
2. B(C 2,C 1) 1.5004 0.000003 0.0001 1.5005 |
|
3. B(C 3,C 2) 1.5233 0.000003 -0.0001 1.5232 |
|
4. B(C 4,C 3) 1.5269 0.000049 -0.0002 1.5267 |
|
5. B(C 5,C 4) 1.5110 -0.000034 0.0001 1.5111 |
|
6. B(C 6,C 5) 1.3910 0.000035 -0.0003 1.3907 |
|
7. B(C 7,C 6) 1.5031 -0.000025 -0.0000 1.5031 |
|
8. B(C 8,C 7) 1.5207 0.000002 -0.0001 1.5206 |
|
9. B(C 9,C 8) 1.5203 0.000043 -0.0001 1.5202 |
|
10. B(C 10,C 9) 1.5045 -0.000016 0.0002 1.5047 |
|
11. B(C 11,C 10) 1.3722 -0.000002 0.0001 1.3723 |
|
12. B(C 12,C 11) 1.5075 -0.000065 0.0001 1.5076 |
|
13. B(C 13,C 12) 1.5249 0.000047 -0.0000 1.5249 |
|
14. B(C 14,C 13) 1.4968 0.000032 0.0001 1.4969 |
|
15. B(C 15,C 14) 1.3727 -0.000044 0.0001 1.3729 |
|
16. B(C 16,C 15) 1.3974 0.000032 -0.0003 1.3971 |
|
17. B(C 17,C 16) 1.3730 -0.000012 -0.0000 1.3730 |
|
18. B(C 18,C 17) 1.5007 -0.000002 -0.0000 1.5007 |
|
19. B(C 19,C 18) 1.5248 0.000032 -0.0002 1.5246 |
|
20. B(C 20,C 19) 1.5014 0.000012 -0.0001 1.5013 |
|
21. B(C 21,C 20) 1.3588 -0.000004 0.0000 1.3588 |
|
22. B(C 22,C 21) 1.4213 0.000002 -0.0001 1.4212 |
|
23. B(C 23,C 22) 1.3867 -0.000011 0.0001 1.3868 |
|
24. B(C 24,C 23) 1.3967 -0.000003 -0.0000 1.3967 |
|
25. B(C 25,C 24) 1.4147 0.000007 0.0000 1.4147 |
|
26. B(C 26,C 25) 1.3624 0.000006 0.0000 1.3625 |
|
27. B(C 27,C 26) 1.4110 -0.000024 0.0001 1.4111 |
|
28. B(C 27,C 0) 1.4518 0.000024 -0.0000 1.4518 |
|
29. B(C 28,C 27) 1.3833 0.000036 -0.0001 1.3832 |
|
30. B(C 29,C 28) 1.4043 -0.000012 0.0000 1.4043 |
|
31. B(C 29,C 24) 1.4242 -0.000019 0.0000 1.4243 |
|
32. B(C 30,C 29) 1.4155 0.000019 -0.0000 1.4155 |
|
33. B(C 31,C 30) 1.4395 -0.000048 0.0000 1.4395 |
|
34. B(C 32,C 31) 1.3946 -0.000002 -0.0001 1.3945 |
|
35. B(C 32,C 5) 1.3983 -0.000093 0.0001 1.3984 |
|
36. B(C 33,C 32) 1.5020 -0.000000 -0.0001 1.5019 |
|
37. B(C 33,C 28) 1.5001 -0.000053 0.0000 1.5001 |
|
38. B(C 33,C 2) 1.5280 0.000004 -0.0001 1.5279 |
|
39. B(C 34,C 31) 1.4146 0.000070 -0.0001 1.4144 |
|
40. B(C 35,C 34) 1.4152 -0.000002 -0.0000 1.4152 |
|
41. B(C 35,C 10) 1.4283 -0.000006 -0.0000 1.4283 |
|
42. B(C 35,C 6) 1.4109 -0.000140 0.0004 1.4113 |
|
43. B(C 36,C 34) 1.4173 -0.000024 0.0001 1.4174 |
|
44. B(C 37,C 36) 1.4015 0.000015 0.0000 1.4016 |
|
45. B(C 37,C 11) 1.4202 -0.000094 0.0001 1.4203 |
|
46. B(C 38,C 37) 1.4315 -0.000010 0.0002 1.4317 |
|
47. B(C 38,C 14) 1.4088 0.000135 -0.0002 1.4086 |
|
48. B(C 39,C 38) 1.4090 -0.000017 0.0003 1.4093 |
|
49. B(C 39,C 17) 1.4108 0.000013 -0.0000 1.4108 |
|
50. B(C 40,C 39) 1.4279 0.000036 0.0001 1.4279 |
|
51. B(C 40,C 20) 1.4258 -0.000003 0.0001 1.4259 |
|
52. B(C 41,C 40) 1.3981 0.000054 -0.0001 1.3980 |
|
53. B(C 41,C 36) 1.4264 -0.000005 0.0001 1.4265 |
|
54. B(C 42,C 41) 1.4214 -0.000021 0.0002 1.4216 |
|
55. B(C 42,C 30) 1.3992 0.000031 -0.0001 1.3991 |
|
56. B(C 42,C 22) 1.4269 -0.000002 -0.0000 1.4269 |
|
57. B(H 43,C 0) 1.0809 0.000000 0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0807 0.000002 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 0.000001 -0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0926 -0.000013 0.0000 1.0926 |
|
61. B(H 47,C 3) 1.0930 0.000012 -0.0000 1.0929 |
|
62. B(H 48,C 4) 1.0963 0.000002 0.0001 1.0964 |
|
63. B(H 49,C 4) 1.0928 -0.000009 -0.0000 1.0928 |
|
64. B(H 50,C 7) 1.0907 0.000009 -0.0001 1.0906 |
|
65. B(H 51,C 7) 1.0960 0.000012 -0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000002 -0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 -0.000008 0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0907 0.000008 -0.0000 1.0907 |
|
70. B(H 56,C 12) 1.0965 -0.000046 0.0002 1.0967 |
|
71. B(H 57,C 12) 1.0906 0.000087 -0.0005 1.0901 |
|
72. B(H 58,C 13) 1.0963 -0.000030 0.0001 1.0964 |
|
73. B(H 59,C 13) 1.0919 0.000034 -0.0002 1.0917 |
|
74. B(H 60,C 15) 1.0809 -0.000004 0.0000 1.0810 |
|
75. B(H 61,C 16) 1.0810 -0.000003 0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0963 -0.000005 0.0000 1.0963 |
|
77. B(H 63,C 18) 1.0917 -0.000004 0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0965 -0.000004 0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0816 -0.000002 0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0813 0.000002 -0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0807 -0.000003 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0811 0.000005 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1071 -0.000014 0.0001 1.1072 |
|
85. A(C 1,C 0,C 27) 121.34 -0.000009 0.02 121.36 |
|
86. A(C 27,C 0,H 43) 117.41 0.000015 -0.01 117.40 |
|
87. A(C 1,C 0,H 43) 121.22 -0.000007 -0.00 121.22 |
|
88. A(C 0,C 1,C 2) 121.35 0.000020 -0.02 121.32 |
|
89. A(C 0,C 1,H 44) 121.47 0.000004 0.00 121.47 |
|
90. A(C 2,C 1,H 44) 117.09 -0.000023 0.02 117.12 |
|
91. A(C 33,C 2,H 45) 109.13 -0.000012 0.02 109.15 |
|
92. A(C 3,C 2,C 33) 107.17 0.000025 -0.04 107.13 |
|
93. A(C 1,C 2,H 45) 108.26 0.000032 -0.05 108.21 |
|
94. A(C 1,C 2,C 33) 110.25 -0.000029 -0.02 110.24 |
|
95. A(C 1,C 2,C 3) 113.37 0.000010 0.06 113.43 |
|
96. A(C 3,C 2,H 45) 108.59 -0.000026 0.03 108.61 |
|
97. A(C 2,C 3,C 4) 110.11 0.000014 -0.06 110.05 |
|
98. A(C 4,C 3,H 46) 109.26 0.000004 -0.01 109.25 |
|
99. A(C 2,C 3,H 47) 108.94 -0.000042 0.02 108.96 |
|
100. A(C 4,C 3,H 47) 110.15 0.000004 0.01 110.16 |
|
101. A(C 2,C 3,H 46) 110.67 0.000008 0.04 110.71 |
|
102. A(H 46,C 3,H 47) 107.67 0.000011 0.00 107.68 |
|
103. A(C 3,C 4,H 48) 108.33 -0.000029 0.01 108.34 |
|
104. A(C 3,C 4,H 49) 109.05 0.000105 -0.04 109.01 |
|
105. A(C 5,C 4,H 48) 107.58 0.000041 -0.05 107.53 |
|
106. A(C 3,C 4,C 5) 115.09 -0.000067 -0.02 115.08 |
|
107. A(H 48,C 4,H 49) 107.20 0.000001 -0.01 107.20 |
|
108. A(C 5,C 4,H 49) 109.30 -0.000048 0.10 109.40 |
|
109. A(C 4,C 5,C 6) 118.69 -0.000083 0.07 118.76 |
|
110. A(C 4,C 5,C 32) 121.17 0.000089 -0.08 121.09 |
|
111. A(C 6,C 5,C 32) 120.10 -0.000007 0.00 120.10 |
|
112. A(C 7,C 6,C 35) 119.12 0.000052 -0.09 119.03 |
|
113. A(C 5,C 6,C 35) 120.60 0.000056 0.01 120.61 |
|
114. A(C 5,C 6,C 7) 120.28 -0.000108 0.08 120.36 |
|
115. A(C 6,C 7,H 51) 109.49 0.000032 -0.02 109.46 |
|
116. A(C 8,C 7,H 50) 109.06 0.000040 0.06 109.12 |
|
117. A(C 6,C 7,H 50) 110.30 -0.000002 0.07 110.37 |
|
118. A(C 6,C 7,C 8) 110.84 -0.000048 -0.10 110.74 |
|
119. A(H 50,C 7,H 51) 107.52 -0.000000 0.02 107.54 |
|
120. A(C 8,C 7,H 51) 109.57 -0.000020 -0.02 109.55 |
|
121. A(C 7,C 8,C 9) 109.92 0.000061 -0.11 109.82 |
|
122. A(C 9,C 8,H 52) 110.15 0.000006 0.02 110.17 |
|
123. A(C 7,C 8,H 52) 110.16 -0.000037 0.05 110.21 |
|
124. A(C 9,C 8,H 53) 109.24 -0.000053 0.04 109.28 |
|
125. A(H 52,C 8,H 53) 108.11 0.000028 -0.01 108.10 |
|
126. A(C 7,C 8,H 53) 109.23 -0.000006 0.01 109.23 |
|
127. A(C 8,C 9,H 55) 109.07 0.000042 -0.01 109.06 |
|
128. A(C 10,C 9,H 55) 110.15 -0.000007 0.02 110.18 |
|
129. A(C 8,C 9,C 10) 110.83 -0.000052 0.02 110.85 |
|
130. A(C 10,C 9,H 54) 109.45 0.000019 -0.01 109.44 |
|
131. A(C 8,C 9,H 54) 109.41 0.000008 -0.01 109.40 |
|
132. A(H 54,C 9,H 55) 107.88 -0.000009 -0.01 107.86 |
|
133. A(C 11,C 10,C 35) 120.63 -0.000033 -0.01 120.62 |
|
134. A(C 9,C 10,C 35) 118.61 -0.000006 -0.00 118.61 |
|
135. A(C 9,C 10,C 11) 120.75 0.000039 0.01 120.76 |
|
136. A(C 10,C 11,C 37) 120.51 0.000059 -0.00 120.51 |
|
137. A(C 12,C 11,C 37) 118.10 0.000079 -0.08 118.02 |
|
138. A(C 10,C 11,C 12) 121.20 -0.000140 0.08 121.28 |
|
139. A(H 56,C 12,H 57) 107.87 -0.000045 0.05 107.92 |
|
140. A(C 13,C 12,H 57) 108.53 0.000066 0.07 108.61 |
|
141. A(C 11,C 12,C 13) 112.19 -0.000086 0.02 112.21 |
|
142. A(C 11,C 12,H 57) 110.49 -0.000039 0.12 110.61 |
|
143. A(C 13,C 12,H 56) 109.21 0.000015 -0.10 109.11 |
|
144. A(C 11,C 12,H 56) 108.45 0.000090 -0.17 108.28 |
|
145. A(C 12,C 13,C 14) 111.25 0.000086 -0.02 111.23 |
|
146. A(H 58,C 13,H 59) 107.67 0.000010 0.03 107.70 |
|
147. A(C 12,C 13,H 59) 110.20 -0.000058 0.02 110.22 |
|
148. A(C 14,C 13,H 59) 110.77 0.000018 -0.08 110.69 |
|
149. A(C 14,C 13,H 58) 108.05 -0.000051 0.03 108.07 |
|
150. A(C 12,C 13,H 58) 108.79 -0.000008 0.02 108.80 |
|
151. A(C 13,C 14,C 15) 122.70 0.000140 -0.13 122.57 |
|
152. A(C 15,C 14,C 38) 119.79 -0.000024 0.01 119.80 |
|
153. A(C 13,C 14,C 38) 117.40 -0.000116 0.15 117.54 |
|
154. A(C 14,C 15,C 16) 120.61 -0.000013 0.01 120.62 |
|
155. A(C 16,C 15,H 60) 119.49 -0.000006 0.00 119.49 |
|
156. A(C 14,C 15,H 60) 119.90 0.000019 -0.01 119.88 |
|
157. A(C 15,C 16,H 61) 119.44 -0.000017 0.00 119.44 |
|
158. A(C 17,C 16,H 61) 119.87 -0.000017 0.00 119.87 |
|
159. A(C 15,C 16,C 17) 120.69 0.000034 -0.01 120.68 |
|
160. A(C 18,C 17,C 39) 118.23 -0.000021 0.05 118.28 |
|
161. A(C 16,C 17,C 39) 119.52 0.000005 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 122.17 0.000016 -0.05 122.12 |
|
163. A(C 19,C 18,H 62) 109.02 -0.000019 0.01 109.03 |
|
164. A(C 19,C 18,H 63) 110.47 0.000003 -0.01 110.46 |
|
165. A(H 62,C 18,H 63) 107.71 0.000007 -0.02 107.69 |
|
166. A(C 17,C 18,H 63) 110.50 -0.000011 -0.00 110.50 |
|
167. A(C 17,C 18,H 62) 108.30 0.000014 -0.03 108.27 |
|
168. A(C 17,C 18,C 19) 110.74 0.000006 0.06 110.80 |
|
169. A(C 20,C 19,H 65) 110.36 -0.000008 -0.01 110.34 |
|
170. A(C 20,C 19,H 64) 107.92 0.000013 -0.02 107.90 |
|
171. A(C 18,C 19,C 20) 111.37 0.000011 0.04 111.41 |
|
172. A(C 18,C 19,H 64) 108.85 -0.000026 0.03 108.88 |
|
173. A(H 64,C 19,H 65) 107.65 0.000010 -0.02 107.64 |
|
174. A(C 18,C 19,H 65) 110.57 0.000000 -0.03 110.54 |
|
175. A(C 19,C 20,C 21) 121.74 0.000016 -0.05 121.69 |
|
176. A(C 21,C 20,C 40) 119.97 0.000007 0.00 119.98 |
|
177. A(C 19,C 20,C 40) 118.15 -0.000023 0.05 118.20 |
|
178. A(C 20,C 21,C 22) 121.86 0.000005 0.01 121.87 |
|
179. A(C 22,C 21,H 66) 117.94 0.000001 0.00 117.94 |
|
180. A(C 20,C 21,H 66) 120.18 -0.000006 -0.01 120.17 |
|
181. A(C 21,C 22,C 23) 121.83 0.000010 0.00 121.83 |
|
182. A(C 23,C 22,C 42) 119.59 -0.000002 0.01 119.60 |
|
183. A(C 21,C 22,C 42) 118.57 -0.000008 -0.01 118.56 |
|
184. A(C 22,C 23,C 24) 121.39 0.000022 -0.01 121.38 |
|
185. A(C 24,C 23,H 67) 119.16 -0.000017 0.01 119.16 |
|
186. A(C 22,C 23,H 67) 119.45 -0.000005 0.00 119.45 |
|
187. A(C 23,C 24,C 29) 119.17 -0.000003 -0.01 119.17 |
|
188. A(C 23,C 24,C 25) 122.20 0.000030 0.00 122.20 |
|
189. A(C 25,C 24,C 29) 118.62 -0.000026 0.00 118.62 |
|
190. A(C 24,C 25,C 26) 120.91 -0.000017 0.01 120.92 |
|
191. A(C 26,C 25,H 68) 120.64 -0.000003 -0.01 120.63 |
|
192. A(C 24,C 25,H 68) 118.45 0.000020 -0.01 118.45 |
|
193. A(C 25,C 26,C 27) 120.82 0.000035 -0.01 120.81 |
|
194. A(C 27,C 26,H 69) 118.68 -0.000005 0.00 118.68 |
|
195. A(C 25,C 26,H 69) 120.50 -0.000030 0.01 120.50 |
|
196. A(C 26,C 27,C 28) 119.45 -0.000008 -0.01 119.44 |
|
197. A(C 0,C 27,C 28) 119.24 -0.000017 -0.00 119.24 |
|
198. A(C 0,C 27,C 26) 121.31 0.000025 0.01 121.32 |
|
199. A(C 29,C 28,C 33) 120.00 0.000054 -0.06 119.94 |
|
200. A(C 27,C 28,C 33) 118.81 -0.000009 0.02 118.83 |
|
201. A(C 27,C 28,C 29) 120.88 -0.000043 0.03 120.91 |
|
202. A(C 28,C 29,C 30) 120.65 -0.000051 0.02 120.67 |
|
203. A(C 24,C 29,C 30) 120.04 -0.000008 0.01 120.04 |
|
204. A(C 24,C 29,C 28) 119.31 0.000060 -0.02 119.29 |
|
205. A(C 31,C 30,C 42) 120.05 -0.000034 0.01 120.06 |
|
206. A(C 29,C 30,C 42) 119.58 0.000011 -0.00 119.58 |
|
207. A(C 29,C 30,C 31) 120.23 0.000021 -0.00 120.23 |
|
208. A(C 32,C 31,C 34) 119.66 -0.000027 0.03 119.69 |
|
209. A(C 30,C 31,C 34) 119.35 0.000026 -0.01 119.35 |
|
210. A(C 30,C 31,C 32) 120.97 0.000001 -0.02 120.95 |
|
211. A(C 31,C 32,C 33) 119.47 0.000003 -0.02 119.45 |
|
212. A(C 5,C 32,C 33) 120.07 -0.000002 0.02 120.09 |
|
213. A(C 5,C 32,C 31) 120.41 0.000000 -0.00 120.41 |
|
214. A(C 28,C 33,C 32) 114.53 -0.000021 0.00 114.53 |
|
215. A(C 2,C 33,C 32) 111.15 -0.000043 0.08 111.23 |
|
216. A(C 2,C 33,C 28) 111.97 0.000015 0.03 112.00 |
|
217. A(C 32,C 33,H 70) 106.48 0.000020 -0.06 106.42 |
|
218. A(C 28,C 33,H 70) 105.22 0.000012 -0.06 105.16 |
|
219. A(C 2,C 33,H 70) 106.86 0.000024 -0.02 106.83 |
|
220. A(C 35,C 34,C 36) 119.88 -0.000012 0.01 119.89 |
|
221. A(C 31,C 34,C 36) 120.22 0.000002 -0.00 120.22 |
|
222. A(C 31,C 34,C 35) 119.90 0.000009 -0.01 119.89 |
|
223. A(C 10,C 35,C 34) 118.88 0.000001 0.02 118.90 |
|
224. A(C 6,C 35,C 34) 118.88 -0.000033 -0.00 118.88 |
|
225. A(C 6,C 35,C 10) 122.23 0.000032 -0.01 122.22 |
|
226. A(C 37,C 36,C 41) 120.21 0.000019 0.00 120.21 |
|
227. A(C 34,C 36,C 41) 119.90 -0.000042 0.02 119.92 |
|
228. A(C 34,C 36,C 37) 119.89 0.000023 -0.02 119.87 |
|
229. A(C 36,C 37,C 38) 119.37 0.000016 -0.00 119.37 |
|
230. A(C 11,C 37,C 38) 120.75 0.000022 -0.00 120.75 |
|
231. A(C 11,C 37,C 36) 119.69 -0.000038 0.02 119.71 |
|
232. A(C 37,C 38,C 39) 119.94 -0.000017 0.00 119.94 |
|
233. A(C 14,C 38,C 39) 119.20 0.000020 -0.01 119.19 |
|
234. A(C 14,C 38,C 37) 120.85 -0.000003 0.01 120.86 |
|
235. A(C 38,C 39,C 40) 119.64 0.000014 0.01 119.65 |
|
236. A(C 17,C 39,C 40) 120.84 0.000010 -0.01 120.82 |
|
237. A(C 17,C 39,C 38) 119.52 -0.000023 0.00 119.52 |
|
238. A(C 39,C 40,C 41) 119.74 0.000001 0.00 119.74 |
|
239. A(C 20,C 40,C 41) 119.90 -0.000011 -0.01 119.89 |
|
240. A(C 20,C 40,C 39) 120.28 0.000010 0.01 120.29 |
|
241. A(C 40,C 41,C 42) 120.13 -0.000010 0.00 120.13 |
|
242. A(C 36,C 41,C 42) 119.53 0.000046 -0.02 119.51 |
|
243. A(C 36,C 41,C 40) 120.32 -0.000036 0.02 120.34 |
|
244. A(C 30,C 42,C 41) 120.58 0.000001 0.01 120.59 |
|
245. A(C 22,C 42,C 41) 119.31 0.000018 -0.00 119.31 |
|
246. A(C 22,C 42,C 30) 120.12 -0.000019 -0.01 120.11 |
|
247. D(C 2,C 1,C 0,C 27) -0.61 0.000029 -0.22 -0.83 |
|
248. D(H 44,C 1,C 0,C 27) -177.05 0.000029 -0.16 -177.21 |
|
249. D(H 44,C 1,C 0,H 43) 1.11 0.000002 -0.01 1.10 |
|
250. D(C 2,C 1,C 0,H 43) 177.55 0.000002 -0.07 177.48 |
|
251. D(C 3,C 2,C 1,H 44) -32.67 0.000007 0.11 -32.56 |
|
252. D(C 33,C 2,C 1,C 0) 30.59 -0.000012 0.19 30.78 |
|
253. D(C 33,C 2,C 1,H 44) -152.82 -0.000011 0.13 -152.69 |
|
254. D(H 45,C 2,C 1,H 44) 87.87 0.000002 0.15 88.02 |
|
255. D(H 45,C 2,C 1,C 0) -88.72 0.000001 0.20 -88.52 |
|
256. D(C 3,C 2,C 1,C 0) 150.74 0.000005 0.17 150.91 |
|
257. D(H 46,C 3,C 2,C 33) 174.69 -0.000011 -0.08 174.61 |
|
258. D(C 4,C 3,C 2,C 33) -64.40 0.000008 -0.11 -64.51 |
|
259. D(C 4,C 3,C 2,C 1) 173.71 0.000022 -0.10 173.61 |
|
260. D(H 47,C 3,C 2,C 33) 56.49 -0.000004 -0.12 56.37 |
|
261. D(H 46,C 3,C 2,C 1) 52.81 0.000002 -0.07 52.74 |
|
262. D(H 47,C 3,C 2,H 45) 174.25 -0.000019 -0.10 174.15 |
|
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000007 -0.09 53.27 |
|
264. D(H 47,C 3,C 2,C 1) -65.39 0.000009 -0.11 -65.50 |
|
265. D(H 46,C 3,C 2,H 45) -67.55 -0.000026 -0.06 -67.61 |
|
266. D(H 48,C 4,C 3,C 2) -80.62 -0.000055 0.52 -80.10 |
|
267. D(C 5,C 4,C 3,C 2) 39.81 -0.000068 0.45 40.26 |
|
268. D(H 48,C 4,C 3,H 47) 159.20 -0.000015 0.53 159.73 |
|
269. D(H 49,C 4,C 3,C 2) 163.02 -0.000097 0.54 163.56 |
|
270. D(H 49,C 4,C 3,H 46) -75.24 -0.000076 0.55 -74.69 |
|
271. D(H 49,C 4,C 3,H 47) 42.84 -0.000057 0.55 43.40 |
|
272. D(C 5,C 4,C 3,H 46) 161.55 -0.000047 0.46 162.01 |
|
273. D(C 5,C 4,C 3,H 47) -80.37 -0.000028 0.46 -79.91 |
|
274. D(H 48,C 4,C 3,H 46) 41.12 -0.000034 0.52 41.65 |
|
275. D(C 6,C 5,C 4,H 48) -67.39 0.000014 -0.39 -67.78 |
|
276. D(C 6,C 5,C 4,H 49) 48.70 0.000012 -0.38 48.32 |
|
277. D(C 6,C 5,C 4,C 3) 171.78 0.000064 -0.36 171.42 |
|
278. D(C 32,C 5,C 4,H 48) 110.15 0.000001 -0.55 109.60 |
|
279. D(C 32,C 5,C 4,H 49) -133.76 -0.000001 -0.53 -134.29 |
|
280. D(C 32,C 5,C 4,C 3) -10.68 0.000051 -0.51 -11.20 |
|
281. D(C 35,C 6,C 5,C 4) -178.08 -0.000025 -0.12 -178.20 |
|
282. D(C 35,C 6,C 5,C 32) 4.36 -0.000015 0.03 4.39 |
|
283. D(C 7,C 6,C 5,C 4) 0.80 -0.000015 -0.14 0.66 |
|
284. D(C 7,C 6,C 5,C 32) -176.77 -0.000005 0.01 -176.75 |
|
285. D(H 51,C 7,C 6,C 35) 94.78 0.000054 -0.73 94.04 |
|
286. D(H 50,C 7,C 6,C 5) 34.01 0.000062 -0.66 33.34 |
|
287. D(C 8,C 7,C 6,C 35) -26.21 0.000089 -0.63 -26.85 |
|
288. D(C 8,C 7,C 6,C 5) 154.89 0.000079 -0.61 154.28 |
|
289. D(H 51,C 7,C 6,C 5) -84.11 0.000044 -0.72 -84.83 |
|
290. D(H 50,C 7,C 6,C 35) -147.10 0.000072 -0.68 -147.78 |
|
291. D(H 53,C 8,C 7,H 51) 176.10 -0.000025 0.55 176.65 |
|
292. D(H 53,C 8,C 7,H 50) 58.66 -0.000036 0.51 59.17 |
|
293. D(H 52,C 8,C 7,H 51) 57.50 -0.000033 0.53 58.03 |
|
294. D(H 52,C 8,C 7,C 6) 178.44 -0.000038 0.43 178.87 |
|
295. D(H 52,C 8,C 7,H 50) -59.94 -0.000045 0.49 -59.45 |
|
296. D(C 9,C 8,C 7,H 51) -64.05 -0.000056 0.54 -63.52 |
|
297. D(H 53,C 8,C 7,C 6) -62.96 -0.000029 0.45 -62.51 |
|
298. D(C 9,C 8,C 7,H 50) 178.51 -0.000068 0.49 179.00 |
|
299. D(C 9,C 8,C 7,C 6) 56.89 -0.000060 0.43 57.32 |
|
300. D(H 55,C 9,C 8,H 53) -58.65 0.000015 -0.04 -58.69 |
|
301. D(H 55,C 9,C 8,C 7) -178.49 0.000018 -0.01 -178.49 |
|
302. D(H 55,C 9,C 8,H 52) 59.95 0.000021 -0.02 59.94 |
|
303. D(H 54,C 9,C 8,H 52) -57.83 0.000002 0.01 -57.82 |
|
304. D(H 54,C 9,C 8,H 53) -176.43 -0.000004 -0.01 -176.45 |
|
305. D(C 10,C 9,C 8,H 53) 62.79 0.000001 -0.00 62.78 |
|
306. D(H 54,C 9,C 8,C 7) 63.73 -0.000001 0.02 63.75 |
|
307. D(C 10,C 9,C 8,H 52) -178.61 0.000006 0.02 -178.59 |
|
308. D(C 10,C 9,C 8,C 7) -57.05 0.000004 0.03 -57.02 |
|
309. D(C 11,C 10,C 9,C 8) -154.00 0.000000 -0.11 -154.12 |
|
310. D(C 11,C 10,C 9,H 54) 85.24 0.000011 -0.10 85.14 |
|
311. D(C 35,C 10,C 9,H 55) 147.36 0.000027 -0.28 147.07 |
|
312. D(C 35,C 10,C 9,C 8) 26.56 0.000012 -0.30 26.26 |
|
313. D(C 11,C 10,C 9,H 55) -33.21 0.000014 -0.10 -33.30 |
|
314. D(C 35,C 10,C 9,H 54) -94.20 0.000023 -0.29 -94.49 |
|
315. D(C 37,C 11,C 10,C 35) -6.04 -0.000022 0.30 -5.74 |
|
316. D(C 37,C 11,C 10,C 9) 174.53 -0.000010 0.11 174.64 |
|
317. D(C 12,C 11,C 10,C 35) 179.10 -0.000000 0.19 179.29 |
|
318. D(C 12,C 11,C 10,C 9) -0.32 0.000012 -0.00 -0.33 |
|
319. D(H 57,C 12,C 11,C 37) 151.65 -0.000043 0.84 152.49 |
|
320. D(H 57,C 12,C 11,C 10) -33.37 -0.000065 0.96 -32.41 |
|
321. D(H 56,C 12,C 11,C 37) -90.32 -0.000066 0.87 -89.44 |
|
322. D(H 56,C 12,C 11,C 10) 84.66 -0.000088 0.99 85.65 |
|
323. D(C 13,C 12,C 11,C 37) 30.39 -0.000041 0.65 31.05 |
|
324. D(C 13,C 12,C 11,C 10) -154.63 -0.000063 0.77 -153.86 |
|
325. D(H 59,C 13,C 12,H 56) -53.20 -0.000000 -0.30 -53.50 |
|
326. D(H 58,C 13,C 12,H 57) -53.67 0.000017 -0.32 -53.99 |
|
327. D(H 58,C 13,C 12,H 56) -171.03 0.000025 -0.36 -171.39 |
|
328. D(H 58,C 13,C 12,C 11) 68.70 -0.000043 -0.11 68.60 |
|
329. D(H 59,C 13,C 12,C 11) -173.47 -0.000069 -0.05 -173.52 |
|
330. D(C 14,C 13,C 12,H 57) -172.58 0.000034 -0.36 -172.94 |
|
331. D(C 14,C 13,C 12,H 56) 70.06 0.000042 -0.40 69.66 |
|
332. D(H 59,C 13,C 12,H 57) 64.15 -0.000008 -0.26 63.90 |
|
333. D(C 14,C 13,C 12,C 11) -50.21 -0.000026 -0.15 -50.35 |
|
334. D(C 38,C 14,C 13,H 58) -77.80 0.000045 -0.49 -78.29 |
|
335. D(C 38,C 14,C 13,H 59) 164.49 0.000053 -0.50 163.99 |
|
336. D(C 15,C 14,C 13,H 58) 98.41 0.000035 -0.25 98.15 |
|
337. D(C 15,C 14,C 13,H 59) -19.31 0.000043 -0.26 -19.57 |
|
338. D(C 38,C 14,C 13,C 12) 41.55 0.000053 -0.46 41.10 |
|
339. D(C 15,C 14,C 13,C 12) -142.24 0.000043 -0.22 -142.46 |
|
340. D(H 60,C 15,C 14,C 38) 179.88 0.000017 -0.11 179.77 |
|
341. D(H 60,C 15,C 14,C 13) 3.77 0.000030 -0.37 3.39 |
|
342. D(C 16,C 15,C 14,C 38) -0.86 0.000007 -0.11 -0.98 |
|
343. D(C 16,C 15,C 14,C 13) -176.98 0.000020 -0.37 -177.35 |
|
344. D(H 61,C 16,C 15,C 14) -176.32 0.000003 0.02 -176.30 |
|
345. D(C 17,C 16,C 15,H 60) -175.97 0.000000 -0.06 -176.03 |
|
346. D(C 17,C 16,C 15,C 14) 4.78 0.000010 -0.06 4.71 |
|
347. D(H 61,C 16,C 15,H 60) 2.94 -0.000006 0.02 2.96 |
|
348. D(C 39,C 17,C 16,H 61) 179.66 -0.000011 0.10 179.76 |
|
349. D(C 39,C 17,C 16,C 15) -1.44 -0.000018 0.18 -1.26 |
|
350. D(C 18,C 17,C 16,H 61) 2.95 -0.000014 0.14 3.09 |
|
351. D(C 18,C 17,C 16,C 15) -178.15 -0.000020 0.22 -177.92 |
|
352. D(H 63,C 18,C 17,C 39) 162.14 -0.000001 -0.07 162.07 |
|
353. D(H 62,C 18,C 17,C 39) -80.10 0.000010 -0.11 -80.21 |
|
354. D(H 62,C 18,C 17,C 16) 96.65 0.000013 -0.16 96.50 |
|
355. D(H 63,C 18,C 17,C 16) -21.11 0.000002 -0.11 -21.22 |
|
356. D(C 19,C 18,C 17,C 39) 39.39 -0.000001 -0.09 39.30 |
|
357. D(C 19,C 18,C 17,C 16) -143.86 0.000002 -0.13 -143.99 |
|
358. D(H 65,C 19,C 18,H 63) 62.35 -0.000008 0.22 62.57 |
|
359. D(H 65,C 19,C 18,C 17) -174.88 -0.000015 0.24 -174.64 |
|
360. D(H 64,C 19,C 18,H 63) -55.70 -0.000005 0.23 -55.47 |
|
361. D(H 64,C 19,C 18,H 62) -173.88 -0.000004 0.26 -173.62 |
|
362. D(H 64,C 19,C 18,C 17) 67.06 -0.000012 0.26 67.32 |
|
363. D(C 20,C 19,C 18,H 63) -174.57 -0.000011 0.21 -174.36 |
|
364. D(H 65,C 19,C 18,H 62) -55.82 -0.000007 0.24 -55.58 |
|
365. D(C 20,C 19,C 18,H 62) 67.25 -0.000010 0.24 67.49 |
|
366. D(C 20,C 19,C 18,C 17) -51.80 -0.000018 0.24 -51.57 |
|
367. D(C 40,C 20,C 19,H 65) 159.91 0.000001 -0.15 159.76 |
|
368. D(C 40,C 20,C 19,H 64) -82.71 0.000016 -0.19 -82.90 |
|
369. D(C 40,C 20,C 19,C 18) 36.71 -0.000001 -0.14 36.57 |
|
370. D(C 21,C 20,C 19,H 65) -24.26 0.000002 -0.17 -24.43 |
|
371. D(C 21,C 20,C 19,H 64) 93.13 0.000017 -0.21 92.92 |
|
372. D(C 21,C 20,C 19,C 18) -147.46 0.000000 -0.16 -147.62 |
|
373. D(C 22,C 21,C 20,C 19) -173.82 -0.000011 0.14 -173.68 |
|
374. D(H 66,C 21,C 20,C 40) -179.53 -0.000011 0.09 -179.44 |
|
375. D(H 66,C 21,C 20,C 19) 4.71 -0.000011 0.11 4.82 |
|
376. D(C 22,C 21,C 20,C 40) 1.94 -0.000010 0.12 2.06 |
|
377. D(C 42,C 22,C 21,H 66) -175.89 0.000003 0.05 -175.84 |
|
378. D(C 42,C 22,C 21,C 20) 2.67 0.000003 0.02 2.70 |
|
379. D(C 23,C 22,C 21,H 66) 3.16 0.000009 -0.01 3.15 |
|
380. D(C 23,C 22,C 21,C 20) -178.28 0.000009 -0.04 -178.31 |
|
381. D(H 67,C 23,C 22,C 42) -178.59 -0.000002 0.07 -178.52 |
|
382. D(H 67,C 23,C 22,C 21) 2.37 -0.000008 0.13 2.50 |
|
383. D(C 24,C 23,C 22,C 42) 1.72 -0.000017 0.13 1.86 |
|
384. D(C 24,C 23,C 22,C 21) -177.32 -0.000023 0.19 -177.12 |
|
385. D(C 29,C 24,C 23,H 67) -178.34 -0.000005 0.07 -178.28 |
|
386. D(C 29,C 24,C 23,C 22) 1.35 0.000009 0.00 1.35 |
|
387. D(C 25,C 24,C 23,H 67) 0.42 0.000008 -0.04 0.38 |
|
388. D(C 25,C 24,C 23,C 22) -179.89 0.000022 -0.10 -179.99 |
|
389. D(H 68,C 25,C 24,C 29) 179.76 -0.000013 0.12 179.87 |
|
390. D(H 68,C 25,C 24,C 23) 0.99 -0.000026 0.22 1.21 |
|
391. D(C 26,C 25,C 24,C 29) 0.06 -0.000025 0.17 0.23 |
|
392. D(C 26,C 25,C 24,C 23) -178.71 -0.000038 0.27 -178.44 |
|
393. D(H 69,C 26,C 25,H 68) 0.57 0.000004 -0.01 0.56 |
|
394. D(H 69,C 26,C 25,C 24) -179.74 0.000016 -0.07 -179.80 |
|
395. D(C 27,C 26,C 25,H 68) -178.84 -0.000005 0.02 -178.82 |
|
396. D(C 27,C 26,C 25,C 24) 0.85 0.000007 -0.03 0.81 |
|
397. D(C 28,C 27,C 26,H 69) 179.94 0.000013 -0.11 179.83 |
|
398. D(C 28,C 27,C 26,C 25) -0.64 0.000022 -0.14 -0.78 |
|
399. D(C 0,C 27,C 26,H 69) -0.28 0.000030 -0.28 -0.57 |
|
400. D(C 0,C 27,C 26,C 25) 179.14 0.000039 -0.31 178.83 |
|
401. D(C 28,C 27,C 0,H 43) 168.80 0.000010 -0.12 168.68 |
|
402. D(C 28,C 27,C 0,C 1) -12.97 -0.000016 0.03 -12.94 |
|
403. D(C 26,C 27,C 0,H 43) -10.98 -0.000008 0.05 -10.93 |
|
404. D(C 26,C 27,C 0,C 1) 167.25 -0.000034 0.20 167.45 |
|
405. D(C 33,C 28,C 27,C 26) 173.12 -0.000007 0.01 173.13 |
|
406. D(C 33,C 28,C 27,C 0) -6.66 -0.000024 0.18 -6.48 |
|
407. D(C 29,C 28,C 27,C 26) -0.50 -0.000031 0.18 -0.32 |
|
408. D(C 29,C 28,C 27,C 0) 179.71 -0.000049 0.35 180.06 |
|
409. D(C 30,C 29,C 28,C 33) 8.67 0.000012 0.03 8.71 |
|
410. D(C 30,C 29,C 28,C 27) -177.77 0.000033 -0.14 -177.91 |
|
411. D(C 24,C 29,C 28,C 33) -172.15 -0.000007 0.12 -172.03 |
|
412. D(C 24,C 29,C 28,C 27) 1.40 0.000013 -0.05 1.35 |
|
413. D(C 30,C 29,C 24,C 25) 178.01 -0.000005 -0.04 177.97 |
|
414. D(C 30,C 29,C 24,C 23) -3.18 0.000008 -0.14 -3.32 |
|
415. D(C 28,C 29,C 24,C 25) -1.17 0.000015 -0.12 -1.29 |
|
416. D(C 28,C 29,C 24,C 23) 177.64 0.000028 -0.23 177.41 |
|
417. D(C 42,C 30,C 29,C 28) -178.92 -0.000036 0.22 -178.70 |
|
418. D(C 42,C 30,C 29,C 24) 1.91 -0.000017 0.13 2.04 |
|
419. D(C 31,C 30,C 29,C 28) 5.30 -0.000016 0.12 5.42 |
|
420. D(C 31,C 30,C 29,C 24) -173.86 0.000003 0.03 -173.84 |
|
421. D(C 34,C 31,C 30,C 42) -1.62 0.000007 -0.20 -1.82 |
|
422. D(C 34,C 31,C 30,C 29) 174.13 -0.000011 -0.09 174.04 |
|
423. D(C 32,C 31,C 30,C 42) 179.54 0.000025 -0.19 179.35 |
|
424. D(C 32,C 31,C 30,C 29) -4.70 0.000007 -0.09 -4.79 |
|
425. D(C 33,C 32,C 31,C 34) 171.34 0.000030 -0.08 171.25 |
|
426. D(C 33,C 32,C 31,C 30) -9.83 0.000013 -0.09 -9.92 |
|
427. D(C 5,C 32,C 31,C 34) -6.16 -0.000024 0.20 -5.95 |
|
428. D(C 5,C 32,C 31,C 30) 172.68 -0.000041 0.20 172.88 |
|
429. D(C 33,C 32,C 5,C 6) -175.72 -0.000018 0.08 -175.64 |
|
430. D(C 33,C 32,C 5,C 4) 6.78 -0.000003 0.24 7.02 |
|
431. D(C 31,C 32,C 5,C 6) 1.76 0.000037 -0.21 1.55 |
|
432. D(C 31,C 32,C 5,C 4) -175.74 0.000051 -0.05 -175.79 |
|
433. D(H 70,C 33,C 32,C 5) 84.00 0.000008 0.05 84.05 |
|
434. D(C 28,C 33,C 32,C 31) 22.34 -0.000029 0.23 22.58 |
|
435. D(C 28,C 33,C 32,C 5) -160.15 0.000025 -0.06 -160.21 |
|
436. D(C 2,C 33,C 32,C 5) -32.02 -0.000009 0.06 -31.96 |
|
437. D(H 70,C 33,C 28,C 29) 94.71 0.000032 -0.30 94.41 |
|
438. D(H 70,C 33,C 28,C 27) -78.97 0.000014 -0.14 -79.11 |
|
439. D(C 32,C 33,C 28,C 29) -21.86 0.000011 -0.20 -22.06 |
|
440. D(C 32,C 33,C 28,C 27) 164.45 -0.000007 -0.04 164.42 |
|
441. D(C 2,C 33,C 28,C 29) -149.58 0.000075 -0.35 -149.93 |
|
442. D(C 2,C 33,C 28,C 27) 36.73 0.000057 -0.18 36.55 |
|
443. D(H 70,C 33,C 2,H 45) -173.05 0.000014 -0.12 -173.17 |
|
444. D(H 70,C 33,C 2,C 3) -55.65 -0.000010 -0.10 -55.75 |
|
445. D(H 70,C 33,C 2,C 1) 68.16 0.000000 -0.06 68.11 |
|
446. D(C 32,C 33,C 2,H 45) -57.26 0.000029 -0.16 -57.42 |
|
447. D(C 32,C 33,C 2,C 3) 60.14 0.000005 -0.14 60.01 |
|
448. D(C 2,C 33,C 32,C 31) 150.48 -0.000063 0.36 150.83 |
|
449. D(C 32,C 33,C 2,C 1) -176.05 0.000015 -0.10 -176.14 |
|
450. D(C 28,C 33,C 2,H 45) 72.24 -0.000022 -0.06 72.18 |
|
451. D(C 28,C 33,C 2,C 3) -170.36 -0.000046 -0.03 -170.39 |
|
452. D(H 70,C 33,C 32,C 31) -93.50 -0.000046 0.34 -93.16 |
|
453. D(C 28,C 33,C 2,C 1) -46.54 -0.000036 0.00 -46.54 |
|
454. D(C 36,C 34,C 31,C 32) -174.84 -0.000011 0.05 -174.79 |
|
455. D(C 36,C 34,C 31,C 30) 6.30 0.000006 0.06 6.36 |
|
456. D(C 35,C 34,C 31,C 32) 4.49 0.000000 -0.04 4.46 |
|
457. D(C 35,C 34,C 31,C 30) -174.36 0.000017 -0.03 -174.39 |
|
458. D(C 10,C 35,C 34,C 31) -178.31 0.000035 -0.33 -178.64 |
|
459. D(C 6,C 35,C 34,C 36) -179.18 0.000025 -0.22 -179.40 |
|
460. D(C 6,C 35,C 34,C 31) 1.48 0.000014 -0.13 1.34 |
|
461. D(C 34,C 35,C 10,C 11) 5.19 -0.000031 0.16 5.35 |
|
462. D(C 34,C 35,C 10,C 9) -175.38 -0.000043 0.35 -175.03 |
|
463. D(C 6,C 35,C 10,C 11) -174.59 -0.000009 -0.05 -174.63 |
|
464. D(C 6,C 35,C 10,C 9) 4.85 -0.000021 0.14 4.99 |
|
465. D(C 34,C 35,C 6,C 7) 175.19 -0.000016 0.16 175.35 |
|
466. D(C 34,C 35,C 6,C 5) -5.92 -0.000008 0.14 -5.78 |
|
467. D(C 10,C 35,C 6,C 7) -5.03 -0.000038 0.36 -4.67 |
|
468. D(C 10,C 35,C 34,C 36) 1.04 0.000047 -0.42 0.61 |
|
469. D(C 10,C 35,C 6,C 5) 173.86 -0.000030 0.35 174.21 |
|
470. D(C 41,C 36,C 34,C 35) 174.08 -0.000028 0.28 174.36 |
|
471. D(C 41,C 36,C 34,C 31) -6.58 -0.000016 0.19 -6.39 |
|
472. D(C 37,C 36,C 34,C 35) -6.37 -0.000018 0.23 -6.14 |
|
473. D(C 37,C 36,C 34,C 31) 172.97 -0.000006 0.14 173.11 |
|
474. D(C 38,C 37,C 36,C 34) -179.36 -0.000029 0.39 -178.96 |
|
475. D(C 11,C 37,C 36,C 41) -174.86 -0.000023 0.18 -174.68 |
|
476. D(C 11,C 37,C 36,C 34) 5.59 -0.000033 0.23 5.82 |
|
477. D(C 38,C 37,C 11,C 12) 0.65 0.000019 -0.54 0.11 |
|
478. D(C 38,C 37,C 11,C 10) -174.36 0.000052 -0.67 -175.03 |
|
479. D(C 36,C 37,C 11,C 12) 175.63 0.000024 -0.38 175.26 |
|
480. D(C 38,C 37,C 36,C 41) 0.19 -0.000019 0.34 0.54 |
|
481. D(C 36,C 37,C 11,C 10) 0.62 0.000056 -0.50 0.12 |
|
482. D(C 39,C 38,C 37,C 36) -7.59 -0.000001 -0.07 -7.66 |
|
483. D(C 39,C 38,C 37,C 11) 167.40 0.000001 0.10 167.51 |
|
484. D(C 14,C 38,C 37,C 36) 173.43 0.000004 -0.25 173.18 |
|
485. D(C 14,C 38,C 37,C 11) -11.57 0.000005 -0.09 -11.66 |
|
486. D(C 39,C 38,C 14,C 15) -6.21 -0.000017 0.17 -6.04 |
|
487. D(C 39,C 38,C 14,C 13) 170.11 -0.000020 0.38 170.49 |
|
488. D(C 37,C 38,C 14,C 15) 172.78 -0.000021 0.35 173.13 |
|
489. D(C 37,C 38,C 14,C 13) -10.91 -0.000024 0.57 -10.34 |
|
490. D(C 40,C 39,C 38,C 14) -170.47 0.000013 -0.07 -170.55 |
|
491. D(C 17,C 39,C 38,C 37) -169.54 0.000012 -0.23 -169.77 |
|
492. D(C 17,C 39,C 38,C 14) 9.45 0.000008 -0.05 9.40 |
|
493. D(C 40,C 39,C 17,C 18) -8.90 0.000007 -0.14 -9.04 |
|
494. D(C 40,C 39,C 17,C 16) 174.26 0.000003 -0.10 174.16 |
|
495. D(C 38,C 39,C 17,C 18) 171.18 0.000012 -0.17 171.01 |
|
496. D(C 40,C 39,C 38,C 37) 10.53 0.000018 -0.26 10.28 |
|
497. D(C 38,C 39,C 17,C 16) -5.66 0.000008 -0.12 -5.79 |
|
498. D(C 41,C 40,C 20,C 21) -5.07 0.000007 -0.11 -5.17 |
|
499. D(C 41,C 40,C 20,C 19) 170.84 0.000008 -0.13 170.72 |
|
500. D(C 39,C 40,C 20,C 21) 178.07 0.000007 -0.08 178.00 |
|
501. D(C 39,C 40,C 20,C 19) -6.02 0.000008 -0.10 -6.12 |
|
502. D(C 41,C 40,C 39,C 38) -6.08 -0.000018 0.30 -5.78 |
|
503. D(C 41,C 40,C 39,C 17) 173.99 -0.000012 0.28 174.27 |
|
504. D(C 20,C 40,C 39,C 38) 170.78 -0.000018 0.27 171.06 |
|
505. D(C 20,C 40,C 39,C 17) -9.14 -0.000013 0.25 -8.89 |
|
506. D(C 42,C 41,C 40,C 39) -179.64 0.000006 -0.08 -179.71 |
|
507. D(C 42,C 41,C 40,C 20) 3.48 0.000006 -0.05 3.44 |
|
508. D(C 36,C 41,C 40,C 39) -1.30 -0.000002 -0.03 -1.33 |
|
509. D(C 36,C 41,C 40,C 20) -178.18 -0.000002 0.00 -178.18 |
|
510. D(C 42,C 41,C 36,C 37) -177.41 0.000011 -0.25 -177.66 |
|
511. D(C 42,C 41,C 36,C 34) 2.14 0.000021 -0.30 1.84 |
|
512. D(C 40,C 41,C 36,C 37) 4.25 0.000019 -0.30 3.95 |
|
513. D(C 40,C 41,C 36,C 34) -176.20 0.000030 -0.35 -176.55 |
|
514. D(C 30,C 42,C 41,C 36) 2.54 -0.000010 0.16 2.70 |
|
515. D(C 22,C 42,C 41,C 40) 1.13 -0.000013 0.18 1.32 |
|
516. D(C 22,C 42,C 41,C 36) -177.22 -0.000004 0.14 -177.08 |
|
517. D(C 41,C 42,C 30,C 31) -2.80 -0.000003 0.09 -2.71 |
|
518. D(C 41,C 42,C 30,C 29) -178.58 0.000014 -0.02 -178.60 |
|
519. D(C 22,C 42,C 30,C 31) 176.96 -0.000008 0.11 177.07 |
|
520. D(C 22,C 42,C 30,C 29) 1.17 0.000009 0.01 1.18 |
|
521. D(C 41,C 42,C 22,C 23) 176.75 0.000003 -0.12 176.63 |
|
522. D(C 41,C 42,C 22,C 21) -4.18 0.000009 -0.17 -4.35 |
|
523. D(C 30,C 42,C 22,C 23) -3.01 0.000008 -0.14 -3.15 |
|
524. D(C 30,C 42,C 41,C 40) -179.11 -0.000019 0.21 -178.90 |
|
525. D(C 30,C 42,C 22,C 21) 176.06 0.000014 -0.20 175.87 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 67 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.978996 -2.648296 4.464111 |
|
C 5.847526 -2.155598 3.234065 |
|
C 6.960610 -1.394946 2.575421 |
|
C 6.960710 -1.515339 1.056984 |
|
C 8.019052 -0.591976 0.458612 |
|
C 9.324245 -0.536752 1.218094 |
|
C 10.401392 0.134172 0.649158 |
|
C 10.258508 0.802310 -0.689631 |
|
C 11.251051 1.945719 -0.829931 |
|
C 12.666452 1.426649 -0.634627 |
|
C 12.809607 0.750655 0.702000 |
|
C 14.030392 0.678355 1.324538 |
|
C 15.267642 1.263697 0.692510 |
|
C 16.539601 0.567417 1.164131 |
|
C 16.587762 0.481202 2.657727 |
|
C 17.751882 0.631404 3.369764 |
|
C 17.759504 0.488247 4.759555 |
|
C 16.625836 0.100685 5.430209 |
|
C 16.585081 -0.019042 6.925557 |
|
C 15.705847 -1.189570 7.351305 |
|
C 14.354737 -1.125570 6.699911 |
|
C 13.238506 -1.583087 7.325171 |
|
C 11.981458 -1.646485 6.665190 |
|
C 10.835677 -2.081170 7.314321 |
|
C 9.617444 -2.196132 6.640859 |
|
C 8.438148 -2.637359 7.285903 |
|
C 7.270690 -2.769980 6.596177 |
|
C 7.210950 -2.486736 5.215098 |
|
C 8.349711 -2.054004 4.559957 |
|
C 9.560352 -1.886934 5.251744 |
|
C 10.711441 -1.401977 4.585811 |
|
C 10.626232 -0.963290 3.217411 |
|
C 9.442048 -1.098316 2.493399 |
|
C 8.313675 -1.906306 3.067536 |
|
C 11.754620 -0.364903 2.609690 |
|
C 11.649367 0.177773 1.306875 |
|
C 12.994620 -0.321134 3.294965 |
|
C 14.141163 0.141001 2.634571 |
|
C 15.392468 0.159642 3.329990 |
|
C 15.435493 -0.129051 4.708639 |
|
C 14.275583 -0.650961 5.357614 |
|
C 13.074148 -0.757332 4.650767 |
|
C 11.912871 -1.270050 5.290548 |
|
H 5.162318 -3.161092 4.952509 |
|
H 4.916896 -2.235985 2.690606 |
|
H 6.856797 -0.331887 2.843742 |
|
H 5.981752 -1.253381 0.648592 |
|
H 7.167754 -2.552937 0.783025 |
|
H 7.611545 0.425394 0.427818 |
|
H 8.212320 -0.893995 -0.573697 |
|
H 9.246915 1.190310 -0.814067 |
|
H 10.430582 0.067694 -1.484560 |
|
H 11.153227 2.411704 -1.812773 |
|
H 11.036839 2.703324 -0.072229 |
|
H 12.905683 0.713282 -1.431536 |
|
H 13.365281 2.260543 -0.711114 |
|
H 15.320183 2.326388 0.958433 |
|
H 15.214193 1.192125 -0.393960 |
|
H 16.553159 -0.453131 0.763676 |
|
H 17.419244 1.086743 0.779008 |
|
H 18.670680 0.874408 2.854769 |
|
H 18.673611 0.669609 5.307345 |
|
H 16.167037 0.908786 7.333331 |
|
H 17.593667 -0.133389 7.327578 |
|
H 16.185862 -2.125175 7.040636 |
|
H 15.602530 -1.215725 8.437879 |
|
H 13.293165 -1.935354 8.346393 |
|
H 10.885157 -2.342850 8.362301 |
|
H 8.485110 -2.873183 8.339571 |
|
H 6.372751 -3.104657 7.096527 |
|
H 8.431336 -2.933705 2.671896 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.298665 -5.004554 8.435948 |
|
1 C 6.0000 0 12.011 11.050222 -4.073490 6.111498 |
|
2 C 6.0000 0 12.011 13.153646 -2.636066 4.866841 |
|
3 C 6.0000 0 12.011 13.153836 -2.863577 1.997410 |
|
4 C 6.0000 0 12.011 15.153812 -1.118673 0.866651 |
|
5 C 6.0000 0 12.011 17.620269 -1.014315 2.301865 |
|
6 C 6.0000 0 12.011 19.655781 0.253549 1.226731 |
|
7 C 6.0000 0 12.011 19.385771 1.516146 -1.303214 |
|
8 C 6.0000 0 12.011 21.261404 3.676876 -1.568342 |
|
9 C 6.0000 0 12.011 23.936126 2.695977 -1.199271 |
|
10 C 6.0000 0 12.011 24.206649 1.418532 1.326588 |
|
11 C 6.0000 0 12.011 26.513599 1.281905 2.503015 |
|
12 C 6.0000 0 12.011 28.851663 2.388041 1.308654 |
|
13 C 6.0000 0 12.011 31.255316 1.072263 2.199888 |
|
14 C 6.0000 0 12.011 31.346327 0.909340 5.022376 |
|
15 C 6.0000 0 12.011 33.546194 1.193180 6.367932 |
|
16 C 6.0000 0 12.011 33.560598 0.922654 8.994256 |
|
17 C 6.0000 0 12.011 31.418277 0.190267 10.261609 |
|
18 C 6.0000 0 12.011 31.341261 -0.035984 13.087406 |
|
19 C 6.0000 0 12.011 29.679750 -2.247961 13.891952 |
|
20 C 6.0000 0 12.011 27.126522 -2.127019 12.660997 |
|
21 C 6.0000 0 12.011 25.017152 -2.991602 13.842568 |
|
22 C 6.0000 0 12.011 22.641674 -3.111405 12.595384 |
|
23 C 6.0000 0 12.011 20.476463 -3.932842 13.822064 |
|
24 C 6.0000 0 12.011 18.174335 -4.150088 12.549404 |
|
25 C 6.0000 0 12.011 15.945789 -4.983887 13.768361 |
|
26 C 6.0000 0 12.011 13.739612 -5.234503 12.464967 |
|
27 C 6.0000 0 12.011 13.626721 -4.699250 9.855107 |
|
28 C 6.0000 0 12.011 15.778667 -3.881505 8.617069 |
|
29 C 6.0000 0 12.011 18.066447 -3.565788 9.924358 |
|
30 C 6.0000 0 12.011 20.241690 -2.649354 8.665927 |
|
31 C 6.0000 0 12.011 20.080668 -1.820354 6.080025 |
|
32 C 6.0000 0 12.011 17.842885 -2.075517 4.711842 |
|
33 C 6.0000 0 12.011 15.710568 -3.602397 5.796803 |
|
34 C 6.0000 0 12.011 22.213013 -0.689566 4.931599 |
|
35 C 6.0000 0 12.011 22.014113 0.335942 2.469635 |
|
36 C 6.0000 0 12.011 24.556274 -0.606855 6.226582 |
|
37 C 6.0000 0 12.011 26.722925 0.266454 4.978618 |
|
38 C 6.0000 0 12.011 29.087548 0.301680 6.292770 |
|
39 C 6.0000 0 12.011 29.168855 -0.243871 8.898038 |
|
40 C 6.0000 0 12.011 26.976942 -1.230138 10.124424 |
|
41 C 6.0000 0 12.011 24.706559 -1.431150 8.788676 |
|
42 C 6.0000 0 12.011 22.512064 -2.400047 9.997687 |
|
43 H 1.0000 0 1.008 9.755367 -5.973599 9.358886 |
|
44 H 1.0000 0 1.008 9.291587 -4.225400 5.084509 |
|
45 H 1.0000 0 1.008 12.957468 -0.627176 5.373894 |
|
46 H 1.0000 0 1.008 11.303873 -2.368546 1.225662 |
|
47 H 1.0000 0 1.008 13.545092 -4.824351 1.479703 |
|
48 H 1.0000 0 1.008 14.383735 0.803877 0.808459 |
|
49 H 1.0000 0 1.008 15.519035 -1.689406 -1.084130 |
|
50 H 1.0000 0 1.008 17.474136 2.249359 -1.538363 |
|
51 H 1.0000 0 1.008 19.710943 0.127922 -2.805412 |
|
52 H 1.0000 0 1.008 21.076545 4.557461 -3.425644 |
|
53 H 1.0000 0 1.008 20.856603 5.108542 -0.136493 |
|
54 H 1.0000 0 1.008 24.388206 1.347908 -2.705211 |
|
55 H 1.0000 0 1.008 25.256720 4.271806 -1.343811 |
|
56 H 1.0000 0 1.008 28.950951 4.396236 1.811176 |
|
57 H 1.0000 0 1.008 28.750658 2.252790 -0.744477 |
|
58 H 1.0000 0 1.008 31.280937 -0.856294 1.443138 |
|
59 H 1.0000 0 1.008 32.917600 2.053646 1.472112 |
|
60 H 1.0000 0 1.008 35.282472 1.652391 5.394731 |
|
61 H 1.0000 0 1.008 35.288011 1.265377 10.029428 |
|
62 H 1.0000 0 1.008 30.551273 1.717356 13.857986 |
|
63 H 1.0000 0 1.008 33.247212 -0.252069 13.847115 |
|
64 H 1.0000 0 1.008 30.586847 -4.015999 13.304873 |
|
65 H 1.0000 0 1.008 29.484508 -2.297388 15.945281 |
|
66 H 1.0000 0 1.008 25.120441 -3.657289 15.772397 |
|
67 H 1.0000 0 1.008 20.569966 -4.427345 15.802459 |
|
68 H 1.0000 0 1.008 16.034534 -5.429529 15.759506 |
|
69 H 1.0000 0 1.008 12.042755 -5.866952 13.410493 |
|
70 H 1.0000 0 1.008 15.932916 -5.543900 5.049152 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
|
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
|
|
|
for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
|
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
|
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
|
DOI: 10.1002/anie.202004239 |
|
|
|
for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
|
|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
|
147, 034112. DOI: 10.1063/1.4993215 |
|
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
|
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
|
DOI: 10.1063/1.5090222 |
|
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
|
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
|
|
|
for sTDA-xTB: |
|
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
|
DOI: 10.1063/1.4959605 |
|
|
|
in the mass-spec context: |
|
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
|
DOI: 10.1039/c7sc00601b |
|
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
|
DOI: 10.1021/acsomega.9b02011 |
|
|
|
for metadynamics refer to: |
|
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
|
DOI: 10.1021/acs.jctc.9b00143 |
|
|
|
for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
|
DOI: 10.1021/acs.jctc.0c01306 |
|
|
|
with help from (in alphabetical order) |
|
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
|
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
|
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
|
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
|
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
|
|
|
* started run on 2022/08/04 at 09:42:07.045 |
|
|
|
------------------------------------------------- |
|
| Calculation Setup | |
|
------------------------------------------------- |
|
|
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
|
hostname : compute |
|
calculation namespace : cmmd |
|
coordinate file : cmmd_XTB.xyz |
|
number of atoms : 71 |
|
number of electrons : 200 |
|
charge : 0 |
|
spin : 0.0 |
|
first test random number : 0.81478929054359 |
|
|
|
ID Z sym. atoms |
|
1 6 C 1-43 |
|
2 1 H 44-71 |
|
|
|
------------------------------------------------- |
|
| G F N 2 - x T B | |
|
------------------------------------------------- |
|
|
|
Reference 10.1021/acs.jctc.8b01176 |
|
* Hamiltonian: |
|
H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
|
zeta-weighting 0.500000 |
|
* Dispersion: |
|
s8 2.700000 |
|
a1 0.520000 |
|
a2 5.000000 |
|
s9 5.000000 |
|
* Repulsion: |
|
kExp 1.500000 1.000000 |
|
rExp 1.000000 |
|
* Coulomb: |
|
alpha 2.000000 |
|
third order shell-resolved |
|
anisotropic true |
|
a3 3.000000 |
|
a5 4.000000 |
|
cn-shift 1.200000 |
|
cn-exp 4.000000 |
|
max-rad 5.000000 |
|
|
|
q/qsh data taken from xtbrestart |
|
CAMM data taken from xtbrestart |
|
|
|
................................................... |
|
: SETUP : |
|
:.................................................: |
|
: # basis functions 200 : |
|
: # atomic orbitals 200 : |
|
: # shells 114 : |
|
: # electrons 200 : |
|
: max. iterations 250 : |
|
: Hamiltonian GFN2-xTB : |
|
: restarted? true : |
|
: GBSA solvation false : |
|
: PC potential false : |
|
: electronic temp. 300.0000000 K : |
|
: accuracy 1.0000000 : |
|
: -> integral cutoff 0.2500000E+02 : |
|
: -> integral neglect 0.1000000E-07 : |
|
: -> SCF convergence 0.1000000E-05 Eh : |
|
: -> wf. convergence 0.1000000E-03 e : |
|
: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5169648 -0.108517E+03 0.386E-02 1.50 0.0 T |
|
2 -108.5169649 -0.153193E-06 0.226E-02 1.50 1.0 T |
|
3 -108.5169645 0.429107E-06 0.223E-03 1.50 5.3 T |
|
4 -108.5169650 -0.522105E-06 0.489E-04 1.50 24.3 T |
|
5 -108.5169650 -0.519232E-08 0.282E-04 1.50 42.1 T |
|
|
|
*** convergence criteria satisfied after 5 iterations *** |
|
|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6501360 -17.6911 |
|
... ... ... ... |
|
94 2.0000 -0.3842281 -10.4554 |
|
95 2.0000 -0.3828691 -10.4184 |
|
96 2.0000 -0.3815487 -10.3825 |
|
97 2.0000 -0.3745022 -10.1907 |
|
98 2.0000 -0.3672602 -9.9937 |
|
99 2.0000 -0.3631439 -9.8816 |
|
100 2.0000 -0.3346690 -9.1068 (HOMO) |
|
101 -0.2793921 -7.6026 (LUMO) |
|
102 -0.2452273 -6.6730 |
|
103 -0.2396538 -6.5213 |
|
104 -0.2283447 -6.2136 |
|
105 -0.2188082 -5.9541 |
|
... ... ... |
|
200 0.7625770 20.7508 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552768 Eh 1.5042 eV |
|
Fermi-level -0.3070305 Eh -8.3547 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.132 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.467%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.212%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.268%) |
|
integral evaluation ... 0 min, 0.021 sec ( 15.789%) |
|
iterations ... 0 min, 0.035 sec ( 26.781%) |
|
molecular gradient ... 0 min, 0.073 sec ( 54.851%) |
|
printout ... 0 min, 0.001 sec ( 0.621%) |
|
|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.584605536058 Eh :: |
|
:: gradient norm 0.000727678021 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.504158848626 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.516965013990 Eh :: |
|
:: -> isotropic ES 0.005512100129 Eh :: |
|
:: -> anisotropic ES 0.011797687537 Eh :: |
|
:: -> anisotropic XC 0.046776819050 Eh :: |
|
:: -> dispersion -0.113168351543 Eh :: |
|
:: repulsion energy 1.932603444070 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
|
:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
|
|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.584605536058 Eh | |
|
| GRADIENT NORM 0.000727678021 Eh/α | |
|
| HOMO-LUMO GAP 1.504158848626 eV | |
|
------------------------------------------------- |
|
|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:07.209 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.164 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.163 sec |
|
* ratio c/w: 0.995 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.133 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.132 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.584605536060 |
|
------------------------- -------------------- |
|
|
|
------------------------------------------------------------------------------ |
|
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 .... (new redundants).... done |
|
Validating the new internal coordinates .... (new 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 .... 71 |
|
Number of internal coordinates .... 525 |
|
Current Energy .... -106.584605536 Eh |
|
Current gradient norm .... 0.000727678 Eh/bohr |
|
Maximum allowed component of the step .... 0.300 |
|
Current trust radius .... 0.300 |
|
Updating the Hessian (BFGS) .... done |
|
Forming the augmented Hessian .... done |
|
Diagonalizing the augmented Hessian .... done |
|
Last element of RFO vector .... 0.999814074 |
|
Lowest eigenvalues of augmented Hessian: |
|
-0.000003098 0.002617003 0.004313840 0.007422955 0.014254324 |
|
Length of the computed step .... 0.019286153 |
|
The final length of the internal step .... 0.019286153 |
|
Converting the step to cartesian space: |
|
Initial RMS(Int)= 0.0008417167 |
|
Transforming coordinates: |
|
Iter 0: RMS(Cart)= 0.0037803118 RMS(Int)= 0.0008411598 |
|
Iter 1: RMS(Cart)= 0.0000048129 RMS(Int)= 0.0000020417 |
|
Iter 2: RMS(Cart)= 0.0000000151 RMS(Int)= 0.0000000063 |
|
done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0000202957 0.0000050000 NO |
|
RMS gradient 0.0000193013 0.0001000000 YES |
|
MAX gradient 0.0001206459 0.0003000000 YES |
|
RMS step 0.0008417167 0.0020000000 YES |
|
MAX step 0.0040675352 0.0040000000 NO |
|
........................................................ |
|
Max(Bonds) 0.0001 Max(Angles) 0.04 |
|
Max(Dihed) 0.23 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 |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 -0.000008 0.0000 1.3316 |
|
2. B(C 2,C 1) 1.5005 0.000005 0.0000 1.5005 |
|
3. B(C 3,C 2) 1.5232 -0.000018 -0.0000 1.5232 |
|
4. B(C 4,C 3) 1.5267 -0.000022 -0.0000 1.5267 |
|
5. B(C 5,C 4) 1.5111 -0.000001 0.0000 1.5111 |
|
6. B(C 6,C 5) 1.3907 -0.000004 -0.0000 1.3907 |
|
7. B(C 7,C 6) 1.5031 -0.000040 0.0000 1.5031 |
|
8. B(C 8,C 7) 1.5206 -0.000034 0.0000 1.5206 |
|
9. B(C 9,C 8) 1.5202 0.000004 0.0000 1.5202 |
|
10. B(C 10,C 9) 1.5047 0.000031 0.0000 1.5047 |
|
11. B(C 11,C 10) 1.3723 0.000121 -0.0001 1.3722 |
|
12. B(C 12,C 11) 1.5076 0.000049 -0.0001 1.5076 |
|
13. B(C 13,C 12) 1.5248 0.000096 -0.0001 1.5247 |
|
14. B(C 14,C 13) 1.4969 -0.000021 0.0001 1.4969 |
|
15. B(C 15,C 14) 1.3729 -0.000044 0.0001 1.3729 |
|
16. B(C 16,C 15) 1.3972 -0.000047 0.0000 1.3972 |
|
17. B(C 17,C 16) 1.3730 -0.000061 0.0001 1.3731 |
|
18. B(C 18,C 17) 1.5007 -0.000008 0.0000 1.5007 |
|
19. B(C 19,C 18) 1.5246 -0.000007 -0.0000 1.5246 |
|
20. B(C 20,C 19) 1.5013 -0.000014 0.0000 1.5013 |
|
21. B(C 21,C 20) 1.3588 -0.000023 0.0000 1.3588 |
|
22. B(C 22,C 21) 1.4212 -0.000040 0.0000 1.4212 |
|
23. B(C 23,C 22) 1.3868 0.000004 0.0000 1.3868 |
|
24. B(C 24,C 23) 1.3967 -0.000016 0.0000 1.3968 |
|
25. B(C 25,C 24) 1.4147 -0.000009 0.0000 1.4148 |
|
26. B(C 26,C 25) 1.3625 0.000006 0.0000 1.3625 |
|
27. B(C 27,C 26) 1.4111 -0.000015 0.0000 1.4111 |
|
28. B(C 27,C 0) 1.4518 0.000002 0.0000 1.4518 |
|
29. B(C 28,C 27) 1.3832 0.000019 -0.0000 1.3832 |
|
30. B(C 29,C 28) 1.4043 -0.000022 0.0000 1.4043 |
|
31. B(C 29,C 24) 1.4243 0.000004 -0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4155 0.000007 -0.0000 1.4155 |
|
33. B(C 31,C 30) 1.4395 -0.000024 0.0000 1.4396 |
|
34. B(C 32,C 31) 1.3945 -0.000002 -0.0000 1.3945 |
|
35. B(C 32,C 5) 1.3984 -0.000034 0.0001 1.3985 |
|
36. B(C 33,C 32) 1.5019 -0.000010 -0.0000 1.5019 |
|
37. B(C 33,C 28) 1.5001 -0.000004 -0.0000 1.5001 |
|
38. B(C 33,C 2) 1.5279 -0.000005 -0.0000 1.5279 |
|
39. B(C 34,C 31) 1.4144 0.000010 -0.0000 1.4144 |
|
40. B(C 35,C 34) 1.4152 0.000036 -0.0001 1.4152 |
|
41. B(C 35,C 10) 1.4284 -0.000011 0.0000 1.4284 |
|
42. B(C 35,C 6) 1.4114 0.000038 -0.0000 1.4114 |
|
43. B(C 36,C 34) 1.4174 -0.000004 -0.0000 1.4174 |
|
44. B(C 37,C 36) 1.4015 0.000040 -0.0000 1.4015 |
|
45. B(C 37,C 11) 1.4203 0.000004 0.0000 1.4203 |
|
46. B(C 38,C 37) 1.4317 0.000051 -0.0000 1.4317 |
|
47. B(C 38,C 14) 1.4086 0.000043 -0.0001 1.4085 |
|
48. B(C 39,C 38) 1.4092 0.000031 0.0000 1.4092 |
|
49. B(C 39,C 17) 1.4108 0.000015 -0.0000 1.4108 |
|
50. B(C 40,C 39) 1.4279 0.000007 0.0000 1.4279 |
|
51. B(C 40,C 20) 1.4259 0.000009 -0.0000 1.4259 |
|
52. B(C 41,C 40) 1.3980 -0.000010 -0.0000 1.3980 |
|
53. B(C 41,C 36) 1.4265 0.000034 -0.0000 1.4264 |
|
54. B(C 42,C 41) 1.4215 0.000015 0.0000 1.4215 |
|
55. B(C 42,C 30) 1.3991 -0.000000 -0.0000 1.3991 |
|
56. B(C 42,C 22) 1.4269 0.000005 -0.0000 1.4269 |
|
57. B(H 43,C 0) 1.0810 0.000001 -0.0000 1.0810 |
|
58. B(H 44,C 1) 1.0807 0.000000 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 -0.000000 0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0926 -0.000001 0.0000 1.0926 |
|
61. B(H 47,C 3) 1.0929 0.000004 -0.0000 1.0929 |
|
62. B(H 48,C 4) 1.0964 0.000008 0.0000 1.0964 |
|
63. B(H 49,C 4) 1.0928 0.000010 -0.0000 1.0928 |
|
64. B(H 50,C 7) 1.0906 0.000013 -0.0000 1.0905 |
|
65. B(H 51,C 7) 1.0960 0.000004 -0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 0.000001 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 -0.000002 0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 -0.000000 0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0907 -0.000012 0.0000 1.0907 |
|
70. B(H 56,C 12) 1.0967 -0.000003 0.0000 1.0967 |
|
71. B(H 57,C 12) 1.0901 -0.000059 0.0000 1.0902 |
|
72. B(H 58,C 13) 1.0964 0.000015 -0.0000 1.0964 |
|
73. B(H 59,C 13) 1.0917 -0.000058 0.0001 1.0918 |
|
74. B(H 60,C 15) 1.0810 0.000003 -0.0000 1.0810 |
|
75. B(H 61,C 16) 1.0810 0.000007 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0963 0.000008 -0.0000 1.0963 |
|
77. B(H 63,C 18) 1.0918 -0.000003 0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0965 0.000001 -0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0918 0.000002 0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0817 0.000003 -0.0000 1.0817 |
|
81. B(H 67,C 23) 1.0813 0.000000 -0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0808 -0.000000 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 0.000000 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1072 -0.000004 0.0000 1.1072 |
|
85. A(C 1,C 0,C 27) 121.36 0.000007 0.00 121.37 |
|
86. A(C 27,C 0,H 43) 117.40 0.000001 -0.00 117.39 |
|
87. A(C 1,C 0,H 43) 121.22 -0.000008 0.00 121.22 |
|
88. A(C 0,C 1,C 2) 121.32 -0.000003 -0.00 121.32 |
|
89. A(C 0,C 1,H 44) 121.47 0.000000 0.00 121.47 |
|
90. A(C 2,C 1,H 44) 117.12 0.000003 0.00 117.12 |
|
91. A(C 33,C 2,H 45) 109.15 -0.000010 0.00 109.15 |
|
92. A(C 3,C 2,C 33) 107.13 0.000001 -0.02 107.12 |
|
93. A(C 1,C 2,H 45) 108.21 0.000004 -0.01 108.20 |
|
94. A(C 1,C 2,C 33) 110.24 -0.000003 0.01 110.24 |
|
95. A(C 1,C 2,C 3) 113.43 -0.000001 0.02 113.45 |
|
96. A(C 3,C 2,H 45) 108.61 0.000008 -0.00 108.61 |
|
97. A(C 2,C 3,C 4) 110.06 0.000001 -0.02 110.04 |
|
98. A(C 4,C 3,H 46) 109.25 0.000006 0.00 109.25 |
|
99. A(C 2,C 3,H 47) 108.96 -0.000009 0.01 108.97 |
|
100. A(C 4,C 3,H 47) 110.16 0.000002 -0.00 110.16 |
|
101. A(C 2,C 3,H 46) 110.71 -0.000004 0.01 110.72 |
|
102. A(H 46,C 3,H 47) 107.68 0.000004 0.00 107.68 |
|
103. A(C 3,C 4,H 48) 108.34 0.000000 0.01 108.34 |
|
104. A(C 3,C 4,H 49) 109.01 0.000019 -0.01 108.99 |
|
105. A(C 5,C 4,H 48) 107.53 -0.000005 -0.00 107.53 |
|
106. A(C 3,C 4,C 5) 115.08 0.000004 -0.01 115.07 |
|
107. A(H 48,C 4,H 49) 107.20 -0.000012 0.01 107.21 |
|
108. A(C 5,C 4,H 49) 109.40 -0.000007 0.02 109.41 |
|
109. A(C 4,C 5,C 6) 118.75 -0.000033 0.02 118.77 |
|
110. A(C 4,C 5,C 32) 121.09 0.000009 -0.01 121.08 |
|
111. A(C 6,C 5,C 32) 120.10 0.000024 -0.01 120.10 |
|
112. A(C 7,C 6,C 35) 119.04 0.000003 -0.03 119.01 |
|
113. A(C 5,C 6,C 35) 120.61 0.000029 0.00 120.61 |
|
114. A(C 5,C 6,C 7) 120.35 -0.000032 0.03 120.38 |
|
115. A(C 6,C 7,H 51) 109.46 -0.000011 -0.01 109.46 |
|
116. A(C 8,C 7,H 50) 109.11 0.000008 0.02 109.13 |
|
117. A(C 6,C 7,H 50) 110.36 -0.000016 0.03 110.39 |
|
118. A(C 6,C 7,C 8) 110.76 0.000025 -0.04 110.71 |
|
119. A(H 50,C 7,H 51) 107.54 0.000005 0.01 107.55 |
|
120. A(C 8,C 7,H 51) 109.55 -0.000012 -0.00 109.54 |
|
121. A(C 7,C 8,C 9) 109.82 -0.000001 -0.02 109.80 |
|
122. A(C 9,C 8,H 52) 110.16 0.000013 0.01 110.17 |
|
123. A(C 7,C 8,H 52) 110.21 -0.000006 0.01 110.22 |
|
124. A(C 9,C 8,H 53) 109.28 -0.000012 0.00 109.28 |
|
125. A(H 52,C 8,H 53) 108.10 0.000000 -0.00 108.10 |
|
126. A(C 7,C 8,H 53) 109.23 0.000006 -0.00 109.23 |
|
127. A(C 8,C 9,H 55) 109.06 -0.000013 0.00 109.06 |
|
128. A(C 10,C 9,H 55) 110.17 0.000008 -0.00 110.17 |
|
129. A(C 8,C 9,C 10) 110.86 0.000019 -0.00 110.86 |
|
130. A(C 10,C 9,H 54) 109.43 -0.000008 0.00 109.43 |
|
131. A(C 8,C 9,H 54) 109.39 0.000002 -0.00 109.39 |
|
132. A(H 54,C 9,H 55) 107.87 -0.000009 0.01 107.87 |
|
133. A(C 11,C 10,C 35) 120.62 -0.000040 -0.00 120.62 |
|
134. A(C 9,C 10,C 35) 118.63 -0.000032 0.01 118.63 |
|
135. A(C 9,C 10,C 11) 120.75 0.000072 -0.01 120.74 |
|
136. A(C 10,C 11,C 37) 120.51 -0.000017 -0.00 120.51 |
|
137. A(C 12,C 11,C 37) 118.01 0.000014 -0.02 117.99 |
|
138. A(C 10,C 11,C 12) 121.29 0.000005 0.01 121.31 |
|
139. A(H 56,C 12,H 57) 107.92 -0.000007 0.01 107.92 |
|
140. A(C 13,C 12,H 57) 108.61 0.000075 -0.01 108.60 |
|
141. A(C 11,C 12,C 13) 112.19 -0.000020 0.00 112.19 |
|
142. A(C 11,C 12,H 57) 110.62 0.000001 0.01 110.62 |
|
143. A(C 13,C 12,H 56) 109.12 -0.000010 -0.01 109.11 |
|
144. A(C 11,C 12,H 56) 108.29 -0.000040 0.00 108.29 |
|
145. A(C 12,C 13,C 14) 111.21 0.000068 -0.02 111.19 |
|
146. A(H 58,C 13,H 59) 107.70 0.000028 -0.01 107.69 |
|
147. A(C 12,C 13,H 59) 110.23 0.000054 -0.02 110.21 |
|
148. A(C 14,C 13,H 59) 110.70 -0.000042 -0.02 110.68 |
|
149. A(C 14,C 13,H 58) 108.09 -0.000059 0.04 108.12 |
|
150. A(C 12,C 13,H 58) 108.81 -0.000053 0.03 108.84 |
|
151. A(C 13,C 14,C 15) 122.58 0.000026 -0.02 122.56 |
|
152. A(C 15,C 14,C 38) 119.80 -0.000006 0.00 119.80 |
|
153. A(C 13,C 14,C 38) 117.52 -0.000018 0.02 117.54 |
|
154. A(C 14,C 15,C 16) 120.62 0.000014 0.00 120.62 |
|
155. A(C 16,C 15,H 60) 119.49 -0.000016 0.00 119.49 |
|
156. A(C 14,C 15,H 60) 119.88 0.000003 -0.00 119.88 |
|
157. A(C 15,C 16,H 61) 119.44 -0.000021 0.00 119.44 |
|
158. A(C 17,C 16,H 61) 119.87 -0.000003 0.00 119.87 |
|
159. A(C 15,C 16,C 17) 120.68 0.000024 -0.00 120.68 |
|
160. A(C 18,C 17,C 39) 118.28 -0.000012 0.01 118.29 |
|
161. A(C 16,C 17,C 39) 119.52 0.000001 0.00 119.52 |
|
162. A(C 16,C 17,C 18) 122.12 0.000011 -0.01 122.11 |
|
163. A(C 19,C 18,H 62) 109.03 -0.000009 0.00 109.03 |
|
164. A(C 19,C 18,H 63) 110.46 -0.000007 -0.00 110.46 |
|
165. A(H 62,C 18,H 63) 107.69 0.000003 -0.00 107.69 |
|
166. A(C 17,C 18,H 63) 110.50 0.000002 -0.00 110.49 |
|
167. A(C 17,C 18,H 62) 108.27 -0.000003 -0.00 108.27 |
|
168. A(C 17,C 18,C 19) 110.80 0.000014 0.01 110.81 |
|
169. A(C 20,C 19,H 65) 110.34 0.000005 -0.00 110.34 |
|
170. A(C 20,C 19,H 64) 107.90 -0.000003 -0.00 107.90 |
|
171. A(C 18,C 19,C 20) 111.41 0.000005 0.00 111.42 |
|
172. A(C 18,C 19,H 64) 108.88 0.000002 0.00 108.88 |
|
173. A(H 64,C 19,H 65) 107.64 0.000002 -0.00 107.63 |
|
174. A(C 18,C 19,H 65) 110.54 -0.000010 0.00 110.54 |
|
175. A(C 19,C 20,C 21) 121.69 0.000001 -0.01 121.68 |
|
176. A(C 21,C 20,C 40) 119.98 0.000001 0.00 119.98 |
|
177. A(C 19,C 20,C 40) 118.20 -0.000002 0.01 118.21 |
|
178. A(C 20,C 21,C 22) 121.87 0.000005 0.00 121.87 |
|
179. A(C 22,C 21,H 66) 117.94 0.000002 -0.00 117.94 |
|
180. A(C 20,C 21,H 66) 120.17 -0.000007 0.00 120.17 |
|
181. A(C 21,C 22,C 23) 121.83 -0.000004 0.00 121.83 |
|
182. A(C 23,C 22,C 42) 119.60 -0.000003 0.00 119.60 |
|
183. A(C 21,C 22,C 42) 118.56 0.000008 -0.00 118.56 |
|
184. A(C 22,C 23,C 24) 121.38 0.000003 -0.00 121.38 |
|
185. A(C 24,C 23,H 67) 119.16 -0.000010 0.00 119.17 |
|
186. A(C 22,C 23,H 67) 119.45 0.000007 -0.00 119.45 |
|
187. A(C 23,C 24,C 29) 119.17 0.000002 -0.00 119.17 |
|
188. A(C 23,C 24,C 25) 122.20 -0.000007 0.00 122.20 |
|
189. A(C 25,C 24,C 29) 118.62 0.000005 -0.00 118.62 |
|
190. A(C 24,C 25,C 26) 120.92 -0.000000 0.00 120.92 |
|
191. A(C 26,C 25,H 68) 120.63 -0.000013 0.00 120.63 |
|
192. A(C 24,C 25,H 68) 118.45 0.000013 -0.00 118.44 |
|
193. A(C 25,C 26,C 27) 120.81 -0.000000 -0.00 120.81 |
|
194. A(C 27,C 26,H 69) 118.68 0.000009 -0.00 118.68 |
|
195. A(C 25,C 26,H 69) 120.50 -0.000008 0.00 120.50 |
|
196. A(C 26,C 27,C 28) 119.44 -0.000005 -0.00 119.44 |
|
197. A(C 0,C 27,C 28) 119.24 -0.000009 0.00 119.24 |
|
198. A(C 0,C 27,C 26) 121.32 0.000014 0.00 121.32 |
|
199. A(C 29,C 28,C 33) 119.94 -0.000002 -0.01 119.92 |
|
200. A(C 27,C 28,C 33) 118.83 -0.000005 0.01 118.84 |
|
201. A(C 27,C 28,C 29) 120.91 0.000008 0.00 120.91 |
|
202. A(C 28,C 29,C 30) 120.67 0.000007 -0.00 120.67 |
|
203. A(C 24,C 29,C 30) 120.04 -0.000001 0.00 120.04 |
|
204. A(C 24,C 29,C 28) 119.29 -0.000006 -0.00 119.29 |
|
205. A(C 31,C 30,C 42) 120.06 -0.000009 0.00 120.06 |
|
206. A(C 29,C 30,C 42) 119.58 -0.000003 -0.00 119.58 |
|
207. A(C 29,C 30,C 31) 120.23 0.000012 -0.00 120.23 |
|
208. A(C 32,C 31,C 34) 119.69 0.000017 0.00 119.69 |
|
209. A(C 30,C 31,C 34) 119.35 0.000017 -0.00 119.34 |
|
210. A(C 30,C 31,C 32) 120.95 -0.000034 0.00 120.95 |
|
211. A(C 31,C 32,C 33) 119.45 0.000038 -0.02 119.43 |
|
212. A(C 5,C 32,C 33) 120.09 -0.000011 0.01 120.10 |
|
213. A(C 5,C 32,C 31) 120.41 -0.000027 0.01 120.41 |
|
214. A(C 28,C 33,C 32) 114.53 -0.000018 0.00 114.54 |
|
215. A(C 2,C 33,C 32) 111.23 0.000004 0.01 111.24 |
|
216. A(C 2,C 33,C 28) 112.00 0.000001 0.01 112.01 |
|
217. A(C 32,C 33,H 70) 106.43 0.000005 -0.01 106.41 |
|
218. A(C 28,C 33,H 70) 105.16 0.000007 -0.01 105.15 |
|
219. A(C 2,C 33,H 70) 106.83 0.000002 0.00 106.83 |
|
220. A(C 35,C 34,C 36) 119.89 -0.000030 0.01 119.89 |
|
221. A(C 31,C 34,C 36) 120.21 0.000006 0.00 120.22 |
|
222. A(C 31,C 34,C 35) 119.90 0.000024 -0.01 119.89 |
|
223. A(C 10,C 35,C 34) 118.90 0.000059 -0.01 118.89 |
|
224. A(C 6,C 35,C 34) 118.88 -0.000068 0.01 118.89 |
|
225. A(C 6,C 35,C 10) 122.23 0.000009 -0.01 122.22 |
|
226. A(C 37,C 36,C 41) 120.20 0.000014 -0.00 120.20 |
|
227. A(C 34,C 36,C 41) 119.92 -0.000022 0.00 119.93 |
|
228. A(C 34,C 36,C 37) 119.87 0.000009 -0.00 119.87 |
|
229. A(C 36,C 37,C 38) 119.37 -0.000034 0.00 119.37 |
|
230. A(C 11,C 37,C 38) 120.75 0.000013 -0.00 120.75 |
|
231. A(C 11,C 37,C 36) 119.71 0.000022 -0.00 119.71 |
|
232. A(C 37,C 38,C 39) 119.95 0.000005 0.00 119.95 |
|
233. A(C 14,C 38,C 39) 119.19 -0.000019 0.00 119.20 |
|
234. A(C 14,C 38,C 37) 120.85 0.000014 -0.00 120.85 |
|
235. A(C 38,C 39,C 40) 119.65 0.000011 0.00 119.65 |
|
236. A(C 17,C 39,C 40) 120.83 0.000002 -0.00 120.82 |
|
237. A(C 17,C 39,C 38) 119.52 -0.000014 0.00 119.52 |
|
238. A(C 39,C 40,C 41) 119.74 -0.000003 0.00 119.74 |
|
239. A(C 20,C 40,C 41) 119.89 0.000003 -0.00 119.89 |
|
240. A(C 20,C 40,C 39) 120.29 -0.000001 0.00 120.29 |
|
241. A(C 40,C 41,C 42) 120.13 -0.000013 0.00 120.13 |
|
242. A(C 36,C 41,C 42) 119.51 0.000005 -0.00 119.50 |
|
243. A(C 36,C 41,C 40) 120.35 0.000007 0.00 120.35 |
|
244. A(C 30,C 42,C 41) 120.58 0.000003 0.00 120.58 |
|
245. A(C 22,C 42,C 41) 119.31 -0.000004 0.00 119.31 |
|
246. A(C 22,C 42,C 30) 120.11 0.000002 -0.00 120.11 |
|
247. D(C 2,C 1,C 0,C 27) -0.83 0.000008 -0.05 -0.88 |
|
248. D(H 44,C 1,C 0,C 27) -177.21 0.000008 -0.03 -177.24 |
|
249. D(H 44,C 1,C 0,H 43) 1.10 0.000001 0.00 1.10 |
|
250. D(C 2,C 1,C 0,H 43) 177.48 0.000000 -0.02 177.47 |
|
251. D(C 3,C 2,C 1,H 44) -32.56 0.000001 0.01 -32.55 |
|
252. D(C 33,C 2,C 1,C 0) 30.78 0.000002 0.03 30.81 |
|
253. D(C 33,C 2,C 1,H 44) -152.69 0.000002 0.01 -152.68 |
|
254. D(H 45,C 2,C 1,H 44) 88.02 0.000013 0.01 88.03 |
|
255. D(H 45,C 2,C 1,C 0) -88.52 0.000013 0.03 -88.49 |
|
256. D(C 3,C 2,C 1,C 0) 150.91 0.000001 0.03 150.93 |
|
257. D(H 46,C 3,C 2,C 33) 174.61 0.000012 -0.06 174.56 |
|
258. D(C 4,C 3,C 2,C 33) -64.51 0.000017 -0.06 -64.57 |
|
259. D(C 4,C 3,C 2,C 1) 173.61 0.000021 -0.07 173.55 |
|
260. D(H 47,C 3,C 2,C 33) 56.37 0.000015 -0.07 56.31 |
|
261. D(H 46,C 3,C 2,C 1) 52.74 0.000015 -0.07 52.67 |
|
262. D(H 47,C 3,C 2,H 45) 174.15 0.000008 -0.08 174.08 |
|
263. D(C 4,C 3,C 2,H 45) 53.27 0.000011 -0.06 53.20 |
|
264. D(H 47,C 3,C 2,C 1) -65.50 0.000018 -0.08 -65.58 |
|
265. D(H 46,C 3,C 2,H 45) -67.61 0.000005 -0.06 -67.67 |
|
266. D(H 48,C 4,C 3,C 2) -80.10 -0.000014 0.11 -79.99 |
|
267. D(C 5,C 4,C 3,C 2) 40.26 -0.000018 0.10 40.37 |
|
268. D(H 48,C 4,C 3,H 47) 159.73 -0.000006 0.12 159.85 |
|
269. D(H 49,C 4,C 3,C 2) 163.56 -0.000010 0.11 163.67 |
|
270. D(H 49,C 4,C 3,H 46) -74.69 -0.000010 0.12 -74.57 |
|
271. D(H 49,C 4,C 3,H 47) 43.40 -0.000001 0.12 43.51 |
|
272. D(C 5,C 4,C 3,H 46) 162.01 -0.000019 0.11 162.12 |
|
273. D(C 5,C 4,C 3,H 47) -79.91 -0.000010 0.11 -79.79 |
|
274. D(H 48,C 4,C 3,H 46) 41.65 -0.000015 0.12 41.77 |
|
275. D(C 6,C 5,C 4,H 48) -67.78 0.000024 -0.11 -67.88 |
|
276. D(C 6,C 5,C 4,H 49) 48.32 0.000003 -0.09 48.23 |
|
277. D(C 6,C 5,C 4,C 3) 171.42 0.000025 -0.10 171.32 |
|
278. D(C 32,C 5,C 4,H 48) 109.60 0.000004 -0.09 109.52 |
|
279. D(C 32,C 5,C 4,H 49) -134.29 -0.000017 -0.07 -134.36 |
|
280. D(C 32,C 5,C 4,C 3) -11.20 0.000005 -0.08 -11.28 |
|
281. D(C 35,C 6,C 5,C 4) -178.20 -0.000007 -0.01 -178.21 |
|
282. D(C 35,C 6,C 5,C 32) 4.39 0.000013 -0.03 4.36 |
|
283. D(C 7,C 6,C 5,C 4) 0.65 -0.000008 -0.00 0.65 |
|
284. D(C 7,C 6,C 5,C 32) -176.75 0.000012 -0.02 -176.78 |
|
285. D(H 51,C 7,C 6,C 35) 94.05 0.000026 -0.22 93.82 |
|
286. D(H 50,C 7,C 6,C 5) 33.34 0.000016 -0.21 33.13 |
|
287. D(C 8,C 7,C 6,C 35) -26.85 0.000032 -0.19 -27.03 |
|
288. D(C 8,C 7,C 6,C 5) 154.28 0.000032 -0.20 154.08 |
|
289. D(H 51,C 7,C 6,C 5) -84.83 0.000027 -0.23 -85.06 |
|
290. D(H 50,C 7,C 6,C 35) -147.79 0.000016 -0.20 -147.98 |
|
291. D(H 53,C 8,C 7,H 51) 176.65 -0.000018 0.18 176.83 |
|
292. D(H 53,C 8,C 7,H 50) 59.17 -0.000022 0.16 59.33 |
|
293. D(H 52,C 8,C 7,H 51) 58.03 -0.000019 0.17 58.20 |
|
294. D(H 52,C 8,C 7,C 6) 178.87 -0.000023 0.14 179.01 |
|
295. D(H 52,C 8,C 7,H 50) -59.45 -0.000022 0.16 -59.30 |
|
296. D(C 9,C 8,C 7,H 51) -63.52 -0.000031 0.17 -63.35 |
|
297. D(H 53,C 8,C 7,C 6) -62.51 -0.000023 0.14 -62.37 |
|
298. D(C 9,C 8,C 7,H 50) 179.00 -0.000034 0.15 179.15 |
|
299. D(C 9,C 8,C 7,C 6) 57.33 -0.000035 0.13 57.46 |
|
300. D(H 55,C 9,C 8,H 53) -58.69 -0.000014 0.03 -58.66 |
|
301. D(H 55,C 9,C 8,C 7) -178.49 -0.000013 0.04 -178.45 |
|
302. D(H 55,C 9,C 8,H 52) 59.94 -0.000014 0.04 59.97 |
|
303. D(H 54,C 9,C 8,H 52) -57.82 0.000003 0.03 -57.79 |
|
304. D(H 54,C 9,C 8,H 53) -176.44 0.000003 0.02 -176.42 |
|
305. D(C 10,C 9,C 8,H 53) 62.78 -0.000001 0.03 62.81 |
|
306. D(H 54,C 9,C 8,C 7) 63.75 0.000004 0.04 63.78 |
|
307. D(C 10,C 9,C 8,H 52) -178.59 0.000000 0.03 -178.56 |
|
308. D(C 10,C 9,C 8,C 7) -57.02 0.000001 0.04 -56.99 |
|
309. D(C 11,C 10,C 9,C 8) -154.12 0.000025 -0.10 -154.22 |
|
310. D(C 11,C 10,C 9,H 54) 85.13 0.000016 -0.10 85.03 |
|
311. D(C 35,C 10,C 9,H 55) 147.08 0.000029 -0.15 146.92 |
|
312. D(C 35,C 10,C 9,C 8) 26.26 0.000028 -0.15 26.11 |
|
313. D(C 11,C 10,C 9,H 55) -33.30 0.000026 -0.11 -33.41 |
|
314. D(C 35,C 10,C 9,H 54) -94.49 0.000018 -0.15 -94.63 |
|
315. D(C 37,C 11,C 10,C 35) -5.74 0.000029 -0.00 -5.75 |
|
316. D(C 37,C 11,C 10,C 9) 174.64 0.000032 -0.05 174.59 |
|
317. D(C 12,C 11,C 10,C 35) 179.28 0.000014 0.02 179.30 |
|
318. D(C 12,C 11,C 10,C 9) -0.33 0.000017 -0.03 -0.36 |
|
319. D(H 57,C 12,C 11,C 37) 152.49 0.000023 0.11 152.60 |
|
320. D(H 57,C 12,C 11,C 10) -32.41 0.000036 0.09 -32.32 |
|
321. D(H 56,C 12,C 11,C 37) -89.44 -0.000009 0.12 -89.32 |
|
322. D(H 56,C 12,C 11,C 10) 85.65 0.000004 0.10 85.76 |
|
323. D(C 13,C 12,C 11,C 37) 31.04 -0.000061 0.12 31.17 |
|
324. D(C 13,C 12,C 11,C 10) -153.86 -0.000048 0.10 -153.76 |
|
325. D(H 59,C 13,C 12,H 56) -53.51 -0.000024 -0.02 -53.52 |
|
326. D(H 58,C 13,C 12,H 57) -53.99 -0.000030 -0.02 -54.01 |
|
327. D(H 58,C 13,C 12,H 56) -171.40 -0.000058 -0.01 -171.41 |
|
328. D(H 58,C 13,C 12,C 11) 68.60 0.000011 -0.02 68.58 |
|
329. D(H 59,C 13,C 12,C 11) -173.51 0.000045 -0.02 -173.54 |
|
330. D(C 14,C 13,C 12,H 57) -172.93 0.000035 -0.08 -173.01 |
|
331. D(C 14,C 13,C 12,H 56) 69.66 0.000006 -0.07 69.59 |
|
332. D(H 59,C 13,C 12,H 57) 63.90 0.000004 -0.02 63.88 |
|
333. D(C 14,C 13,C 12,C 11) -50.35 0.000076 -0.08 -50.42 |
|
334. D(C 38,C 14,C 13,H 58) -78.29 -0.000005 -0.07 -78.36 |
|
335. D(C 38,C 14,C 13,H 59) 163.98 0.000020 -0.07 163.91 |
|
336. D(C 15,C 14,C 13,H 58) 98.15 0.000030 -0.10 98.06 |
|
337. D(C 15,C 14,C 13,H 59) -19.57 0.000055 -0.10 -19.67 |
|
338. D(C 38,C 14,C 13,C 12) 41.09 -0.000066 -0.01 41.07 |
|
339. D(C 15,C 14,C 13,C 12) -142.47 -0.000032 -0.04 -142.51 |
|
340. D(H 60,C 15,C 14,C 38) 179.76 0.000002 -0.03 179.74 |
|
341. D(H 60,C 15,C 14,C 13) 3.40 -0.000033 -0.00 3.40 |
|
342. D(C 16,C 15,C 14,C 38) -0.98 0.000011 -0.06 -1.04 |
|
343. D(C 16,C 15,C 14,C 13) -177.34 -0.000024 -0.03 -177.37 |
|
344. D(H 61,C 16,C 15,C 14) -176.30 -0.000002 0.02 -176.28 |
|
345. D(C 17,C 16,C 15,H 60) -176.02 0.000002 -0.02 -176.05 |
|
346. D(C 17,C 16,C 15,C 14) 4.71 -0.000006 0.01 4.72 |
|
347. D(H 61,C 16,C 15,H 60) 2.97 0.000006 -0.02 2.95 |
|
348. D(C 39,C 17,C 16,H 61) 179.76 -0.000002 0.03 179.79 |
|
349. D(C 39,C 17,C 16,C 15) -1.26 0.000002 0.04 -1.22 |
|
350. D(C 18,C 17,C 16,H 61) 3.09 -0.000001 0.02 3.11 |
|
351. D(C 18,C 17,C 16,C 15) -177.93 0.000003 0.03 -177.90 |
|
352. D(H 63,C 18,C 17,C 39) 162.07 -0.000003 -0.01 162.06 |
|
353. D(H 62,C 18,C 17,C 39) -80.21 -0.000001 -0.02 -80.23 |
|
354. D(H 62,C 18,C 17,C 16) 96.50 -0.000002 -0.01 96.48 |
|
355. D(H 63,C 18,C 17,C 16) -21.22 -0.000005 -0.00 -21.23 |
|
356. D(C 19,C 18,C 17,C 39) 39.30 -0.000006 -0.01 39.29 |
|
357. D(C 19,C 18,C 17,C 16) -143.99 -0.000007 -0.00 -143.99 |
|
358. D(H 65,C 19,C 18,H 63) 62.57 -0.000009 0.03 62.60 |
|
359. D(H 65,C 19,C 18,C 17) -174.64 -0.000002 0.03 -174.61 |
|
360. D(H 64,C 19,C 18,H 63) -55.47 -0.000006 0.03 -55.44 |
|
361. D(H 64,C 19,C 18,H 62) -173.62 -0.000001 0.03 -173.59 |
|
362. D(H 64,C 19,C 18,C 17) 67.32 0.000001 0.03 67.35 |
|
363. D(C 20,C 19,C 18,H 63) -174.36 -0.000006 0.03 -174.33 |
|
364. D(H 65,C 19,C 18,H 62) -55.58 -0.000003 0.03 -55.55 |
|
365. D(C 20,C 19,C 18,H 62) 67.49 -0.000000 0.03 67.53 |
|
366. D(C 20,C 19,C 18,C 17) -51.57 0.000001 0.03 -51.54 |
|
367. D(C 40,C 20,C 19,H 65) 159.76 -0.000012 -0.00 159.75 |
|
368. D(C 40,C 20,C 19,H 64) -82.90 -0.000009 -0.01 -82.91 |
|
369. D(C 40,C 20,C 19,C 18) 36.57 -0.000006 -0.00 36.56 |
|
370. D(C 21,C 20,C 19,H 65) -24.43 -0.000014 0.01 -24.42 |
|
371. D(C 21,C 20,C 19,H 64) 92.92 -0.000011 -0.00 92.92 |
|
372. D(C 21,C 20,C 19,C 18) -147.62 -0.000008 0.00 -147.61 |
|
373. D(C 22,C 21,C 20,C 19) -173.69 0.000004 0.02 -173.66 |
|
374. D(H 66,C 21,C 20,C 40) -179.44 -0.000001 0.02 -179.41 |
|
375. D(H 66,C 21,C 20,C 19) 4.82 0.000001 0.02 4.84 |
|
376. D(C 22,C 21,C 20,C 40) 2.06 0.000002 0.03 2.09 |
|
377. D(C 42,C 22,C 21,H 66) -175.84 0.000003 0.01 -175.83 |
|
378. D(C 42,C 22,C 21,C 20) 2.70 -0.000001 0.01 2.70 |
|
379. D(C 23,C 22,C 21,H 66) 3.15 0.000001 0.01 3.16 |
|
380. D(C 23,C 22,C 21,C 20) -178.31 -0.000003 0.00 -178.31 |
|
381. D(H 67,C 23,C 22,C 42) -178.52 0.000000 0.02 -178.50 |
|
382. D(H 67,C 23,C 22,C 21) 2.50 0.000002 0.02 2.52 |
|
383. D(C 24,C 23,C 22,C 42) 1.86 0.000000 0.02 1.88 |
|
384. D(C 24,C 23,C 22,C 21) -177.12 0.000002 0.03 -177.10 |
|
385. D(C 29,C 24,C 23,H 67) -178.28 0.000001 0.01 -178.26 |
|
386. D(C 29,C 24,C 23,C 22) 1.35 0.000002 0.00 1.36 |
|
387. D(C 25,C 24,C 23,H 67) 0.38 0.000002 -0.00 0.38 |
|
388. D(C 25,C 24,C 23,C 22) -179.99 0.000002 -0.01 -180.00 |
|
389. D(H 68,C 25,C 24,C 29) 179.87 -0.000001 0.02 179.90 |
|
390. D(H 68,C 25,C 24,C 23) 1.21 -0.000002 0.04 1.25 |
|
391. D(C 26,C 25,C 24,C 29) 0.23 -0.000003 0.03 0.26 |
|
392. D(C 26,C 25,C 24,C 23) -178.44 -0.000004 0.05 -178.39 |
|
393. D(H 69,C 26,C 25,H 68) 0.56 0.000001 -0.00 0.56 |
|
394. D(H 69,C 26,C 25,C 24) -179.80 0.000004 -0.01 -179.82 |
|
395. D(C 27,C 26,C 25,H 68) -178.82 0.000000 0.00 -178.82 |
|
396. D(C 27,C 26,C 25,C 24) 0.81 0.000003 -0.01 0.81 |
|
397. D(C 28,C 27,C 26,H 69) 179.83 0.000000 -0.02 179.81 |
|
398. D(C 28,C 27,C 26,C 25) -0.78 0.000001 -0.03 -0.80 |
|
399. D(C 0,C 27,C 26,H 69) -0.56 0.000003 -0.05 -0.62 |
|
400. D(C 0,C 27,C 26,C 25) 178.83 0.000004 -0.06 178.77 |
|
401. D(C 28,C 27,C 0,H 43) 168.68 0.000002 -0.01 168.67 |
|
402. D(C 28,C 27,C 0,C 1) -12.94 -0.000006 0.02 -12.92 |
|
403. D(C 26,C 27,C 0,H 43) -10.93 -0.000001 0.02 -10.91 |
|
404. D(C 26,C 27,C 0,C 1) 167.45 -0.000009 0.05 167.50 |
|
405. D(C 33,C 28,C 27,C 26) 173.13 -0.000003 -0.00 173.13 |
|
406. D(C 33,C 28,C 27,C 0) -6.48 -0.000005 0.03 -6.45 |
|
407. D(C 29,C 28,C 27,C 26) -0.32 -0.000005 0.03 -0.29 |
|
408. D(C 29,C 28,C 27,C 0) -179.94 -0.000007 0.07 -179.87 |
|
409. D(C 30,C 29,C 28,C 33) 8.71 0.000005 0.01 8.72 |
|
410. D(C 30,C 29,C 28,C 27) -177.91 0.000007 -0.02 -177.93 |
|
411. D(C 24,C 29,C 28,C 33) -172.03 0.000002 0.02 -172.01 |
|
412. D(C 24,C 29,C 28,C 27) 1.35 0.000004 -0.01 1.34 |
|
413. D(C 30,C 29,C 24,C 25) 177.97 -0.000003 -0.01 177.96 |
|
414. D(C 30,C 29,C 24,C 23) -3.32 -0.000002 -0.03 -3.35 |
|
415. D(C 28,C 29,C 24,C 25) -1.29 0.000000 -0.02 -1.32 |
|
416. D(C 28,C 29,C 24,C 23) 177.41 0.000001 -0.04 177.37 |
|
417. D(C 42,C 30,C 29,C 28) -178.70 -0.000002 0.03 -178.67 |
|
418. D(C 42,C 30,C 29,C 24) 2.04 0.000001 0.02 2.06 |
|
419. D(C 31,C 30,C 29,C 28) 5.42 -0.000006 0.03 5.45 |
|
420. D(C 31,C 30,C 29,C 24) -173.84 -0.000003 0.02 -173.82 |
|
421. D(C 34,C 31,C 30,C 42) -1.82 -0.000005 -0.04 -1.85 |
|
422. D(C 34,C 31,C 30,C 29) 174.04 -0.000001 -0.03 174.01 |
|
423. D(C 32,C 31,C 30,C 42) 179.35 -0.000004 -0.03 179.32 |
|
424. D(C 32,C 31,C 30,C 29) -4.79 0.000000 -0.03 -4.82 |
|
425. D(C 33,C 32,C 31,C 34) 171.25 0.000006 -0.01 171.24 |
|
426. D(C 33,C 32,C 31,C 30) -9.91 0.000004 -0.02 -9.93 |
|
427. D(C 5,C 32,C 31,C 34) -5.95 0.000005 0.03 -5.92 |
|
428. D(C 5,C 32,C 31,C 30) 172.88 0.000004 0.02 172.90 |
|
429. D(C 33,C 32,C 5,C 6) -175.63 -0.000009 0.02 -175.61 |
|
430. D(C 33,C 32,C 5,C 4) 7.02 0.000013 0.00 7.02 |
|
431. D(C 31,C 32,C 5,C 6) 1.55 -0.000007 -0.02 1.54 |
|
432. D(C 31,C 32,C 5,C 4) -175.79 0.000015 -0.04 -175.83 |
|
433. D(H 70,C 33,C 32,C 5) 84.05 -0.000010 0.04 84.09 |
|
434. D(C 28,C 33,C 32,C 31) 22.58 -0.000008 0.06 22.64 |
|
435. D(C 28,C 33,C 32,C 5) -160.21 -0.000008 0.02 -160.19 |
|
436. D(C 2,C 33,C 32,C 5) -31.95 -0.000017 0.04 -31.91 |
|
437. D(H 70,C 33,C 28,C 29) 94.41 0.000011 -0.08 94.32 |
|
438. D(H 70,C 33,C 28,C 27) -79.11 0.000009 -0.05 -79.16 |
|
439. D(C 32,C 33,C 28,C 29) -22.06 0.000010 -0.06 -22.12 |
|
440. D(C 32,C 33,C 28,C 27) 164.42 0.000008 -0.03 164.39 |
|
441. D(C 2,C 33,C 28,C 29) -149.93 0.000019 -0.08 -150.01 |
|
442. D(C 2,C 33,C 28,C 27) 36.55 0.000016 -0.05 36.50 |
|
443. D(H 70,C 33,C 2,H 45) -173.17 -0.000008 0.00 -173.17 |
|
444. D(H 70,C 33,C 2,C 3) -55.74 -0.000003 -0.01 -55.75 |
|
445. D(H 70,C 33,C 2,C 1) 68.11 -0.000005 0.01 68.12 |
|
446. D(C 32,C 33,C 2,H 45) -57.42 0.000002 -0.01 -57.43 |
|
447. D(C 32,C 33,C 2,C 3) 60.01 0.000006 -0.02 59.99 |
|
448. D(C 2,C 33,C 32,C 31) 150.83 -0.000018 0.09 150.92 |
|
449. D(C 32,C 33,C 2,C 1) -176.14 0.000004 0.00 -176.14 |
|
450. D(C 28,C 33,C 2,H 45) 72.18 -0.000018 0.01 72.19 |
|
451. D(C 28,C 33,C 2,C 3) -170.39 -0.000013 -0.00 -170.39 |
|
452. D(H 70,C 33,C 32,C 31) -93.17 -0.000010 0.08 -93.08 |
|
453. D(C 28,C 33,C 2,C 1) -46.54 -0.000015 0.02 -46.52 |
|
454. D(C 36,C 34,C 31,C 32) -174.79 0.000000 0.01 -174.78 |
|
455. D(C 36,C 34,C 31,C 30) 6.36 0.000002 0.02 6.38 |
|
456. D(C 35,C 34,C 31,C 32) 4.46 -0.000006 0.01 4.47 |
|
457. D(C 35,C 34,C 31,C 30) -174.39 -0.000004 0.01 -174.38 |
|
458. D(C 10,C 35,C 34,C 31) -178.64 0.000010 -0.08 -178.72 |
|
459. D(C 6,C 35,C 34,C 36) -179.40 0.000003 -0.06 -179.47 |
|
460. D(C 6,C 35,C 34,C 31) 1.34 0.000009 -0.06 1.28 |
|
461. D(C 34,C 35,C 10,C 11) 5.35 -0.000025 0.07 5.42 |
|
462. D(C 34,C 35,C 10,C 9) -175.03 -0.000027 0.12 -174.91 |
|
463. D(C 6,C 35,C 10,C 11) -174.63 -0.000024 0.05 -174.58 |
|
464. D(C 6,C 35,C 10,C 9) 4.99 -0.000026 0.10 5.09 |
|
465. D(C 34,C 35,C 6,C 7) 175.35 -0.000010 0.07 175.42 |
|
466. D(C 34,C 35,C 6,C 5) -5.78 -0.000011 0.07 -5.70 |
|
467. D(C 10,C 35,C 6,C 7) -4.67 -0.000011 0.08 -4.58 |
|
468. D(C 10,C 35,C 34,C 36) 0.61 0.000004 -0.08 0.53 |
|
469. D(C 10,C 35,C 6,C 5) 174.20 -0.000012 0.09 174.30 |
|
470. D(C 41,C 36,C 34,C 35) 174.36 0.000011 0.03 174.39 |
|
471. D(C 41,C 36,C 34,C 31) -6.39 0.000006 0.02 -6.36 |
|
472. D(C 37,C 36,C 34,C 35) -6.14 0.000010 0.02 -6.11 |
|
473. D(C 37,C 36,C 34,C 31) 173.11 0.000005 0.02 173.13 |
|
474. D(C 38,C 37,C 36,C 34) -178.96 0.000012 0.04 -178.92 |
|
475. D(C 11,C 37,C 36,C 41) -174.68 -0.000008 0.04 -174.63 |
|
476. D(C 11,C 37,C 36,C 34) 5.82 -0.000008 0.05 5.87 |
|
477. D(C 38,C 37,C 11,C 12) 0.11 -0.000013 -0.07 0.04 |
|
478. D(C 38,C 37,C 11,C 10) -175.03 -0.000027 -0.05 -175.08 |
|
479. D(C 36,C 37,C 11,C 12) 175.26 0.000005 -0.08 175.18 |
|
480. D(C 38,C 37,C 36,C 41) 0.54 0.000011 0.03 0.57 |
|
481. D(C 36,C 37,C 11,C 10) 0.12 -0.000009 -0.06 0.06 |
|
482. D(C 39,C 38,C 37,C 36) -7.66 -0.000004 0.01 -7.65 |
|
483. D(C 39,C 38,C 37,C 11) 167.50 0.000017 0.00 167.51 |
|
484. D(C 14,C 38,C 37,C 36) 173.18 -0.000004 -0.02 173.16 |
|
485. D(C 14,C 38,C 37,C 11) -11.66 0.000016 -0.03 -11.68 |
|
486. D(C 39,C 38,C 14,C 15) -6.04 -0.000007 0.07 -5.98 |
|
487. D(C 39,C 38,C 14,C 13) 170.50 0.000028 0.03 170.54 |
|
488. D(C 37,C 38,C 14,C 15) 173.12 -0.000006 0.10 173.22 |
|
489. D(C 37,C 38,C 14,C 13) -10.33 0.000029 0.06 -10.27 |
|
490. D(C 40,C 39,C 38,C 14) -170.55 -0.000003 -0.02 -170.57 |
|
491. D(C 17,C 39,C 38,C 37) -169.77 -0.000001 -0.05 -169.82 |
|
492. D(C 17,C 39,C 38,C 14) 9.40 -0.000000 -0.02 9.38 |
|
493. D(C 40,C 39,C 17,C 18) -9.04 0.000002 -0.03 -9.07 |
|
494. D(C 40,C 39,C 17,C 16) 174.16 0.000003 -0.03 174.13 |
|
495. D(C 38,C 39,C 17,C 18) 171.01 0.000000 -0.02 170.99 |
|
496. D(C 40,C 39,C 38,C 37) 10.28 -0.000003 -0.05 10.23 |
|
497. D(C 38,C 39,C 17,C 16) -5.79 0.000001 -0.03 -5.81 |
|
498. D(C 41,C 40,C 20,C 21) -5.17 -0.000001 -0.03 -5.21 |
|
499. D(C 41,C 40,C 20,C 19) 170.72 -0.000003 -0.02 170.69 |
|
500. D(C 39,C 40,C 20,C 21) 178.00 0.000002 -0.04 177.96 |
|
501. D(C 39,C 40,C 20,C 19) -6.12 -0.000000 -0.03 -6.15 |
|
502. D(C 41,C 40,C 39,C 38) -5.78 0.000008 0.04 -5.74 |
|
503. D(C 41,C 40,C 39,C 17) 174.27 0.000006 0.04 174.31 |
|
504. D(C 20,C 40,C 39,C 38) 171.06 0.000006 0.05 171.10 |
|
505. D(C 20,C 40,C 39,C 17) -8.89 0.000003 0.05 -8.84 |
|
506. D(C 42,C 41,C 40,C 39) -179.71 -0.000005 0.01 -179.71 |
|
507. D(C 42,C 41,C 40,C 20) 3.44 -0.000002 0.00 3.44 |
|
508. D(C 36,C 41,C 40,C 39) -1.33 -0.000002 0.01 -1.33 |
|
509. D(C 36,C 41,C 40,C 20) -178.18 0.000001 0.00 -178.18 |
|
510. D(C 42,C 41,C 36,C 37) -177.66 -0.000005 -0.04 -177.70 |
|
511. D(C 42,C 41,C 36,C 34) 1.84 -0.000006 -0.05 1.79 |
|
512. D(C 40,C 41,C 36,C 37) 3.95 -0.000008 -0.04 3.91 |
|
513. D(C 40,C 41,C 36,C 34) -176.55 -0.000009 -0.05 -176.59 |
|
514. D(C 30,C 42,C 41,C 36) 2.70 0.000001 0.03 2.73 |
|
515. D(C 22,C 42,C 41,C 40) 1.32 0.000003 0.03 1.35 |
|
516. D(C 22,C 42,C 41,C 36) -177.08 -0.000000 0.03 -177.04 |
|
517. D(C 41,C 42,C 30,C 31) -2.71 0.000004 0.01 -2.70 |
|
518. D(C 41,C 42,C 30,C 29) -178.60 -0.000001 0.01 -178.59 |
|
519. D(C 22,C 42,C 30,C 31) 177.07 0.000006 0.01 177.07 |
|
520. D(C 22,C 42,C 30,C 29) 1.18 0.000001 0.01 1.19 |
|
521. D(C 41,C 42,C 22,C 23) 176.63 0.000000 -0.03 176.60 |
|
522. D(C 41,C 42,C 22,C 21) -4.35 -0.000002 -0.04 -4.39 |
|
523. D(C 30,C 42,C 22,C 23) -3.15 -0.000002 -0.03 -3.18 |
|
524. D(C 30,C 42,C 41,C 40) -178.90 0.000004 0.03 -178.87 |
|
525. D(C 30,C 42,C 22,C 21) 175.87 -0.000004 -0.03 175.83 |
|
---------------------------------------------------------------------------- |
|
|
|
************************************************************* |
|
* GEOMETRY OPTIMIZATION CYCLE 68 * |
|
************************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.978879 -2.648010 4.464323 |
|
C 5.847825 -2.157655 3.233279 |
|
C 6.960646 -1.396921 2.574286 |
|
C 6.962295 -1.519150 1.056001 |
|
C 8.019328 -0.594151 0.457872 |
|
C 9.324355 -0.537540 1.217591 |
|
C 10.401565 0.133019 0.648437 |
|
C 10.259760 0.799811 -0.691147 |
|
C 11.249314 1.946137 -0.829059 |
|
C 12.665799 1.430306 -0.632979 |
|
C 12.809108 0.752169 0.702575 |
|
C 14.029798 0.680141 1.325158 |
|
C 15.266857 1.267109 0.694369 |
|
C 16.538723 0.569443 1.163805 |
|
C 16.587393 0.481154 2.657303 |
|
C 17.752276 0.628862 3.368732 |
|
C 17.760564 0.484488 4.758403 |
|
C 16.626657 0.097996 5.429395 |
|
C 16.586584 -0.022321 6.924723 |
|
C 15.706101 -1.191849 7.350601 |
|
C 14.354869 -1.126312 6.699582 |
|
C 13.238339 -1.582588 7.325256 |
|
C 11.981046 -1.645010 6.665582 |
|
C 10.834974 -2.078390 7.315086 |
|
C 9.616631 -2.192952 6.641716 |
|
C 8.437037 -2.633092 7.286983 |
|
C 7.269712 -2.766278 6.597138 |
|
C 7.210359 -2.484590 5.215692 |
|
C 8.349234 -2.052309 4.560521 |
|
C 9.559806 -1.884816 5.252363 |
|
C 10.711098 -1.400731 4.586167 |
|
C 10.626012 -0.962673 3.217514 |
|
C 9.441948 -1.098069 2.493422 |
|
C 8.313888 -1.906243 3.067925 |
|
C 11.754438 -0.364458 2.609737 |
|
C 11.649168 0.177884 1.306803 |
|
C 12.994392 -0.320612 3.295105 |
|
C 14.140820 0.141731 2.634768 |
|
C 15.392315 0.159735 3.329836 |
|
C 15.435773 -0.130077 4.708230 |
|
C 14.275732 -0.651475 5.357369 |
|
C 13.074050 -0.757000 4.650818 |
|
C 11.912592 -1.269059 5.290804 |
|
H 5.162333 -3.160654 4.953099 |
|
H 4.917657 -2.239841 2.689308 |
|
H 6.855543 -0.333631 2.841199 |
|
H 5.983227 -1.259763 0.646224 |
|
H 7.171931 -2.556567 0.783372 |
|
H 7.610540 0.422724 0.427503 |
|
H 8.212785 -0.895724 -0.574515 |
|
H 9.247342 1.184488 -0.818744 |
|
H 10.436662 0.065260 -1.485071 |
|
H 11.151275 2.413262 -1.811329 |
|
H 11.032356 2.702106 -0.070500 |
|
H 12.907789 0.719029 -1.430926 |
|
H 13.362585 2.266158 -0.706966 |
|
H 15.319635 2.329093 0.963133 |
|
H 15.213301 1.198367 -0.392310 |
|
H 16.552449 -0.450220 0.761166 |
|
H 17.418176 1.089766 0.779402 |
|
H 18.671003 0.871303 2.853352 |
|
H 18.675219 0.664125 5.305828 |
|
H 16.170082 0.905928 7.333098 |
|
H 17.595281 -0.138155 7.326057 |
|
H 16.184930 -2.128015 7.039790 |
|
H 15.603008 -1.217976 8.437201 |
|
H 13.292912 -1.934653 8.346550 |
|
H 10.884355 -2.339455 8.363221 |
|
H 8.483746 -2.867770 8.340920 |
|
H 6.371602 -3.100312 7.097604 |
|
H 8.432904 -2.934039 2.673651 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.298444 -5.004013 8.436348 |
|
1 C 6.0000 0 12.011 11.050789 -4.077377 6.110011 |
|
2 C 6.0000 0 12.011 13.153715 -2.639798 4.864695 |
|
3 C 6.0000 0 12.011 13.156831 -2.870777 1.995553 |
|
4 C 6.0000 0 12.011 15.154333 -1.122782 0.865253 |
|
5 C 6.0000 0 12.011 17.620478 -1.015803 2.300914 |
|
6 C 6.0000 0 12.011 19.656110 0.251370 1.225368 |
|
7 C 6.0000 0 12.011 19.388137 1.511424 -1.306079 |
|
8 C 6.0000 0 12.011 21.258123 3.677667 -1.566695 |
|
9 C 6.0000 0 12.011 23.934891 2.702888 -1.196157 |
|
10 C 6.0000 0 12.011 24.205707 1.421394 1.327675 |
|
11 C 6.0000 0 12.011 26.512475 1.285280 2.504186 |
|
12 C 6.0000 0 12.011 28.850179 2.394490 1.312168 |
|
13 C 6.0000 0 12.011 31.253657 1.076092 2.199272 |
|
14 C 6.0000 0 12.011 31.345629 0.909250 5.021574 |
|
15 C 6.0000 0 12.011 33.546939 1.188376 6.365981 |
|
16 C 6.0000 0 12.011 33.562602 0.915549 8.992078 |
|
17 C 6.0000 0 12.011 31.419827 0.185185 10.260069 |
|
18 C 6.0000 0 12.011 31.344101 -0.042181 13.085831 |
|
19 C 6.0000 0 12.011 29.680229 -2.252269 13.890622 |
|
20 C 6.0000 0 12.011 27.126772 -2.128421 12.660376 |
|
21 C 6.0000 0 12.011 25.016834 -2.990658 13.842729 |
|
22 C 6.0000 0 12.011 22.640896 -3.108619 12.596125 |
|
23 C 6.0000 0 12.011 20.475134 -3.927589 13.823509 |
|
24 C 6.0000 0 12.011 18.172799 -4.144079 12.551025 |
|
25 C 6.0000 0 12.011 15.943689 -4.975823 13.770402 |
|
26 C 6.0000 0 12.011 13.737765 -5.227507 12.466785 |
|
27 C 6.0000 0 12.011 13.625605 -4.695194 9.856230 |
|
28 C 6.0000 0 12.011 15.777765 -3.878302 8.618135 |
|
29 C 6.0000 0 12.011 18.065415 -3.561787 9.925527 |
|
30 C 6.0000 0 12.011 20.241043 -2.646998 8.666599 |
|
31 C 6.0000 0 12.011 20.080252 -1.819188 6.080220 |
|
32 C 6.0000 0 12.011 17.842696 -2.075050 4.711885 |
|
33 C 6.0000 0 12.011 15.710971 -3.602278 5.797538 |
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34 C 6.0000 0 12.011 22.212670 -0.688725 4.931688 |
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35 C 6.0000 0 12.011 22.013737 0.336152 2.469500 |
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36 C 6.0000 0 12.011 24.555842 -0.605870 6.226846 |
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37 C 6.0000 0 12.011 26.722278 0.267833 4.978990 |
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38 C 6.0000 0 12.011 29.087260 0.301855 6.292478 |
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39 C 6.0000 0 12.011 29.169384 -0.245810 8.897265 |
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40 C 6.0000 0 12.011 26.977224 -1.231108 10.123960 |
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41 C 6.0000 0 12.011 24.706374 -1.430524 8.788773 |
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42 C 6.0000 0 12.011 22.511536 -2.398174 9.998171 |
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43 H 1.0000 0 1.008 9.755395 -5.972771 9.360002 |
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44 H 1.0000 0 1.008 9.293025 -4.232686 5.082057 |
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45 H 1.0000 0 1.008 12.955099 -0.630472 5.369087 |
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46 H 1.0000 0 1.008 11.306661 -2.380608 1.221186 |
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47 H 1.0000 0 1.008 13.552986 -4.831212 1.480359 |
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48 H 1.0000 0 1.008 14.381837 0.798833 0.807864 |
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49 H 1.0000 0 1.008 15.519915 -1.692673 -1.085677 |
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50 H 1.0000 0 1.008 17.474943 2.238358 -1.547202 |
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51 H 1.0000 0 1.008 19.722432 0.123324 -2.806378 |
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52 H 1.0000 0 1.008 21.072856 4.560405 -3.422916 |
|
53 H 1.0000 0 1.008 20.848131 5.106240 -0.133226 |
|
54 H 1.0000 0 1.008 24.392185 1.358768 -2.704059 |
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55 H 1.0000 0 1.008 25.251626 4.282418 -1.335973 |
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56 H 1.0000 0 1.008 28.949915 4.401348 1.820057 |
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57 H 1.0000 0 1.008 28.748973 2.264586 -0.741358 |
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58 H 1.0000 0 1.008 31.279595 -0.850793 1.438395 |
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59 H 1.0000 0 1.008 32.915581 2.059359 1.472856 |
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60 H 1.0000 0 1.008 35.283083 1.646525 5.392053 |
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61 H 1.0000 0 1.008 35.291049 1.255014 10.026561 |
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62 H 1.0000 0 1.008 30.557027 1.711956 13.857548 |
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63 H 1.0000 0 1.008 33.250263 -0.261075 13.844242 |
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64 H 1.0000 0 1.008 30.585084 -4.021365 13.303275 |
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65 H 1.0000 0 1.008 29.485412 -2.301641 15.943998 |
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66 H 1.0000 0 1.008 25.119963 -3.655963 15.772693 |
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67 H 1.0000 0 1.008 20.568450 -4.420930 15.804197 |
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68 H 1.0000 0 1.008 16.031957 -5.419300 15.762055 |
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69 H 1.0000 0 1.008 12.040583 -5.858740 13.412528 |
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70 H 1.0000 0 1.008 15.935879 -5.544530 5.052468 |
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|
|
----------------------------------------------------------- |
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| ===================== | |
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| x T B | |
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| ===================== | |
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| S. Grimme | |
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| Mulliken Center for Theoretical Chemistry | |
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| University of Bonn | |
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| Aditya W. Sakti | |
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| Departemen Kimia | |
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| Universitas Pertamina | |
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----------------------------------------------------------- |
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|
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* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
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|
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xtb is free software: you can redistribute it and/or modify it under |
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the terms of the GNU Lesser General Public License as published by |
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the Free Software Foundation, either version 3 of the License, or |
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(at your option) any later version. |
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|
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xtb is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU Lesser General Public License for more details. |
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|
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Cite this work as: |
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* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
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e01493. DOI: 10.1002/wcms.1493 |
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for GFN2-xTB: |
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* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
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for GFN1-xTB: |
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* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
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for GFN0-xTB: |
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* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
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DOI: 10.26434/chemrxiv.8326202.v1 |
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for GFN-FF: |
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* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
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|
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for ALPB and GBSA implicit solvation: |
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* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
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for DFT-D4: |
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* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
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* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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* started run on 2022/08/04 at 09:42:07.879 |
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.57365031263998 |
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
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................................................... |
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|
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iter E dE RMSdq gap omega full diag |
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1 -108.5169600 -0.108517E+03 0.789E-03 1.50 0.0 T |
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2 -108.5169600 -0.591383E-08 0.463E-03 1.50 2.6 T |
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3 -108.5169599 0.397698E-07 0.710E-04 1.50 16.7 T |
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4 -108.5169600 -0.447219E-07 0.116E-04 1.50 102.5 T |
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|
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*** convergence criteria satisfied after 4 iterations *** |
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|
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# Occupation Energy/Eh Energy/eV |
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------------------------------------------------------------- |
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1 2.0000 -0.6501401 -17.6912 |
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... ... ... ... |
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94 2.0000 -0.3842296 -10.4554 |
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95 2.0000 -0.3828699 -10.4184 |
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96 2.0000 -0.3815497 -10.3825 |
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97 2.0000 -0.3745015 -10.1907 |
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98 2.0000 -0.3672715 -9.9940 |
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99 2.0000 -0.3631439 -9.8816 |
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100 2.0000 -0.3346756 -9.1070 (HOMO) |
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101 -0.2793910 -7.6026 (LUMO) |
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102 -0.2452327 -6.6731 |
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103 -0.2396550 -6.5213 |
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104 -0.2283451 -6.2136 |
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105 -0.2188172 -5.9543 |
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... ... ... |
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200 0.7626013 20.7514 |
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------------------------------------------------------------- |
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HL-Gap 0.0552846 Eh 1.5044 eV |
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Fermi-level -0.3070333 Eh -8.3548 eV |
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|
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SCC (total) 0 d, 0 h, 0 min, 0.129 sec |
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SCC setup ... 0 min, 0.001 sec ( 0.500%) |
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Dispersion ... 0 min, 0.002 sec ( 1.258%) |
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classical contributions ... 0 min, 0.000 sec ( 0.281%) |
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integral evaluation ... 0 min, 0.025 sec ( 19.145%) |
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iterations ... 0 min, 0.028 sec ( 21.576%) |
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molecular gradient ... 0 min, 0.073 sec ( 56.572%) |
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printout ... 0 min, 0.001 sec ( 0.657%) |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: SUMMARY :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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:: total energy -106.584607904756 Eh :: |
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:: gradient norm 0.000487341458 Eh/a0 :: |
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:: HOMO-LUMO gap 1.504371344242 eV :: |
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::.................................................:: |
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:: SCC energy -108.516959969781 Eh :: |
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:: -> isotropic ES 0.005511346190 Eh :: |
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:: -> anisotropic ES 0.011795686285 Eh :: |
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:: -> anisotropic XC 0.046779796883 Eh :: |
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:: -> dispersion -0.113168964481 Eh :: |
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:: repulsion energy 1.932595892455 Eh :: |
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:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
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::::::::::::::::::::::::::::::::::::::::::::::::::::: |
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Property printout bound to 'properties.out' |
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------------------------------------------------- |
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| TOTAL ENERGY -106.584607904756 Eh | |
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| GRADIENT NORM 0.000487341458 Eh/α | |
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| HOMO-LUMO GAP 1.504371344242 eV | |
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------------------------------------------------- |
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------------------------------------------------------------------------ |
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* finished run on 2022/08/04 at 09:42:08.038 |
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------------------------------------------------------------------------ |
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total: |
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* wall-time: 0 d, 0 h, 0 min, 0.159 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.158 sec |
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* ratio c/w: 0.995 speedup |
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SCF: |
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* wall-time: 0 d, 0 h, 0 min, 0.129 sec |
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* cpu-time: 0 d, 0 h, 0 min, 0.128 sec |
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* ratio c/w: 0.994 speedup |
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|
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------------------------- -------------------- |
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FINAL SINGLE POINT ENERGY -106.584607904760 |
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------------------------- -------------------- |
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|
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------------------------------------------------------------------------------ |
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ORCA GEOMETRY RELAXATION STEP |
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------------------------------------------------------------------------------ |
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|
|
Reading the OPT-File .... done |
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Getting information on internals .... done |
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Copying old internal coords+grads .... done |
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Making the new internal coordinates .... (new redundants).... done |
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Validating the new internal coordinates .... (new redundants).... done |
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Calculating the B-matrix .... done |
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Calculating the G,G- and P matrices .... done |
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Transforming gradient to internals .... done |
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Projecting the internal gradient .... done |
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Number of atoms .... 71 |
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Number of internal coordinates .... 525 |
|
Current Energy .... -106.584607905 Eh |
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Current gradient norm .... 0.000487341 Eh/bohr |
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Maximum allowed component of the step .... 0.300 |
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Current trust radius .... 0.300 |
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Updating the Hessian (BFGS) .... done |
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Forming the augmented Hessian .... done |
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Diagonalizing the augmented Hessian .... done |
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Last element of RFO vector .... 0.999700451 |
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Lowest eigenvalues of augmented Hessian: |
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-0.000003187 0.002634920 0.003277419 0.007200163 0.013076837 |
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Length of the computed step .... 0.024481986 |
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The final length of the internal step .... 0.024481986 |
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Converting the step to cartesian space: |
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Initial RMS(Int)= 0.0010684815 |
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Transforming coordinates: |
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Iter 0: RMS(Cart)= 0.0037937909 RMS(Int)= 0.0010682180 |
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Iter 1: RMS(Cart)= 0.0000075648 RMS(Int)= 0.0000034290 |
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Iter 2: RMS(Cart)= 0.0000000347 RMS(Int)= 0.0000000149 |
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done |
|
Storing new coordinates .... done |
|
|
|
.--------------------. |
|
----------------------|Geometry convergence|------------------------- |
|
Item value Tolerance Converged |
|
--------------------------------------------------------------------- |
|
Energy change -0.0000023687 0.0000050000 YES |
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RMS gradient 0.0000129544 0.0001000000 YES |
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MAX gradient 0.0000636323 0.0003000000 YES |
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RMS step 0.0010684815 0.0020000000 YES |
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MAX step 0.0054064708 0.0040000000 NO |
|
........................................................ |
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Max(Bonds) 0.0001 Max(Angles) 0.05 |
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Max(Dihed) 0.31 Max(Improp) 0.00 |
|
--------------------------------------------------------------------- |
|
|
|
The gradient convergence is overachieved with |
|
reasonable convergence on the displacements |
|
Convergence will therefore be signaled now |
|
|
|
|
|
***********************HURRAY******************** |
|
*** THE OPTIMIZATION HAS CONVERGED *** |
|
************************************************* |
|
|
|
|
|
--------------------------------------------------------------------------- |
|
Redundant Internal Coordinates |
|
|
|
--- Optimized Parameters --- |
|
(Angstroem and degrees) |
|
|
|
Definition OldVal dE/dq Step FinalVal |
|
---------------------------------------------------------------------------- |
|
1. B(C 1,C 0) 1.3316 0.000001 0.0000 1.3316 |
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2. B(C 2,C 1) 1.5005 0.000009 -0.0000 1.5004 |
|
3. B(C 3,C 2) 1.5232 -0.000018 0.0000 1.5232 |
|
4. B(C 4,C 3) 1.5267 -0.000022 0.0000 1.5267 |
|
5. B(C 5,C 4) 1.5111 0.000002 0.0000 1.5112 |
|
6. B(C 6,C 5) 1.3907 -0.000003 0.0000 1.3907 |
|
7. B(C 7,C 6) 1.5031 -0.000033 0.0000 1.5031 |
|
8. B(C 8,C 7) 1.5206 -0.000021 0.0001 1.5207 |
|
9. B(C 9,C 8) 1.5202 0.000002 0.0000 1.5202 |
|
10. B(C 10,C 9) 1.5047 0.000022 0.0000 1.5047 |
|
11. B(C 11,C 10) 1.3722 0.000064 -0.0001 1.3721 |
|
12. B(C 12,C 11) 1.5076 0.000040 -0.0001 1.5075 |
|
13. B(C 13,C 12) 1.5247 0.000015 -0.0001 1.5247 |
|
14. B(C 14,C 13) 1.4969 -0.000020 0.0001 1.4970 |
|
15. B(C 15,C 14) 1.3729 -0.000011 0.0001 1.3730 |
|
16. B(C 16,C 15) 1.3972 -0.000027 0.0000 1.3972 |
|
17. B(C 17,C 16) 1.3731 -0.000023 0.0001 1.3732 |
|
18. B(C 18,C 17) 1.5007 -0.000006 0.0000 1.5007 |
|
19. B(C 19,C 18) 1.5246 -0.000009 0.0000 1.5246 |
|
20. B(C 20,C 19) 1.5013 -0.000010 0.0000 1.5013 |
|
21. B(C 21,C 20) 1.3588 -0.000011 0.0000 1.3588 |
|
22. B(C 22,C 21) 1.4212 -0.000021 0.0001 1.4213 |
|
23. B(C 23,C 22) 1.3868 0.000005 -0.0000 1.3868 |
|
24. B(C 24,C 23) 1.3968 -0.000005 0.0000 1.3968 |
|
25. B(C 25,C 24) 1.4148 -0.000008 0.0000 1.4148 |
|
26. B(C 26,C 25) 1.3625 0.000008 -0.0000 1.3624 |
|
27. B(C 27,C 26) 1.4111 -0.000008 0.0000 1.4112 |
|
28. B(C 27,C 0) 1.4518 -0.000001 0.0000 1.4518 |
|
29. B(C 28,C 27) 1.3832 0.000008 -0.0000 1.3831 |
|
30. B(C 29,C 28) 1.4043 -0.000015 0.0000 1.4044 |
|
31. B(C 29,C 24) 1.4242 0.000006 -0.0000 1.4242 |
|
32. B(C 30,C 29) 1.4155 0.000004 -0.0000 1.4155 |
|
33. B(C 31,C 30) 1.4396 -0.000006 0.0000 1.4396 |
|
34. B(C 32,C 31) 1.3945 -0.000013 0.0000 1.3945 |
|
35. B(C 32,C 5) 1.3985 -0.000009 0.0000 1.3985 |
|
36. B(C 33,C 32) 1.5019 -0.000007 0.0000 1.5019 |
|
37. B(C 33,C 28) 1.5001 0.000007 -0.0000 1.5001 |
|
38. B(C 33,C 2) 1.5279 -0.000008 -0.0000 1.5278 |
|
39. B(C 34,C 31) 1.4144 -0.000002 -0.0000 1.4144 |
|
40. B(C 35,C 34) 1.4152 0.000030 -0.0001 1.4152 |
|
41. B(C 35,C 10) 1.4284 -0.000001 0.0001 1.4285 |
|
42. B(C 35,C 6) 1.4114 0.000040 -0.0001 1.4113 |
|
43. B(C 36,C 34) 1.4174 -0.000004 -0.0000 1.4174 |
|
44. B(C 37,C 36) 1.4015 0.000015 -0.0001 1.4014 |
|
45. B(C 37,C 11) 1.4203 0.000010 0.0000 1.4203 |
|
46. B(C 38,C 37) 1.4317 0.000036 -0.0001 1.4316 |
|
47. B(C 38,C 14) 1.4085 -0.000009 -0.0001 1.4084 |
|
48. B(C 39,C 38) 1.4092 0.000014 -0.0000 1.4092 |
|
49. B(C 39,C 17) 1.4108 0.000013 -0.0000 1.4107 |
|
50. B(C 40,C 39) 1.4279 -0.000006 0.0000 1.4279 |
|
51. B(C 40,C 20) 1.4259 0.000005 -0.0000 1.4259 |
|
52. B(C 41,C 40) 1.3980 -0.000009 0.0000 1.3980 |
|
53. B(C 41,C 36) 1.4264 0.000023 -0.0001 1.4264 |
|
54. B(C 42,C 41) 1.4215 0.000014 -0.0000 1.4215 |
|
55. B(C 42,C 30) 1.3991 -0.000006 0.0000 1.3991 |
|
56. B(C 42,C 22) 1.4269 0.000005 -0.0000 1.4269 |
|
57. B(H 43,C 0) 1.0810 0.000001 -0.0000 1.0809 |
|
58. B(H 44,C 1) 1.0807 -0.000001 -0.0000 1.0807 |
|
59. B(H 45,C 2) 1.1013 -0.000000 0.0000 1.1013 |
|
60. B(H 46,C 3) 1.0926 0.000001 -0.0000 1.0926 |
|
61. B(H 47,C 3) 1.0929 0.000003 -0.0000 1.0929 |
|
62. B(H 48,C 4) 1.0964 0.000007 -0.0000 1.0964 |
|
63. B(H 49,C 4) 1.0928 0.000009 -0.0000 1.0928 |
|
64. B(H 50,C 7) 1.0905 0.000010 -0.0001 1.0905 |
|
65. B(H 51,C 7) 1.0960 0.000004 -0.0000 1.0960 |
|
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921 |
|
67. B(H 53,C 8) 1.0927 0.000001 0.0000 1.0927 |
|
68. B(H 54,C 9) 1.0960 0.000003 -0.0000 1.0960 |
|
69. B(H 55,C 9) 1.0907 -0.000008 0.0000 1.0907 |
|
70. B(H 56,C 12) 1.0967 0.000017 -0.0000 1.0967 |
|
71. B(H 57,C 12) 1.0902 -0.000046 0.0001 1.0903 |
|
72. B(H 58,C 13) 1.0964 0.000026 -0.0001 1.0963 |
|
73. B(H 59,C 13) 1.0918 -0.000035 0.0001 1.0919 |
|
74. B(H 60,C 15) 1.0810 0.000004 -0.0000 1.0809 |
|
75. B(H 61,C 16) 1.0810 0.000005 -0.0000 1.0810 |
|
76. B(H 62,C 18) 1.0963 0.000005 -0.0000 1.0963 |
|
77. B(H 63,C 18) 1.0918 -0.000001 0.0000 1.0918 |
|
78. B(H 64,C 19) 1.0965 0.000001 -0.0000 1.0965 |
|
79. B(H 65,C 19) 1.0918 0.000003 -0.0000 1.0918 |
|
80. B(H 66,C 21) 1.0817 0.000002 -0.0000 1.0816 |
|
81. B(H 67,C 23) 1.0813 -0.000001 -0.0000 1.0813 |
|
82. B(H 68,C 25) 1.0808 -0.000000 0.0000 1.0808 |
|
83. B(H 69,C 26) 1.0810 -0.000000 -0.0000 1.0810 |
|
84. B(H 70,C 33) 1.1072 -0.000002 0.0000 1.1073 |
|
85. A(C 1,C 0,C 27) 121.37 0.000005 0.00 121.37 |
|
86. A(C 27,C 0,H 43) 117.39 -0.000002 -0.00 117.39 |
|
87. A(C 1,C 0,H 43) 121.22 -0.000004 0.00 121.22 |
|
88. A(C 0,C 1,C 2) 121.32 -0.000008 -0.00 121.31 |
|
89. A(C 0,C 1,H 44) 121.47 0.000001 0.00 121.47 |
|
90. A(C 2,C 1,H 44) 117.12 0.000007 0.00 117.12 |
|
91. A(C 33,C 2,H 45) 109.15 -0.000008 -0.00 109.15 |
|
92. A(C 3,C 2,C 33) 107.12 -0.000003 -0.01 107.10 |
|
93. A(C 1,C 2,H 45) 108.20 -0.000001 -0.01 108.19 |
|
94. A(C 1,C 2,C 33) 110.24 0.000004 0.01 110.25 |
|
95. A(C 1,C 2,C 3) 113.45 -0.000005 0.03 113.47 |
|
96. A(C 3,C 2,H 45) 108.61 0.000013 -0.01 108.60 |
|
97. A(C 2,C 3,C 4) 110.04 0.000001 -0.03 110.01 |
|
98. A(C 4,C 3,H 46) 109.25 0.000003 0.01 109.26 |
|
99. A(C 2,C 3,H 47) 108.97 -0.000002 0.01 108.97 |
|
100. A(C 4,C 3,H 47) 110.16 0.000002 -0.01 110.15 |
|
101. A(C 2,C 3,H 46) 110.72 -0.000006 0.02 110.74 |
|
102. A(H 46,C 3,H 47) 107.68 0.000002 0.00 107.68 |
|
103. A(C 3,C 4,H 48) 108.34 0.000006 0.00 108.34 |
|
104. A(C 3,C 4,H 49) 109.00 -0.000003 -0.01 108.99 |
|
105. A(C 5,C 4,H 48) 107.53 -0.000012 0.00 107.53 |
|
106. A(C 3,C 4,C 5) 115.07 0.000012 -0.03 115.04 |
|
107. A(H 48,C 4,H 49) 107.20 -0.000009 0.02 107.22 |
|
108. A(C 5,C 4,H 49) 109.42 0.000004 0.01 109.43 |
|
109. A(C 4,C 5,C 6) 118.77 -0.000012 0.02 118.79 |
|
110. A(C 4,C 5,C 32) 121.08 -0.000009 -0.00 121.08 |
|
111. A(C 6,C 5,C 32) 120.10 0.000020 -0.01 120.09 |
|
112. A(C 7,C 6,C 35) 119.01 -0.000003 -0.04 118.98 |
|
113. A(C 5,C 6,C 35) 120.61 0.000014 0.00 120.61 |
|
114. A(C 5,C 6,C 7) 120.37 -0.000011 0.04 120.41 |
|
115. A(C 6,C 7,H 51) 109.45 -0.000015 -0.01 109.45 |
|
116. A(C 8,C 7,H 50) 109.12 0.000003 0.02 109.14 |
|
117. A(C 6,C 7,H 50) 110.39 -0.000013 0.04 110.42 |
|
118. A(C 6,C 7,C 8) 110.72 0.000026 -0.05 110.67 |
|
119. A(H 50,C 7,H 51) 107.55 0.000006 0.01 107.56 |
|
120. A(C 8,C 7,H 51) 109.54 -0.000008 -0.01 109.54 |
|
121. A(C 7,C 8,C 9) 109.81 -0.000006 -0.01 109.79 |
|
122. A(C 9,C 8,H 52) 110.17 0.000012 0.01 110.18 |
|
123. A(C 7,C 8,H 52) 110.22 -0.000002 0.01 110.23 |
|
124. A(C 9,C 8,H 53) 109.28 -0.000009 -0.00 109.28 |
|
125. A(H 52,C 8,H 53) 108.10 -0.000003 0.00 108.10 |
|
126. A(C 7,C 8,H 53) 109.23 0.000008 -0.01 109.22 |
|
127. A(C 8,C 9,H 55) 109.06 -0.000024 0.00 109.06 |
|
128. A(C 10,C 9,H 55) 110.17 0.000016 -0.02 110.15 |
|
129. A(C 8,C 9,C 10) 110.86 0.000021 -0.00 110.86 |
|
130. A(C 10,C 9,H 54) 109.43 -0.000015 0.01 109.44 |
|
131. A(C 8,C 9,H 54) 109.39 0.000001 0.00 109.39 |
|
132. A(H 54,C 9,H 55) 107.87 -0.000001 0.01 107.88 |
|
133. A(C 11,C 10,C 35) 120.62 -0.000026 -0.00 120.62 |
|
134. A(C 9,C 10,C 35) 118.64 -0.000027 0.02 118.66 |
|
135. A(C 9,C 10,C 11) 120.74 0.000053 -0.02 120.72 |
|
136. A(C 10,C 11,C 37) 120.52 -0.000019 0.00 120.52 |
|
137. A(C 12,C 11,C 37) 117.99 -0.000001 -0.02 117.97 |
|
138. A(C 10,C 11,C 12) 121.31 0.000021 0.01 121.32 |
|
139. A(H 56,C 12,H 57) 107.92 0.000003 -0.00 107.92 |
|
140. A(C 13,C 12,H 57) 108.60 0.000032 -0.02 108.58 |
|
141. A(C 11,C 12,C 13) 112.18 -0.000002 -0.01 112.17 |
|
142. A(C 11,C 12,H 57) 110.62 0.000011 -0.01 110.61 |
|
143. A(C 13,C 12,H 56) 109.12 -0.000000 0.01 109.13 |
|
144. A(C 11,C 12,H 56) 108.30 -0.000043 0.04 108.33 |
|
145. A(C 12,C 13,C 14) 111.18 0.000032 -0.04 111.14 |
|
146. A(H 58,C 13,H 59) 107.69 0.000015 -0.02 107.67 |
|
147. A(C 12,C 13,H 59) 110.21 0.000044 -0.04 110.17 |
|
148. A(C 14,C 13,H 59) 110.68 -0.000038 -0.01 110.68 |
|
149. A(C 14,C 13,H 58) 108.13 -0.000024 0.05 108.18 |
|
150. A(C 12,C 13,H 58) 108.84 -0.000031 0.04 108.89 |
|
151. A(C 13,C 14,C 15) 122.56 -0.000017 -0.00 122.56 |
|
152. A(C 15,C 14,C 38) 119.80 0.000007 0.00 119.80 |
|
153. A(C 13,C 14,C 38) 117.53 0.000011 -0.00 117.53 |
|
154. A(C 14,C 15,C 16) 120.62 0.000008 -0.00 120.62 |
|
155. A(C 16,C 15,H 60) 119.50 -0.000009 0.00 119.50 |
|
156. A(C 14,C 15,H 60) 119.88 0.000001 -0.00 119.88 |
|
157. A(C 15,C 16,H 61) 119.44 -0.000009 0.00 119.45 |
|
158. A(C 17,C 16,H 61) 119.87 0.000007 -0.00 119.87 |
|
159. A(C 15,C 16,C 17) 120.68 0.000003 -0.00 120.68 |
|
160. A(C 18,C 17,C 39) 118.28 -0.000005 0.01 118.29 |
|
161. A(C 16,C 17,C 39) 119.52 -0.000001 -0.00 119.52 |
|
162. A(C 16,C 17,C 18) 122.11 0.000005 -0.01 122.10 |
|
163. A(C 19,C 18,H 62) 109.03 -0.000002 0.00 109.03 |
|
164. A(C 19,C 18,H 63) 110.46 -0.000006 0.00 110.46 |
|
165. A(H 62,C 18,H 63) 107.69 0.000001 -0.00 107.69 |
|
166. A(C 17,C 18,H 63) 110.49 0.000003 -0.01 110.49 |
|
167. A(C 17,C 18,H 62) 108.27 -0.000005 0.00 108.27 |
|
168. A(C 17,C 18,C 19) 110.81 0.000009 0.00 110.81 |
|
169. A(C 20,C 19,H 65) 110.34 0.000008 -0.00 110.34 |
|
170. A(C 20,C 19,H 64) 107.90 -0.000004 0.00 107.90 |
|
171. A(C 18,C 19,C 20) 111.42 -0.000002 0.00 111.42 |
|
172. A(C 18,C 19,H 64) 108.88 0.000008 -0.00 108.88 |
|
173. A(H 64,C 19,H 65) 107.63 -0.000001 -0.00 107.63 |
|
174. A(C 18,C 19,H 65) 110.54 -0.000007 0.01 110.55 |
|
175. A(C 19,C 20,C 21) 121.68 -0.000004 0.00 121.68 |
|
176. A(C 21,C 20,C 40) 119.98 -0.000002 0.00 119.98 |
|
177. A(C 19,C 20,C 40) 118.21 0.000006 0.00 118.21 |
|
178. A(C 20,C 21,C 22) 121.87 0.000003 0.00 121.87 |
|
179. A(C 22,C 21,H 66) 117.94 0.000003 -0.00 117.94 |
|
180. A(C 20,C 21,H 66) 120.17 -0.000006 0.00 120.17 |
|
181. A(C 21,C 22,C 23) 121.83 -0.000004 0.00 121.84 |
|
182. A(C 23,C 22,C 42) 119.60 -0.000001 0.00 119.60 |
|
183. A(C 21,C 22,C 42) 118.56 0.000006 -0.00 118.56 |
|
184. A(C 22,C 23,C 24) 121.38 -0.000001 -0.00 121.38 |
|
185. A(C 24,C 23,H 67) 119.17 -0.000005 0.00 119.17 |
|
186. A(C 22,C 23,H 67) 119.45 0.000006 -0.00 119.45 |
|
187. A(C 23,C 24,C 29) 119.17 0.000001 -0.00 119.17 |
|
188. A(C 23,C 24,C 25) 122.20 -0.000008 0.00 122.21 |
|
189. A(C 25,C 24,C 29) 118.62 0.000007 -0.00 118.61 |
|
190. A(C 24,C 25,C 26) 120.92 0.000001 0.00 120.92 |
|
191. A(C 26,C 25,H 68) 120.63 -0.000009 0.00 120.64 |
|
192. A(C 24,C 25,H 68) 118.44 0.000008 -0.00 118.44 |
|
193. A(C 25,C 26,C 27) 120.81 -0.000005 0.00 120.81 |
|
194. A(C 27,C 26,H 69) 118.68 0.000008 -0.00 118.68 |
|
195. A(C 25,C 26,H 69) 120.50 -0.000002 0.00 120.51 |
|
196. A(C 26,C 27,C 28) 119.44 -0.000002 -0.00 119.43 |
|
197. A(C 0,C 27,C 28) 119.24 -0.000003 0.00 119.24 |
|
198. A(C 0,C 27,C 26) 121.32 0.000005 -0.00 121.32 |
|
199. A(C 29,C 28,C 33) 119.92 -0.000010 -0.01 119.91 |
|
200. A(C 27,C 28,C 33) 118.84 -0.000001 0.01 118.84 |
|
201. A(C 27,C 28,C 29) 120.91 0.000011 0.00 120.91 |
|
202. A(C 28,C 29,C 30) 120.67 0.000012 -0.00 120.66 |
|
203. A(C 24,C 29,C 30) 120.04 0.000000 0.00 120.04 |
|
204. A(C 24,C 29,C 28) 119.29 -0.000012 0.00 119.29 |
|
205. A(C 31,C 30,C 42) 120.06 -0.000003 0.00 120.07 |
|
206. A(C 29,C 30,C 42) 119.58 -0.000001 -0.00 119.58 |
|
207. A(C 29,C 30,C 31) 120.23 0.000005 -0.00 120.23 |
|
208. A(C 32,C 31,C 34) 119.69 0.000016 -0.00 119.69 |
|
209. A(C 30,C 31,C 34) 119.35 0.000008 -0.01 119.34 |
|
210. A(C 30,C 31,C 32) 120.95 -0.000024 0.01 120.96 |
|
211. A(C 31,C 32,C 33) 119.43 0.000029 -0.02 119.41 |
|
212. A(C 5,C 32,C 33) 120.10 -0.000007 0.01 120.11 |
|
213. A(C 5,C 32,C 31) 120.41 -0.000022 0.01 120.42 |
|
214. A(C 28,C 33,C 32) 114.54 -0.000010 0.01 114.54 |
|
215. A(C 2,C 33,C 32) 111.24 0.000009 -0.00 111.24 |
|
216. A(C 2,C 33,C 28) 112.01 -0.000005 0.01 112.02 |
|
217. A(C 32,C 33,H 70) 106.41 0.000001 -0.01 106.40 |
|
218. A(C 28,C 33,H 70) 105.15 0.000006 -0.01 105.14 |
|
219. A(C 2,C 33,H 70) 106.83 -0.000001 0.01 106.84 |
|
220. A(C 35,C 34,C 36) 119.89 -0.000026 0.01 119.90 |
|
221. A(C 31,C 34,C 36) 120.21 0.000005 -0.00 120.21 |
|
222. A(C 31,C 34,C 35) 119.89 0.000021 -0.01 119.88 |
|
223. A(C 10,C 35,C 34) 118.89 0.000044 -0.01 118.88 |
|
224. A(C 6,C 35,C 34) 118.88 -0.000050 0.02 118.90 |
|
225. A(C 6,C 35,C 10) 122.23 0.000006 -0.00 122.22 |
|
226. A(C 37,C 36,C 41) 120.20 0.000008 -0.00 120.20 |
|
227. A(C 34,C 36,C 41) 119.93 -0.000009 0.01 119.93 |
|
228. A(C 34,C 36,C 37) 119.87 0.000002 -0.00 119.86 |
|
229. A(C 36,C 37,C 38) 119.37 -0.000029 0.01 119.38 |
|
230. A(C 11,C 37,C 38) 120.74 0.000003 -0.00 120.74 |
|
231. A(C 11,C 37,C 36) 119.71 0.000028 -0.01 119.70 |
|
232. A(C 37,C 38,C 39) 119.95 0.000014 -0.00 119.95 |
|
233. A(C 14,C 38,C 39) 119.20 -0.000015 0.01 119.20 |
|
234. A(C 14,C 38,C 37) 120.85 0.000002 -0.01 120.84 |
|
235. A(C 38,C 39,C 40) 119.65 0.000003 -0.00 119.65 |
|
236. A(C 17,C 39,C 40) 120.83 -0.000002 -0.00 120.82 |
|
237. A(C 17,C 39,C 38) 119.52 -0.000002 0.00 119.52 |
|
238. A(C 39,C 40,C 41) 119.74 -0.000004 0.00 119.75 |
|
239. A(C 20,C 40,C 41) 119.89 0.000005 -0.00 119.88 |
|
240. A(C 20,C 40,C 39) 120.29 -0.000002 0.00 120.30 |
|
241. A(C 40,C 41,C 42) 120.13 -0.000007 0.00 120.13 |
|
242. A(C 36,C 41,C 42) 119.50 -0.000002 -0.00 119.50 |
|
243. A(C 36,C 41,C 40) 120.35 0.000010 -0.00 120.35 |
|
244. A(C 30,C 42,C 41) 120.58 0.000003 -0.00 120.58 |
|
245. A(C 22,C 42,C 41) 119.31 -0.000005 0.00 119.31 |
|
246. A(C 22,C 42,C 30) 120.11 0.000002 -0.00 120.11 |
|
247. D(C 2,C 1,C 0,C 27) -0.88 0.000004 -0.04 -0.92 |
|
248. D(H 44,C 1,C 0,C 27) -177.24 0.000005 -0.03 -177.27 |
|
249. D(H 44,C 1,C 0,H 43) 1.10 0.000001 0.00 1.11 |
|
250. D(C 2,C 1,C 0,H 43) 177.47 -0.000001 -0.01 177.46 |
|
251. D(C 3,C 2,C 1,H 44) -32.55 0.000000 -0.00 -32.55 |
|
252. D(C 33,C 2,C 1,C 0) 30.81 0.000006 0.00 30.81 |
|
253. D(C 33,C 2,C 1,H 44) -152.68 0.000004 -0.01 -152.69 |
|
254. D(H 45,C 2,C 1,H 44) 88.03 0.000012 -0.01 88.02 |
|
255. D(H 45,C 2,C 1,C 0) -88.49 0.000014 0.01 -88.48 |
|
256. D(C 3,C 2,C 1,C 0) 150.93 0.000002 0.01 150.94 |
|
257. D(H 46,C 3,C 2,C 33) 174.56 0.000011 -0.09 174.47 |
|
258. D(C 4,C 3,C 2,C 33) -64.57 0.000012 -0.08 -64.65 |
|
259. D(C 4,C 3,C 2,C 1) 173.55 0.000012 -0.11 173.44 |
|
260. D(H 47,C 3,C 2,C 33) 56.31 0.000013 -0.11 56.20 |
|
261. D(H 46,C 3,C 2,C 1) 52.67 0.000011 -0.11 52.56 |
|
262. D(H 47,C 3,C 2,H 45) 174.08 0.000009 -0.13 173.95 |
|
263. D(C 4,C 3,C 2,H 45) 53.20 0.000008 -0.10 53.10 |
|
264. D(H 47,C 3,C 2,C 1) -65.58 0.000013 -0.13 -65.71 |
|
265. D(H 46,C 3,C 2,H 45) -67.67 0.000007 -0.11 -67.78 |
|
266. D(H 48,C 4,C 3,C 2) -79.99 -0.000004 0.12 -79.87 |
|
267. D(C 5,C 4,C 3,C 2) 40.37 -0.000007 0.11 40.48 |
|
268. D(H 48,C 4,C 3,H 47) 159.85 -0.000003 0.13 159.99 |
|
269. D(H 49,C 4,C 3,C 2) 163.67 0.000005 0.10 163.78 |
|
270. D(H 49,C 4,C 3,H 46) -74.57 0.000000 0.11 -74.46 |
|
271. D(H 49,C 4,C 3,H 47) 43.51 0.000006 0.11 43.63 |
|
272. D(C 5,C 4,C 3,H 46) 162.12 -0.000011 0.12 162.24 |
|
273. D(C 5,C 4,C 3,H 47) -79.79 -0.000006 0.12 -79.67 |
|
274. D(H 48,C 4,C 3,H 46) 41.77 -0.000009 0.13 41.90 |
|
275. D(C 6,C 5,C 4,H 48) -67.88 0.000017 -0.12 -68.01 |
|
276. D(C 6,C 5,C 4,H 49) 48.23 0.000002 -0.09 48.14 |
|
277. D(C 6,C 5,C 4,C 3) 171.32 0.000011 -0.11 171.20 |
|
278. D(C 32,C 5,C 4,H 48) 109.52 0.000007 -0.07 109.45 |
|
279. D(C 32,C 5,C 4,H 49) -134.36 -0.000008 -0.05 -134.41 |
|
280. D(C 32,C 5,C 4,C 3) -11.28 -0.000000 -0.06 -11.34 |
|
281. D(C 35,C 6,C 5,C 4) -178.21 -0.000002 -0.02 -178.23 |
|
282. D(C 35,C 6,C 5,C 32) 4.36 0.000010 -0.07 4.29 |
|
283. D(C 7,C 6,C 5,C 4) 0.65 0.000001 -0.02 0.63 |
|
284. D(C 7,C 6,C 5,C 32) -176.78 0.000012 -0.07 -176.85 |
|
285. D(H 51,C 7,C 6,C 35) 93.82 0.000021 -0.31 93.51 |
|
286. D(H 50,C 7,C 6,C 5) 33.13 0.000008 -0.27 32.86 |
|
287. D(C 8,C 7,C 6,C 35) -27.04 0.000023 -0.26 -27.30 |
|
288. D(C 8,C 7,C 6,C 5) 154.08 0.000020 -0.26 153.82 |
|
289. D(H 51,C 7,C 6,C 5) -85.06 0.000018 -0.31 -85.37 |
|
290. D(H 50,C 7,C 6,C 35) -147.99 0.000011 -0.27 -148.26 |
|
291. D(H 53,C 8,C 7,H 51) 176.83 -0.000011 0.24 177.06 |
|
292. D(H 53,C 8,C 7,H 50) 59.33 -0.000015 0.22 59.55 |
|
293. D(H 52,C 8,C 7,H 51) 58.20 -0.000012 0.23 58.43 |
|
294. D(H 52,C 8,C 7,C 6) 179.01 -0.000018 0.19 179.19 |
|
295. D(H 52,C 8,C 7,H 50) -59.30 -0.000015 0.21 -59.09 |
|
296. D(C 9,C 8,C 7,H 51) -63.35 -0.000021 0.22 -63.12 |
|
297. D(H 53,C 8,C 7,C 6) -62.37 -0.000018 0.19 -62.17 |
|
298. D(C 9,C 8,C 7,H 50) 179.16 -0.000025 0.20 179.36 |
|
299. D(C 9,C 8,C 7,C 6) 57.46 -0.000028 0.18 57.64 |
|
300. D(H 55,C 9,C 8,H 53) -58.66 -0.000016 0.09 -58.57 |
|
301. D(H 55,C 9,C 8,C 7) -178.45 -0.000016 0.10 -178.35 |
|
302. D(H 55,C 9,C 8,H 52) 59.97 -0.000017 0.09 60.06 |
|
303. D(H 54,C 9,C 8,H 52) -57.79 -0.000003 0.08 -57.71 |
|
304. D(H 54,C 9,C 8,H 53) -176.42 -0.000002 0.07 -176.35 |
|
305. D(C 10,C 9,C 8,H 53) 62.81 0.000002 0.06 62.87 |
|
306. D(H 54,C 9,C 8,C 7) 63.78 -0.000002 0.09 63.87 |
|
307. D(C 10,C 9,C 8,H 52) -178.57 0.000001 0.07 -178.49 |
|
308. D(C 10,C 9,C 8,C 7) -56.99 0.000002 0.08 -56.91 |
|
309. D(C 11,C 10,C 9,C 8) -154.22 0.000023 -0.20 -154.42 |
|
310. D(C 11,C 10,C 9,H 54) 85.03 0.000018 -0.21 84.82 |
|
311. D(C 35,C 10,C 9,H 55) 146.92 0.000018 -0.26 146.67 |
|
312. D(C 35,C 10,C 9,C 8) 26.11 0.000023 -0.25 25.87 |
|
313. D(C 11,C 10,C 9,H 55) -33.41 0.000018 -0.21 -33.62 |
|
314. D(C 35,C 10,C 9,H 54) -94.64 0.000018 -0.25 -94.89 |
|
315. D(C 37,C 11,C 10,C 35) -5.75 0.000025 -0.08 -5.83 |
|
316. D(C 37,C 11,C 10,C 9) 174.59 0.000025 -0.12 174.47 |
|
317. D(C 12,C 11,C 10,C 35) 179.30 0.000015 -0.02 179.28 |
|
318. D(C 12,C 11,C 10,C 9) -0.36 0.000015 -0.07 -0.43 |
|
319. D(H 57,C 12,C 11,C 37) 152.60 0.000019 0.04 152.64 |
|
320. D(H 57,C 12,C 11,C 10) -32.32 0.000028 -0.01 -32.33 |
|
321. D(H 56,C 12,C 11,C 37) -89.32 0.000002 0.05 -89.27 |
|
322. D(H 56,C 12,C 11,C 10) 85.76 0.000011 0.00 85.76 |
|
323. D(C 13,C 12,C 11,C 37) 31.17 -0.000028 0.08 31.25 |
|
324. D(C 13,C 12,C 11,C 10) -153.76 -0.000019 0.03 -153.73 |
|
325. D(H 59,C 13,C 12,H 56) -53.53 -0.000011 0.00 -53.52 |
|
326. D(H 58,C 13,C 12,H 57) -54.01 -0.000016 0.01 -54.00 |
|
327. D(H 58,C 13,C 12,H 56) -171.41 -0.000037 0.02 -171.40 |
|
328. D(H 58,C 13,C 12,C 11) 68.58 0.000019 -0.03 68.55 |
|
329. D(H 59,C 13,C 12,C 11) -173.53 0.000044 -0.04 -173.57 |
|
330. D(C 14,C 13,C 12,H 57) -173.01 0.000014 -0.06 -173.07 |
|
331. D(C 14,C 13,C 12,H 56) 69.59 -0.000007 -0.05 69.53 |
|
332. D(H 59,C 13,C 12,H 57) 63.88 0.000010 -0.01 63.87 |
|
333. D(C 14,C 13,C 12,C 11) -50.42 0.000049 -0.10 -50.52 |
|
334. D(C 38,C 14,C 13,H 58) -78.36 -0.000011 -0.01 -78.36 |
|
335. D(C 38,C 14,C 13,H 59) 163.91 0.000007 -0.02 163.89 |
|
336. D(C 15,C 14,C 13,H 58) 98.06 0.000009 -0.08 97.98 |
|
337. D(C 15,C 14,C 13,H 59) -19.68 0.000027 -0.09 -19.76 |
|
338. D(C 38,C 14,C 13,C 12) 41.07 -0.000045 0.06 41.13 |
|
339. D(C 15,C 14,C 13,C 12) -142.52 -0.000025 -0.01 -142.53 |
|
340. D(H 60,C 15,C 14,C 38) 179.73 -0.000003 -0.02 179.72 |
|
341. D(H 60,C 15,C 14,C 13) 3.40 -0.000023 0.05 3.45 |
|
342. D(C 16,C 15,C 14,C 38) -1.03 0.000003 -0.06 -1.10 |
|
343. D(C 16,C 15,C 14,C 13) -177.37 -0.000017 0.00 -177.36 |
|
344. D(H 61,C 16,C 15,C 14) -176.28 -0.000000 0.01 -176.27 |
|
345. D(C 17,C 16,C 15,H 60) -176.04 0.000001 -0.03 -176.07 |
|
346. D(C 17,C 16,C 15,C 14) 4.72 -0.000005 0.02 4.74 |
|
347. D(H 61,C 16,C 15,H 60) 2.95 0.000005 -0.03 2.92 |
|
348. D(C 39,C 17,C 16,H 61) 179.79 0.000001 0.02 179.81 |
|
349. D(C 39,C 17,C 16,C 15) -1.22 0.000005 0.02 -1.20 |
|
350. D(C 18,C 17,C 16,H 61) 3.11 0.000001 0.01 3.12 |
|
351. D(C 18,C 17,C 16,C 15) -177.90 0.000006 0.01 -177.89 |
|
352. D(H 63,C 18,C 17,C 39) 162.06 -0.000002 -0.01 162.04 |
|
353. D(H 62,C 18,C 17,C 39) -80.23 -0.000002 -0.02 -80.25 |
|
354. D(H 62,C 18,C 17,C 16) 96.48 -0.000002 -0.01 96.48 |
|
355. D(H 63,C 18,C 17,C 16) -21.23 -0.000002 -0.00 -21.23 |
|
356. D(C 19,C 18,C 17,C 39) 39.29 -0.000002 -0.01 39.28 |
|
357. D(C 19,C 18,C 17,C 16) -143.99 -0.000002 0.00 -143.99 |
|
358. D(H 65,C 19,C 18,H 63) 62.60 -0.000005 0.02 62.62 |
|
359. D(H 65,C 19,C 18,C 17) -174.61 0.000001 0.01 -174.60 |
|
360. D(H 64,C 19,C 18,H 63) -55.44 -0.000003 0.02 -55.42 |
|
361. D(H 64,C 19,C 18,H 62) -173.59 0.000001 0.02 -173.57 |
|
362. D(H 64,C 19,C 18,C 17) 67.35 0.000003 0.01 67.36 |
|
363. D(C 20,C 19,C 18,H 63) -174.33 -0.000002 0.02 -174.30 |
|
364. D(H 65,C 19,C 18,H 62) -55.55 -0.000000 0.02 -55.53 |
|
365. D(C 20,C 19,C 18,H 62) 67.53 0.000002 0.02 67.54 |
|
366. D(C 20,C 19,C 18,C 17) -51.54 0.000004 0.01 -51.53 |
|
367. D(C 40,C 20,C 19,H 65) 159.75 -0.000010 0.02 159.77 |
|
368. D(C 40,C 20,C 19,H 64) -82.91 -0.000009 0.01 -82.89 |
|
369. D(C 40,C 20,C 19,C 18) 36.56 -0.000004 0.01 36.57 |
|
370. D(C 21,C 20,C 19,H 65) -24.42 -0.000011 0.03 -24.39 |
|
371. D(C 21,C 20,C 19,H 64) 92.92 -0.000011 0.03 92.94 |
|
372. D(C 21,C 20,C 19,C 18) -147.61 -0.000006 0.02 -147.59 |
|
373. D(C 22,C 21,C 20,C 19) -173.66 0.000004 0.01 -173.66 |
|
374. D(H 66,C 21,C 20,C 40) -179.41 0.000001 0.02 -179.39 |
|
375. D(H 66,C 21,C 20,C 19) 4.84 0.000003 0.00 4.84 |
|
376. D(C 22,C 21,C 20,C 40) 2.09 0.000003 0.02 2.11 |
|
377. D(C 42,C 22,C 21,H 66) -175.83 0.000001 0.01 -175.82 |
|
378. D(C 42,C 22,C 21,C 20) 2.70 -0.000001 0.01 2.71 |
|
379. D(C 23,C 22,C 21,H 66) 3.16 -0.000001 0.01 3.17 |
|
380. D(C 23,C 22,C 21,C 20) -178.31 -0.000003 0.01 -178.30 |
|
381. D(H 67,C 23,C 22,C 42) -178.50 0.000001 0.01 -178.49 |
|
382. D(H 67,C 23,C 22,C 21) 2.52 0.000003 0.01 2.53 |
|
383. D(C 24,C 23,C 22,C 42) 1.88 0.000002 0.01 1.89 |
|
384. D(C 24,C 23,C 22,C 21) -177.10 0.000004 0.01 -177.09 |
|
385. D(C 29,C 24,C 23,H 67) -178.26 0.000001 0.01 -178.25 |
|
386. D(C 29,C 24,C 23,C 22) 1.36 0.000000 0.01 1.37 |
|
387. D(C 25,C 24,C 23,H 67) 0.38 0.000000 0.00 0.38 |
|
388. D(C 25,C 24,C 23,C 22) -180.00 -0.000001 0.00 -180.00 |
|
389. D(H 68,C 25,C 24,C 29) 179.90 0.000001 0.01 179.91 |
|
390. D(H 68,C 25,C 24,C 23) 1.25 0.000002 0.02 1.27 |
|
391. D(C 26,C 25,C 24,C 29) 0.26 0.000001 0.02 0.28 |
|
392. D(C 26,C 25,C 24,C 23) -178.39 0.000002 0.03 -178.36 |
|
393. D(H 69,C 26,C 25,H 68) 0.56 0.000001 -0.00 0.55 |
|
394. D(H 69,C 26,C 25,C 24) -179.82 0.000001 -0.01 -179.83 |
|
395. D(C 27,C 26,C 25,H 68) -178.82 0.000001 0.00 -178.82 |
|
396. D(C 27,C 26,C 25,C 24) 0.81 0.000001 -0.00 0.80 |
|
397. D(C 28,C 27,C 26,H 69) 179.81 -0.000002 -0.01 179.80 |
|
398. D(C 28,C 27,C 26,C 25) -0.80 -0.000002 -0.02 -0.82 |
|
399. D(C 0,C 27,C 26,H 69) -0.62 -0.000001 -0.04 -0.66 |
|
400. D(C 0,C 27,C 26,C 25) 178.77 -0.000001 -0.05 178.72 |
|
401. D(C 28,C 27,C 0,H 43) 168.67 0.000000 0.00 168.67 |
|
402. D(C 28,C 27,C 0,C 1) -12.92 -0.000004 0.03 -12.90 |
|
403. D(C 26,C 27,C 0,H 43) -10.91 -0.000000 0.03 -10.87 |
|
404. D(C 26,C 27,C 0,C 1) 167.50 -0.000005 0.06 167.56 |
|
405. D(C 33,C 28,C 27,C 26) 173.13 -0.000000 -0.01 173.12 |
|
406. D(C 33,C 28,C 27,C 0) -6.45 -0.000001 0.02 -6.43 |
|
407. D(C 29,C 28,C 27,C 26) -0.29 0.000001 0.02 -0.26 |
|
408. D(C 29,C 28,C 27,C 0) -179.87 0.000000 0.05 -179.82 |
|
409. D(C 30,C 29,C 28,C 33) 8.72 0.000001 0.02 8.74 |
|
410. D(C 30,C 29,C 28,C 27) -177.93 0.000001 -0.01 -177.94 |
|
411. D(C 24,C 29,C 28,C 33) -172.01 0.000001 0.02 -171.99 |
|
412. D(C 24,C 29,C 28,C 27) 1.34 0.000001 -0.01 1.33 |
|
413. D(C 30,C 29,C 24,C 25) 177.96 -0.000002 -0.01 177.95 |
|
414. D(C 30,C 29,C 24,C 23) -3.35 -0.000003 -0.02 -3.37 |
|
415. D(C 28,C 29,C 24,C 25) -1.32 -0.000002 -0.01 -1.33 |
|
416. D(C 28,C 29,C 24,C 23) 177.37 -0.000003 -0.02 177.35 |
|
417. D(C 42,C 30,C 29,C 28) -178.67 0.000003 0.01 -178.66 |
|
418. D(C 42,C 30,C 29,C 24) 2.06 0.000003 0.01 2.07 |
|
419. D(C 31,C 30,C 29,C 28) 5.45 -0.000002 0.03 5.48 |
|
420. D(C 31,C 30,C 29,C 24) -173.82 -0.000002 0.03 -173.79 |
|
421. D(C 34,C 31,C 30,C 42) -1.85 -0.000004 -0.03 -1.88 |
|
422. D(C 34,C 31,C 30,C 29) 174.01 0.000001 -0.05 173.96 |
|
423. D(C 32,C 31,C 30,C 42) 179.32 -0.000005 -0.02 179.30 |
|
424. D(C 32,C 31,C 30,C 29) -4.82 -0.000000 -0.04 -4.86 |
|
425. D(C 33,C 32,C 31,C 34) 171.24 -0.000001 -0.00 171.24 |
|
426. D(C 33,C 32,C 31,C 30) -9.93 0.000000 -0.01 -9.94 |
|
427. D(C 5,C 32,C 31,C 34) -5.92 0.000004 0.02 -5.90 |
|
428. D(C 5,C 32,C 31,C 30) 172.90 0.000005 0.01 172.92 |
|
429. D(C 33,C 32,C 5,C 6) -175.61 -0.000002 0.02 -175.58 |
|
430. D(C 33,C 32,C 5,C 4) 7.02 0.000009 -0.03 7.00 |
|
431. D(C 31,C 32,C 5,C 6) 1.54 -0.000006 0.00 1.54 |
|
432. D(C 31,C 32,C 5,C 4) -175.84 0.000005 -0.05 -175.88 |
|
433. D(H 70,C 33,C 32,C 5) 84.09 -0.000009 0.06 84.15 |
|
434. D(C 28,C 33,C 32,C 31) 22.64 -0.000001 0.06 22.70 |
|
435. D(C 28,C 33,C 32,C 5) -160.19 -0.000006 0.04 -160.15 |
|
436. D(C 2,C 33,C 32,C 5) -31.91 -0.000013 0.06 -31.85 |
|
437. D(H 70,C 33,C 28,C 29) 94.32 0.000006 -0.09 94.23 |
|
438. D(H 70,C 33,C 28,C 27) -79.16 0.000006 -0.06 -79.22 |
|
439. D(C 32,C 33,C 28,C 29) -22.12 0.000006 -0.07 -22.20 |
|
440. D(C 32,C 33,C 28,C 27) 164.39 0.000006 -0.04 164.35 |
|
441. D(C 2,C 33,C 28,C 29) -150.01 0.000007 -0.08 -150.09 |
|
442. D(C 2,C 33,C 28,C 27) 36.50 0.000006 -0.05 36.45 |
|
443. D(H 70,C 33,C 2,H 45) -173.17 -0.000009 0.03 -173.14 |
|
444. D(H 70,C 33,C 2,C 3) -55.75 0.000000 0.00 -55.75 |
|
445. D(H 70,C 33,C 2,C 1) 68.12 -0.000005 0.04 68.15 |
|
446. D(C 32,C 33,C 2,H 45) -57.43 -0.000004 0.02 -57.41 |
|
447. D(C 32,C 33,C 2,C 3) 59.99 0.000005 -0.01 59.98 |
|
448. D(C 2,C 33,C 32,C 31) 150.92 -0.000008 0.08 151.00 |
|
449. D(C 32,C 33,C 2,C 1) -176.14 -0.000000 0.02 -176.12 |
|
450. D(C 28,C 33,C 2,H 45) 72.19 -0.000014 0.03 72.22 |
|
451. D(C 28,C 33,C 2,C 3) -170.39 -0.000005 0.01 -170.38 |
|
452. D(H 70,C 33,C 32,C 31) -93.08 -0.000004 0.08 -93.00 |
|
453. D(C 28,C 33,C 2,C 1) -46.52 -0.000010 0.04 -46.48 |
|
454. D(C 36,C 34,C 31,C 32) -174.78 0.000001 0.01 -174.76 |
|
455. D(C 36,C 34,C 31,C 30) 6.38 -0.000000 0.02 6.40 |
|
456. D(C 35,C 34,C 31,C 32) 4.47 -0.000004 0.02 4.49 |
|
457. D(C 35,C 34,C 31,C 30) -174.38 -0.000005 0.03 -174.34 |
|
458. D(C 10,C 35,C 34,C 31) -178.72 0.000005 -0.09 -178.80 |
|
459. D(C 6,C 35,C 34,C 36) -179.47 0.000002 -0.08 -179.55 |
|
460. D(C 6,C 35,C 34,C 31) 1.28 0.000006 -0.09 1.19 |
|
461. D(C 34,C 35,C 10,C 11) 5.42 -0.000018 0.12 5.54 |
|
462. D(C 34,C 35,C 10,C 9) -174.91 -0.000018 0.16 -174.75 |
|
463. D(C 6,C 35,C 10,C 11) -174.58 -0.000020 0.12 -174.46 |
|
464. D(C 6,C 35,C 10,C 9) 5.09 -0.000019 0.16 5.25 |
|
465. D(C 34,C 35,C 6,C 7) 175.41 -0.000010 0.11 175.52 |
|
466. D(C 34,C 35,C 6,C 5) -5.71 -0.000008 0.11 -5.59 |
|
467. D(C 10,C 35,C 6,C 7) -4.59 -0.000009 0.11 -4.48 |
|
468. D(C 10,C 35,C 34,C 36) 0.53 0.000001 -0.08 0.45 |
|
469. D(C 10,C 35,C 6,C 5) 174.29 -0.000006 0.11 174.40 |
|
470. D(C 41,C 36,C 34,C 35) 174.39 0.000011 -0.01 174.38 |
|
471. D(C 41,C 36,C 34,C 31) -6.36 0.000007 0.00 -6.36 |
|
472. D(C 37,C 36,C 34,C 35) -6.11 0.000010 -0.01 -6.12 |
|
473. D(C 37,C 36,C 34,C 31) 173.13 0.000006 0.00 173.14 |
|
474. D(C 38,C 37,C 36,C 34) -178.92 0.000009 0.00 -178.92 |
|
475. D(C 11,C 37,C 36,C 41) -174.63 -0.000004 0.05 -174.58 |
|
476. D(C 11,C 37,C 36,C 34) 5.87 -0.000004 0.05 5.92 |
|
477. D(C 38,C 37,C 11,C 12) 0.04 -0.000011 -0.01 0.03 |
|
478. D(C 38,C 37,C 11,C 10) -175.08 -0.000023 0.04 -175.04 |
|
479. D(C 36,C 37,C 11,C 12) 175.18 -0.000001 -0.06 175.12 |
|
480. D(C 38,C 37,C 36,C 41) 0.57 0.000008 0.00 0.58 |
|
481. D(C 36,C 37,C 11,C 10) 0.06 -0.000012 -0.01 0.06 |
|
482. D(C 39,C 38,C 37,C 36) -7.65 0.000001 0.02 -7.63 |
|
483. D(C 39,C 38,C 37,C 11) 167.51 0.000015 -0.03 167.47 |
|
484. D(C 14,C 38,C 37,C 36) 173.16 -0.000003 0.02 173.18 |
|
485. D(C 14,C 38,C 37,C 11) -11.68 0.000010 -0.03 -11.71 |
|
486. D(C 39,C 38,C 14,C 15) -5.98 0.000000 0.07 -5.91 |
|
487. D(C 39,C 38,C 14,C 13) 170.54 0.000019 0.00 170.54 |
|
488. D(C 37,C 38,C 14,C 15) 173.22 0.000005 0.07 173.29 |
|
489. D(C 37,C 38,C 14,C 13) -10.27 0.000023 0.00 -10.26 |
|
490. D(C 40,C 39,C 38,C 14) -170.57 -0.000003 -0.02 -170.59 |
|
491. D(C 17,C 39,C 38,C 37) -169.82 -0.000006 -0.03 -169.85 |
|
492. D(C 17,C 39,C 38,C 14) 9.38 -0.000001 -0.03 9.35 |
|
493. D(C 40,C 39,C 17,C 18) -9.07 -0.000001 -0.01 -9.07 |
|
494. D(C 40,C 39,C 17,C 16) 174.13 -0.000001 -0.02 174.11 |
|
495. D(C 38,C 39,C 17,C 18) 170.99 -0.000003 -0.00 170.98 |
|
496. D(C 40,C 39,C 38,C 37) 10.23 -0.000008 -0.02 10.21 |
|
497. D(C 38,C 39,C 17,C 16) -5.81 -0.000003 -0.01 -5.83 |
|
498. D(C 41,C 40,C 20,C 21) -5.21 -0.000002 -0.03 -5.23 |
|
499. D(C 41,C 40,C 20,C 19) 170.69 -0.000004 -0.01 170.68 |
|
500. D(C 39,C 40,C 20,C 21) 177.96 -0.000001 -0.04 177.91 |
|
501. D(C 39,C 40,C 20,C 19) -6.15 -0.000003 -0.03 -6.18 |
|
502. D(C 41,C 40,C 39,C 38) -5.74 0.000009 0.01 -5.73 |
|
503. D(C 41,C 40,C 39,C 17) 174.31 0.000007 0.01 174.33 |
|
504. D(C 20,C 40,C 39,C 38) 171.10 0.000008 0.02 171.13 |
|
505. D(C 20,C 40,C 39,C 17) -8.84 0.000006 0.03 -8.82 |
|
506. D(C 42,C 41,C 40,C 39) -179.71 -0.000002 0.02 -179.69 |
|
507. D(C 42,C 41,C 40,C 20) 3.44 -0.000001 0.00 3.44 |
|
508. D(C 36,C 41,C 40,C 39) -1.33 0.000001 0.01 -1.32 |
|
509. D(C 36,C 41,C 40,C 20) -178.18 0.000001 -0.00 -178.19 |
|
510. D(C 42,C 41,C 36,C 37) -177.70 -0.000006 -0.02 -177.73 |
|
511. D(C 42,C 41,C 36,C 34) 1.79 -0.000007 -0.02 1.77 |
|
512. D(C 40,C 41,C 36,C 37) 3.91 -0.000009 -0.02 3.89 |
|
513. D(C 40,C 41,C 36,C 34) -176.59 -0.000010 -0.02 -176.61 |
|
514. D(C 30,C 42,C 41,C 36) 2.73 0.000002 0.02 2.76 |
|
515. D(C 22,C 42,C 41,C 40) 1.35 0.000003 0.02 1.38 |
|
516. D(C 22,C 42,C 41,C 36) -177.04 0.000000 0.03 -177.01 |
|
517. D(C 41,C 42,C 30,C 31) -2.70 0.000003 0.00 -2.70 |
|
518. D(C 41,C 42,C 30,C 29) -178.59 -0.000002 0.02 -178.56 |
|
519. D(C 22,C 42,C 30,C 31) 177.07 0.000005 -0.01 177.07 |
|
520. D(C 22,C 42,C 30,C 29) 1.19 -0.000001 0.01 1.20 |
|
521. D(C 41,C 42,C 22,C 23) 176.60 -0.000001 -0.03 176.57 |
|
522. D(C 41,C 42,C 22,C 21) -4.39 -0.000003 -0.03 -4.42 |
|
523. D(C 30,C 42,C 22,C 23) -3.18 -0.000002 -0.02 -3.20 |
|
524. D(C 30,C 42,C 41,C 40) -178.87 0.000005 0.02 -178.86 |
|
525. D(C 30,C 42,C 22,C 21) 175.83 -0.000004 -0.02 175.81 |
|
---------------------------------------------------------------------------- |
|
******************************************************* |
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** |
|
*** (AFTER 68 CYCLES) *** |
|
******************************************************* |
|
--------------------------------- |
|
CARTESIAN COORDINATES (ANGSTROEM) |
|
--------------------------------- |
|
C 5.978483 -2.646821 4.464737 |
|
C 5.847901 -2.158667 3.232750 |
|
C 6.960800 -1.398621 2.573149 |
|
C 6.963866 -1.522821 1.055014 |
|
C 8.019481 -0.596034 0.457083 |
|
C 9.324307 -0.538195 1.217138 |
|
C 10.401736 0.131861 0.647796 |
|
C 10.261484 0.796984 -0.692810 |
|
C 11.247214 1.947072 -0.827373 |
|
C 12.665173 1.435607 -0.630275 |
|
C 12.808502 0.753826 0.703454 |
|
C 14.029283 0.680865 1.325508 |
|
C 15.266192 1.268823 0.695552 |
|
C 16.537857 0.569730 1.163239 |
|
C 16.587047 0.480916 2.656747 |
|
C 17.752460 0.627117 3.367736 |
|
C 17.761149 0.482204 4.757389 |
|
C 16.627118 0.096241 5.428639 |
|
C 16.587533 -0.024472 6.923978 |
|
C 15.706447 -1.193562 7.349877 |
|
C 14.355075 -1.127160 6.699169 |
|
C 13.238327 -1.582445 7.325232 |
|
C 11.980816 -1.644227 6.665792 |
|
C 10.834490 -2.076400 7.315648 |
|
C 9.616013 -2.190509 6.642402 |
|
C 8.436069 -2.629412 7.287915 |
|
C 7.268785 -2.762691 6.598037 |
|
C 7.209726 -2.482290 5.216277 |
|
C 8.348806 -2.050857 4.560983 |
|
C 9.559403 -1.883368 5.252837 |
|
C 10.710923 -1.400293 4.586310 |
|
C 10.625875 -0.962643 3.217483 |
|
C 9.441884 -1.098096 2.493284 |
|
C 8.314066 -1.906339 3.068251 |
|
C 11.754336 -0.364524 2.609689 |
|
C 11.648825 0.177989 1.306891 |
|
C 12.994297 -0.320879 3.295045 |
|
C 14.140671 0.141380 2.634680 |
|
C 15.392252 0.159203 3.329490 |
|
C 15.435977 -0.131065 4.707743 |
|
C 14.275925 -0.652290 5.356994 |
|
C 13.074057 -0.757343 4.650681 |
|
C 11.912485 -1.268824 5.290862 |
|
H 5.161851 -3.158822 4.954039 |
|
H 4.918025 -2.242019 2.688466 |
|
H 6.855007 -0.334964 2.838365 |
|
H 5.984614 -1.266309 0.643876 |
|
H 7.176389 -2.559998 0.783745 |
|
H 7.609320 0.420290 0.427244 |
|
H 8.213301 -0.897154 -0.575333 |
|
H 9.248081 1.177412 -0.824653 |
|
H 10.444760 0.062624 -1.485445 |
|
H 11.148919 2.415800 -1.808844 |
|
H 11.026620 2.700748 -0.067581 |
|
H 12.911193 0.727772 -1.430041 |
|
H 13.359173 2.274180 -0.700001 |
|
H 15.319614 2.330371 0.965711 |
|
H 15.212419 1.201617 -0.391344 |
|
H 16.551618 -0.449316 0.759311 |
|
H 17.417111 1.090611 0.778779 |
|
H 18.671028 0.869536 2.852087 |
|
H 18.676105 0.660859 5.304598 |
|
H 16.171914 0.903953 7.332811 |
|
H 17.596360 -0.141131 7.324765 |
|
H 16.184691 -2.129930 7.038786 |
|
H 15.603515 -1.219892 8.436484 |
|
H 13.292831 -1.934245 8.346614 |
|
H 10.883806 -2.336868 8.363934 |
|
H 8.482593 -2.863152 8.342071 |
|
H 6.370454 -3.095928 7.098635 |
|
H 8.434262 -2.934523 2.675298 |
|
|
|
---------------------------- |
|
CARTESIAN COORDINATES (A.U.) |
|
---------------------------- |
|
NO LB ZA FRAG MASS X Y Z |
|
0 C 6.0000 0 12.011 11.297695 -5.001767 8.437131 |
|
1 C 6.0000 0 12.011 11.050931 -4.079289 6.109013 |
|
2 C 6.0000 0 12.011 13.154006 -2.643011 4.862548 |
|
3 C 6.0000 0 12.011 13.159799 -2.877715 1.993687 |
|
4 C 6.0000 0 12.011 15.154622 -1.126341 0.863762 |
|
5 C 6.0000 0 12.011 17.620387 -1.017041 2.300057 |
|
6 C 6.0000 0 12.011 19.656432 0.249180 1.224156 |
|
7 C 6.0000 0 12.011 19.391395 1.506081 -1.309221 |
|
8 C 6.0000 0 12.011 21.254155 3.679433 -1.563507 |
|
9 C 6.0000 0 12.011 23.933708 2.712903 -1.191046 |
|
10 C 6.0000 0 12.011 24.204561 1.424525 1.329336 |
|
11 C 6.0000 0 12.011 26.511502 1.286649 2.504847 |
|
12 C 6.0000 0 12.011 28.848921 2.397728 1.314404 |
|
13 C 6.0000 0 12.011 31.252020 1.076634 2.198204 |
|
14 C 6.0000 0 12.011 31.344975 0.908799 5.020523 |
|
15 C 6.0000 0 12.011 33.547288 1.185079 6.364099 |
|
16 C 6.0000 0 12.011 33.563708 0.911233 8.990163 |
|
17 C 6.0000 0 12.011 31.420700 0.181869 10.258641 |
|
18 C 6.0000 0 12.011 31.345894 -0.046246 13.084422 |
|
19 C 6.0000 0 12.011 29.680884 -2.255504 13.889254 |
|
20 C 6.0000 0 12.011 27.127160 -2.130025 12.659594 |
|
21 C 6.0000 0 12.011 25.016813 -2.990388 13.842683 |
|
22 C 6.0000 0 12.011 22.640461 -3.107139 12.596522 |
|
23 C 6.0000 0 12.011 20.474218 -3.923828 13.824571 |
|
24 C 6.0000 0 12.011 18.171632 -4.139463 12.552320 |
|
25 C 6.0000 0 12.011 15.941861 -4.968869 13.772163 |
|
26 C 6.0000 0 12.011 13.736014 -5.220730 12.468484 |
|
27 C 6.0000 0 12.011 13.624407 -4.690848 9.857335 |
|
28 C 6.0000 0 12.011 15.776957 -3.875559 8.619009 |
|
29 C 6.0000 0 12.011 18.064653 -3.559049 9.926423 |
|
30 C 6.0000 0 12.011 20.240711 -2.646170 8.666869 |
|
31 C 6.0000 0 12.011 20.079993 -1.819131 6.080162 |
|
32 C 6.0000 0 12.011 17.842575 -2.075101 4.711623 |
|
33 C 6.0000 0 12.011 15.711308 -3.602458 5.798155 |
|
34 C 6.0000 0 12.011 22.212475 -0.688850 4.931597 |
|
35 C 6.0000 0 12.011 22.013088 0.336350 2.469666 |
|
36 C 6.0000 0 12.011 24.555662 -0.606374 6.226732 |
|
37 C 6.0000 0 12.011 26.721996 0.267170 4.978824 |
|
38 C 6.0000 0 12.011 29.087141 0.300850 6.291824 |
|
39 C 6.0000 0 12.011 29.169769 -0.247677 8.896345 |
|
40 C 6.0000 0 12.011 26.977588 -1.232649 10.123252 |
|
41 C 6.0000 0 12.011 24.706387 -1.431171 8.788513 |
|
42 C 6.0000 0 12.011 22.511333 -2.397729 9.998281 |
|
43 H 1.0000 0 1.008 9.754486 -5.969309 9.361778 |
|
44 H 1.0000 0 1.008 9.293720 -4.236802 5.080464 |
|
45 H 1.0000 0 1.008 12.954085 -0.632991 5.363733 |
|
46 H 1.0000 0 1.008 11.309281 -2.392977 1.216750 |
|
47 H 1.0000 0 1.008 13.561409 -4.837694 1.481063 |
|
48 H 1.0000 0 1.008 14.379532 0.794233 0.807375 |
|
49 H 1.0000 0 1.008 15.520890 -1.695376 -1.087223 |
|
50 H 1.0000 0 1.008 17.476340 2.224985 -1.558368 |
|
51 H 1.0000 0 1.008 19.737736 0.118342 -2.807085 |
|
52 H 1.0000 0 1.008 21.068404 4.565201 -3.418220 |
|
53 H 1.0000 0 1.008 20.837293 5.103675 -0.127710 |
|
54 H 1.0000 0 1.008 24.398618 1.375289 -2.702386 |
|
55 H 1.0000 0 1.008 25.245178 4.297578 -1.322811 |
|
56 H 1.0000 0 1.008 28.949874 4.403763 1.824929 |
|
57 H 1.0000 0 1.008 28.747306 2.270727 -0.739533 |
|
58 H 1.0000 0 1.008 31.278025 -0.849084 1.434890 |
|
59 H 1.0000 0 1.008 32.913570 2.060955 1.471679 |
|
60 H 1.0000 0 1.008 35.283129 1.643185 5.389663 |
|
61 H 1.0000 0 1.008 35.292724 1.248842 10.024238 |
|
62 H 1.0000 0 1.008 30.560489 1.708223 13.857004 |
|
63 H 1.0000 0 1.008 33.252302 -0.266700 13.841800 |
|
64 H 1.0000 0 1.008 30.584634 -4.024984 13.301378 |
|
65 H 1.0000 0 1.008 29.486369 -2.305261 15.942644 |
|
66 H 1.0000 0 1.008 25.119811 -3.655193 15.772815 |
|
67 H 1.0000 0 1.008 20.567413 -4.416041 15.805545 |
|
68 H 1.0000 0 1.008 16.029778 -5.410573 15.764229 |
|
69 H 1.0000 0 1.008 12.038414 -5.850457 13.414476 |
|
70 H 1.0000 0 1.008 15.938445 -5.545446 5.055580 |
|
|
|
----------------------------------------------------------- |
|
| ===================== | |
|
| x T B | |
|
| ===================== | |
|
| S. Grimme | |
|
| Mulliken Center for Theoretical Chemistry | |
|
| University of Bonn | |
|
| Aditya W. Sakti | |
|
| Departemen Kimia | |
|
| Universitas Pertamina | |
|
----------------------------------------------------------- |
|
|
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 |
|
|
|
xtb is free software: you can redistribute it and/or modify it under |
|
the terms of the GNU Lesser General Public License as published by |
|
the Free Software Foundation, either version 3 of the License, or |
|
(at your option) any later version. |
|
|
|
xtb is distributed in the hope that it will be useful, |
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
|
GNU Lesser General Public License for more details. |
|
|
|
Cite this work as: |
|
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, |
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J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, |
|
e01493. DOI: 10.1002/wcms.1493 |
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|
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for GFN2-xTB: |
|
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, |
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15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 |
|
for GFN1-xTB: |
|
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, |
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13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 |
|
for GFN0-xTB: |
|
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. |
|
DOI: 10.26434/chemrxiv.8326202.v1 |
|
for GFN-FF: |
|
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. |
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DOI: 10.1002/anie.202004239 |
|
|
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for ALPB and GBSA implicit solvation: |
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., |
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2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 |
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|
|
for DFT-D4: |
|
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, |
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147, 034112. DOI: 10.1063/1.4993215 |
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* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, |
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C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. |
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DOI: 10.1063/1.5090222 |
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* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. |
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2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A |
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|
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for sTDA-xTB: |
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* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. |
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DOI: 10.1063/1.4959605 |
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|
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in the mass-spec context: |
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* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. |
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DOI: 10.1039/c7sc00601b |
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* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. |
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DOI: 10.1021/acsomega.9b02011 |
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|
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for metadynamics refer to: |
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* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 |
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DOI: 10.1021/acs.jctc.9b00143 |
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|
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for SPH calculations refer to: |
|
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 |
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DOI: 10.1021/acs.jctc.0c01306 |
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|
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with help from (in alphabetical order) |
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P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher |
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M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman |
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C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer |
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J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher |
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M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber |
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|
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* started run on 2022/08/04 at 09:42:08.700 |
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|
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------------------------------------------------- |
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| Calculation Setup | |
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------------------------------------------------- |
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|
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program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 |
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hostname : compute |
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calculation namespace : cmmd |
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coordinate file : cmmd_XTB.xyz |
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number of atoms : 71 |
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number of electrons : 200 |
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charge : 0 |
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spin : 0.0 |
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first test random number : 0.72065597902764 |
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|
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ID Z sym. atoms |
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1 6 C 1-43 |
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2 1 H 44-71 |
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|
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------------------------------------------------- |
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| G F N 2 - x T B | |
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------------------------------------------------- |
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|
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Reference 10.1021/acs.jctc.8b01176 |
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* Hamiltonian: |
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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 |
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zeta-weighting 0.500000 |
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* Dispersion: |
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s8 2.700000 |
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a1 0.520000 |
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a2 5.000000 |
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s9 5.000000 |
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* Repulsion: |
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kExp 1.500000 1.000000 |
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rExp 1.000000 |
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* Coulomb: |
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alpha 2.000000 |
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third order shell-resolved |
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anisotropic true |
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a3 3.000000 |
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a5 4.000000 |
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cn-shift 1.200000 |
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cn-exp 4.000000 |
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max-rad 5.000000 |
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|
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q/qsh data taken from xtbrestart |
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CAMM data taken from xtbrestart |
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|
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................................................... |
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: SETUP : |
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:.................................................: |
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: # basis functions 200 : |
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: # atomic orbitals 200 : |
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: # shells 114 : |
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: # electrons 200 : |
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: max. iterations 250 : |
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: Hamiltonian GFN2-xTB : |
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: restarted? true : |
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: GBSA solvation false : |
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: PC potential false : |
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: electronic temp. 300.0000000 K : |
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: accuracy 1.0000000 : |
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: -> integral cutoff 0.2500000E+02 : |
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: -> integral neglect 0.1000000E-07 : |
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: -> SCF convergence 0.1000000E-05 Eh : |
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: -> wf. convergence 0.1000000E-03 e : |
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: Broyden damping 0.4000000 : |
|
................................................... |
|
|
|
iter E dE RMSdq gap omega full diag |
|
1 -108.5169627 -0.108517E+03 0.787E-03 1.50 0.0 T |
|
2 -108.5169627 -0.702879E-08 0.463E-03 1.50 2.6 T |
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3 -108.5169627 0.678419E-08 0.354E-04 1.50 33.5 T |
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4 -108.5169627 -0.964818E-08 0.102E-04 1.50 115.9 T |
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|
|
*** convergence criteria satisfied after 4 iterations *** |
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|
|
# Occupation Energy/Eh Energy/eV |
|
------------------------------------------------------------- |
|
1 2.0000 -0.6501460 -17.6914 |
|
... ... ... ... |
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94 2.0000 -0.3842305 -10.4554 |
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95 2.0000 -0.3828647 -10.4183 |
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96 2.0000 -0.3815512 -10.3825 |
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97 2.0000 -0.3744993 -10.1906 |
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98 2.0000 -0.3672859 -9.9944 |
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99 2.0000 -0.3631443 -9.8817 |
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100 2.0000 -0.3346838 -9.1072 (HOMO) |
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101 -0.2793910 -7.6026 (LUMO) |
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102 -0.2452343 -6.6732 |
|
103 -0.2396608 -6.5215 |
|
104 -0.2283400 -6.2134 |
|
105 -0.2188262 -5.9546 |
|
... ... ... |
|
200 0.7626313 20.7523 |
|
------------------------------------------------------------- |
|
HL-Gap 0.0552928 Eh 1.5046 eV |
|
Fermi-level -0.3070374 Eh -8.3549 eV |
|
|
|
SCC (total) 0 d, 0 h, 0 min, 0.125 sec |
|
SCC setup ... 0 min, 0.001 sec ( 0.498%) |
|
Dispersion ... 0 min, 0.002 sec ( 1.217%) |
|
classical contributions ... 0 min, 0.000 sec ( 0.286%) |
|
integral evaluation ... 0 min, 0.021 sec ( 17.142%) |
|
iterations ... 0 min, 0.028 sec ( 22.067%) |
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molecular gradient ... 0 min, 0.073 sec ( 58.139%) |
|
printout ... 0 min, 0.001 sec ( 0.638%) |
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|
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: SUMMARY :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
:: total energy -106.584609849900 Eh :: |
|
:: gradient norm 0.000260773282 Eh/a0 :: |
|
:: HOMO-LUMO gap 1.504593603048 eV :: |
|
::.................................................:: |
|
:: SCC energy -108.516962702796 Eh :: |
|
:: -> isotropic ES 0.005510335123 Eh :: |
|
:: -> anisotropic ES 0.011793649359 Eh :: |
|
:: -> anisotropic XC 0.046783241929 Eh :: |
|
:: -> dispersion -0.113170325601 Eh :: |
|
:: repulsion energy 1.932595976255 Eh :: |
|
:: add. restraining 0.000000000000 Eh :: |
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:: total charge -0.000000000000 e :: |
|
::::::::::::::::::::::::::::::::::::::::::::::::::::: |
|
|
|
|
|
Property printout bound to 'properties.out' |
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|
|
------------------------------------------------- |
|
| TOTAL ENERGY -106.584609849900 Eh | |
|
| GRADIENT NORM 0.000260773282 Eh/α | |
|
| HOMO-LUMO GAP 1.504593603048 eV | |
|
------------------------------------------------- |
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|
|
------------------------------------------------------------------------ |
|
* finished run on 2022/08/04 at 09:42:08.855 |
|
------------------------------------------------------------------------ |
|
total: |
|
* wall-time: 0 d, 0 h, 0 min, 0.155 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.154 sec |
|
* ratio c/w: 0.996 speedup |
|
SCF: |
|
* wall-time: 0 d, 0 h, 0 min, 0.125 sec |
|
* cpu-time: 0 d, 0 h, 0 min, 0.125 sec |
|
* ratio c/w: 0.995 speedup |
|
|
|
|
|
------------------------- -------------------- |
|
FINAL SINGLE POINT ENERGY -106.584609849900 |
|
------------------------- -------------------- |
|
|
|
*** OPTIMIZATION RUN DONE *** |
|
|
|
Timings for individual modules: |
|
|
|
Sum of individual times ... 44.501 sec (= 0.742 min) |
|
Geometry relaxation ... 30.552 sec (= 0.509 min) 68.7 % |
|
XTB module ... 13.950 sec (= 0.232 min) 31.3 % |
|
****ORCA TERMINATED NORMALLY**** |
|
TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 761 msec
|