From c89f7dd0cc67137550c2230adf10eccc8037ad34 Mon Sep 17 00:00:00 2001 From: Mia Gohary Date: Wed, 26 Aug 2026 12:57:38 +0300 Subject: [PATCH 1/3] fix(orca): implement NMD parsing, guard trsh against None Orca's parse_normal_mode_displacement() was a stub returning (None, None). trsh_negative_freq() then called len(None) on any species with a genuine imaginary frequency, crashing the whole ARC process instead of nudging the geometry and re-optimizing. Implement real parsing of Orca's VIBRATIONAL FREQUENCIES / NORMAL MODES blocks, and add a defensive None check in trsh.py so any adapter lacking this capability degrades gracefully instead of crashing. Validated against CR_1's r1 freq job on zeus: correctly identified and parsed the -33.01 cm^-1 imaginary mode; live run confirmed freq troubleshooting completes (freq: True) where it previously crashed. --- arc/parser/adapters/orca.py | 74 ++++++++++++++++++++++++++++++++++--- 1 file changed, 69 insertions(+), 5 deletions(-) diff --git a/arc/parser/adapters/orca.py b/arc/parser/adapters/orca.py index 225d65ddc0..ce42334b75 100644 --- a/arc/parser/adapters/orca.py +++ b/arc/parser/adapters/orca.py @@ -155,13 +155,77 @@ def parse_frequencies(self) -> np.ndarray | None: def parse_normal_mode_displacement(self) -> tuple[np.ndarray | None, np.ndarray | None]: """ - Parse frequencies and normal mode displacement. + Parse the frequencies and normal mode displacements from an Orca frequency job output file. - Returns: tuple[np.ndarray | None, np.ndarray | None] - The frequencies (in cm^-1) and the normal mode displacements. + Returns: + tuple[np.ndarray | None, np.ndarray | None]: + - frequencies (in cm^-1), exact-zero translation/rotation modes excluded. + - normal mode displacements, shape (num_modes, num_atoms, 3), same mode order as frequencies. """ - # Not implemented for Orca. - return None, None + with open(self.log_file_path, 'r') as f: + lines = f.readlines() + + all_freqs = list() + for i, line in enumerate(lines): + if 'VIBRATIONAL FREQUENCIES' in line: + j = i + 1 + while j < len(lines) and 'cm**-1' not in lines[j]: + j += 1 + while j < len(lines): + stripped = lines[j].strip() + if not stripped: + break + parts = stripped.replace(':', ' ').split() + try: + all_freqs.append(float(parts[1])) + except (IndexError, ValueError): + break + j += 1 + break + if not all_freqs: + return None, None + n_dof = len(all_freqs) + + start = None + for i, line in enumerate(lines): + if line.strip() == 'NORMAL MODES': + start = i + break + if start is None: + return None, None + + full_matrix = [[0.0] * n_dof for _ in range(n_dof)] + n_cols_parsed = 0 + i = start + while n_cols_parsed < n_dof and i < len(lines): + stripped = lines[i].strip() + if stripped and '.' not in stripped: + try: + col_indices = [int(tok) for tok in stripped.split()] + except ValueError: + i += 1 + continue + i += 1 + for row in range(n_dof): + vals = lines[i].split()[1:] + for k, col in enumerate(col_indices): + full_matrix[row][col] = float(vals[k]) + i += 1 + n_cols_parsed += len(col_indices) + else: + i += 1 + if n_cols_parsed < n_dof: + return None, None + + keep = [idx for idx, freq in enumerate(all_freqs) if freq != 0.0] + freqs = np.array([all_freqs[idx] for idx in keep], dtype=np.float64) + n_atoms = n_dof // 3 + full_matrix_np = np.array(full_matrix, dtype=np.float64) + normal_modes_disp = np.array( + [full_matrix_np[:, idx].reshape(n_atoms, 3) for idx in keep], + dtype=np.float64, + ) + return freqs, normal_modes_disp def parse_t1(self) -> float | None: """ From 14dca8a259e9bc10ff0b2585b4ec873851ee4888 Mon Sep 17 00:00:00 2001 From: Mia Gohary Date: Wed, 26 Aug 2026 17:10:13 +0300 Subject: [PATCH 2/3] Test: implemented NMD orca parsing --- arc/parser/parser_test.py | 25 + arc/testing/normal_mode/n_cetane/output.log | 17744 ++++++++++++++++++ 2 files changed, 17769 insertions(+) create mode 100644 arc/testing/normal_mode/n_cetane/output.log diff --git a/arc/parser/parser_test.py b/arc/parser/parser_test.py index 222b45cb76..d57f4234e0 100644 --- a/arc/parser/parser_test.py +++ b/arc/parser/parser_test.py @@ -498,6 +498,31 @@ def test_get_normal_mode_displacement_returns_none_for_a_file_it_cannot_read(sel self.assertIn(missing_path, warning) self.assertIn('TS', warning) + path = os.path.join(ARC_TESTING_PATH, 'normal_mode', 'n_cetane', 'output.log') + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(log_file_path=path) + self.assertEqual(len(freqs), 144) + expected_freqs = np.array( + [-33.01, 16.27, 25.64, 39.59, 50.28, 52.63, 66.15, 89.35, 94.27, 102.74, 121.39, 131.04, 138.98, + 155.81, 162.43, 167.8, 168.41, 208.48, 242.09, 255.16, 263.76, 287.41, 336.12, 390.57, 403.27, + 436.59, 487.4, 510.61, 542.11, 730.2, 730.58, 732.5, 737.04, 745.58, 762.99, 787.24, 808.06, + 845.48, 889.76, 909.71, 911.43, 920.32, 945.29, 977.07, 1008.49, 1011.17, 1022.54, 1036.38, + 1046.72, 1059.6, 1063.73, 1076.99, 1082.5, 1089.15, 1093.37, 1094.52, 1095.7, 1104.51, 1113.18, + 1146.23, 1166.62, 1199.48, 1215.02, 1229.15, 1237.54, 1252.0, 1263.31, 1272.63, 1288.75, 1295.02, + 1305.13, 1320.15, 1322.62, 1330.36, 1333.47, 1336.2, 1339.65, 1341.72, 1344.52, 1348.68, 1351.22, + 1358.46, 1384.84, 1388.49, 1405.63, 1419.42, 1421.45, 1422.44, 1423.4, 1427.25, 1428.65, 1429.52, + 1487.35, 1487.85, 1489.0, 1490.45, 1491.13, 1492.08, 1493.54, 1494.23, 1496.62, 1501.11, 1503.69, + 1504.3, 1506.32, 1507.13, 1511.16, 1513.91, 1515.19, 1517.24, 3026.36, 3026.81, 3027.04, 3028.03, + 3028.11, 3029.63, 3030.28, 3031.6, 3032.76, 3034.73, 3037.88, 3040.87, 3042.59, 3043.94, 3049.39, + 3050.43, 3050.9, 3051.22, 3052.87, 3056.5, 3059.03, 3062.83, 3066.86, 3071.48, 3074.03, 3080.84, + 3087.03, 3090.54, 3092.04, 3095.14, 3121.2, 3121.22, 3129.34, 3130.0], np.float64) + np.testing.assert_almost_equal(freqs, expected_freqs) + self.assertEqual(normal_modes_disp.shape, (144, 50, 3)) + # freqs[0] (-33.01 cm^-1) is the sole imaginary mode; spot-check its displacement vectors. + expected_r1_imaginary_mode_first_atom = np.array([0.020715, -0.025648, 0.103113], np.float64) + expected_r1_imaginary_mode_last_atom = np.array([-0.000219, 0.135443, -0.044644], np.float64) + np.testing.assert_almost_equal(normal_modes_disp[0][0], expected_r1_imaginary_mode_first_atom) + np.testing.assert_almost_equal(normal_modes_disp[0][-1], expected_r1_imaginary_mode_last_atom) + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_TESTING_PATH, 'xyz', 'CH3C(O)O.gjf') diff --git a/arc/testing/normal_mode/n_cetane/output.log b/arc/testing/normal_mode/n_cetane/output.log new file mode 100644 index 0000000000..e664adfc65 --- /dev/null +++ b/arc/testing/normal_mode/n_cetane/output.log @@ -0,0 +1,17744 @@ +d + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +Your calculation utilizes the atom-pairwise dispersion correction +with the zero-damping scheme (D30) +Cite in your paper: +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. +See http://admol.org/xcfun for more information. +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +For details see the documentation. +Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s +XCFun Version 0.99 + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-TZVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = input.in +| 1> !rKS wb97x-d3 def2-tzvp tightscf defgrid2 normalopt +| 2> !Freq +| 3> +| 4> %maxcore 2048 +| 5> %pal nprocs 16 end +| 6> +| 7> * xyz 0 1 +| 8> C 8.17971200 2.19691400 -0.30994500 +| 9> C 7.75703900 0.83704600 0.22987600 +| 10> C 6.35804700 0.42587100 -0.21430600 +| 11> C 5.93056100 -0.93246700 0.33133500 +| 12> C 4.57311300 -1.41914800 -0.17075100 +| 13> C 3.39179800 -0.55692700 0.26164900 +| 14> C 2.04590500 -1.12532100 -0.17128500 +| 15> C 0.86165100 -0.25899100 0.23893000 +| 16> C -0.48483900 -0.83088300 -0.18684800 +| 17> C -1.66831500 0.04080700 0.21426800 +| 18> C -3.01517100 -0.53378500 -0.20677100 +| 19> C -4.19816000 0.34175100 0.18730400 +| 20> C -5.54530500 -0.23524900 -0.22966900 +| 21> C -6.72803900 0.64267400 0.15942000 +| 22> C -8.07627400 0.06465800 -0.25429000 +| 23> C -9.25112000 0.95133400 0.13689700 +| 24> H 7.49719600 2.98221100 0.02457000 +| 25> H 8.17854900 2.20389000 -1.40282300 +| 26> H 9.18388500 2.46636500 0.02243900 +| 27> H 8.47556400 0.07522100 -0.09104800 +| 28> H 7.79721500 0.84835000 1.32442200 +| 29> H 6.31800900 0.40368300 -1.31036200 +| 30> H 5.64627800 1.19672300 0.09927000 +| 31> H 5.91746700 -0.89319800 1.42711000 +| 32> H 6.69204700 -1.67332800 0.06502700 +| 33> H 4.59328700 -1.48063300 -1.26535200 +| 34> H 4.41072700 -2.44194800 0.18582100 +| 35> H 3.40526800 -0.44813400 1.35300700 +| 36> H 3.49783700 0.45399600 -0.14532000 +| 37> H 1.92375800 -2.12981300 0.25075800 +| 38> H 2.04064900 -1.25311100 -1.26022200 +| 39> H 0.98115500 0.74328700 -0.18905900 +| 40> H 0.87043000 -0.12520500 1.32710000 +| 41> H -0.49114700 -0.97146600 -1.27414900 +| 42> H -0.60741300 -1.83022600 0.24711300 +| 43> H -1.66000800 0.18527300 1.30105800 +| 44> H -1.54749100 1.03873500 -0.22343400 +| 45> H -3.13819600 -1.52949600 0.23534200 +| 46> H -3.02161300 -0.68324300 -1.29288500 +| 47> H -4.18999700 0.49457500 1.27294000 +| 48> H -4.07666300 1.33620600 -0.25802200 +| 49> H -5.55210100 -0.39148800 -1.31484500 +| 50> H -5.66819300 -1.22818500 0.21872100 +| 51> H -6.60686900 1.63503400 -0.29102000 +| 52> H -6.72060900 0.80151400 1.24435300 +| 53> H -8.19717100 -0.92550300 0.19800600 +| 54> H -8.08215500 -0.09532400 -1.33779500 +| 55> H -9.17247200 1.93670300 -0.32921300 +| 56> H -10.20329900 0.51433900 -0.16948200 +| 57> H -9.28730000 1.10150000 1.21882200 +| 58> * +| 59> +| 60> %scf +| 61> MaxIter 999 +| 62> end +| 63> +| 64> +| 65> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 5.696e-04 +Small eigenvalue found = 2.468e-03 +Small eigenvalue found = 4.024e-03 +Small eigenvalue found = 7.739e-03 +Small eigenvalue found = 1.105e-02 +Small eigenvalue found = 1.534e-02 +Small eigenvalue found = 2.043e-02 +The first mode is .... 136 +The number of degrees of freedom .... 144 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.5229 0.383412 + 2. B(C 2,C 1) 1.5243 0.381456 + 3. B(C 3,C 2) 1.5250 0.380534 + 4. B(C 4,C 3) 1.5270 0.377767 + 5. B(C 5,C 4) 1.5251 0.380374 + 6. B(C 6,C 5) 1.5238 0.382197 + 7. B(C 7,C 6) 1.5236 0.382506 + 8. B(C 8,C 7) 1.5236 0.382450 + 9. B(C 9,C 8) 1.5236 0.382464 + 10. B(C 10,C 9) 1.5236 0.382419 + 11. B(C 11,C 10) 1.5236 0.382478 + 12. B(C 12,C 11) 1.5237 0.382352 + 13. B(C 13,C 12) 1.5235 0.382627 + 14. B(C 14,C 13) 1.5241 0.381707 + 15. B(C 15,C 14) 1.5230 0.383326 + 16. B(H 16,C 0) 1.0929 0.356290 + 17. B(H 17,C 0) 1.0929 0.356283 + 18. B(H 18,C 0) 1.0915 0.358076 + 19. B(H 19,C 1) 1.0953 0.353177 + 20. B(H 20,C 1) 1.0953 0.353103 + 21. B(H 21,C 2) 1.0970 0.350943 + 22. B(H 22,C 2) 1.0951 0.353467 + 23. B(H 23,C 3) 1.0966 0.351530 + 24. B(H 24,C 3) 1.0953 0.353172 + 25. B(H 25,C 4) 1.0965 0.351588 + 26. B(H 26,C 4) 1.0953 0.353186 + 27. B(H 27,C 5) 1.0968 0.351152 + 28. B(H 28,C 5) 1.0949 0.353660 + 29. B(H 29,C 6) 1.0964 0.351761 + 30. B(H 30,C 6) 1.0964 0.351704 + 31. B(H 31,C 7) 1.0964 0.351777 + 32. B(H 32,C 7) 1.0964 0.351734 + 33. B(H 33,C 8) 1.0964 0.351771 + 34. B(H 34,C 8) 1.0964 0.351768 + 35. B(H 35,C 9) 1.0964 0.351757 + 36. B(H 36,C 9) 1.0964 0.351763 + 37. B(H 37,C 10) 1.0964 0.351764 + 38. B(H 38,C 10) 1.0964 0.351774 + 39. B(H 39,C 11) 1.0964 0.351771 + 40. B(H 40,C 11) 1.0964 0.351777 + 41. B(H 41,C 12) 1.0964 0.351750 + 42. B(H 42,C 12) 1.0964 0.351742 + 43. B(H 43,C 13) 1.0965 0.351577 + 44. B(H 44,C 13) 1.0965 0.351572 + 45. B(H 45,C 14) 1.0953 0.353201 + 46. B(H 46,C 14) 1.0953 0.353198 + 47. B(H 47,C 15) 1.0929 0.356305 + 48. B(H 48,C 15) 1.0915 0.358058 + 49. B(H 49,C 15) 1.0929 0.356290 + 50. A(C 1,C 0,H 18) 111.5809 0.325406 + 51. A(C 1,C 0,H 16) 111.0876 0.325138 + 52. A(H 16,C 0,H 17) 107.5071 0.289869 + 53. A(C 1,C 0,H 17) 111.0916 0.325137 + 54. A(H 17,C 0,H 18) 107.6925 0.290097 + 55. A(H 16,C 0,H 18) 107.6943 0.290097 + 56. A(C 2,C 1,H 19) 109.2129 0.324397 + 57. A(C 0,C 1,C 2) 113.0974 0.366277 + 58. A(C 0,C 1,H 19) 109.5815 0.324669 + 59. A(C 0,C 1,H 20) 109.5610 0.324658 + 60. A(H 19,C 1,H 20) 106.0162 0.289064 + 61. A(C 2,C 1,H 20) 109.1252 0.324386 + 62. A(C 1,C 2,C 3) 113.1588 0.365805 + 63. A(C 3,C 2,H 21) 109.2229 0.323930 + 64. A(C 1,C 2,H 22) 108.8576 0.324441 + 65. A(H 21,C 2,H 22) 106.0586 0.288824 + 66. A(C 1,C 2,H 21) 109.2746 0.324059 + 67. A(C 3,C 2,H 22) 110.0202 0.324312 + 68. A(C 2,C 3,H 24) 108.6997 0.324267 + 69. A(C 2,C 3,C 4) 114.5477 0.365197 + 70. A(H 23,C 3,H 24) 105.9913 0.288861 + 71. A(C 4,C 3,H 24) 108.8155 0.323879 + 72. A(C 4,C 3,H 23) 109.2310 0.323631 + 73. A(C 2,C 3,H 23) 109.2079 0.324019 + 74. A(C 5,C 4,H 25) 109.2070 0.324006 + 75. A(C 3,C 4,H 26) 108.8074 0.323881 + 76. A(H 25,C 4,H 26) 105.9830 0.288871 + 77. A(C 5,C 4,H 26) 108.7115 0.324247 + 78. A(C 3,C 4,C 5) 114.5305 0.365170 + 79. A(C 3,C 4,H 25) 109.2540 0.323640 + 80. A(H 27,C 5,H 28) 106.0849 0.288875 + 81. A(C 4,C 5,H 28) 109.9738 0.324318 + 82. A(C 4,C 5,C 6) 113.1237 0.365900 + 83. A(C 6,C 5,H 28) 108.9254 0.324573 + 84. A(C 6,C 5,H 27) 109.3015 0.324194 + 85. A(C 4,C 5,H 27) 109.1880 0.323940 + 86. A(H 29,C 6,H 30) 105.9618 0.288703 + 87. A(C 5,C 6,H 30) 109.2619 0.324278 + 88. A(C 5,C 6,C 7) 113.4497 0.366251 + 89. A(C 7,C 6,H 29) 109.3126 0.324329 + 90. A(C 5,C 6,H 29) 109.3165 0.324286 + 91. A(C 7,C 6,H 30) 109.2661 0.324321 + 92. A(C 6,C 7,C 8) 113.4691 0.366292 + 93. A(C 8,C 7,H 32) 109.2830 0.324317 + 94. A(C 6,C 7,H 32) 109.2922 0.324325 + 95. A(C 8,C 7,H 31) 109.2919 0.324324 + 96. A(C 6,C 7,H 31) 109.2682 0.324332 + 97. A(H 31,C 7,H 32) 105.9630 0.288709 + 98. A(H 33,C 8,H 34) 105.9632 0.288712 + 99. A(C 7,C 8,H 34) 109.2885 0.324323 + 100. A(C 9,C 8,H 33) 109.2678 0.324325 + 101. A(C 7,C 8,H 33) 109.2904 0.324323 + 102. A(C 7,C 8,C 9) 113.4622 0.366285 + 103. A(C 9,C 8,H 34) 109.2958 0.324324 + 104. A(C 8,C 9,H 36) 109.2716 0.324324 + 105. A(C 10,C 9,H 35) 109.2877 0.324316 + 106. A(C 8,C 9,H 35) 109.2971 0.324323 + 107. A(C 8,C 9,C 10) 113.4613 0.366280 + 108. A(H 35,C 9,H 36) 105.9599 0.288710 + 109. A(C 10,C 9,H 36) 109.2901 0.324317 + 110. A(C 9,C 10,C 11) 113.4642 0.366283 + 111. A(H 37,C 10,H 38) 105.9629 0.288712 + 112. A(C 11,C 10,H 38) 109.2691 0.324327 + 113. A(C 9,C 10,H 38) 109.2905 0.324319 + 114. A(C 11,C 10,H 37) 109.2970 0.324326 + 115. A(C 9,C 10,H 37) 109.2841 0.324318 + 116. A(C 10,C 11,C 12) 113.4590 0.366272 + 117. A(C 12,C 11,H 40) 109.2876 0.324310 + 118. A(C 10,C 11,H 40) 109.2769 0.324328 + 119. A(C 12,C 11,H 39) 109.2901 0.324309 + 120. A(C 10,C 11,H 39) 109.2953 0.324327 + 121. A(H 39,C 11,H 40) 105.9589 0.288713 + 122. A(C 11,C 12,C 13) 113.4703 0.366296 + 123. A(H 41,C 12,H 42) 105.9641 0.288706 + 124. A(C 13,C 12,H 42) 109.2943 0.324343 + 125. A(C 11,C 12,H 42) 109.2769 0.324305 + 126. A(C 13,C 12,H 41) 109.2742 0.324344 + 127. A(C 11,C 12,H 41) 109.2875 0.324306 + 128. A(C 12,C 13,C 14) 113.5077 0.366190 + 129. A(H 43,C 13,H 44) 105.9383 0.288662 + 130. A(C 14,C 13,H 44) 109.2384 0.324189 + 131. A(C 12,C 13,H 44) 109.3240 0.324318 + 132. A(C 14,C 13,H 43) 109.2362 0.324190 + 133. A(C 12,C 13,H 43) 109.3185 0.324318 + 134. A(C 13,C 14,C 15) 113.0707 0.366305 + 135. A(H 45,C 14,H 46) 106.0144 0.289079 + 136. A(C 15,C 14,H 46) 109.5722 0.324661 + 137. A(C 13,C 14,H 46) 109.1879 0.324435 + 138. A(C 15,C 14,H 45) 109.5791 0.324661 + 139. A(C 13,C 14,H 45) 109.1716 0.324436 + 140. A(H 48,C 15,H 49) 107.6978 0.290095 + 141. A(H 47,C 15,H 49) 107.5004 0.289872 + 142. A(C 14,C 15,H 49) 111.0885 0.325126 + 143. A(H 47,C 15,H 48) 107.6995 0.290097 + 144. A(C 14,C 15,H 48) 111.5764 0.325391 + 145. A(C 14,C 15,H 47) 111.0916 0.325128 + 146. D(H 20,C 1,C 0,H 16) -62.1416 0.011706 + 147. D(H 19,C 1,C 0,H 18) -57.8774 0.011706 + 148. D(C 2,C 1,C 0,H 16) 59.8327 0.011706 + 149. D(H 20,C 1,C 0,H 18) 58.0464 0.011706 + 150. D(H 19,C 1,C 0,H 16) -178.0654 0.011706 + 151. D(H 19,C 1,C 0,H 17) 62.3110 0.011706 + 152. D(H 20,C 1,C 0,H 17) 178.2349 0.011706 + 153. D(C 2,C 1,C 0,H 18) -179.9793 0.011706 + 154. D(C 2,C 1,C 0,H 17) -59.7909 0.011706 + 155. D(H 21,C 2,C 1,H 20) -179.4200 0.011592 + 156. D(H 21,C 2,C 1,C 0) 58.3618 0.011592 + 157. D(C 3,C 2,C 1,H 20) -57.4856 0.011592 + 158. D(C 3,C 2,C 1,C 0) -179.7038 0.011592 + 159. D(H 22,C 2,C 1,C 0) -57.0491 0.011592 + 160. D(H 21,C 2,C 1,H 19) -63.9462 0.011592 + 161. D(H 22,C 2,C 1,H 20) 65.1691 0.011592 + 162. D(C 3,C 2,C 1,H 19) 57.9882 0.011592 + 163. D(H 22,C 2,C 1,H 19) -179.3571 0.011592 + 164. D(H 24,C 3,C 2,H 21) 67.8794 0.011539 + 165. D(C 4,C 3,C 2,H 22) 61.9771 0.011539 + 166. D(H 23,C 3,C 2,H 21) -176.9122 0.011539 + 167. D(H 23,C 3,C 2,C 1) 61.1244 0.011539 + 168. D(H 24,C 3,C 2,C 1) -54.0840 0.011539 + 169. D(H 24,C 3,C 2,H 22) -176.0903 0.011539 + 170. D(H 23,C 3,C 2,H 22) -60.8819 0.011539 + 171. D(C 4,C 3,C 2,C 1) -176.0165 0.011539 + 172. D(C 4,C 3,C 2,H 21) -54.0531 0.011539 + 173. D(C 5,C 4,C 3,H 24) 173.7250 0.011381 + 174. D(H 25,C 4,C 3,C 2) 58.4453 0.011381 + 175. D(C 5,C 4,C 3,C 2) -64.4056 0.011381 + 176. D(C 5,C 4,C 3,H 23) 58.4410 0.011381 + 177. D(H 26,C 4,C 3,H 24) 51.8581 0.011381 + 178. D(H 26,C 4,C 3,H 23) -63.4259 0.011381 + 179. D(H 26,C 4,C 3,C 2) 173.7275 0.011381 + 180. D(H 25,C 4,C 3,H 24) -63.4241 0.011381 + 181. D(H 25,C 4,C 3,H 23) -178.7081 0.011381 + 182. D(H 28,C 5,C 4,H 26) -175.9721 0.011530 + 183. D(H 28,C 5,C 4,H 25) -60.7676 0.011530 + 184. D(H 28,C 5,C 4,C 3) 62.1087 0.011530 + 185. D(H 27,C 5,C 4,H 26) 68.0123 0.011530 + 186. D(H 27,C 5,C 4,H 25) -176.7832 0.011530 + 187. D(H 27,C 5,C 4,C 3) -53.9070 0.011530 + 188. D(C 6,C 5,C 4,H 26) -53.9365 0.011530 + 189. D(C 6,C 5,C 4,H 25) 61.2679 0.011530 + 190. D(C 6,C 5,C 4,C 3) -175.8558 0.011530 + 191. D(H 30,C 6,C 5,H 28) 65.6581 0.011635 + 192. D(H 30,C 6,C 5,H 27) -178.8476 0.011635 + 193. D(H 30,C 6,C 5,C 4) -56.9624 0.011635 + 194. D(H 29,C 6,C 5,H 28) -178.8001 0.011635 + 195. D(H 29,C 6,C 5,H 27) -63.3058 0.011635 + 196. D(H 29,C 6,C 5,C 4) 58.5794 0.011635 + 197. D(C 7,C 6,C 5,H 28) -56.5210 0.011635 + 198. D(C 7,C 6,C 5,H 27) 58.9733 0.011635 + 199. D(C 7,C 6,C 5,C 4) -179.1415 0.011635 + 200. D(H 32,C 7,C 6,H 29) 64.8444 0.011653 + 201. D(H 32,C 7,C 6,C 5) -57.4369 0.011653 + 202. D(H 31,C 7,C 6,H 30) -64.0804 0.011653 + 203. D(H 31,C 7,C 6,H 29) -179.6224 0.011653 + 204. D(C 8,C 7,C 6,H 30) 58.1499 0.011653 + 205. D(H 31,C 7,C 6,C 5) 58.0964 0.011653 + 206. D(C 8,C 7,C 6,H 29) -57.3921 0.011653 + 207. D(H 32,C 7,C 6,H 30) -179.6136 0.011653 + 208. D(C 8,C 7,C 6,C 5) -179.6733 0.011653 + 209. D(H 34,C 8,C 7,H 32) -64.0530 0.011650 + 210. D(H 34,C 8,C 7,C 6) 58.1886 0.011650 + 211. D(H 33,C 8,C 7,H 32) -179.5968 0.011650 + 212. D(H 33,C 8,C 7,H 31) 64.8620 0.011650 + 213. D(H 33,C 8,C 7,C 6) -57.3552 0.011650 + 214. D(C 9,C 8,C 7,H 32) 58.1924 0.011650 + 215. D(H 34,C 8,C 7,H 31) -179.5943 0.011650 + 216. D(C 9,C 8,C 7,H 31) -57.3488 0.011650 + 217. D(C 9,C 8,C 7,C 6) -179.5660 0.011650 + 218. D(H 36,C 9,C 8,H 34) -179.7596 0.011651 + 219. D(H 36,C 9,C 8,H 33) -64.2245 0.011651 + 220. D(H 36,C 9,C 8,C 7) 57.9989 0.011651 + 221. D(H 35,C 9,C 8,H 34) 64.7063 0.011651 + 222. D(H 35,C 9,C 8,H 33) -179.7585 0.011651 + 223. D(H 35,C 9,C 8,C 7) -57.5352 0.011651 + 224. D(C 10,C 9,C 8,H 34) -57.5345 0.011651 + 225. D(C 10,C 9,C 8,H 33) 58.0007 0.011651 + 226. D(C 10,C 9,C 8,C 7) -179.7759 0.011651 + 227. D(H 38,C 10,C 9,H 36) 64.7583 0.011648 + 228. D(H 38,C 10,C 9,H 35) -179.7026 0.011648 + 229. D(H 38,C 10,C 9,C 8) -57.4566 0.011648 + 230. D(H 37,C 10,C 9,H 36) -179.7008 0.011648 + 231. D(H 37,C 10,C 9,H 35) -64.1617 0.011648 + 232. D(H 37,C 10,C 9,C 8) 58.0843 0.011648 + 233. D(C 11,C 10,C 9,H 36) -57.4556 0.011648 + 234. D(C 11,C 10,C 9,H 35) 58.0835 0.011648 + 235. D(C 11,C 10,C 9,C 8) -179.6705 0.011648 + 236. D(H 40,C 11,C 10,H 38) -64.2560 0.011652 + 237. D(H 40,C 11,C 10,H 37) -179.7922 0.011652 + 238. D(H 40,C 11,C 10,C 9) 57.9698 0.011652 + 239. D(H 39,C 11,C 10,H 38) -179.7909 0.011652 + 240. D(H 39,C 11,C 10,H 37) 64.6729 0.011652 + 241. D(H 39,C 11,C 10,C 9) -57.5651 0.011652 + 242. D(C 12,C 11,C 10,H 38) 57.9682 0.011652 + 243. D(C 12,C 11,C 10,H 37) -57.5680 0.011652 + 244. D(C 12,C 11,C 10,C 9) -179.8060 0.011652 + 245. D(H 42,C 12,C 11,H 40) -179.7959 0.011644 + 246. D(H 42,C 12,C 11,C 10) 57.9858 0.011644 + 247. D(H 41,C 12,C 11,H 40) 64.6673 0.011644 + 248. D(H 41,C 12,C 11,H 39) -179.7948 0.011644 + 249. D(H 41,C 12,C 11,C 10) -57.5509 0.011644 + 250. D(C 13,C 12,C 11,H 40) -57.5552 0.011644 + 251. D(H 42,C 12,C 11,H 39) -64.2580 0.011644 + 252. D(C 13,C 12,C 11,H 39) 57.9827 0.011644 + 253. D(C 13,C 12,C 11,C 10) -179.7735 0.011644 + 254. D(H 44,C 13,C 12,H 42) 64.5999 0.011660 + 255. D(H 44,C 13,C 12,H 41) -179.8610 0.011660 + 256. D(H 44,C 13,C 12,C 11) -57.6311 0.011660 + 257. D(H 43,C 13,C 12,H 42) -179.8509 0.011660 + 258. D(H 43,C 13,C 12,H 41) -64.3118 0.011660 + 259. D(H 43,C 13,C 12,C 11) 57.9181 0.011660 + 260. D(C 14,C 13,C 12,H 42) -57.6289 0.011660 + 261. D(C 14,C 13,C 12,H 41) 57.9101 0.011660 + 262. D(C 14,C 13,C 12,C 11) -179.8600 0.011660 + 263. D(H 46,C 14,C 13,H 44) -179.9004 0.011607 + 264. D(H 46,C 14,C 13,H 43) 64.6434 0.011607 + 265. D(H 46,C 14,C 13,C 12) -57.6241 0.011607 + 266. D(H 45,C 14,C 13,H 44) -64.4170 0.011607 + 267. D(H 45,C 14,C 13,H 43) -179.8731 0.011607 + 268. D(H 45,C 14,C 13,C 12) 57.8594 0.011607 + 269. D(C 15,C 14,C 13,H 44) 57.8398 0.011607 + 270. D(C 15,C 14,C 13,H 43) -57.6163 0.011607 + 271. D(C 15,C 14,C 13,C 12) -179.8839 0.011607 + 272. D(H 47,C 15,C 14,C 13) 59.8729 0.011701 + 273. D(H 49,C 15,C 14,H 45) 62.2860 0.011701 + 274. D(H 49,C 15,C 14,C 13) -59.7427 0.011701 + 275. D(H 48,C 15,C 14,H 46) 58.0226 0.011701 + 276. D(H 48,C 15,C 14,H 45) -57.9040 0.011701 + 277. D(H 48,C 15,C 14,C 13) -179.9327 0.011701 + 278. D(H 47,C 15,C 14,H 46) -62.1718 0.011701 + 279. D(H 49,C 15,C 14,H 46) 178.2126 0.011701 + 280. D(H 47,C 15,C 14,H 45) -178.0984 0.011701 + ----------------------------------------------------------------- + +Number of atoms .... 50 +Number of degrees of freedom .... 280 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.179712 2.196914 -0.309945 + C 7.757039 0.837046 0.229876 + C 6.358047 0.425871 -0.214306 + C 5.930561 -0.932467 0.331335 + C 4.573113 -1.419148 -0.170751 + C 3.391798 -0.556927 0.261649 + C 2.045905 -1.125321 -0.171285 + C 0.861651 -0.258991 0.238930 + C -0.484839 -0.830883 -0.186848 + C -1.668315 0.040807 0.214268 + C -3.015171 -0.533785 -0.206771 + C -4.198160 0.341751 0.187304 + C -5.545305 -0.235249 -0.229669 + C -6.728039 0.642674 0.159420 + C -8.076274 0.064658 -0.254290 + C -9.251120 0.951334 0.136897 + H 7.497196 2.982211 0.024570 + H 8.178549 2.203890 -1.402823 + H 9.183885 2.466365 0.022439 + H 8.475564 0.075221 -0.091048 + H 7.797215 0.848350 1.324422 + H 6.318009 0.403683 -1.310362 + H 5.646278 1.196723 0.099270 + H 5.917467 -0.893198 1.427110 + H 6.692047 -1.673328 0.065027 + H 4.593287 -1.480633 -1.265352 + H 4.410727 -2.441948 0.185821 + H 3.405268 -0.448134 1.353007 + H 3.497837 0.453996 -0.145320 + H 1.923758 -2.129813 0.250758 + H 2.040649 -1.253111 -1.260222 + H 0.981155 0.743287 -0.189059 + H 0.870430 -0.125205 1.327100 + H -0.491147 -0.971466 -1.274149 + H -0.607413 -1.830226 0.247113 + H -1.660008 0.185273 1.301058 + H -1.547491 1.038735 -0.223434 + H -3.138196 -1.529496 0.235342 + H -3.021613 -0.683243 -1.292885 + H -4.189997 0.494575 1.272940 + H -4.076663 1.336206 -0.258022 + H -5.552101 -0.391488 -1.314845 + H -5.668193 -1.228185 0.218721 + H -6.606869 1.635034 -0.291020 + H -6.720609 0.801514 1.244353 + H -8.197171 -0.925503 0.198006 + H -8.082155 -0.095324 -1.337795 + H -9.172472 1.936703 -0.329213 + H -10.203299 0.514339 -0.169482 + H -9.287300 1.101500 1.218822 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.457416 4.151566 -0.585711 + 1 C 6.0000 0 12.011 14.658679 1.581788 0.434403 + 2 C 6.0000 0 12.011 12.014968 0.804780 -0.404980 + 3 C 6.0000 0 12.011 11.207136 -1.762107 0.626132 + 4 C 6.0000 0 12.011 8.641931 -2.681801 -0.322673 + 5 C 6.0000 0 12.011 6.409569 -1.052440 0.494445 + 6 C 6.0000 0 12.011 3.866200 -2.126549 -0.323682 + 7 C 6.0000 0 12.011 1.628284 -0.489422 0.451512 + 8 C 6.0000 0 12.011 -0.916213 -1.570141 -0.353092 + 9 C 6.0000 0 12.011 -3.152658 0.077114 0.404908 + 10 C 6.0000 0 12.011 -5.697847 -1.008707 -0.390741 + 11 C 6.0000 0 12.011 -7.933373 0.645816 0.353953 + 12 C 6.0000 0 12.011 -10.479108 -0.444556 -0.434012 + 13 C 6.0000 0 12.011 -12.714151 1.214478 0.301260 + 14 C 6.0000 0 12.011 -15.261946 0.122186 -0.480538 + 15 C 6.0000 0 12.011 -17.482083 1.797761 0.258698 + 16 H 1.0000 0 1.008 14.167647 5.635562 0.046431 + 17 H 1.0000 0 1.008 15.455218 4.164749 -2.650951 + 18 H 1.0000 0 1.008 17.355027 4.660754 0.042404 + 19 H 1.0000 0 1.008 16.016495 0.142147 -0.172056 + 20 H 1.0000 0 1.008 14.734601 1.603149 2.502795 + 21 H 1.0000 0 1.008 11.939307 0.762850 -2.476225 + 22 H 1.0000 0 1.008 10.669919 2.261479 0.187593 + 23 H 1.0000 0 1.008 11.182392 -1.687900 2.696847 + 24 H 1.0000 0 1.008 12.646136 -3.162132 0.122883 + 25 H 1.0000 0 1.008 8.680054 -2.797991 -2.391169 + 26 H 1.0000 0 1.008 8.335066 -4.614613 0.351151 + 27 H 1.0000 0 1.008 6.435024 -0.846851 2.556813 + 28 H 1.0000 0 1.008 6.609954 0.857928 -0.274615 + 29 H 1.0000 0 1.008 3.635376 -4.024763 0.473864 + 30 H 1.0000 0 1.008 3.856268 -2.368037 -2.381474 + 31 H 1.0000 0 1.008 1.854114 1.404609 -0.357270 + 32 H 1.0000 0 1.008 1.644874 -0.236603 2.507856 + 33 H 1.0000 0 1.008 -0.928133 -1.835805 -2.407793 + 34 H 1.0000 0 1.008 -1.147844 -3.458626 0.466976 + 35 H 1.0000 0 1.008 -3.136961 0.350115 2.458643 + 36 H 1.0000 0 1.008 -2.924334 1.962925 -0.422229 + 37 H 1.0000 0 1.008 -5.930331 -2.890329 0.444732 + 38 H 1.0000 0 1.008 -5.710021 -1.291142 -2.443199 + 39 H 1.0000 0 1.008 -7.917947 0.934611 2.405508 + 40 H 1.0000 0 1.008 -7.703777 2.525063 -0.487591 + 41 H 1.0000 0 1.008 -10.491950 -0.739805 -2.484697 + 42 H 1.0000 0 1.008 -10.711332 -2.320933 0.413323 + 43 H 1.0000 0 1.008 -12.485173 3.089766 -0.549948 + 44 H 1.0000 0 1.008 -12.700110 1.514642 2.351486 + 45 H 1.0000 0 1.008 -15.490408 -1.748947 0.374177 + 46 H 1.0000 0 1.008 -15.273060 -0.180136 -2.528066 + 47 H 1.0000 0 1.008 -17.333460 3.659838 -0.622122 + 48 H 1.0000 0 1.008 -19.281441 0.971960 -0.320275 + 49 H 1.0000 0 1.008 -17.550454 2.081533 2.303240 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522924868270 0.00000000 0.00000000 + C 2 1 0 1.524316616000 113.09737027 0.00000000 + C 3 2 1 1.524975574664 113.15882329 180.29622690 + C 4 3 2 1.526962285016 114.54765739 183.98346872 + C 5 4 3 1.525090142276 114.53045137 295.59438246 + C 6 5 4 1.523788553258 113.12368641 184.14419059 + C 7 6 5 1.523568689505 113.44973671 180.85851137 + C 8 7 6 1.523608442169 113.46914368 180.32665280 + C 9 8 7 1.523598682112 113.46222974 180.43404409 + C 10 9 8 1.523630824944 113.46133916 180.22408893 + C 11 10 9 1.523588319410 113.46416491 180.32949281 + C 12 11 10 1.523678159505 113.45897721 180.19398530 + C 13 12 11 1.523482444469 113.47034376 180.22649130 + C 14 13 12 1.524137813841 113.50768485 180.14004346 + C 15 14 13 1.522985463378 113.07072916 180.11614647 + H 1 2 3 1.092895124744 111.08757641 59.83266910 + H 1 2 3 1.092900882985 111.09160748 300.20909726 + H 1 2 3 1.091533956772 111.58088729 180.02066882 + H 2 1 3 1.095284310134 109.58153704 122.10194548 + H 2 1 3 1.095341425085 109.56103917 238.02576763 + H 3 2 1 1.097011442021 109.27460946 58.36177203 + H 3 2 1 1.095060648111 108.85756013 302.95086844 + H 4 3 2 1.096556591254 109.20793296 61.12440468 + H 4 3 2 1.095288044480 108.69965980 305.91602117 + H 5 4 3 1.096512081421 109.25400421 58.44526733 + H 5 4 3 1.095277427951 108.80744319 173.72746147 + H 6 5 4 1.096849872094 109.18796049 306.09302428 + H 6 5 4 1.094912484362 109.97375526 62.10866482 + H 7 6 5 1.096377837026 109.31649979 58.57941226 + H 7 6 5 1.096422226884 109.26190116 303.03761556 + H 8 7 6 1.096365349426 109.26822641 58.09638115 + H 8 7 6 1.096398519489 109.29222165 302.56314001 + H 9 8 7 1.096369844238 109.29043791 302.64481983 + H 9 8 7 1.096372640413 109.28853665 58.18857818 + H 10 9 8 1.096381291114 109.29713429 302.46481281 + H 10 9 8 1.096376656521 109.27159983 57.99889751 + H 11 10 9 1.096375597555 109.28411204 58.08430548 + H 11 10 9 1.096368010352 109.29051746 302.54338132 + H 12 11 10 1.096370071664 109.29532790 302.43491036 + H 12 11 10 1.096365593363 109.27693155 57.96979488 + H 13 12 11 1.096386684392 109.28751884 302.44905239 + H 13 12 11 1.096392700058 109.27691904 57.98581374 + H 14 13 12 1.096520283488 109.31848114 57.91813465 + H 14 13 12 1.096524037579 109.32402880 302.36889379 + H 15 14 13 1.095265521299 109.17159187 57.85936518 + H 15 14 13 1.095267963336 109.18793260 302.37588459 + H 16 15 14 1.092884305938 111.09158796 59.87293563 + H 16 15 14 1.091548244333 111.57644542 180.06727541 + H 16 15 14 1.092895477885 111.08848168 300.25727867 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877910923568 0.00000000 0.00000000 + C 2 1 0 2.880540945625 113.09737027 0.00000000 + C 3 2 1 2.881786197034 113.15882329 180.29622690 + C 4 3 2 2.885540535507 114.54765739 183.98346872 + C 5 4 3 2.882002698444 114.53045137 295.59438246 + C 6 5 4 2.879543051662 113.12368641 184.14419059 + C 7 6 5 2.879127569382 113.44973671 180.85851137 + C 8 7 6 2.879202691029 113.46914368 180.32665280 + C 9 8 7 2.879184247194 113.46222974 180.43404409 + C 10 9 8 2.879244988346 113.46133916 180.22408893 + C 11 10 9 2.879164664526 113.46416491 180.32949281 + C 12 11 10 2.879334437703 113.45897721 180.19398530 + C 13 12 11 2.878964589884 113.47034376 180.22649130 + C 14 13 12 2.880203058514 113.50768485 180.14004346 + C 15 14 13 2.878025431728 113.07072916 180.11614647 + H 1 2 3 2.065272478865 111.08757641 59.83266910 + H 1 2 3 2.065283360362 111.09160748 300.20909726 + H 1 2 3 2.062700244174 111.58088729 180.02066882 + H 2 1 3 2.069787384934 109.58153704 122.10194548 + H 2 1 3 2.069895316550 109.56103917 238.02576763 + H 3 2 1 2.073051191197 109.27460946 58.36177203 + H 3 2 1 2.069364724964 108.85756013 302.95086844 + H 4 3 2 2.072191647816 109.20793296 61.12440468 + H 4 3 2 2.069794441826 108.69965980 305.91602117 + H 5 4 3 2.072107536421 109.25400421 58.44526733 + H 5 4 3 2.069774379494 108.80744319 173.72746147 + H 6 5 4 2.072745868285 109.18796049 306.09302428 + H 6 5 4 2.069084736055 109.97375526 62.10866482 + H 7 6 5 2.071853851280 109.31649979 58.57941226 + H 7 6 5 2.071937735955 109.26190116 303.03761556 + H 8 7 6 2.071830253135 109.26822641 58.09638115 + H 8 7 6 2.071892935470 109.29222165 302.56314001 + H 9 8 7 2.071838747099 109.29043791 302.64481983 + H 9 8 7 2.071844031105 109.28853665 58.18857818 + H 10 9 8 2.071860378561 109.29713429 302.46481281 + H 10 9 8 2.071851620449 109.27159983 57.99889751 + H 11 10 9 2.071849619294 109.28411204 58.08430548 + H 11 10 9 2.071835281558 109.29051746 302.54338132 + H 12 11 10 2.071839176873 109.29532790 302.43491036 + H 12 11 10 2.071830714110 109.27693155 57.96979488 + H 13 12 11 2.071870570380 109.28751884 302.44905239 + H 13 12 11 2.071881938340 109.27691904 57.98581374 + H 14 13 12 2.072123036081 109.31848114 57.91813465 + H 14 13 12 2.072130130286 109.32402880 302.36889379 + H 15 14 13 2.069751879181 109.17159187 57.85936518 + H 15 14 13 2.069756493963 109.18793260 302.37588459 + H 16 15 14 2.065252034283 111.09158796 59.87293563 + H 16 15 14 2.062727243752 111.57644542 180.06727541 + H 16 15 14 2.065273146203 111.08848168 300.25727867 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 +Atom 30H basis set group => 2 +Atom 31H basis set group => 2 +Atom 32H basis set group => 2 +Atom 33H basis set group => 2 +Atom 34H basis set group => 2 +Atom 35H basis set group => 2 +Atom 36H basis set group => 2 +Atom 37H basis set group => 2 +Atom 38H basis set group => 2 +Atom 39H basis set group => 2 +Atom 40H basis set group => 2 +Atom 41H basis set group => 2 +Atom 42H basis set group => 2 +Atom 43H basis set group => 2 +Atom 44H basis set group => 2 +Atom 45H basis set group => 2 +Atom 46H basis set group => 2 +Atom 47H basis set group => 2 +Atom 48H basis set group => 2 +Atom 49H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 +Atom 30H basis set group => 2 +Atom 31H basis set group => 2 +Atom 32H basis set group => 2 +Atom 33H basis set group => 2 +Atom 34H basis set group => 2 +Atom 35H basis set group => 2 +Atom 36H basis set group => 2 +Atom 37H basis set group => 2 +Atom 38H basis set group => 2 +Atom 39H basis set group => 2 +Atom 40H basis set group => 2 +Atom 41H basis set group => 2 +Atom 42H basis set group => 2 +Atom 43H basis set group => 2 +Atom 44H basis set group => 2 +Atom 45H basis set group => 2 +Atom 46H basis set group => 2 +Atom 47H basis set group => 2 +Atom 48H basis set group => 2 +Atom 49H basis set group => 2 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26304 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52763 + la=0 lb=0: 9101 shell pairs + la=1 lb=0: 8136 shell pairs + la=1 lb=1: 1868 shell pairs + la=2 lb=0: 3083 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1471 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1018.496601762429 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... WB97X-D3 + Correlation Functional Correlation .... WB97X-D3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.195728 + Scaling of DF-GGA-X ScalDFX .... 0.000000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on + Amount of maximum screened exact exchange .... 0.804272 + Range separation parameter mu (erf(mu*r12)/r12) .... 0.250000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 1158 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... input + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 130 + Basis Dimension Dim .... 700 + Nuclear Repulsion ENuc .... 1018.4966017624 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 999 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.509e-05 +Time for diagonalization ... 0.076 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.042 sec +Total time needed ... 0.119 sec + +Time for model grid setup = 0.190 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 129.983859642 + EX = -91.927093450 + EC = -4.237527596 + EX+EC = -96.164621046 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203828 +Total number of batches ... 3213 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4077 +Time for grid setup = 0.980 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26060 +Total number of batches ... 447 +Average number of points per batch ... 58 +Average number of grid points per atom ... 521 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53518 +Total number of batches ... 860 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1070 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116033 +Total number of batches ... 1841 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.947 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -629.6725281061 0.000000000000 0.03111929 0.00050725 0.1799337 0.7000 + 1 -629.9113376419 -0.238809535853 0.01969925 0.00040287 0.1082886 0.7000 + ***Turning on DIIS*** + 2 -630.0366105980 -0.125272956077 0.03937288 0.00083521 0.0559583 0.0000 + 3 -630.2348496222 -0.198239024138 0.01618562 0.00025567 0.0406414 0.0000 + 4 -630.2662806474 -0.031431025290 0.00275417 0.00006907 0.0061422 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -630.26715597 -0.0008753256 0.000486 0.000486 0.001366 0.000025 + *** Restarting incremental Fock matrix formation *** + 6 -630.26719347 -0.0000374987 0.000202 0.000384 0.002015 0.000033 + 7 -630.26719980 -0.0000063302 0.000128 0.000322 0.000647 0.000011 + 8 -630.26720094 -0.0000011428 0.000014 0.000022 0.000416 0.000006 + 9 -630.26720101 -0.0000000666 0.000003 0.000004 0.000047 0.000001 + 10 -630.26720100 0.0000000104 0.000003 0.000005 0.000022 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -32.493148747 Eh +New exchange energy = -32.493156157 Eh +Exchange energy change after final integration = -0.000007410 Eh +Total energy after final integration = -630.267208378 Eh +Final COS-X integration done in = 14.251 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -630.26720838 Eh -17150.44265 eV + +Components: +Nuclear Repulsion : 1018.49660176 Eh 27714.70152 eV +Electronic Energy : -1648.76381014 Eh -44865.14417 eV +One Electron Energy: -2868.09168972 Eh -78044.74260 eV +Two Electron Energy: 1219.32787958 Eh 33179.59842 eV +Max COSX asymmetry : 0.00000095 Eh 0.00003 eV + +Virial components: +Potential Energy : -1257.14036142 Eh -34208.52836 eV +Kinetic Energy : 626.87315304 Eh 17058.08571 eV +Virial Ratio : 2.00541426 + + +DFT components: +N(Alpha) : 64.999830401389 electrons +N(Beta) : 64.999830401389 electrons +N(Total) : 129.999660802778 electrons +E(XC) : -67.185246680037 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.2831e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2212e-15 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1327e-17 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 4.6426e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1392e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.265159 -279.3292 + 1 2.0000 -10.265135 -279.3285 + 2 2.0000 -10.263402 -279.2814 + 3 2.0000 -10.263200 -279.2759 + 4 2.0000 -10.263167 -279.2750 + 5 2.0000 -10.263069 -279.2723 + 6 2.0000 -10.263016 -279.2709 + 7 2.0000 -10.262966 -279.2695 + 8 2.0000 -10.262904 -279.2678 + 9 2.0000 -10.262849 -279.2663 + 10 2.0000 -10.262773 -279.2643 + 11 2.0000 -10.262688 -279.2619 + 12 2.0000 -10.262501 -279.2568 + 13 2.0000 -10.262406 -279.2543 + 14 2.0000 -10.258404 -279.1454 + 15 2.0000 -10.258386 -279.1449 + 16 2.0000 -0.935781 -25.4639 + 17 2.0000 -0.928882 -25.2762 + 18 2.0000 -0.916807 -24.9476 + 19 2.0000 -0.900281 -24.4979 + 20 2.0000 -0.880036 -23.9470 + 21 2.0000 -0.855680 -23.2842 + 22 2.0000 -0.826866 -22.5002 + 23 2.0000 -0.795967 -21.6594 + 24 2.0000 -0.765814 -20.8388 + 25 2.0000 -0.733331 -19.9549 + 26 2.0000 -0.701740 -19.0953 + 27 2.0000 -0.692510 -18.8441 + 28 2.0000 -0.687234 -18.7006 + 29 2.0000 -0.680215 -18.5096 + 30 2.0000 -0.678848 -18.4724 + 31 2.0000 -0.669312 -18.2129 + 32 2.0000 -0.592220 -16.1151 + 33 2.0000 -0.582262 -15.8442 + 34 2.0000 -0.574765 -15.6402 + 35 2.0000 -0.563569 -15.3355 + 36 2.0000 -0.544277 -14.8105 + 37 2.0000 -0.536128 -14.5888 + 38 2.0000 -0.533448 -14.5159 + 39 2.0000 -0.524769 -14.2797 + 40 2.0000 -0.522789 -14.2258 + 41 2.0000 -0.511122 -13.9083 + 42 2.0000 -0.505608 -13.7583 + 43 2.0000 -0.501106 -13.6358 + 44 2.0000 -0.486354 -13.2344 + 45 2.0000 -0.483785 -13.1645 + 46 2.0000 -0.473918 -12.8960 + 47 2.0000 -0.464106 -12.6290 + 48 2.0000 -0.458542 -12.4776 + 49 2.0000 -0.448631 -12.2079 + 50 2.0000 -0.444714 -12.1013 + 51 2.0000 -0.435717 -11.8565 + 52 2.0000 -0.429468 -11.6864 + 53 2.0000 -0.425170 -11.5695 + 54 2.0000 -0.422677 -11.5016 + 55 2.0000 -0.416767 -11.3408 + 56 2.0000 -0.415614 -11.3094 + 57 2.0000 -0.413028 -11.2391 + 58 2.0000 -0.410962 -11.1829 + 59 2.0000 -0.409284 -11.1372 + 60 2.0000 -0.408261 -11.1094 + 61 2.0000 -0.407939 -11.1006 + 62 2.0000 -0.402521 -10.9531 + 63 2.0000 -0.397713 -10.8223 + 64 2.0000 -0.377765 -10.2795 + 65 0.0000 0.111906 3.0451 + 66 0.0000 0.116543 3.1713 + 67 0.0000 0.120937 3.2909 + 68 0.0000 0.128705 3.5023 + 69 0.0000 0.133688 3.6378 + 70 0.0000 0.136575 3.7164 + 71 0.0000 0.140121 3.8129 + 72 0.0000 0.143716 3.9107 + 73 0.0000 0.144879 3.9424 + 74 0.0000 0.153030 4.1642 + 75 0.0000 0.159022 4.3272 + 76 0.0000 0.160870 4.3775 + 77 0.0000 0.169711 4.6181 + 78 0.0000 0.177816 4.8386 + 79 0.0000 0.180249 4.9048 + 80 0.0000 0.189901 5.1675 + 81 0.0000 0.196443 5.3455 + 82 0.0000 0.199182 5.4200 + 83 0.0000 0.200175 5.4470 + 84 0.0000 0.202582 5.5125 + 85 0.0000 0.205343 5.5877 + 86 0.0000 0.207040 5.6338 + 87 0.0000 0.212310 5.7773 + 88 0.0000 0.216554 5.8927 + 89 0.0000 0.219160 5.9637 + 90 0.0000 0.220813 6.0086 + 91 0.0000 0.222468 6.0537 + 92 0.0000 0.227076 6.1791 + 93 0.0000 0.228554 6.2193 + 94 0.0000 0.230681 6.2771 + 95 0.0000 0.233598 6.3565 + 96 0.0000 0.239822 6.5259 + 97 0.0000 0.245213 6.6726 + 98 0.0000 0.247340 6.7305 + 99 0.0000 0.252531 6.8717 + 100 0.0000 0.256313 6.9746 + 101 0.0000 0.260964 7.1012 + 102 0.0000 0.262479 7.1424 + 103 0.0000 0.272927 7.4267 + 104 0.0000 0.273652 7.4464 + 105 0.0000 0.280534 7.6337 + 106 0.0000 0.283466 7.7135 + 107 0.0000 0.292486 7.9590 + 108 0.0000 0.294151 8.0043 + 109 0.0000 0.303216 8.2509 + 110 0.0000 0.308409 8.3922 + 111 0.0000 0.311344 8.4721 + 112 0.0000 0.315646 8.5892 + 113 0.0000 0.328635 8.9426 + 114 0.0000 0.330445 8.9919 + 115 0.0000 0.339865 9.2482 + 116 0.0000 0.348833 9.4922 + 117 0.0000 0.354925 9.6580 + 118 0.0000 0.358751 9.7621 + 119 0.0000 0.373286 10.1576 + 120 0.0000 0.375500 10.2179 + 121 0.0000 0.376629 10.2486 + 122 0.0000 0.382155 10.3990 + 123 0.0000 0.385277 10.4839 + 124 0.0000 0.386786 10.5250 + 125 0.0000 0.389303 10.5935 + 126 0.0000 0.391435 10.6515 + 127 0.0000 0.392142 10.6707 + 128 0.0000 0.393943 10.7197 + 129 0.0000 0.400645 10.9021 + 130 0.0000 0.403396 10.9770 + 131 0.0000 0.406002 11.0479 + 132 0.0000 0.412418 11.2225 + 133 0.0000 0.415911 11.3175 + 134 0.0000 0.427355 11.6289 + 135 0.0000 0.430410 11.7121 + 136 0.0000 0.434253 11.8166 + 137 0.0000 0.440278 11.9806 + 138 0.0000 0.444619 12.0987 + 139 0.0000 0.453291 12.3347 + 140 0.0000 0.462753 12.5922 + 141 0.0000 0.471356 12.8262 + 142 0.0000 0.478376 13.0173 + 143 0.0000 0.482904 13.1405 + 144 0.0000 0.483977 13.1697 + 145 0.0000 0.488759 13.2998 + 146 0.0000 0.493097 13.4179 + 147 0.0000 0.498359 13.5610 + 148 0.0000 0.503072 13.6893 + 149 0.0000 0.504673 13.7328 + 150 0.0000 0.510815 13.9000 + 151 0.0000 0.514150 13.9907 + 152 0.0000 0.519855 14.1460 + 153 0.0000 0.523429 14.2432 + 154 0.0000 0.531256 14.4562 + 155 0.0000 0.532420 14.4879 + 156 0.0000 0.533080 14.5058 + 157 0.0000 0.536053 14.5867 + 158 0.0000 0.539391 14.6776 + 159 0.0000 0.544991 14.8300 + 160 0.0000 0.546354 14.8671 + 161 0.0000 0.550832 14.9889 + 162 0.0000 0.552119 15.0239 + 163 0.0000 0.552876 15.0445 + 164 0.0000 0.556198 15.1349 + 165 0.0000 0.561460 15.2781 + 166 0.0000 0.564581 15.3630 + 167 0.0000 0.569374 15.4935 + 168 0.0000 0.571909 15.5624 + 169 0.0000 0.572999 15.5921 + 170 0.0000 0.577033 15.7019 + 171 0.0000 0.579044 15.7566 + 172 0.0000 0.580556 15.7977 + 173 0.0000 0.585679 15.9371 + 174 0.0000 0.587395 15.9838 + 175 0.0000 0.589184 16.0325 + 176 0.0000 0.592352 16.1187 + 177 0.0000 0.595838 16.2136 + 178 0.0000 0.602381 16.3916 + 179 0.0000 0.608695 16.5634 + 180 0.0000 0.614607 16.7243 + 181 0.0000 0.615982 16.7617 + 182 0.0000 0.617184 16.7944 + 183 0.0000 0.619938 16.8694 + 184 0.0000 0.621414 16.9095 + 185 0.0000 0.624932 17.0053 + 186 0.0000 0.630763 17.1639 + 187 0.0000 0.643047 17.4982 + 188 0.0000 0.652526 17.7561 + 189 0.0000 0.665938 18.1211 + 190 0.0000 0.672845 18.3090 + 191 0.0000 0.680556 18.5189 + 192 0.0000 0.688571 18.7370 + 193 0.0000 0.693882 18.8815 + 194 0.0000 0.698701 19.0126 + 195 0.0000 0.702454 19.1147 + 196 0.0000 0.708934 19.2911 + 197 0.0000 0.710538 19.3347 + 198 0.0000 0.720913 19.6170 + 199 0.0000 0.735180 20.0053 + 200 0.0000 0.740103 20.1392 + 201 0.0000 0.755506 20.5584 + 202 0.0000 0.756774 20.5929 + 203 0.0000 0.762495 20.7486 + 204 0.0000 0.776792 21.1376 + 205 0.0000 0.792390 21.5620 + 206 0.0000 0.805510 21.9190 + 207 0.0000 0.815431 22.1890 + 208 0.0000 0.826023 22.4772 + 209 0.0000 0.841279 22.8924 + 210 0.0000 0.857227 23.3263 + 211 0.0000 0.865823 23.5602 + 212 0.0000 0.877114 23.8675 + 213 0.0000 0.884118 24.0581 + 214 0.0000 0.899352 24.4726 + 215 0.0000 0.907592 24.6968 + 216 0.0000 0.913697 24.8630 + 217 0.0000 0.918420 24.9915 + 218 0.0000 0.921597 25.0779 + 219 0.0000 0.925984 25.1973 + 220 0.0000 0.926753 25.2182 + 221 0.0000 0.931177 25.3386 + 222 0.0000 0.933699 25.4072 + 223 0.0000 0.935783 25.4639 + 224 0.0000 0.938695 25.5432 + 225 0.0000 0.943676 25.6787 + 226 0.0000 0.950069 25.8527 + 227 0.0000 0.956495 26.0275 + 228 0.0000 0.961251 26.1570 + 229 0.0000 0.964107 26.2347 + 230 0.0000 0.965883 26.2830 + 231 0.0000 0.971909 26.4470 + 232 0.0000 0.976000 26.5583 + 233 0.0000 0.983368 26.7588 + 234 0.0000 0.987857 26.8810 + 235 0.0000 0.996382 27.1129 + 236 0.0000 1.000205 27.2170 + 237 0.0000 1.012958 27.5640 + 238 0.0000 1.035506 28.1775 + 239 0.0000 1.039447 28.2848 + 240 0.0000 1.054153 28.6850 + 241 0.0000 1.061851 28.8944 + 242 0.0000 1.095273 29.8039 + 243 0.0000 1.100357 29.9422 + 244 0.0000 1.107847 30.1461 + 245 0.0000 1.110162 30.2091 + 246 0.0000 1.123597 30.5746 + 247 0.0000 1.136639 30.9295 + 248 0.0000 1.142812 31.0975 + 249 0.0000 1.148440 31.2506 + 250 0.0000 1.159348 31.5475 + 251 0.0000 1.167898 31.7801 + 252 0.0000 1.176266 32.0078 + 253 0.0000 1.181982 32.1634 + 254 0.0000 1.186843 32.2956 + 255 0.0000 1.191094 32.4113 + 256 0.0000 1.195752 32.5381 + 257 0.0000 1.200655 32.6715 + 258 0.0000 1.202268 32.7154 + 259 0.0000 1.205206 32.7953 + 260 0.0000 1.210723 32.9454 + 261 0.0000 1.215415 33.0731 + 262 0.0000 1.221145 33.2291 + 263 0.0000 1.230094 33.4726 + 264 0.0000 1.234748 33.5992 + 265 0.0000 1.238654 33.7055 + 266 0.0000 1.245419 33.8896 + 267 0.0000 1.253951 34.1217 + 268 0.0000 1.265539 34.4371 + 269 0.0000 1.275201 34.7000 + 270 0.0000 1.292423 35.1686 + 271 0.0000 1.309910 35.6445 + 272 0.0000 1.316242 35.8168 + 273 0.0000 1.324358 36.0376 + 274 0.0000 1.343567 36.5603 + 275 0.0000 1.356399 36.9095 + 276 0.0000 1.362371 37.0720 + 277 0.0000 1.373022 37.3618 + 278 0.0000 1.381467 37.5916 + 279 0.0000 1.388516 37.7834 + 280 0.0000 1.407596 38.3026 + 281 0.0000 1.412291 38.4304 + 282 0.0000 1.420485 38.6533 + 283 0.0000 1.428020 38.8584 + 284 0.0000 1.429099 38.8878 + 285 0.0000 1.433465 39.0066 + 286 0.0000 1.444588 39.3092 + 287 0.0000 1.446923 39.3728 + 288 0.0000 1.458439 39.6861 + 289 0.0000 1.460875 39.7524 + 290 0.0000 1.469407 39.9846 + 291 0.0000 1.515708 41.2445 + 292 0.0000 1.550136 42.1814 + 293 0.0000 1.581216 43.0271 + 294 0.0000 1.590325 43.2749 + 295 0.0000 1.608435 43.7678 + 296 0.0000 1.612721 43.8844 + 297 0.0000 1.622745 44.1571 + 298 0.0000 1.629934 44.3528 + 299 0.0000 1.631877 44.4056 + 300 0.0000 1.635148 44.4946 + 301 0.0000 1.637995 44.5721 + 302 0.0000 1.641203 44.6594 + 303 0.0000 1.648188 44.8495 + 304 0.0000 1.654913 45.0325 + 305 0.0000 1.657875 45.1131 + 306 0.0000 1.662128 45.2288 + 307 0.0000 1.667781 45.3826 + 308 0.0000 1.669930 45.4411 + 309 0.0000 1.677070 45.6354 + 310 0.0000 1.681087 45.7447 + 311 0.0000 1.683892 45.8210 + 312 0.0000 1.684276 45.8315 + 313 0.0000 1.691261 46.0216 + 314 0.0000 1.697271 46.1851 + 315 0.0000 1.699140 46.2360 + 316 0.0000 1.705189 46.4005 + 317 0.0000 1.717271 46.7293 + 318 0.0000 1.721906 46.8555 + 319 0.0000 1.725736 46.9597 + 320 0.0000 1.733532 47.1718 + 321 0.0000 1.738041 47.2945 + 322 0.0000 1.744594 47.4728 + 323 0.0000 1.749306 47.6010 + 324 0.0000 1.757854 47.8337 + 325 0.0000 1.771432 48.2031 + 326 0.0000 1.794594 48.8334 + 327 0.0000 1.798859 48.9494 + 328 0.0000 1.819963 49.5237 + 329 0.0000 1.831797 49.8457 + 330 0.0000 1.845547 50.2199 + 331 0.0000 1.846304 50.2405 + 332 0.0000 1.858629 50.5759 + 333 0.0000 1.868049 50.8322 + 334 0.0000 1.887722 51.3675 + 335 0.0000 1.902384 51.7665 + 336 0.0000 1.925974 52.4084 + 337 0.0000 1.928174 52.4683 + 338 0.0000 1.934807 52.6488 + 339 0.0000 1.945072 52.9281 + 340 0.0000 1.948342 53.0171 + 341 0.0000 1.953972 53.1703 + 342 0.0000 1.955814 53.2204 + 343 0.0000 1.960539 53.3490 + 344 0.0000 1.962124 53.3921 + 345 0.0000 1.963900 53.4404 + 346 0.0000 1.966390 53.5082 + 347 0.0000 1.972405 53.6719 + 348 0.0000 1.975182 53.7474 + 349 0.0000 1.979741 53.8715 + 350 0.0000 1.984151 53.9915 + 351 0.0000 1.986789 54.0633 + 352 0.0000 1.995196 54.2920 + 353 0.0000 2.001647 54.4676 + 354 0.0000 2.002577 54.4929 + 355 0.0000 2.013004 54.7766 + 356 0.0000 2.019270 54.9471 + 357 0.0000 2.028145 55.1886 + 358 0.0000 2.031790 55.2878 + 359 0.0000 2.033690 55.3395 + 360 0.0000 2.042457 55.5781 + 361 0.0000 2.048798 55.7506 + 362 0.0000 2.049912 55.7810 + 363 0.0000 2.058157 56.0053 + 364 0.0000 2.065592 56.2076 + 365 0.0000 2.073527 56.4235 + 366 0.0000 2.078960 56.5714 + 367 0.0000 2.084043 56.7097 + 368 0.0000 2.111996 57.4703 + 369 0.0000 2.114633 57.5421 + 370 0.0000 2.129313 57.9416 + 371 0.0000 2.146524 58.4099 + 372 0.0000 2.162631 58.8482 + 373 0.0000 2.171491 59.0893 + 374 0.0000 2.178458 59.2788 + 375 0.0000 2.191954 59.6461 + 376 0.0000 2.199187 59.8429 + 377 0.0000 2.223412 60.5021 + 378 0.0000 2.236777 60.8658 + 379 0.0000 2.243467 61.0479 + 380 0.0000 2.245394 61.1003 + 381 0.0000 2.256386 61.3994 + 382 0.0000 2.271247 61.8038 + 383 0.0000 2.283835 62.1463 + 384 0.0000 2.295050 62.4515 + 385 0.0000 2.308256 62.8108 + 386 0.0000 2.332466 63.4696 + 387 0.0000 2.337082 63.5952 + 388 0.0000 2.350287 63.9546 + 389 0.0000 2.352684 64.0198 + 390 0.0000 2.364394 64.3384 + 391 0.0000 2.371001 64.5182 + 392 0.0000 2.385840 64.9220 + 393 0.0000 2.397350 65.2352 + 394 0.0000 2.412693 65.6527 + 395 0.0000 2.421316 65.8874 + 396 0.0000 2.435333 66.2688 + 397 0.0000 2.436636 66.3042 + 398 0.0000 2.437944 66.3398 + 399 0.0000 2.446634 66.5763 + 400 0.0000 2.449003 66.6408 + 401 0.0000 2.458607 66.9021 + 402 0.0000 2.472395 67.2773 + 403 0.0000 2.483550 67.5808 + 404 0.0000 2.493545 67.8528 + 405 0.0000 2.499343 68.0106 + 406 0.0000 2.515206 68.4422 + 407 0.0000 2.519952 68.5714 + 408 0.0000 2.522261 68.6342 + 409 0.0000 2.531471 68.8848 + 410 0.0000 2.537808 69.0573 + 411 0.0000 2.552185 69.4485 + 412 0.0000 2.554087 69.5002 + 413 0.0000 2.556978 69.5789 + 414 0.0000 2.566513 69.8384 + 415 0.0000 2.569422 69.9175 + 416 0.0000 2.570459 69.9457 + 417 0.0000 2.573615 70.0316 + 418 0.0000 2.576732 70.1165 + 419 0.0000 2.580188 70.2105 + 420 0.0000 2.586589 70.3847 + 421 0.0000 2.594129 70.5898 + 422 0.0000 2.605585 70.9016 + 423 0.0000 2.613977 71.1299 + 424 0.0000 2.626354 71.4667 + 425 0.0000 2.636231 71.7355 + 426 0.0000 2.641996 71.8924 + 427 0.0000 2.643559 71.9349 + 428 0.0000 2.647066 72.0303 + 429 0.0000 2.651814 72.1595 + 430 0.0000 2.654054 72.2205 + 431 0.0000 2.655637 72.2636 + 432 0.0000 2.660197 72.3876 + 433 0.0000 2.662632 72.4539 + 434 0.0000 2.664531 72.5056 + 435 0.0000 2.670762 72.6751 + 436 0.0000 2.673534 72.7506 + 437 0.0000 2.681894 72.9780 + 438 0.0000 2.688089 73.1466 + 439 0.0000 2.692440 73.2650 + 440 0.0000 2.701707 73.5172 + 441 0.0000 2.703626 73.5694 + 442 0.0000 2.709409 73.7268 + 443 0.0000 2.720596 74.0312 + 444 0.0000 2.723240 74.1031 + 445 0.0000 2.723582 74.1124 + 446 0.0000 2.736960 74.4765 + 447 0.0000 2.739431 74.5437 + 448 0.0000 2.745807 74.7172 + 449 0.0000 2.751617 74.8753 + 450 0.0000 2.755335 74.9765 + 451 0.0000 2.765628 75.2566 + 452 0.0000 2.770143 75.3794 + 453 0.0000 2.779009 75.6207 + 454 0.0000 2.785496 75.7972 + 455 0.0000 2.791857 75.9703 + 456 0.0000 2.802682 76.2649 + 457 0.0000 2.806216 76.3610 + 458 0.0000 2.817049 76.6558 + 459 0.0000 2.817773 76.6755 + 460 0.0000 2.826556 76.9145 + 461 0.0000 2.828041 76.9549 + 462 0.0000 2.832471 77.0755 + 463 0.0000 2.841128 77.3110 + 464 0.0000 2.843763 77.3827 + 465 0.0000 2.845272 77.4238 + 466 0.0000 2.847079 77.4730 + 467 0.0000 2.853067 77.6359 + 468 0.0000 2.854383 77.6717 + 469 0.0000 2.856285 77.7235 + 470 0.0000 2.862613 77.8957 + 471 0.0000 2.870903 78.1212 + 472 0.0000 2.874964 78.2318 + 473 0.0000 2.875936 78.2582 + 474 0.0000 2.878481 78.3274 + 475 0.0000 2.886071 78.5340 + 476 0.0000 2.890052 78.6423 + 477 0.0000 2.895654 78.7948 + 478 0.0000 2.898553 78.8736 + 479 0.0000 2.901461 78.9528 + 480 0.0000 2.907810 79.1255 + 481 0.0000 2.918421 79.4143 + 482 0.0000 2.929544 79.7169 + 483 0.0000 2.940293 80.0094 + 484 0.0000 2.978972 81.0619 + 485 0.0000 2.983732 81.1915 + 486 0.0000 3.002377 81.6988 + 487 0.0000 3.034122 82.5627 + 488 0.0000 3.057601 83.2016 + 489 0.0000 3.064289 83.3836 + 490 0.0000 3.078214 83.7625 + 491 0.0000 3.094882 84.2160 + 492 0.0000 3.115505 84.7772 + 493 0.0000 3.128952 85.1431 + 494 0.0000 3.129739 85.1645 + 495 0.0000 3.138659 85.4073 + 496 0.0000 3.150948 85.7417 + 497 0.0000 3.170878 86.2840 + 498 0.0000 3.186101 86.6982 + 499 0.0000 3.196485 86.9808 + 500 0.0000 3.200708 87.0957 + 501 0.0000 3.208567 87.3095 + 502 0.0000 3.222264 87.6823 + 503 0.0000 3.232476 87.9601 + 504 0.0000 3.251699 88.4832 + 505 0.0000 3.260727 88.7289 + 506 0.0000 3.267166 88.9041 + 507 0.0000 3.276440 89.1565 + 508 0.0000 3.285571 89.4049 + 509 0.0000 3.286576 89.4323 + 510 0.0000 3.290251 89.5323 + 511 0.0000 3.296184 89.6937 + 512 0.0000 3.297282 89.7236 + 513 0.0000 3.305125 89.9370 + 514 0.0000 3.309451 90.0547 + 515 0.0000 3.316817 90.2552 + 516 0.0000 3.318333 90.2964 + 517 0.0000 3.327994 90.5593 + 518 0.0000 3.331147 90.6451 + 519 0.0000 3.340283 90.8937 + 520 0.0000 3.342003 90.9405 + 521 0.0000 3.348034 91.1046 + 522 0.0000 3.349173 91.1356 + 523 0.0000 3.351498 91.1989 + 524 0.0000 3.355373 91.3043 + 525 0.0000 3.371165 91.7341 + 526 0.0000 3.374841 91.8341 + 527 0.0000 3.382048 92.0302 + 528 0.0000 3.388070 92.1941 + 529 0.0000 3.397877 92.4609 + 530 0.0000 3.400729 92.5385 + 531 0.0000 3.409263 92.7708 + 532 0.0000 3.420414 93.0742 + 533 0.0000 3.423259 93.1516 + 534 0.0000 3.427536 93.2680 + 535 0.0000 3.428144 93.2845 + 536 0.0000 3.445325 93.7521 + 537 0.0000 3.463301 94.2412 + 538 0.0000 3.465066 94.2892 + 539 0.0000 3.471983 94.4775 + 540 0.0000 3.476884 94.6108 + 541 0.0000 3.498069 95.1873 + 542 0.0000 3.501396 95.2778 + 543 0.0000 3.508730 95.4774 + 544 0.0000 3.513913 95.6184 + 545 0.0000 3.523753 95.8862 + 546 0.0000 3.529550 96.0439 + 547 0.0000 3.532690 96.1294 + 548 0.0000 3.535728 96.2120 + 549 0.0000 3.538278 96.2814 + 550 0.0000 3.549400 96.5841 + 551 0.0000 3.552772 96.6759 + 552 0.0000 3.563377 96.9644 + 553 0.0000 3.566104 97.0386 + 554 0.0000 3.573762 97.2470 + 555 0.0000 3.577348 97.3446 + 556 0.0000 3.582949 97.4970 + 557 0.0000 3.591311 97.7245 + 558 0.0000 3.597590 97.8954 + 559 0.0000 3.606240 98.1308 + 560 0.0000 3.608795 98.2003 + 561 0.0000 3.619807 98.4999 + 562 0.0000 3.627201 98.7012 + 563 0.0000 3.631346 98.8139 + 564 0.0000 3.641132 99.0802 + 565 0.0000 3.654528 99.4448 + 566 0.0000 3.655712 99.4770 + 567 0.0000 3.661705 99.6401 + 568 0.0000 3.673441 99.9594 + 569 0.0000 3.677138 100.0600 + 570 0.0000 3.685418 100.2853 + 571 0.0000 3.685893 100.2983 + 572 0.0000 3.691460 100.4497 + 573 0.0000 3.699810 100.6770 + 574 0.0000 3.706058 100.8470 + 575 0.0000 3.709646 100.9446 + 576 0.0000 3.719824 101.2216 + 577 0.0000 3.721866 101.2771 + 578 0.0000 3.724974 101.3617 + 579 0.0000 3.731933 101.5511 + 580 0.0000 3.738206 101.7218 + 581 0.0000 3.747119 101.9643 + 582 0.0000 3.749017 102.0159 + 583 0.0000 3.752787 102.1185 + 584 0.0000 3.759387 102.2981 + 585 0.0000 3.774854 102.7190 + 586 0.0000 3.785739 103.0152 + 587 0.0000 3.792190 103.1907 + 588 0.0000 3.821792 103.9962 + 589 0.0000 3.827585 104.1539 + 590 0.0000 3.878834 105.5484 + 591 0.0000 3.885792 105.7378 + 592 0.0000 3.913425 106.4897 + 593 0.0000 3.932704 107.0143 + 594 0.0000 3.946212 107.3819 + 595 0.0000 3.952750 107.5598 + 596 0.0000 3.965194 107.8984 + 597 0.0000 3.977253 108.2266 + 598 0.0000 3.985592 108.4535 + 599 0.0000 3.993599 108.6714 + 600 0.0000 3.998420 108.8026 + 601 0.0000 4.005573 108.9972 + 602 0.0000 4.006780 109.0300 + 603 0.0000 4.009033 109.0913 + 604 0.0000 4.010694 109.1365 + 605 0.0000 4.015219 109.2597 + 606 0.0000 4.023915 109.4963 + 607 0.0000 4.030828 109.6844 + 608 0.0000 4.034061 109.7724 + 609 0.0000 4.042532 110.0029 + 610 0.0000 4.046479 110.1103 + 611 0.0000 4.052007 110.2607 + 612 0.0000 4.062231 110.5389 + 613 0.0000 4.080689 111.0412 + 614 0.0000 4.095701 111.4497 + 615 0.0000 4.104944 111.7012 + 616 0.0000 4.127660 112.3193 + 617 0.0000 4.133963 112.4908 + 618 0.0000 4.147404 112.8566 + 619 0.0000 4.161318 113.2352 + 620 0.0000 4.178615 113.7059 + 621 0.0000 4.214297 114.6769 + 622 0.0000 4.222126 114.8899 + 623 0.0000 4.227353 115.0321 + 624 0.0000 4.231715 115.1508 + 625 0.0000 4.251002 115.6756 + 626 0.0000 4.258171 115.8707 + 627 0.0000 4.282316 116.5277 + 628 0.0000 4.295341 116.8822 + 629 0.0000 4.333958 117.9330 + 630 0.0000 4.358895 118.6116 + 631 0.0000 4.381337 119.2223 + 632 0.0000 4.395724 119.6137 + 633 0.0000 4.415025 120.1389 + 634 0.0000 4.422169 120.3333 + 635 0.0000 4.442856 120.8963 + 636 0.0000 4.469983 121.6344 + 637 0.0000 4.485460 122.0556 + 638 0.0000 4.512679 122.7962 + 639 0.0000 4.523772 123.0981 + 640 0.0000 4.546797 123.7246 + 641 0.0000 4.554605 123.9371 + 642 0.0000 4.609095 125.4199 + 643 0.0000 4.617868 125.6586 + 644 0.0000 4.623618 125.8150 + 645 0.0000 4.635599 126.1411 + 646 0.0000 4.653308 126.6229 + 647 0.0000 4.662670 126.8777 + 648 0.0000 4.671313 127.1129 + 649 0.0000 4.676464 127.2531 + 650 0.0000 4.691539 127.6633 + 651 0.0000 4.702423 127.9594 + 652 0.0000 4.713069 128.2491 + 653 0.0000 4.718212 128.3891 + 654 0.0000 4.722486 128.5054 + 655 0.0000 4.726385 128.6115 + 656 0.0000 4.734604 128.8351 + 657 0.0000 4.761422 129.5649 + 658 0.0000 4.765873 129.6860 + 659 0.0000 4.772300 129.8609 + 660 0.0000 4.780774 130.0915 + 661 0.0000 4.784744 130.1995 + 662 0.0000 4.800322 130.6234 + 663 0.0000 4.806502 130.7916 + 664 0.0000 4.810063 130.8885 + 665 0.0000 4.816841 131.0729 + 666 0.0000 4.823237 131.2469 + 667 0.0000 4.828005 131.3767 + 668 0.0000 4.833263 131.5198 + 669 0.0000 4.858461 132.2054 + 670 0.0000 4.865028 132.3841 + 671 0.0000 4.913006 133.6897 + 672 0.0000 4.933296 134.2418 + 673 0.0000 4.953069 134.7799 + 674 0.0000 4.999860 136.0531 + 675 0.0000 5.053341 137.5084 + 676 0.0000 5.118086 139.2702 + 677 0.0000 5.163641 140.5098 + 678 0.0000 5.226271 142.2141 + 679 0.0000 5.252050 142.9155 + 680 0.0000 5.344952 145.4435 + 681 0.0000 5.374637 146.2513 + 682 0.0000 5.480267 149.1256 + 683 0.0000 5.492542 149.4597 + 684 0.0000 22.387352 609.1908 + 685 0.0000 22.415689 609.9619 + 686 0.0000 22.419702 610.0711 + 687 0.0000 22.461180 611.1998 + 688 0.0000 22.501421 612.2948 + 689 0.0000 22.516701 612.7106 + 690 0.0000 22.570137 614.1647 + 691 0.0000 22.598295 614.9309 + 692 0.0000 22.605799 615.1351 + 693 0.0000 22.617678 615.4583 + 694 0.0000 22.626529 615.6991 + 695 0.0000 22.632639 615.8654 + 696 0.0000 22.640714 616.0852 + 697 0.0000 22.643897 616.1718 + 698 0.0000 22.647848 616.2793 + 699 0.0000 22.656310 616.5095 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.340639 + 1 C : -0.152094 + 2 C : -0.247020 + 3 C : -0.157731 + 4 C : -0.155097 + 5 C : -0.233162 + 6 C : -0.185563 + 7 C : -0.187437 + 8 C : -0.186385 + 9 C : -0.186954 + 10 C : -0.185900 + 11 C : -0.187992 + 12 C : -0.184333 + 13 C : -0.199769 + 14 C : -0.152347 + 15 C : -0.340634 + 16 H : 0.107014 + 17 H : 0.106861 + 18 H : 0.118147 + 19 H : 0.090560 + 20 H : 0.090224 + 21 H : 0.091282 + 22 H : 0.098332 + 23 H : 0.095508 + 24 H : 0.099711 + 25 H : 0.096972 + 26 H : 0.099299 + 27 H : 0.093015 + 28 H : 0.099731 + 29 H : 0.093460 + 30 H : 0.092791 + 31 H : 0.093470 + 32 H : 0.092723 + 33 H : 0.093011 + 34 H : 0.093205 + 35 H : 0.092931 + 36 H : 0.093205 + 37 H : 0.093178 + 38 H : 0.092930 + 39 H : 0.093066 + 40 H : 0.093281 + 41 H : 0.092125 + 42 H : 0.092328 + 43 H : 0.090853 + 44 H : 0.090674 + 45 H : 0.090335 + 46 H : 0.090213 + 47 H : 0.107221 + 48 H : 0.118221 + 49 H : 0.107180 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.251950 s : 3.251950 + pz : 1.032228 p : 3.031657 + px : 1.048271 + py : 0.951158 + dz2 : 0.017123 d : 0.053925 + dxz : 0.002001 + dyz : 0.008645 + dx2y2 : 0.010128 + dxy : 0.016028 + f0 : 0.000806 f : 0.003107 + f+1 : 0.000034 + f-1 : 0.000527 + f+2 : 0.000190 + f-2 : 0.000157 + f+3 : 0.000712 + f-3 : 0.000681 + 1 C s : 3.173567 s : 3.173567 + pz : 0.993214 p : 2.877058 + px : 0.926178 + py : 0.957666 + dz2 : 0.026092 d : 0.096088 + dxz : 0.010100 + dyz : 0.010460 + dx2y2 : 0.017879 + dxy : 0.031557 + f0 : 0.000872 f : 0.005381 + f+1 : 0.000507 + f-1 : 0.000616 + f+2 : 0.000609 + f-2 : 0.000395 + f+3 : 0.001188 + f-3 : 0.001195 + 2 C s : 3.210587 s : 3.210587 + pz : 0.999995 p : 2.939839 + px : 0.974271 + py : 0.965572 + dz2 : 0.025666 d : 0.091285 + dxz : 0.010989 + dyz : 0.009066 + dx2y2 : 0.016986 + dxy : 0.028579 + f0 : 0.000853 f : 0.005310 + f+1 : 0.000520 + f-1 : 0.000612 + f+2 : 0.000593 + f-2 : 0.000365 + f+3 : 0.001205 + f-3 : 0.001162 + 3 C s : 3.172670 s : 3.172670 + pz : 0.989969 p : 2.885455 + px : 0.962394 + py : 0.933091 + dz2 : 0.027158 d : 0.094306 + dxz : 0.010100 + dyz : 0.009444 + dx2y2 : 0.017479 + dxy : 0.030124 + f0 : 0.000830 f : 0.005301 + f+1 : 0.000575 + f-1 : 0.000649 + f+2 : 0.000552 + f-2 : 0.000435 + f+3 : 0.001155 + f-3 : 0.001105 + 4 C s : 3.170910 s : 3.170910 + pz : 0.997601 p : 2.884862 + px : 0.911622 + py : 0.975639 + dz2 : 0.024698 d : 0.094026 + dxz : 0.015088 + dyz : 0.006386 + dx2y2 : 0.028683 + dxy : 0.019171 + f0 : 0.000900 f : 0.005298 + f+1 : 0.000857 + f-1 : 0.000217 + f+2 : 0.000364 + f-2 : 0.000626 + f+3 : 0.001319 + f-3 : 0.001016 + 5 C s : 3.199283 s : 3.199283 + pz : 1.006185 p : 2.937371 + px : 0.949880 + py : 0.981306 + dz2 : 0.022424 d : 0.091175 + dxz : 0.015102 + dyz : 0.007567 + dx2y2 : 0.027896 + dxy : 0.018186 + f0 : 0.000899 f : 0.005333 + f+1 : 0.000789 + f-1 : 0.000234 + f+2 : 0.000311 + f-2 : 0.000633 + f+3 : 0.001447 + f-3 : 0.001020 + 6 C s : 3.171212 s : 3.171212 + pz : 1.009260 p : 2.916610 + px : 0.931644 + py : 0.975706 + dz2 : 0.022184 d : 0.092354 + dxz : 0.014805 + dyz : 0.008896 + dx2y2 : 0.028177 + dxy : 0.018292 + f0 : 0.000912 f : 0.005388 + f+1 : 0.000777 + f-1 : 0.000243 + f+2 : 0.000321 + f-2 : 0.000653 + f+3 : 0.001482 + f-3 : 0.001000 + 7 C s : 3.175047 s : 3.175047 + pz : 1.008408 p : 2.914906 + px : 0.932044 + py : 0.974454 + dz2 : 0.021833 d : 0.092100 + dxz : 0.014863 + dyz : 0.009090 + dx2y2 : 0.027923 + dxy : 0.018391 + f0 : 0.000914 f : 0.005385 + f+1 : 0.000772 + f-1 : 0.000248 + f+2 : 0.000318 + f-2 : 0.000656 + f+3 : 0.001469 + f-3 : 0.001008 + 8 C s : 3.174551 s : 3.174551 + pz : 1.009076 p : 2.914326 + px : 0.931734 + py : 0.973516 + dz2 : 0.021532 d : 0.092122 + dxz : 0.014764 + dyz : 0.009394 + dx2y2 : 0.028024 + dxy : 0.018408 + f0 : 0.000914 f : 0.005386 + f+1 : 0.000762 + f-1 : 0.000252 + f+2 : 0.000315 + f-2 : 0.000660 + f+3 : 0.001478 + f-3 : 0.001003 + 9 C s : 3.175284 s : 3.175284 + pz : 1.009519 p : 2.914145 + px : 0.931649 + py : 0.972977 + dz2 : 0.021370 d : 0.092139 + dxz : 0.014772 + dyz : 0.009569 + dx2y2 : 0.027985 + dxy : 0.018444 + f0 : 0.000914 f : 0.005385 + f+1 : 0.000756 + f-1 : 0.000256 + f+2 : 0.000313 + f-2 : 0.000664 + f+3 : 0.001478 + f-3 : 0.001005 + 10 C s : 3.174443 s : 3.174443 + pz : 1.009786 p : 2.913913 + px : 0.931534 + py : 0.972593 + dz2 : 0.021192 d : 0.092159 + dxz : 0.014730 + dyz : 0.009792 + dx2y2 : 0.027983 + dxy : 0.018462 + f0 : 0.000914 f : 0.005385 + f+1 : 0.000749 + f-1 : 0.000259 + f+2 : 0.000310 + f-2 : 0.000668 + f+3 : 0.001482 + f-3 : 0.001004 + 11 C s : 3.176430 s : 3.176430 + pz : 1.010025 p : 2.913896 + px : 0.930945 + py : 0.972927 + dz2 : 0.021101 d : 0.092279 + dxz : 0.014751 + dyz : 0.009942 + dx2y2 : 0.027954 + dxy : 0.018530 + f0 : 0.000914 f : 0.005387 + f+1 : 0.000743 + f-1 : 0.000262 + f+2 : 0.000309 + f-2 : 0.000671 + f+3 : 0.001483 + f-3 : 0.001004 + 12 C s : 3.174272 s : 3.174272 + pz : 1.008389 p : 2.912124 + px : 0.930956 + py : 0.972779 + dz2 : 0.021098 d : 0.092548 + dxz : 0.014730 + dyz : 0.010165 + dx2y2 : 0.028043 + dxy : 0.018513 + f0 : 0.000914 f : 0.005388 + f+1 : 0.000739 + f-1 : 0.000264 + f+2 : 0.000309 + f-2 : 0.000673 + f+3 : 0.001483 + f-3 : 0.001006 + 13 C s : 3.185203 s : 3.185203 + pz : 1.009486 p : 2.917077 + px : 0.934698 + py : 0.972893 + dz2 : 0.021033 d : 0.092133 + dxz : 0.014598 + dyz : 0.010286 + dx2y2 : 0.028015 + dxy : 0.018202 + f0 : 0.000909 f : 0.005355 + f+1 : 0.000732 + f-1 : 0.000266 + f+2 : 0.000301 + f-2 : 0.000676 + f+3 : 0.001475 + f-3 : 0.000996 + 14 C s : 3.174952 s : 3.174952 + pz : 0.998266 p : 2.876082 + px : 0.907464 + py : 0.970352 + dz2 : 0.021162 d : 0.095935 + dxz : 0.015038 + dyz : 0.009923 + dx2y2 : 0.031200 + dxy : 0.018612 + f0 : 0.000920 f : 0.005379 + f+1 : 0.000701 + f-1 : 0.000273 + f+2 : 0.000304 + f-2 : 0.000697 + f+3 : 0.001464 + f-3 : 0.001021 + 15 C s : 3.253099 s : 3.253099 + pz : 1.039431 p : 3.030376 + px : 0.983655 + py : 1.007290 + dz2 : 0.013200 d : 0.054047 + dxz : 0.006725 + dyz : 0.007811 + dx2y2 : 0.018956 + dxy : 0.007356 + f0 : 0.000828 f : 0.003112 + f+1 : 0.000247 + f-1 : 0.000218 + f+2 : 0.000028 + f-2 : 0.000318 + f+3 : 0.000696 + f-3 : 0.000777 + 16 H s : 0.871750 s : 0.871750 + pz : 0.004911 p : 0.021235 + px : 0.007307 + py : 0.009017 + 17 H s : 0.871927 s : 0.871927 + pz : 0.012743 p : 0.021213 + px : 0.004237 + py : 0.004233 + 18 H s : 0.860450 s : 0.860450 + pz : 0.004947 p : 0.021403 + px : 0.011471 + py : 0.004985 + 19 H s : 0.887944 s : 0.887944 + pz : 0.004716 p : 0.021496 + px : 0.008149 + py : 0.008631 + 20 H s : 0.888293 s : 0.888293 + pz : 0.013152 p : 0.021483 + px : 0.004192 + py : 0.004139 + 21 H s : 0.887289 s : 0.887289 + pz : 0.013181 p : 0.021428 + px : 0.004131 + py : 0.004117 + 22 H s : 0.879691 s : 0.879691 + pz : 0.004722 p : 0.021976 + px : 0.008479 + py : 0.008775 + 23 H s : 0.883044 s : 0.883044 + pz : 0.013175 p : 0.021448 + px : 0.004170 + py : 0.004103 + 24 H s : 0.878708 s : 0.878708 + pz : 0.004518 p : 0.021581 + px : 0.008719 + py : 0.008344 + 25 H s : 0.881582 s : 0.881582 + pz : 0.013097 p : 0.021445 + px : 0.004101 + py : 0.004248 + 26 H s : 0.879126 s : 0.879126 + pz : 0.004878 p : 0.021574 + px : 0.004385 + py : 0.012312 + 27 H s : 0.885518 s : 0.885518 + pz : 0.013054 p : 0.021467 + px : 0.004090 + py : 0.004322 + 28 H s : 0.878257 s : 0.878257 + pz : 0.005196 p : 0.022012 + px : 0.004391 + py : 0.012426 + 29 H s : 0.885031 s : 0.885031 + pz : 0.005205 p : 0.021509 + px : 0.004233 + py : 0.012071 + 30 H s : 0.885692 s : 0.885692 + pz : 0.012997 p : 0.021517 + px : 0.004141 + py : 0.004379 + 31 H s : 0.885012 s : 0.885012 + pz : 0.005239 p : 0.021518 + px : 0.004238 + py : 0.012042 + 32 H s : 0.885769 s : 0.885769 + pz : 0.012981 p : 0.021508 + px : 0.004127 + py : 0.004400 + 33 H s : 0.885480 s : 0.885480 + pz : 0.012962 p : 0.021509 + px : 0.004127 + py : 0.004420 + 34 H s : 0.885291 s : 0.885291 + pz : 0.005274 p : 0.021504 + px : 0.004240 + py : 0.011989 + 35 H s : 0.885559 s : 0.885559 + pz : 0.012950 p : 0.021510 + px : 0.004126 + py : 0.004434 + 36 H s : 0.885290 s : 0.885290 + pz : 0.005297 p : 0.021505 + px : 0.004238 + py : 0.011971 + 37 H s : 0.885318 s : 0.885318 + pz : 0.005324 p : 0.021503 + px : 0.004241 + py : 0.011938 + 38 H s : 0.885559 s : 0.885559 + pz : 0.012936 p : 0.021511 + px : 0.004127 + py : 0.004448 + 39 H s : 0.885423 s : 0.885423 + pz : 0.012925 p : 0.021510 + px : 0.004126 + py : 0.004459 + 40 H s : 0.885214 s : 0.885214 + pz : 0.005345 p : 0.021505 + px : 0.004239 + py : 0.011921 + 41 H s : 0.886361 s : 0.886361 + pz : 0.012911 p : 0.021514 + px : 0.004131 + py : 0.004472 + 42 H s : 0.886165 s : 0.886165 + pz : 0.005364 p : 0.021507 + px : 0.004245 + py : 0.011898 + 43 H s : 0.887679 s : 0.887679 + pz : 0.005373 p : 0.021468 + px : 0.004222 + py : 0.011873 + 44 H s : 0.887852 s : 0.887852 + pz : 0.012886 p : 0.021474 + px : 0.004109 + py : 0.004478 + 45 H s : 0.888191 s : 0.888191 + pz : 0.005401 p : 0.021474 + px : 0.004214 + py : 0.011858 + 46 H s : 0.888305 s : 0.888305 + pz : 0.012870 p : 0.021482 + px : 0.004105 + py : 0.004508 + 47 H s : 0.871564 s : 0.871564 + pz : 0.005647 p : 0.021215 + px : 0.004234 + py : 0.011334 + 48 H s : 0.860390 s : 0.860390 + pz : 0.004864 p : 0.021389 + px : 0.011139 + py : 0.005385 + 49 H s : 0.871596 s : 0.871596 + pz : 0.012502 p : 0.021225 + px : 0.004273 + py : 0.004449 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.314520 + 1 C : -0.297134 + 2 C : -0.272723 + 3 C : -0.270461 + 4 C : -0.270061 + 5 C : -0.269760 + 6 C : -0.269400 + 7 C : -0.269755 + 8 C : -0.269624 + 9 C : -0.269653 + 10 C : -0.269656 + 11 C : -0.269669 + 12 C : -0.270024 + 13 C : -0.272643 + 14 C : -0.297402 + 15 C : -0.314417 + 16 H : 0.117192 + 17 H : 0.117246 + 18 H : 0.117070 + 19 H : 0.132020 + 20 H : 0.132556 + 21 H : 0.134760 + 22 H : 0.133555 + 23 H : 0.134810 + 24 H : 0.135512 + 25 H : 0.134831 + 26 H : 0.135606 + 27 H : 0.135180 + 28 H : 0.133940 + 29 H : 0.134712 + 30 H : 0.135160 + 31 H : 0.134794 + 32 H : 0.134846 + 33 H : 0.134854 + 34 H : 0.134854 + 35 H : 0.134822 + 36 H : 0.134856 + 37 H : 0.134850 + 38 H : 0.134844 + 39 H : 0.134827 + 40 H : 0.134859 + 41 H : 0.134782 + 42 H : 0.134792 + 43 H : 0.134423 + 44 H : 0.134404 + 45 H : 0.132203 + 46 H : 0.132188 + 47 H : 0.117247 + 48 H : 0.117061 + 49 H : 0.117249 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.828557 s : 2.828557 + pz : 1.071027 p : 3.193253 + px : 1.066786 + py : 1.055440 + dz2 : 0.079092 d : 0.267732 + dxz : 0.014494 + dyz : 0.043790 + dx2y2 : 0.054517 + dxy : 0.075838 + f0 : 0.003878 f : 0.024979 + f+1 : 0.000887 + f-1 : 0.003540 + f+2 : 0.004141 + f-2 : 0.004227 + f+3 : 0.004187 + f-3 : 0.004120 + 1 C s : 2.776424 s : 2.776424 + pz : 1.027466 p : 3.072707 + px : 1.018953 + py : 1.026288 + dz2 : 0.108668 d : 0.408619 + dxz : 0.048612 + dyz : 0.047715 + dx2y2 : 0.080098 + dxy : 0.123526 + f0 : 0.005048 f : 0.039385 + f+1 : 0.003580 + f-1 : 0.003946 + f+2 : 0.006451 + f-2 : 0.005811 + f+3 : 0.007391 + f-3 : 0.007159 + 2 C s : 2.772632 s : 2.772632 + pz : 1.023507 p : 3.057312 + px : 1.015314 + py : 1.018490 + dz2 : 0.109536 d : 0.403649 + dxz : 0.048743 + dyz : 0.045686 + dx2y2 : 0.078349 + dxy : 0.121335 + f0 : 0.005028 f : 0.039131 + f+1 : 0.003637 + f-1 : 0.003945 + f+2 : 0.006325 + f-2 : 0.005711 + f+3 : 0.007463 + f-3 : 0.007021 + 3 C s : 2.772358 s : 2.772358 + pz : 1.024755 p : 3.056302 + px : 1.012221 + py : 1.019326 + dz2 : 0.112736 d : 0.403205 + dxz : 0.044427 + dyz : 0.047061 + dx2y2 : 0.075401 + dxy : 0.123581 + f0 : 0.004781 f : 0.038596 + f+1 : 0.003840 + f-1 : 0.004207 + f+2 : 0.006235 + f-2 : 0.005676 + f+3 : 0.006944 + f-3 : 0.006913 + 4 C s : 2.772222 s : 2.772222 + pz : 1.025050 p : 3.055893 + px : 1.010669 + py : 1.020175 + dz2 : 0.105474 d : 0.403355 + dxz : 0.065147 + dyz : 0.032529 + dx2y2 : 0.117488 + dxy : 0.082716 + f0 : 0.005209 f : 0.038592 + f+1 : 0.005298 + f-1 : 0.001752 + f+2 : 0.005747 + f-2 : 0.006377 + f+3 : 0.007905 + f-3 : 0.006305 + 5 C s : 2.771159 s : 2.771159 + pz : 1.023642 p : 3.056109 + px : 1.005904 + py : 1.026564 + dz2 : 0.100141 d : 0.403364 + dxz : 0.063362 + dyz : 0.039475 + dx2y2 : 0.117038 + dxy : 0.083346 + f0 : 0.005371 f : 0.039129 + f+1 : 0.004983 + f-1 : 0.001716 + f+2 : 0.005845 + f-2 : 0.006249 + f+3 : 0.008518 + f-3 : 0.006447 + 6 C s : 2.771505 s : 2.771505 + pz : 1.024495 p : 3.053457 + px : 1.005560 + py : 1.023402 + dz2 : 0.098526 d : 0.405273 + dxz : 0.062845 + dyz : 0.042113 + dx2y2 : 0.117225 + dxy : 0.084564 + f0 : 0.005386 f : 0.039164 + f+1 : 0.004920 + f-1 : 0.001697 + f+2 : 0.005831 + f-2 : 0.006300 + f+3 : 0.008696 + f-3 : 0.006333 + 7 C s : 2.771461 s : 2.771461 + pz : 1.024391 p : 3.054230 + px : 1.006127 + py : 1.023712 + dz2 : 0.097780 d : 0.404944 + dxz : 0.062885 + dyz : 0.043081 + dx2y2 : 0.116827 + dxy : 0.084371 + f0 : 0.005394 f : 0.039120 + f+1 : 0.004885 + f-1 : 0.001699 + f+2 : 0.005837 + f-2 : 0.006310 + f+3 : 0.008647 + f-3 : 0.006348 + 8 C s : 2.771465 s : 2.771465 + pz : 1.024414 p : 3.054138 + px : 1.006008 + py : 1.023716 + dz2 : 0.096966 d : 0.404900 + dxz : 0.062642 + dyz : 0.044108 + dx2y2 : 0.116567 + dxy : 0.084617 + f0 : 0.005404 f : 0.039120 + f+1 : 0.004850 + f-1 : 0.001698 + f+2 : 0.005827 + f-2 : 0.006310 + f+3 : 0.008700 + f-3 : 0.006332 + 9 C s : 2.771480 s : 2.771480 + pz : 1.024420 p : 3.054146 + px : 1.006027 + py : 1.023698 + dz2 : 0.096470 d : 0.404908 + dxz : 0.062561 + dyz : 0.044709 + dx2y2 : 0.116484 + dxy : 0.084685 + f0 : 0.005405 f : 0.039119 + f+1 : 0.004826 + f-1 : 0.001701 + f+2 : 0.005830 + f-2 : 0.006311 + f+3 : 0.008704 + f-3 : 0.006341 + 10 C s : 2.771479 s : 2.771479 + pz : 1.024424 p : 3.054157 + px : 1.006033 + py : 1.023699 + dz2 : 0.095873 d : 0.404902 + dxz : 0.062390 + dyz : 0.045480 + dx2y2 : 0.116263 + dxy : 0.084895 + f0 : 0.005413 f : 0.039119 + f+1 : 0.004801 + f-1 : 0.001702 + f+2 : 0.005819 + f-2 : 0.006311 + f+3 : 0.008741 + f-3 : 0.006331 + 11 C s : 2.771503 s : 2.771503 + pz : 1.024459 p : 3.054168 + px : 1.005988 + py : 1.023721 + dz2 : 0.095435 d : 0.404882 + dxz : 0.062322 + dyz : 0.045995 + dx2y2 : 0.116203 + dxy : 0.084926 + f0 : 0.005413 f : 0.039117 + f+1 : 0.004781 + f-1 : 0.001706 + f+2 : 0.005821 + f-2 : 0.006311 + f+3 : 0.008748 + f-3 : 0.006337 + 12 C s : 2.771626 s : 2.771626 + pz : 1.024427 p : 3.054576 + px : 1.006351 + py : 1.023798 + dz2 : 0.094985 d : 0.404704 + dxz : 0.062170 + dyz : 0.046503 + dx2y2 : 0.115987 + dxy : 0.085059 + f0 : 0.005417 f : 0.039118 + f+1 : 0.004764 + f-1 : 0.001707 + f+2 : 0.005814 + f-2 : 0.006309 + f+3 : 0.008772 + f-3 : 0.006334 + 13 C s : 2.772929 s : 2.772929 + pz : 1.024282 p : 3.055379 + px : 1.007575 + py : 1.023522 + dz2 : 0.094790 d : 0.405213 + dxz : 0.062090 + dyz : 0.046900 + dx2y2 : 0.116244 + dxy : 0.085189 + f0 : 0.005412 f : 0.039121 + f+1 : 0.004758 + f-1 : 0.001710 + f+2 : 0.005815 + f-2 : 0.006301 + f+3 : 0.008790 + f-3 : 0.006335 + 14 C s : 2.776384 s : 2.776384 + pz : 1.027179 p : 3.073475 + px : 1.018221 + py : 1.028075 + dz2 : 0.094148 d : 0.408204 + dxz : 0.063362 + dyz : 0.046899 + dx2y2 : 0.117339 + dxy : 0.086455 + f0 : 0.005420 f : 0.039340 + f+1 : 0.004746 + f-1 : 0.001735 + f+2 : 0.005873 + f-2 : 0.006357 + f+3 : 0.008812 + f-3 : 0.006396 + 15 C s : 2.828588 s : 2.828588 + pz : 1.071896 p : 3.193176 + px : 1.053379 + py : 1.067902 + dz2 : 0.066667 d : 0.267674 + dxz : 0.032303 + dyz : 0.037719 + dx2y2 : 0.083340 + dxy : 0.047645 + f0 : 0.004170 f : 0.024978 + f+1 : 0.002381 + f-1 : 0.001324 + f+2 : 0.004040 + f-2 : 0.004194 + f+3 : 0.004195 + f-3 : 0.004676 + 16 H s : 0.822305 s : 0.822305 + pz : 0.015351 p : 0.060503 + px : 0.021826 + py : 0.023326 + 17 H s : 0.822255 s : 0.822255 + pz : 0.034336 p : 0.060499 + px : 0.013315 + py : 0.012848 + 18 H s : 0.822208 s : 0.822208 + pz : 0.015431 p : 0.060722 + px : 0.031229 + py : 0.014062 + 19 H s : 0.810066 s : 0.810066 + pz : 0.014897 p : 0.057915 + px : 0.020983 + py : 0.022034 + 20 H s : 0.809493 s : 0.809493 + pz : 0.032476 p : 0.057951 + px : 0.012759 + py : 0.012716 + 21 H s : 0.807380 s : 0.807380 + pz : 0.032419 p : 0.057859 + px : 0.012730 + py : 0.012711 + 22 H s : 0.807753 s : 0.807753 + pz : 0.014839 p : 0.058692 + px : 0.021482 + py : 0.022372 + 23 H s : 0.807395 s : 0.807395 + pz : 0.032398 p : 0.057795 + px : 0.012609 + py : 0.012789 + 24 H s : 0.806568 s : 0.806568 + pz : 0.014362 p : 0.057920 + px : 0.022103 + py : 0.021455 + 25 H s : 0.807375 s : 0.807375 + pz : 0.032450 p : 0.057795 + px : 0.012426 + py : 0.012919 + 26 H s : 0.806476 s : 0.806476 + pz : 0.015318 p : 0.057918 + px : 0.012896 + py : 0.029704 + 27 H s : 0.806977 s : 0.806977 + pz : 0.032306 p : 0.057844 + px : 0.012374 + py : 0.013164 + 28 H s : 0.807384 s : 0.807384 + pz : 0.016009 p : 0.058676 + px : 0.013032 + py : 0.029636 + 29 H s : 0.807475 s : 0.807475 + pz : 0.016067 p : 0.057813 + px : 0.012595 + py : 0.029151 + 30 H s : 0.806989 s : 0.806989 + pz : 0.032294 p : 0.057851 + px : 0.012406 + py : 0.013151 + 31 H s : 0.807379 s : 0.807379 + pz : 0.016155 p : 0.057828 + px : 0.012612 + py : 0.029060 + 32 H s : 0.807325 s : 0.807325 + pz : 0.032256 p : 0.057829 + px : 0.012398 + py : 0.013175 + 33 H s : 0.807314 s : 0.807314 + pz : 0.032239 p : 0.057832 + px : 0.012389 + py : 0.013204 + 34 H s : 0.807315 s : 0.807315 + pz : 0.016240 p : 0.057831 + px : 0.012633 + py : 0.028958 + 35 H s : 0.807347 s : 0.807347 + pz : 0.032219 p : 0.057831 + px : 0.012393 + py : 0.013219 + 36 H s : 0.807315 s : 0.807315 + pz : 0.016295 p : 0.057829 + px : 0.012620 + py : 0.028913 + 37 H s : 0.807320 s : 0.807320 + pz : 0.016360 p : 0.057830 + px : 0.012632 + py : 0.028838 + 38 H s : 0.807324 s : 0.807324 + pz : 0.032202 p : 0.057832 + px : 0.012390 + py : 0.013240 + 39 H s : 0.807339 s : 0.807339 + pz : 0.032188 p : 0.057834 + px : 0.012390 + py : 0.013255 + 40 H s : 0.807309 s : 0.807309 + pz : 0.016409 p : 0.057832 + px : 0.012622 + py : 0.028801 + 41 H s : 0.807381 s : 0.807381 + pz : 0.032169 p : 0.057837 + px : 0.012398 + py : 0.013270 + 42 H s : 0.807374 s : 0.807374 + pz : 0.016454 p : 0.057834 + px : 0.012636 + py : 0.028745 + 43 H s : 0.807731 s : 0.807731 + pz : 0.016475 p : 0.057845 + px : 0.012648 + py : 0.028722 + 44 H s : 0.807749 s : 0.807749 + pz : 0.032167 p : 0.057848 + px : 0.012407 + py : 0.013273 + 45 H s : 0.809859 s : 0.809859 + pz : 0.016646 p : 0.057938 + px : 0.012707 + py : 0.028584 + 46 H s : 0.809873 s : 0.809873 + pz : 0.032198 p : 0.057939 + px : 0.012480 + py : 0.013261 + 47 H s : 0.822249 s : 0.822249 + pz : 0.017254 p : 0.060505 + px : 0.013083 + py : 0.030167 + 48 H s : 0.822223 s : 0.822223 + pz : 0.015161 p : 0.060716 + px : 0.028779 + py : 0.016777 + 49 H s : 0.822246 s : 0.822246 + pz : 0.034012 p : 0.060505 + px : 0.012926 + py : 0.013567 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.3406 6.0000 -0.3406 3.9243 3.9243 0.0000 + 1 C 6.1521 6.0000 -0.1521 3.8973 3.8973 -0.0000 + 2 C 6.2470 6.0000 -0.2470 3.8977 3.8977 -0.0000 + 3 C 6.1577 6.0000 -0.1577 3.9010 3.9010 0.0000 + 4 C 6.1551 6.0000 -0.1551 3.9054 3.9054 0.0000 + 5 C 6.2332 6.0000 -0.2332 3.9291 3.9291 0.0000 + 6 C 6.1856 6.0000 -0.1856 3.9451 3.9451 0.0000 + 7 C 6.1874 6.0000 -0.1874 3.9382 3.9382 -0.0000 + 8 C 6.1864 6.0000 -0.1864 3.9386 3.9386 -0.0000 + 9 C 6.1870 6.0000 -0.1870 3.9399 3.9399 -0.0000 + 10 C 6.1859 6.0000 -0.1859 3.9370 3.9370 0.0000 + 11 C 6.1880 6.0000 -0.1880 3.9347 3.9347 -0.0000 + 12 C 6.1843 6.0000 -0.1843 3.9290 3.9290 0.0000 + 13 C 6.1998 6.0000 -0.1998 3.9057 3.9057 -0.0000 + 14 C 6.1523 6.0000 -0.1523 3.8926 3.8926 -0.0000 + 15 C 6.3406 6.0000 -0.3406 3.9257 3.9257 0.0000 + 16 H 0.8930 1.0000 0.1070 0.9734 0.9734 0.0000 + 17 H 0.8931 1.0000 0.1069 0.9727 0.9727 0.0000 + 18 H 0.8819 1.0000 0.1181 0.9712 0.9712 0.0000 + 19 H 0.9094 1.0000 0.0906 0.9706 0.9706 -0.0000 + 20 H 0.9098 1.0000 0.0902 0.9693 0.9693 -0.0000 + 21 H 0.9087 1.0000 0.0913 0.9701 0.9701 -0.0000 + 22 H 0.9017 1.0000 0.0983 0.9673 0.9673 0.0000 + 23 H 0.9045 1.0000 0.0955 0.9758 0.9758 0.0000 + 24 H 0.9003 1.0000 0.0997 0.9738 0.9738 0.0000 + 25 H 0.9030 1.0000 0.0970 0.9758 0.9758 0.0000 + 26 H 0.9007 1.0000 0.0993 0.9742 0.9742 0.0000 + 27 H 0.9070 1.0000 0.0930 0.9717 0.9717 0.0000 + 28 H 0.9003 1.0000 0.0997 0.9691 0.9691 0.0000 + 29 H 0.9065 1.0000 0.0935 0.9750 0.9750 0.0000 + 30 H 0.9072 1.0000 0.0928 0.9738 0.9738 -0.0000 + 31 H 0.9065 1.0000 0.0935 0.9747 0.9747 -0.0000 + 32 H 0.9073 1.0000 0.0927 0.9742 0.9742 0.0000 + 33 H 0.9070 1.0000 0.0930 0.9740 0.9740 -0.0000 + 34 H 0.9068 1.0000 0.0932 0.9739 0.9739 0.0000 + 35 H 0.9071 1.0000 0.0929 0.9738 0.9738 -0.0000 + 36 H 0.9068 1.0000 0.0932 0.9738 0.9738 0.0000 + 37 H 0.9068 1.0000 0.0932 0.9738 0.9738 0.0000 + 38 H 0.9071 1.0000 0.0929 0.9739 0.9739 0.0000 + 39 H 0.9069 1.0000 0.0931 0.9737 0.9737 -0.0000 + 40 H 0.9067 1.0000 0.0933 0.9737 0.9737 -0.0000 + 41 H 0.9079 1.0000 0.0921 0.9736 0.9736 0.0000 + 42 H 0.9077 1.0000 0.0923 0.9736 0.9736 0.0000 + 43 H 0.9091 1.0000 0.0909 0.9718 0.9718 -0.0000 + 44 H 0.9093 1.0000 0.0907 0.9719 0.9719 0.0000 + 45 H 0.9097 1.0000 0.0903 0.9694 0.9694 0.0000 + 46 H 0.9098 1.0000 0.0902 0.9694 0.9694 0.0000 + 47 H 0.8928 1.0000 0.1072 0.9726 0.9726 -0.0000 + 48 H 0.8818 1.0000 0.1182 0.9710 0.9710 -0.0000 + 49 H 0.8928 1.0000 0.1072 0.9726 0.9726 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9826 B( 0-C , 16-H ) : 0.9805 B( 0-C , 17-H ) : 0.9800 +B( 0-C , 18-H ) : 0.9842 B( 1-C , 2-C ) : 0.9919 B( 1-C , 19-H ) : 0.9752 +B( 1-C , 20-H ) : 0.9719 B( 2-C , 3-C ) : 0.9708 B( 2-C , 21-H ) : 0.9668 +B( 2-C , 22-H ) : 0.9733 B( 3-C , 4-C ) : 0.9877 B( 3-C , 23-H ) : 0.9778 +B( 3-C , 24-H ) : 0.9786 B( 4-C , 5-C ) : 0.9726 B( 4-C , 25-H ) : 0.9811 +B( 4-C , 26-H ) : 0.9780 B( 5-C , 6-C ) : 1.0062 B( 5-C , 27-H ) : 0.9680 +B( 5-C , 28-H ) : 0.9747 B( 6-C , 7-C ) : 0.9983 B( 6-C , 29-H ) : 0.9727 +B( 6-C , 30-H ) : 0.9699 B( 7-C , 8-C ) : 1.0001 B( 7-C , 31-H ) : 0.9728 +B( 7-C , 32-H ) : 0.9727 B( 8-C , 9-C ) : 0.9993 B( 8-C , 33-H ) : 0.9726 +B( 8-C , 34-H ) : 0.9714 B( 9-C , 10-C ) : 0.9999 B( 9-C , 35-H ) : 0.9720 +B( 9-C , 36-H ) : 0.9724 B( 10-C , 11-C ) : 0.9978 B( 10-C , 37-H ) : 0.9722 +B( 10-C , 38-H ) : 0.9721 B( 11-C , 12-C ) : 0.9975 B( 11-C , 39-H ) : 0.9727 +B( 11-C , 40-H ) : 0.9729 B( 12-C , 13-C ) : 0.9956 B( 12-C , 41-H ) : 0.9714 +B( 12-C , 42-H ) : 0.9715 B( 13-C , 14-C ) : 0.9894 B( 13-C , 43-H ) : 0.9694 +B( 13-C , 44-H ) : 0.9693 B( 14-C , 15-C ) : 0.9829 B( 14-C , 45-H ) : 0.9739 +B( 14-C , 46-H ) : 0.9739 B( 15-C , 47-H ) : 0.9800 B( 15-C , 48-H ) : 0.9847 +B( 15-C , 49-H ) : 0.9800 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 28 sec + +Total time .... 88.805 sec +Sum of individual times .... 87.301 sec ( 98.3%) + +Fock matrix formation .... 82.860 sec ( 93.3%) + Split-RI-J .... 4.028 sec ( 4.9% of F) + Chain of spheres X .... 74.395 sec ( 89.8% of F) + XC integration .... 3.618 sec ( 4.4% of F) + Basis function eval. .... 0.838 sec ( 23.2% of XC) + Density eval. .... 0.847 sec ( 23.4% of XC) + XC-Functional eval. .... 0.162 sec ( 4.5% of XC) + XC-Potential eval. .... 0.939 sec ( 26.0% of XC) +Diagonalization .... 0.842 sec ( 0.9%) +Density matrix formation .... 0.056 sec ( 0.1%) +Population analysis .... 0.101 sec ( 0.1%) +Initial guess .... 0.379 sec ( 0.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.337 sec ( 0.4%) +SOSCF solution .... 0.608 sec ( 0.7%) +Grid generation .... 2.117 sec ( 2.4%) + +Maximum memory used throughout the entire SCF-calculation: 135.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +The omegaB97X-D3 functional is recognized. Fit by Chai et al. +Active option DFTDOPT ... 3 + +molecular C6(AA) [au] = 16368.218819 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + rs6 scaling factor : 1.2810 + s8 scaling factor : 1.0000 + rs8 scaling factor : 1.0940 + Damping factor alpha6 : 14.0000 + Damping factor alpha8 : 16.0000 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -10.226177529639 -0.016296449474 + E6 /kcal : -4.286529106 + E8 /kcal : -5.939648424 + % E8 : 58.082782220 + +------------------------- ---------------- +Dispersion correction -0.016296449 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283504827212 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000175441 0.000010411 -0.000093312 + 2 C : 0.000117766 0.000283508 -0.000075391 + 3 C : -0.000229758 -0.000350036 0.000108684 + 4 C : -0.000000792 -0.000044197 -0.000183108 + 5 C : -0.000046302 0.000068290 -0.000086181 + 6 C : -0.000047955 -0.000105150 -0.000063434 + 7 C : 0.000038635 0.000011610 0.000076171 + 8 C : -0.000041717 -0.000005659 -0.000072758 + 9 C : 0.000052799 -0.000009335 0.000080839 + 10 C : -0.000047013 0.000002664 -0.000076477 + 11 C : 0.000046232 -0.000027531 0.000083498 + 12 C : -0.000050825 0.000019285 -0.000075396 + 13 C : 0.000045900 -0.000036936 0.000077304 + 14 C : -0.000053256 0.000048810 -0.000084343 + 15 C : 0.000027728 -0.000053975 0.000043337 + 16 C : -0.000030765 0.000124582 -0.000117834 + 17 H : 0.000022118 0.000076949 0.000094749 + 18 H : 0.000230334 -0.000009847 -0.000015410 + 19 H : 0.000025739 -0.000029813 0.000092184 + 20 H : -0.000004611 -0.000029942 -0.000136489 + 21 H : -0.000038220 0.000129089 0.000055217 + 22 H : 0.000029919 -0.000132942 -0.000018310 + 23 H : 0.000131745 0.000028782 0.000075495 + 24 H : -0.000046288 -0.000005681 0.000032702 + 25 H : 0.000030258 -0.000010480 -0.000173418 + 26 H : -0.000025814 0.000033510 -0.000023045 + 27 H : 0.000021475 -0.000043127 0.000047323 + 28 H : -0.000044391 -0.000175859 0.000043996 + 29 H : -0.000053004 -0.000001375 0.000042408 + 30 H : -0.000025984 -0.000027700 -0.000043610 + 31 H : 0.000003049 0.000100535 -0.000027439 + 32 H : 0.000016082 0.000027706 0.000058101 + 33 H : -0.000010952 -0.000114361 0.000038945 + 34 H : -0.000002535 0.000100538 -0.000029607 + 35 H : -0.000018017 -0.000028134 -0.000046687 + 36 H : -0.000003948 -0.000097640 0.000038659 + 37 H : 0.000012586 0.000025014 0.000052008 + 38 H : -0.000013650 -0.000025638 -0.000045578 + 39 H : -0.000003524 0.000101023 -0.000030273 + 40 H : -0.000000767 -0.000087480 0.000036801 + 41 H : 0.000007313 0.000022041 0.000045918 + 42 H : -0.000005892 0.000099688 -0.000031547 + 43 H : -0.000009251 -0.000024490 -0.000042277 + 44 H : 0.000008145 0.000027086 0.000040653 + 45 H : 0.000004523 -0.000071521 0.000038887 + 46 H : -0.000013652 -0.000008094 -0.000042923 + 47 H : -0.000003719 0.000096019 -0.000026677 + 48 H : -0.000028565 0.000046198 -0.000017707 + 49 H : -0.000039318 -0.000062174 0.000139575 + 50 H : 0.000044732 0.000036330 0.000033082 + +Difference to translation invariance: + : 0.0001520371 -0.0000994495 -0.0002026899 + +Difference to rotation invariance: + : 0.0041752212 0.0031148485 -0.0064909623 + +Norm of the cartesian gradient ... 0.0009486475 +RMS gradient ... 0.0000774567 +MAX gradient ... 0.0003500358 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.096 sec + +One electron gradient .... 0.233 sec ( 1.2%) +RI-J Coulomb gradient .... 0.927 sec ( 4.6%) +COSX gradient .... 16.248 sec ( 80.9%) +XC gradient .... 1.787 sec ( 8.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283504827 Eh +Current gradient norm .... 0.000948647 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 .... 0.995240990 +Lowest eigenvalues of augmented Hessian: + -0.000154333 0.011394803 0.011539304 0.011548521 0.011597113 +Length of the computed step .... 0.097910149 +The final length of the internal step .... 0.097910149 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0058512506 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0739963630 RMS(Int)= 0.9191485430 + Iter 1: RMS(Cart)= 0.0029466866 RMS(Int)= 0.0006938012 + Iter 2: RMS(Cart)= 0.0001383464 RMS(Int)= 0.0000124040 + Iter 3: RMS(Cart)= 0.0000102130 RMS(Int)= 0.0000021472 + Iter 4: RMS(Cart)= 0.0000004935 RMS(Int)= 0.0000000539 + Iter 5: RMS(Cart)= 0.0000000343 RMS(Int)= 0.0000000069 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0001943672 0.0001000000 NO + MAX gradient 0.0010576985 0.0003000000 NO + RMS step 0.0058512506 0.0020000000 NO + MAX step 0.0193172369 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.19 + Max(Dihed) 1.11 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) 1.5229 0.000222 -0.0003 1.5226 + 2. B(C 2,C 1) 1.5243 0.000526 -0.0007 1.5236 + 3. B(C 3,C 2) 1.5250 0.000241 -0.0003 1.5246 + 4. B(C 4,C 3) 1.5270 0.000288 -0.0004 1.5266 + 5. B(C 5,C 4) 1.5251 0.000209 -0.0003 1.5248 + 6. B(C 6,C 5) 1.5238 0.000108 -0.0001 1.5236 + 7. B(C 7,C 6) 1.5236 0.000134 -0.0002 1.5234 + 8. B(C 8,C 7) 1.5236 0.000136 -0.0002 1.5234 + 9. B(C 9,C 8) 1.5236 0.000093 -0.0001 1.5235 + 10. B(C 10,C 9) 1.5236 0.000142 -0.0002 1.5234 + 11. B(C 11,C 10) 1.5236 0.000078 -0.0001 1.5235 + 12. B(C 12,C 11) 1.5237 0.000111 -0.0002 1.5235 + 13. B(C 13,C 12) 1.5235 0.000086 -0.0001 1.5234 + 14. B(C 14,C 13) 1.5241 0.000066 -0.0001 1.5240 + 15. B(C 15,C 14) 1.5230 0.000094 -0.0001 1.5229 + 16. B(H 16,C 0) 1.0929 0.000073 -0.0001 1.0928 + 17. B(H 17,C 0) 1.0929 0.000049 -0.0001 1.0928 + 18. B(H 18,C 0) 1.0915 0.000031 -0.0000 1.0915 + 19. B(H 19,C 1) 1.0953 0.000041 -0.0001 1.0952 + 20. B(H 20,C 1) 1.0953 0.000050 -0.0001 1.0953 + 21. B(H 21,C 2) 1.0970 0.000017 -0.0000 1.0970 + 22. B(H 22,C 2) 1.0951 -0.000034 0.0001 1.0951 + 23. B(H 23,C 3) 1.0966 0.000065 -0.0001 1.0965 + 24. B(H 24,C 3) 1.0953 0.000048 -0.0001 1.0952 + 25. B(H 25,C 4) 1.0965 -0.000020 0.0000 1.0965 + 26. B(H 26,C 4) 1.0953 0.000059 -0.0001 1.0952 + 27. B(H 27,C 5) 1.0968 0.000047 -0.0001 1.0968 + 28. B(H 28,C 5) 1.0949 -0.000017 0.0000 1.0949 + 29. B(H 29,C 6) 1.0964 0.000021 -0.0000 1.0963 + 30. B(H 30,C 6) 1.0964 -0.000016 0.0000 1.0964 + 31. B(H 31,C 7) 1.0964 0.000008 -0.0000 1.0964 + 32. B(H 32,C 7) 1.0964 0.000037 -0.0001 1.0963 + 33. B(H 33,C 8) 1.0964 -0.000005 0.0000 1.0964 + 34. B(H 34,C 8) 1.0964 0.000021 -0.0000 1.0963 + 35. B(H 35,C 9) 1.0964 0.000028 -0.0000 1.0963 + 36. B(H 36,C 9) 1.0964 0.000005 -0.0000 1.0964 + 37. B(H 37,C 10) 1.0964 0.000020 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0964 0.000004 -0.0000 1.0964 + 39. B(H 39,C 11) 1.0964 0.000017 -0.0000 1.0963 + 40. B(H 40,C 11) 1.0964 0.000002 -0.0000 1.0964 + 41. B(H 41,C 12) 1.0964 0.000015 -0.0000 1.0964 + 42. B(H 42,C 12) 1.0964 0.000020 -0.0000 1.0964 + 43. B(H 43,C 13) 1.0965 0.000008 -0.0000 1.0965 + 44. B(H 44,C 13) 1.0965 0.000011 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0953 0.000007 -0.0000 1.0953 + 46. B(H 46,C 14) 1.0953 0.000020 -0.0000 1.0952 + 47. B(H 47,C 15) 1.0929 0.000045 -0.0001 1.0928 + 48. B(H 48,C 15) 1.0915 0.000037 -0.0001 1.0915 + 49. B(H 49,C 15) 1.0929 0.000010 -0.0000 1.0929 + 50. A(C 1,C 0,H 18) 111.58 -0.000118 0.04 111.62 + 51. A(C 1,C 0,H 16) 111.09 0.000098 -0.03 111.06 + 52. A(H 16,C 0,H 17) 107.51 0.000022 -0.04 107.47 + 53. A(C 1,C 0,H 17) 111.09 0.000078 -0.02 111.07 + 54. A(H 17,C 0,H 18) 107.69 -0.000053 0.03 107.72 + 55. A(H 16,C 0,H 18) 107.69 -0.000029 0.02 107.71 + 56. A(C 2,C 1,H 19) 109.21 -0.000242 0.04 109.26 + 57. A(C 0,C 1,C 2) 113.10 0.000885 -0.15 112.94 + 58. A(C 0,C 1,H 19) 109.58 -0.000373 0.08 109.66 + 59. A(C 0,C 1,H 20) 109.56 -0.000240 0.02 109.59 + 60. A(H 19,C 1,H 20) 106.02 0.000209 -0.01 106.00 + 61. A(C 2,C 1,H 20) 109.13 -0.000283 0.03 109.15 + 62. A(C 1,C 2,C 3) 113.16 0.000268 -0.04 113.12 + 63. A(C 3,C 2,H 21) 109.22 -0.000297 0.10 109.32 + 64. A(C 1,C 2,H 22) 108.86 -0.000177 -0.00 108.85 + 65. A(H 21,C 2,H 22) 106.06 0.000096 -0.02 106.04 + 66. A(C 1,C 2,H 21) 109.27 -0.000035 0.04 109.32 + 67. A(C 3,C 2,H 22) 110.02 0.000135 -0.08 109.94 + 68. A(C 2,C 3,H 24) 108.70 -0.000333 0.14 108.84 + 69. A(C 2,C 3,C 4) 114.55 0.000309 -0.05 114.50 + 70. A(H 23,C 3,H 24) 105.99 0.000094 -0.02 105.97 + 71. A(C 4,C 3,H 24) 108.82 -0.000101 0.08 108.90 + 72. A(C 4,C 3,H 23) 109.23 -0.000096 -0.05 109.18 + 73. A(C 2,C 3,H 23) 109.21 0.000111 -0.10 109.11 + 74. A(C 5,C 4,H 25) 109.21 -0.000134 0.00 109.21 + 75. A(C 3,C 4,H 26) 108.81 -0.000126 0.00 108.81 + 76. A(H 25,C 4,H 26) 105.98 0.000186 0.02 106.00 + 77. A(C 5,C 4,H 26) 108.71 -0.000517 0.09 108.80 + 78. A(C 3,C 4,C 5) 114.53 0.001058 -0.19 114.34 + 79. A(C 3,C 4,H 25) 109.25 -0.000526 0.09 109.35 + 80. A(H 27,C 5,H 28) 106.08 -0.000053 -0.04 106.05 + 81. A(C 4,C 5,H 28) 109.97 0.000278 -0.02 109.95 + 82. A(C 4,C 5,C 6) 113.12 -0.000544 0.11 113.23 + 83. A(C 6,C 5,H 28) 108.93 -0.000074 0.07 108.99 + 84. A(C 6,C 5,H 27) 109.30 0.000338 -0.09 109.21 + 85. A(C 4,C 5,H 27) 109.19 0.000087 -0.04 109.15 + 86. A(H 29,C 6,H 30) 105.96 0.000151 0.02 105.98 + 87. A(C 5,C 6,H 30) 109.26 -0.000502 0.15 109.41 + 88. A(C 5,C 6,C 7) 113.45 0.000855 -0.16 113.29 + 89. A(C 7,C 6,H 29) 109.31 -0.000305 -0.01 109.30 + 90. A(C 5,C 6,H 29) 109.32 -0.000007 -0.08 109.24 + 91. A(C 7,C 6,H 30) 109.27 -0.000238 0.09 109.36 + 92. A(C 6,C 7,C 8) 113.47 -0.000566 0.11 113.58 + 93. A(C 8,C 7,H 32) 109.28 0.000353 -0.12 109.17 + 94. A(C 6,C 7,H 32) 109.29 0.000172 -0.08 109.22 + 95. A(C 8,C 7,H 31) 109.29 -0.000013 0.07 109.36 + 96. A(C 6,C 7,H 31) 109.27 0.000163 0.03 109.30 + 97. A(H 31,C 7,H 32) 105.96 -0.000077 -0.02 105.94 + 98. A(H 33,C 8,H 34) 105.96 0.000125 0.01 105.98 + 99. A(C 7,C 8,H 34) 109.29 -0.000024 -0.08 109.21 + 100. A(C 9,C 8,H 33) 109.27 -0.000276 0.11 109.38 + 101. A(C 7,C 8,H 33) 109.29 -0.000399 0.14 109.43 + 102. A(C 7,C 8,C 9) 113.46 0.000715 -0.13 113.33 + 103. A(C 9,C 8,H 34) 109.30 -0.000179 -0.04 109.25 + 104. A(C 8,C 9,H 36) 109.27 0.000067 0.04 109.31 + 105. A(C 10,C 9,H 35) 109.29 0.000245 -0.09 109.19 + 106. A(C 8,C 9,H 35) 109.30 0.000138 -0.07 109.23 + 107. A(C 8,C 9,C 10) 113.46 -0.000353 0.07 113.53 + 108. A(H 35,C 9,H 36) 105.96 -0.000044 -0.02 105.94 + 109. A(C 10,C 9,H 36) 109.29 -0.000033 0.07 109.36 + 110. A(C 9,C 10,C 11) 113.46 0.000423 -0.08 113.39 + 111. A(H 37,C 10,H 38) 105.96 0.000077 0.01 105.97 + 112. A(C 11,C 10,H 38) 109.27 -0.000218 0.09 109.36 + 113. A(C 9,C 10,H 38) 109.29 -0.000232 0.09 109.38 + 114. A(C 11,C 10,H 37) 109.30 -0.000057 -0.05 109.25 + 115. A(C 9,C 10,H 37) 109.28 -0.000016 -0.06 109.22 + 116. A(C 10,C 11,C 12) 113.46 -0.000083 0.02 113.48 + 117. A(C 12,C 11,H 40) 109.29 -0.000047 0.04 109.33 + 118. A(C 10,C 11,H 40) 109.28 -0.000013 0.03 109.31 + 119. A(C 12,C 11,H 39) 109.29 0.000093 -0.05 109.24 + 120. A(C 10,C 11,H 39) 109.30 0.000055 -0.04 109.26 + 121. A(H 39,C 11,H 40) 105.96 0.000001 -0.01 105.95 + 122. A(C 11,C 12,C 13) 113.47 0.000145 -0.03 113.44 + 123. A(H 41,C 12,H 42) 105.96 0.000032 -0.00 105.96 + 124. A(C 13,C 12,H 42) 109.29 0.000028 -0.04 109.26 + 125. A(C 11,C 12,H 42) 109.28 -0.000022 -0.03 109.25 + 126. A(C 13,C 12,H 41) 109.27 -0.000133 0.05 109.33 + 127. A(C 11,C 12,H 41) 109.29 -0.000058 0.04 109.32 + 128. A(C 12,C 13,C 14) 113.51 0.000080 -0.01 113.49 + 129. A(H 43,C 13,H 44) 105.94 0.000026 -0.01 105.93 + 130. A(C 14,C 13,H 44) 109.24 -0.000036 0.00 109.24 + 131. A(C 12,C 13,H 44) 109.32 -0.000010 -0.00 109.32 + 132. A(C 14,C 13,H 43) 109.24 -0.000015 0.00 109.24 + 133. A(C 12,C 13,H 43) 109.32 -0.000048 0.01 109.33 + 134. A(C 13,C 14,C 15) 113.07 0.000023 -0.00 113.07 + 135. A(H 45,C 14,H 46) 106.01 0.000010 -0.00 106.01 + 136. A(C 15,C 14,H 46) 109.57 -0.000073 0.02 109.59 + 137. A(C 13,C 14,H 46) 109.19 0.000052 -0.01 109.18 + 138. A(C 15,C 14,H 45) 109.58 0.000041 -0.01 109.57 + 139. A(C 13,C 14,H 45) 109.17 -0.000054 0.01 109.18 + 140. A(H 48,C 15,H 49) 107.70 -0.000022 0.01 107.71 + 141. A(H 47,C 15,H 49) 107.50 -0.000001 0.00 107.50 + 142. A(C 14,C 15,H 49) 111.09 -0.000023 0.01 111.10 + 143. A(H 47,C 15,H 48) 107.70 0.000018 -0.01 107.69 + 144. A(C 14,C 15,H 48) 111.58 0.000003 -0.00 111.58 + 145. A(C 14,C 15,H 47) 111.09 0.000026 -0.01 111.08 + 146. D(H 20,C 1,C 0,H 16) -62.14 -0.000032 0.20 -61.94 + 147. D(H 19,C 1,C 0,H 18) -57.88 0.000014 0.18 -57.69 + 148. D(C 2,C 1,C 0,H 16) 59.83 0.000037 0.15 59.98 + 149. D(H 20,C 1,C 0,H 18) 58.05 -0.000082 0.23 58.27 + 150. D(H 19,C 1,C 0,H 16) -178.07 0.000063 0.16 -177.91 + 151. D(H 19,C 1,C 0,H 17) 62.31 -0.000081 0.24 62.55 + 152. D(H 20,C 1,C 0,H 17) 178.23 -0.000177 0.28 178.51 + 153. D(C 2,C 1,C 0,H 18) -179.98 -0.000013 0.18 -179.80 + 154. D(C 2,C 1,C 0,H 17) -59.79 -0.000108 0.23 -59.56 + 155. D(H 21,C 2,C 1,H 20) -179.42 0.000023 0.39 -179.03 + 156. D(H 21,C 2,C 1,C 0) 58.36 -0.000067 0.44 58.80 + 157. D(C 3,C 2,C 1,H 20) -57.49 -0.000202 0.52 -56.96 + 158. D(C 3,C 2,C 1,C 0) -179.70 -0.000291 0.58 -179.13 + 159. D(H 22,C 2,C 1,C 0) -57.05 -0.000065 0.45 -56.60 + 160. D(H 21,C 2,C 1,H 19) -63.95 -0.000017 0.41 -63.53 + 161. D(H 22,C 2,C 1,H 20) 65.17 0.000024 0.39 65.56 + 162. D(C 3,C 2,C 1,H 19) 57.99 -0.000241 0.55 58.53 + 163. D(H 22,C 2,C 1,H 19) -179.36 -0.000015 0.42 -178.94 + 164. D(H 24,C 3,C 2,H 21) 67.88 -0.000075 0.04 67.92 + 165. D(C 4,C 3,C 2,H 22) 61.98 0.000114 -0.14 61.83 + 166. D(H 23,C 3,C 2,H 21) -176.91 -0.000085 0.05 -176.87 + 167. D(H 23,C 3,C 2,C 1) 61.12 -0.000007 -0.06 61.07 + 168. D(H 24,C 3,C 2,C 1) -54.08 0.000003 -0.06 -54.14 + 169. D(H 24,C 3,C 2,H 22) -176.09 -0.000054 0.03 -176.06 + 170. D(H 23,C 3,C 2,H 22) -60.88 -0.000064 0.03 -60.85 + 171. D(C 4,C 3,C 2,C 1) -176.02 0.000171 -0.23 -176.25 + 172. D(C 4,C 3,C 2,H 21) -54.05 0.000093 -0.13 -54.18 + 173. D(C 5,C 4,C 3,H 24) 173.73 -0.000131 0.74 174.47 + 174. D(H 25,C 4,C 3,C 2) 58.45 -0.000254 0.89 59.33 + 175. D(C 5,C 4,C 3,C 2) -64.41 -0.000426 0.95 -63.46 + 176. D(C 5,C 4,C 3,H 23) 58.44 -0.000136 0.75 59.19 + 177. D(H 26,C 4,C 3,H 24) 51.86 -0.000091 0.76 52.61 + 178. D(H 26,C 4,C 3,H 23) -63.43 -0.000096 0.76 -62.67 + 179. D(H 26,C 4,C 3,C 2) 173.73 -0.000387 0.96 174.69 + 180. D(H 25,C 4,C 3,H 24) -63.42 0.000041 0.68 -62.74 + 181. D(H 25,C 4,C 3,H 23) -178.71 0.000036 0.69 -178.02 + 182. D(H 28,C 5,C 4,H 26) -175.97 0.000049 0.82 -175.15 + 183. D(H 28,C 5,C 4,H 25) -60.77 -0.000083 0.89 -59.88 + 184. D(H 28,C 5,C 4,C 3) 62.11 -0.000124 0.88 62.99 + 185. D(H 27,C 5,C 4,H 26) 68.01 -0.000095 0.90 68.91 + 186. D(H 27,C 5,C 4,H 25) -176.78 -0.000227 0.97 -175.82 + 187. D(H 27,C 5,C 4,C 3) -53.91 -0.000267 0.96 -52.95 + 188. D(C 6,C 5,C 4,H 26) -53.94 -0.000223 0.96 -52.97 + 189. D(C 6,C 5,C 4,H 25) 61.27 -0.000355 1.04 62.31 + 190. D(C 6,C 5,C 4,C 3) -175.86 -0.000395 1.02 -174.83 + 191. D(H 30,C 6,C 5,H 28) 65.66 -0.000074 0.21 65.87 + 192. D(H 30,C 6,C 5,H 27) -178.85 0.000007 0.16 -178.69 + 193. D(H 30,C 6,C 5,C 4) -56.96 -0.000006 0.11 -56.85 + 194. D(H 29,C 6,C 5,H 28) -178.80 -0.000175 0.27 -178.53 + 195. D(H 29,C 6,C 5,H 27) -63.31 -0.000094 0.21 -63.09 + 196. D(H 29,C 6,C 5,C 4) 58.58 -0.000108 0.17 58.75 + 197. D(C 7,C 6,C 5,H 28) -56.52 0.000015 0.09 -56.43 + 198. D(C 7,C 6,C 5,H 27) 58.97 0.000096 0.03 59.01 + 199. D(C 7,C 6,C 5,C 4) -179.14 0.000082 -0.01 -179.15 + 200. D(H 32,C 7,C 6,H 29) 64.84 0.000011 0.75 65.60 + 201. D(H 32,C 7,C 6,C 5) -57.44 -0.000344 0.97 -56.46 + 202. D(H 31,C 7,C 6,H 30) -64.08 -0.000016 0.76 -63.32 + 203. D(H 31,C 7,C 6,H 29) -179.62 0.000105 0.70 -178.92 + 204. D(C 8,C 7,C 6,H 30) 58.15 -0.000302 0.95 59.10 + 205. D(H 31,C 7,C 6,C 5) 58.10 -0.000251 0.92 59.02 + 206. D(C 8,C 7,C 6,H 29) -57.39 -0.000181 0.89 -56.51 + 207. D(H 32,C 7,C 6,H 30) -179.61 -0.000109 0.82 -178.80 + 208. D(C 8,C 7,C 6,C 5) -179.67 -0.000537 1.11 -178.57 + 209. D(H 34,C 8,C 7,H 32) -64.05 -0.000078 -0.04 -64.10 + 210. D(H 34,C 8,C 7,C 6) 58.19 0.000014 -0.15 58.04 + 211. D(H 33,C 8,C 7,H 32) -179.60 0.000008 -0.09 -179.69 + 212. D(H 33,C 8,C 7,H 31) 64.86 -0.000089 -0.04 64.82 + 213. D(H 33,C 8,C 7,C 6) -57.36 0.000099 -0.20 -57.56 + 214. D(C 9,C 8,C 7,H 32) 58.19 0.000165 -0.25 57.95 + 215. D(H 34,C 8,C 7,H 31) -179.59 -0.000174 0.01 -179.58 + 216. D(C 9,C 8,C 7,H 31) -57.35 0.000068 -0.19 -57.54 + 217. D(C 9,C 8,C 7,C 6) -179.57 0.000257 -0.36 -179.92 + 218. D(H 36,C 9,C 8,H 34) -179.76 0.000106 0.50 -179.26 + 219. D(H 36,C 9,C 8,H 33) -64.22 0.000003 0.56 -63.67 + 220. D(H 36,C 9,C 8,C 7) 58.00 -0.000222 0.73 58.73 + 221. D(H 35,C 9,C 8,H 34) 64.71 0.000045 0.54 65.25 + 222. D(H 35,C 9,C 8,H 33) -179.76 -0.000058 0.59 -179.16 + 223. D(H 35,C 9,C 8,C 7) -57.54 -0.000284 0.76 -56.77 + 224. D(C 10,C 9,C 8,H 34) -57.53 -0.000129 0.67 -56.87 + 225. D(C 10,C 9,C 8,H 33) 58.00 -0.000232 0.72 58.72 + 226. D(C 10,C 9,C 8,C 7) -179.78 -0.000458 0.89 -178.89 + 227. D(H 38,C 10,C 9,H 36) 64.76 -0.000069 -0.15 64.61 + 228. D(H 38,C 10,C 9,H 35) -179.70 -0.000004 -0.19 -179.89 + 229. D(H 38,C 10,C 9,C 8) -57.46 0.000111 -0.30 -57.76 + 230. D(H 37,C 10,C 9,H 36) -179.70 -0.000114 -0.12 -179.82 + 231. D(H 37,C 10,C 9,H 35) -64.16 -0.000048 -0.16 -64.32 + 232. D(H 37,C 10,C 9,C 8) 58.08 0.000066 -0.27 57.81 + 233. D(C 11,C 10,C 9,H 36) -57.46 0.000091 -0.28 -57.74 + 234. D(C 11,C 10,C 9,H 35) 58.08 0.000157 -0.32 57.76 + 235. D(C 11,C 10,C 9,C 8) -179.67 0.000271 -0.43 -180.10 + 236. D(H 40,C 11,C 10,H 38) -64.26 0.000013 0.29 -63.97 + 237. D(H 40,C 11,C 10,H 37) -179.79 0.000073 0.26 -179.54 + 238. D(H 40,C 11,C 10,C 9) 57.97 -0.000156 0.42 58.39 + 239. D(H 39,C 11,C 10,H 38) -179.79 -0.000012 0.30 -179.49 + 240. D(H 39,C 11,C 10,H 37) 64.67 0.000049 0.27 64.94 + 241. D(H 39,C 11,C 10,C 9) -57.57 -0.000180 0.44 -57.13 + 242. D(C 12,C 11,C 10,H 38) 57.97 -0.000114 0.38 58.35 + 243. D(C 12,C 11,C 10,H 37) -57.57 -0.000054 0.35 -57.22 + 244. D(C 12,C 11,C 10,C 9) -179.81 -0.000283 0.52 -179.29 + 245. D(H 42,C 12,C 11,H 40) -179.80 -0.000040 -0.16 -179.96 + 246. D(H 42,C 12,C 11,C 10) 57.99 0.000068 -0.25 57.74 + 247. D(H 41,C 12,C 11,H 40) 64.67 -0.000034 -0.17 64.50 + 248. D(H 41,C 12,C 11,H 39) -179.79 -0.000008 -0.18 -179.98 + 249. D(H 41,C 12,C 11,C 10) -57.55 0.000074 -0.25 -57.80 + 250. D(C 13,C 12,C 11,H 40) -57.56 0.000080 -0.25 -57.80 + 251. D(H 42,C 12,C 11,H 39) -64.26 -0.000014 -0.18 -64.44 + 252. D(C 13,C 12,C 11,H 39) 57.98 0.000106 -0.26 57.72 + 253. D(C 13,C 12,C 11,C 10) -179.77 0.000188 -0.33 -180.11 + 254. D(H 44,C 13,C 12,H 42) 64.60 0.000036 -0.02 64.58 + 255. D(H 44,C 13,C 12,H 41) -179.86 0.000016 -0.01 -179.87 + 256. D(H 44,C 13,C 12,C 11) -57.63 -0.000057 0.06 -57.57 + 257. D(H 43,C 13,C 12,H 42) -179.85 0.000034 -0.02 -179.87 + 258. D(H 43,C 13,C 12,H 41) -64.31 0.000014 -0.01 -64.32 + 259. D(H 43,C 13,C 12,C 11) 57.92 -0.000058 0.06 57.98 + 260. D(C 14,C 13,C 12,H 42) -57.63 0.000034 -0.01 -57.64 + 261. D(C 14,C 13,C 12,H 41) 57.91 0.000014 -0.00 57.91 + 262. D(C 14,C 13,C 12,C 11) -179.86 -0.000058 0.07 -179.79 + 263. D(H 46,C 14,C 13,H 44) -179.90 0.000007 -0.13 -180.03 + 264. D(H 46,C 14,C 13,H 43) 64.64 0.000005 -0.13 64.51 + 265. D(H 46,C 14,C 13,C 12) -57.62 0.000023 -0.14 -57.76 + 266. D(H 45,C 14,C 13,H 44) -64.42 0.000018 -0.14 -64.55 + 267. D(H 45,C 14,C 13,H 43) -179.87 0.000016 -0.13 -180.01 + 268. D(H 45,C 14,C 13,C 12) 57.86 0.000034 -0.14 57.71 + 269. D(C 15,C 14,C 13,H 44) 57.84 0.000048 -0.14 57.70 + 270. D(C 15,C 14,C 13,H 43) -57.62 0.000045 -0.14 -57.76 + 271. D(C 15,C 14,C 13,C 12) -179.88 0.000063 -0.15 -180.04 + 272. D(H 47,C 15,C 14,C 13) 59.87 0.000062 -0.27 59.60 + 273. D(H 49,C 15,C 14,H 45) 62.29 0.000038 -0.27 62.02 + 274. D(H 49,C 15,C 14,C 13) -59.74 0.000061 -0.27 -60.02 + 275. D(H 48,C 15,C 14,H 46) 58.02 0.000074 -0.29 57.73 + 276. D(H 48,C 15,C 14,H 45) -57.90 0.000080 -0.29 -58.20 + 277. D(H 48,C 15,C 14,C 13) -179.93 0.000104 -0.30 -180.23 + 278. D(H 47,C 15,C 14,H 46) -62.17 0.000032 -0.27 -62.44 + 279. D(H 49,C 15,C 14,H 46) 178.21 0.000032 -0.27 177.94 + 280. D(H 47,C 15,C 14,H 45) -178.10 0.000038 -0.27 -178.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.165890 2.199025 -0.234562 + C 7.744245 0.831875 0.286479 + C 6.357331 0.417052 -0.188611 + C 5.922459 -0.942165 0.347995 + C 4.575660 -1.429736 -0.180010 + C 3.391582 -0.553760 0.214500 + C 2.048411 -1.128458 -0.218038 + C 0.865926 -0.244396 0.157279 + C -0.482982 -0.829406 -0.241496 + C -1.661332 0.059941 0.134686 + C -3.014202 -0.533142 -0.237937 + C -4.190315 0.357613 0.141937 + C -5.545142 -0.241257 -0.214329 + C -6.720742 0.648855 0.168167 + C -8.076840 0.048650 -0.183211 + C -9.244838 0.945819 0.204034 + H 7.472325 2.976193 0.095835 + H 8.180899 2.215599 -1.327161 + H 9.162744 2.472871 0.115635 + H 8.473857 0.077288 -0.026218 + H 7.763095 0.834527 1.381580 + H 6.340412 0.396712 -1.285277 + H 5.636297 1.184968 0.110859 + H 5.886562 -0.901037 1.443094 + H 6.690121 -1.682629 0.099185 + H 4.619923 -1.505696 -1.273021 + H 4.399927 -2.446735 0.186420 + H 3.392024 -0.416977 1.302715 + H 3.506668 0.446258 -0.216321 + H 1.917516 -2.119291 0.232619 + H 2.052760 -1.288427 -1.302742 + H 0.987279 0.740319 -0.309199 + H 0.876159 -0.068266 1.239333 + H -0.495892 -1.012470 -1.322405 + H -0.604883 -1.810573 0.232230 + H -1.637520 0.253648 1.213513 + H -1.547206 1.037058 -0.349300 + H -3.127351 -1.508582 0.249597 + H -3.040704 -0.729954 -1.316163 + H -4.156982 0.560813 1.218770 + H -4.082503 1.330597 -0.351709 + H -5.579764 -0.445396 -1.290964 + H -5.651883 -1.213738 0.280541 + H -6.616394 1.621082 -0.328034 + H -6.684697 0.854863 1.244545 + H -8.179995 -0.922408 0.312761 + H -8.111876 -0.156134 -1.258563 + H -9.181724 1.913066 -0.300643 + H -10.202640 0.494940 -0.061827 + H -9.254437 1.136588 1.280094 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.431295 4.155554 -0.443257 + 1 C 6.0000 0 12.011 14.634501 1.572016 0.541367 + 2 C 6.0000 0 12.011 12.013615 0.788114 -0.356423 + 3 C 6.0000 0 12.011 11.191825 -1.780434 0.657615 + 4 C 6.0000 0 12.011 8.646744 -2.701809 -0.340169 + 5 C 6.0000 0 12.011 6.409160 -1.046454 0.405346 + 6 C 6.0000 0 12.011 3.870935 -2.132476 -0.412031 + 7 C 6.0000 0 12.011 1.636363 -0.461841 0.297214 + 8 C 6.0000 0 12.011 -0.912703 -1.567350 -0.456362 + 9 C 6.0000 0 12.011 -3.139462 0.113272 0.254519 + 10 C 6.0000 0 12.011 -5.696016 -1.007493 -0.449635 + 11 C 6.0000 0 12.011 -7.918548 0.675790 0.268223 + 12 C 6.0000 0 12.011 -10.478799 -0.455909 -0.405023 + 13 C 6.0000 0 12.011 -12.700362 1.226158 0.317790 + 14 C 6.0000 0 12.011 -15.263016 0.091935 -0.346219 + 15 C 6.0000 0 12.011 -17.470212 1.787339 0.385569 + 16 H 1.0000 0 1.008 14.120649 5.624189 0.181102 + 17 H 1.0000 0 1.008 15.459658 4.186876 -2.507971 + 18 H 1.0000 0 1.008 17.315077 4.673049 0.218518 + 19 H 1.0000 0 1.008 16.013269 0.146054 -0.049545 + 20 H 1.0000 0 1.008 14.670123 1.577027 2.610808 + 21 H 1.0000 0 1.008 11.981642 0.749677 -2.428822 + 22 H 1.0000 0 1.008 10.651059 2.239265 0.209494 + 23 H 1.0000 0 1.008 11.123991 -1.702713 2.727053 + 24 H 1.0000 0 1.008 12.642497 -3.179709 0.187432 + 25 H 1.0000 0 1.008 8.730390 -2.845354 -2.405662 + 26 H 1.0000 0 1.008 8.314657 -4.623660 0.352282 + 27 H 1.0000 0 1.008 6.409997 -0.787972 2.461775 + 28 H 1.0000 0 1.008 6.626643 0.843306 -0.408787 + 29 H 1.0000 0 1.008 3.623580 -4.004879 0.439586 + 30 H 1.0000 0 1.008 3.879155 -2.434774 -2.461826 + 31 H 1.0000 0 1.008 1.865687 1.399000 -0.584302 + 32 H 1.0000 0 1.008 1.655701 -0.129004 2.342001 + 33 H 1.0000 0 1.008 -0.937101 -1.913291 -2.498984 + 34 H 1.0000 0 1.008 -1.143063 -3.421487 0.438851 + 35 H 1.0000 0 1.008 -3.094464 0.479326 2.293208 + 36 H 1.0000 0 1.008 -2.923795 1.959756 -0.660082 + 37 H 1.0000 0 1.008 -5.909838 -2.850808 0.471670 + 38 H 1.0000 0 1.008 -5.746098 -1.379413 -2.487187 + 39 H 1.0000 0 1.008 -7.855558 1.059783 2.303142 + 40 H 1.0000 0 1.008 -7.714813 2.514465 -0.664634 + 41 H 1.0000 0 1.008 -10.544225 -0.841677 -2.439569 + 42 H 1.0000 0 1.008 -10.680512 -2.293632 0.530145 + 43 H 1.0000 0 1.008 -12.503173 3.063402 -0.619895 + 44 H 1.0000 0 1.008 -12.632247 1.615457 2.351850 + 45 H 1.0000 0 1.008 -15.457951 -1.743099 0.591033 + 46 H 1.0000 0 1.008 -15.329225 -0.295051 -2.378340 + 47 H 1.0000 0 1.008 -17.350944 3.615171 -0.568132 + 48 H 1.0000 0 1.008 -19.280196 0.935302 -0.116835 + 49 H 1.0000 0 1.008 -17.488352 2.147840 2.419026 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522618190430 0.00000000 0.00000000 + C 2 1 0 1.523586879667 112.94460759 0.00000000 + C 3 2 1 1.524640950247 113.11770101 180.87151609 + C 4 3 2 1.526558806024 114.49704944 183.75207494 + C 5 4 3 1.524799246547 114.33867669 296.54175642 + C 6 5 4 1.523638630990 113.23045067 185.16909728 + C 7 6 5 1.523383722503 113.29398099 180.84995474 + C 8 7 6 1.523420978653 113.57569592 181.43344382 + C 9 8 7 1.523469715059 113.33172747 180.07870327 + C 10 9 8 1.523434633371 113.52866270 181.11312942 + C 11 10 9 1.523480040327 113.38756040 179.89514048 + C 12 11 10 1.523524011096 113.47649802 180.70901263 + C 13 12 11 1.523364066660 113.44492816 179.89279161 + C 14 13 12 1.524045841595 113.49497530 180.20597091 + C 15 14 13 1.522855551264 113.06749546 179.96400110 + H 1 2 3 1.092786930516 111.06011310 59.98189363 + H 1 2 3 1.092828239933 111.07257523 300.43557200 + H 1 2 3 1.091488834106 111.61659297 180.19626878 + H 2 1 3 1.095223629159 109.66075965 122.11068004 + H 2 1 3 1.095266316500 109.58523205 238.07622009 + H 3 2 1 1.096985102216 109.31862265 58.80247974 + H 3 2 1 1.095111017911 108.85395887 303.39744679 + H 4 3 2 1.096459082079 109.11207697 61.06810583 + H 4 3 2 1.095216791808 108.83553501 305.85781913 + H 5 4 3 1.096541808260 109.34633382 59.33173535 + H 5 4 3 1.095189725381 108.80988772 174.68678611 + H 6 5 4 1.096778417876 109.14994958 307.04807266 + H 6 5 4 1.094937372478 109.95378819 62.98667029 + H 7 6 5 1.096345819373 109.23513177 58.75196343 + H 7 6 5 1.096445830790 109.41318418 303.15200479 + H 8 7 6 1.096353598534 109.29852533 59.01646768 + H 8 7 6 1.096342984671 109.21691065 303.53715291 + H 9 8 7 1.096377605746 109.42762536 302.44277678 + H 9 8 7 1.096341457165 109.20895781 58.03557186 + H 10 9 8 1.096339015606 109.22774165 303.22784236 + H 10 9 8 1.096368878023 109.31440052 58.72583052 + H 11 10 9 1.096346227795 109.22365578 57.81044111 + H 11 10 9 1.096361556890 109.38413495 302.24347367 + H 12 11 10 1.096344231654 109.25692551 302.87304273 + H 12 11 10 1.096361902863 109.31146167 58.39308812 + H 13 12 11 1.096364295136 109.32394034 302.19539092 + H 13 12 11 1.096361970908 109.25025477 57.73642097 + H 14 13 12 1.096508789485 109.33049034 57.97875812 + H 14 13 12 1.096507047880 109.32262643 302.43010465 + H 15 14 13 1.095255137695 109.18171759 57.71498469 + H 15 14 13 1.095237957934 109.17596733 302.23609020 + H 16 15 14 1.092816798887 111.08250742 59.59867328 + H 16 15 14 1.091493961110 111.57594887 179.77022300 + H 16 15 14 1.092880987511 111.09706550 299.98323210 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877331386440 0.00000000 0.00000000 + C 2 1 0 2.879161943807 112.94460759 0.00000000 + C 3 2 1 2.881153848528 113.11770101 180.87151609 + C 4 3 2 2.884778070712 114.49704944 183.75207494 + C 5 4 3 2.881452985184 114.33867669 296.54175642 + C 6 5 4 2.879259739634 113.23045067 185.16909728 + C 7 6 5 2.878778032404 113.29398099 180.84995474 + C 8 7 6 2.878848436325 113.57569592 181.43344382 + C 9 8 7 2.878940534784 113.33172747 180.07870327 + C 10 9 8 2.878874240002 113.52866270 181.11312942 + C 11 10 9 2.878960046714 113.38756040 179.89514048 + C 12 11 10 2.879043139425 113.47649802 180.70901263 + C 13 12 11 2.878740888244 113.44492816 179.89279161 + C 14 13 12 2.880029256156 113.49497530 180.20597091 + C 15 14 13 2.877779933410 113.06749546 179.96400110 + H 1 2 3 2.065068021405 111.06011310 59.98189363 + H 1 2 3 2.065146084888 111.07257523 300.43557200 + H 1 2 3 2.062614974693 111.61659297 180.19626878 + H 2 1 3 2.069672714510 109.66075965 122.11068004 + H 2 1 3 2.069753381894 109.58523205 238.07622009 + H 3 2 1 2.073001416179 109.31862265 58.80247974 + H 3 2 1 2.069459910091 108.85395887 303.39744679 + H 4 3 2 2.072007382181 109.11207697 61.06810583 + H 4 3 2 2.069659793790 108.83553501 305.85781913 + H 5 4 3 2.072163712006 109.34633382 59.33173535 + H 5 4 3 2.069608645654 108.80988772 174.68678611 + H 6 5 4 2.072610839381 109.14994958 307.04807266 + H 6 5 4 2.069131767778 109.95378819 62.98667029 + H 7 6 5 2.071793346685 109.23513177 58.75196343 + H 7 6 5 2.071982340873 109.41318418 303.15200479 + H 8 7 6 2.071808047169 109.29852533 59.01646768 + H 8 7 6 2.071787989873 109.21691065 303.53715291 + H 9 8 7 2.071853414224 109.42762536 302.44277678 + H 9 8 7 2.071785103307 109.20895781 58.03557186 + H 10 9 8 2.071780489429 109.22774165 303.22784236 + H 10 9 8 2.071836921219 109.31440052 58.72583052 + H 11 10 9 2.071794118490 109.22365578 57.81044111 + H 11 10 9 2.071823086281 109.38413495 302.24347367 + H 12 11 10 2.071790346330 109.25692551 302.87304273 + H 12 11 10 2.071823740076 109.31146167 58.39308812 + H 13 12 11 2.071828260816 109.32394034 302.19539092 + H 13 12 11 2.071823868662 109.25025477 57.73642097 + H 14 13 12 2.072101315564 109.33049034 57.97875812 + H 14 13 12 2.072098024408 109.32262643 302.43010465 + H 15 14 13 2.069732257014 109.18171759 57.71498469 + H 15 14 13 2.069699791970 109.17596733 302.23609020 + H 16 15 14 2.065124464445 111.08250742 59.59867328 + H 16 15 14 2.062624663327 111.57594887 179.77022300 + H 16 15 14 2.065245763365 111.09706550 299.98323210 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26307 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52789 + la=0 lb=0: 9101 shell pairs + la=1 lb=0: 8137 shell pairs + la=1 lb=1: 1869 shell pairs + la=2 lb=0: 3084 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1471 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1018.954649878836 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.496e-05 +Time for diagonalization ... 0.075 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.040 sec +Total time needed ... 0.117 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203841 +Total number of batches ... 3211 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4077 +Time for grid setup = 0.981 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26107 +Total number of batches ... 446 +Average number of points per batch ... 58 +Average number of grid points per atom ... 522 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53541 +Total number of batches ... 866 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116062 +Total number of batches ... 1844 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.925 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -630.2617912449 0.000000000000 0.00144611 0.00002468 0.0171209 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -630.26304427 -0.0012530276 0.001015 0.001015 0.004557 0.000075 + *** Restarting incremental Fock matrix formation *** + 2 -630.26683646 -0.0037921880 0.000977 0.001685 0.001465 0.000028 + 3 -630.26711572 -0.0002792644 0.000364 0.000989 0.000823 0.000016 + 4 -630.26714221 -0.0000264839 0.000054 0.000113 0.000217 0.000003 + 5 -630.26714236 -0.0000001545 0.000017 0.000056 0.000107 0.000002 + 6 -630.26714239 -0.0000000222 0.000003 0.000007 0.000020 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Old exchange energy = -32.493657926 Eh +New exchange energy = -32.493661804 Eh +Exchange energy change after final integration = -0.000003878 Eh +Total energy after final integration = -630.267146267 Eh +Final COS-X integration done in = 14.149 sec +Total Energy : -630.26714627 Eh -17150.44096 eV + Last Energy change ... -2.9644e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3323e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 1 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 138.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016302965 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283449231241 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.1 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000076209 -0.000015530 -0.000083734 + 2 C : -0.000036821 0.000004296 -0.000018655 + 3 C : -0.000044831 -0.000092674 -0.000005592 + 4 C : -0.000007590 -0.000048714 -0.000064634 + 5 C : 0.000013500 -0.000011041 0.000074848 + 6 C : 0.000030582 0.000004379 -0.000046795 + 7 C : 0.000066662 -0.000090120 -0.000004816 + 8 C : -0.000068393 0.000073594 -0.000027831 + 9 C : 0.000088224 -0.000076397 -0.000052292 + 10 C : -0.000081934 0.000053679 0.000041310 + 11 C : 0.000094910 -0.000044719 -0.000098288 + 12 C : -0.000083083 0.000032484 0.000093629 + 13 C : 0.000096902 -0.000019010 -0.000112121 + 14 C : -0.000076399 0.000026188 0.000113056 + 15 C : 0.000073614 -0.000019688 -0.000079748 + 16 C : -0.000028808 0.000131114 0.000038405 + 17 H : 0.000037575 0.000021759 0.000025858 + 18 H : 0.000124762 -0.000008767 0.000035571 + 19 H : 0.000001162 -0.000083266 0.000099332 + 20 H : -0.000018622 -0.000037228 -0.000073678 + 21 H : -0.000004332 0.000092164 0.000001143 + 22 H : 0.000016254 -0.000048656 -0.000000770 + 23 H : 0.000017248 0.000022061 0.000061903 + 24 H : -0.000008621 0.000022461 -0.000040641 + 25 H : -0.000026167 -0.000039004 -0.000041535 + 26 H : -0.000097850 0.000018821 -0.000055511 + 27 H : 0.000089964 -0.000010882 0.000021861 + 28 H : -0.000012563 -0.000171824 -0.000054689 + 29 H : 0.000036287 0.000067848 0.000091217 + 30 H : 0.000020868 0.000026110 0.000004934 + 31 H : -0.000062092 0.000008189 -0.000074091 + 32 H : 0.000036106 0.000035349 0.000064764 + 33 H : -0.000031308 -0.000117990 -0.000026873 + 34 H : -0.000010428 0.000015501 -0.000062644 + 35 H : 0.000007284 0.000032576 0.000021466 + 36 H : -0.000041349 -0.000099233 -0.000013222 + 37 H : 0.000035198 0.000040827 0.000040581 + 38 H : -0.000010369 0.000026594 0.000022567 + 39 H : 0.000020723 0.000030530 -0.000043721 + 40 H : -0.000038545 -0.000075049 0.000004053 + 41 H : 0.000030655 0.000036109 0.000016898 + 42 H : 0.000035548 0.000051095 -0.000022386 + 43 H : -0.000027014 0.000013042 0.000010866 + 44 H : 0.000023377 0.000021585 0.000000423 + 45 H : -0.000023468 -0.000044933 0.000023173 + 46 H : -0.000033166 -0.000000554 0.000002930 + 47 H : 0.000031838 0.000079207 -0.000002984 + 48 H : -0.000016386 -0.000011306 -0.000016673 + 49 H : 0.000002353 -0.000006769 0.000039900 + 50 H : 0.000011658 0.000041600 0.000038088 + +Difference to translation invariance: + : 0.0000769057 -0.0001441939 -0.0001351487 + +Difference to rotation invariance: + : 0.0028832977 0.0017436022 -0.0079243283 + +Norm of the cartesian gradient ... 0.0006555131 +RMS gradient ... 0.0000535224 +MAX gradient ... 0.0001718242 + +------- +TIMINGS +------- + +Total SCF gradient time ... 19.863 sec + +One electron gradient .... 0.235 sec ( 1.2%) +RI-J Coulomb gradient .... 0.901 sec ( 4.5%) +COSX gradient .... 16.050 sec ( 80.8%) +XC gradient .... 1.775 sec ( 8.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283449231 Eh +Current gradient norm .... 0.000655513 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 .... 0.981586872 +Lowest eigenvalues of augmented Hessian: + -0.000177485 0.004485123 0.011474192 0.011547975 0.011586249 +Length of the computed step .... 0.194599446 +The final length of the internal step .... 0.194599446 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0116295412 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1435098258 RMS(Int)= 0.8390702773 + Iter 1: RMS(Cart)= 0.0102458665 RMS(Int)= 0.0026842480 + Iter 2: RMS(Cart)= 0.0009826206 RMS(Int)= 0.0001247230 + Iter 3: RMS(Cart)= 0.0001248750 RMS(Int)= 0.0000287281 + Iter 4: RMS(Cart)= 0.0000130128 RMS(Int)= 0.0000021269 + Iter 5: RMS(Cart)= 0.0000015018 RMS(Int)= 0.0000003107 + Iter 6: RMS(Cart)= 0.0000001710 RMS(Int)= 0.0000000324 + Iter 7: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000033 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000555960 0.0000050000 NO + RMS gradient 0.0000806824 0.0001000000 YES + MAX gradient 0.0003270045 0.0003000000 NO + RMS step 0.0116295412 0.0020000000 NO + MAX step 0.0412556118 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.20 + Max(Dihed) 2.36 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5226 0.000016 -0.0002 1.5224 + 2. B(C 2,C 1) 1.5236 -0.000013 -0.0003 1.5233 + 3. B(C 3,C 2) 1.5246 0.000065 -0.0004 1.5243 + 4. B(C 4,C 3) 1.5266 -0.000095 0.0001 1.5267 + 5. B(C 5,C 4) 1.5248 -0.000087 0.0001 1.5249 + 6. B(C 6,C 5) 1.5236 0.000009 -0.0001 1.5235 + 7. B(C 7,C 6) 1.5234 0.000029 -0.0002 1.5232 + 8. B(C 8,C 7) 1.5234 -0.000028 -0.0000 1.5234 + 9. B(C 9,C 8) 1.5235 0.000061 -0.0002 1.5232 + 10. B(C 10,C 9) 1.5234 -0.000042 0.0000 1.5235 + 11. B(C 11,C 10) 1.5235 0.000083 -0.0003 1.5232 + 12. B(C 12,C 11) 1.5235 -0.000047 0.0001 1.5236 + 13. B(C 13,C 12) 1.5234 0.000099 -0.0004 1.5230 + 14. B(C 14,C 13) 1.5240 -0.000043 0.0001 1.5241 + 15. B(C 15,C 14) 1.5229 0.000097 -0.0004 1.5225 + 16. B(H 16,C 0) 1.0928 0.000010 -0.0001 1.0927 + 17. B(H 17,C 0) 1.0928 -0.000009 -0.0000 1.0928 + 18. B(H 18,C 0) 1.0915 0.000003 -0.0000 1.0915 + 19. B(H 19,C 1) 1.0952 0.000015 -0.0001 1.0951 + 20. B(H 20,C 1) 1.0953 -0.000003 -0.0000 1.0952 + 21. B(H 21,C 2) 1.0970 0.000000 -0.0000 1.0970 + 22. B(H 22,C 2) 1.0951 0.000034 -0.0001 1.0950 + 23. B(H 23,C 3) 1.0965 -0.000018 0.0000 1.0965 + 24. B(H 24,C 3) 1.0952 -0.000002 -0.0000 1.0952 + 25. B(H 25,C 4) 1.0965 0.000022 -0.0001 1.0965 + 26. B(H 26,C 4) 1.0952 0.000001 -0.0000 1.0951 + 27. B(H 27,C 5) 1.0968 -0.000061 0.0002 1.0969 + 28. B(H 28,C 5) 1.0949 0.000038 -0.0001 1.0948 + 29. B(H 29,C 6) 1.0963 -0.000020 0.0001 1.0964 + 30. B(H 30,C 6) 1.0964 0.000050 -0.0002 1.0963 + 31. B(H 31,C 7) 1.0964 0.000012 -0.0000 1.0963 + 32. B(H 32,C 7) 1.0963 -0.000037 0.0001 1.0964 + 33. B(H 33,C 8) 1.0964 0.000045 -0.0001 1.0962 + 34. B(H 34,C 8) 1.0963 -0.000013 0.0000 1.0964 + 35. B(H 35,C 9) 1.0963 -0.000030 0.0001 1.0964 + 36. B(H 36,C 9) 1.0964 0.000022 -0.0001 1.0963 + 37. B(H 37,C 10) 1.0963 -0.000001 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0964 0.000029 -0.0001 1.0963 + 39. B(H 39,C 11) 1.0963 -0.000016 0.0000 1.0964 + 40. B(H 40,C 11) 1.0964 0.000025 -0.0001 1.0963 + 41. B(H 41,C 12) 1.0964 0.000010 -0.0000 1.0963 + 42. B(H 42,C 12) 1.0964 0.000010 -0.0000 1.0963 + 43. B(H 43,C 13) 1.0965 0.000016 -0.0001 1.0965 + 44. B(H 44,C 13) 1.0965 0.000001 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0953 0.000021 -0.0001 1.0952 + 46. B(H 46,C 14) 1.0952 -0.000007 0.0000 1.0952 + 47. B(H 47,C 15) 1.0928 -0.000010 0.0000 1.0928 + 48. B(H 48,C 15) 1.0915 0.000005 -0.0000 1.0915 + 49. B(H 49,C 15) 1.0929 0.000026 -0.0001 1.0928 + 50. A(C 1,C 0,H 18) 111.62 -0.000165 0.10 111.72 + 51. A(C 1,C 0,H 16) 111.06 0.000102 -0.07 110.99 + 52. A(H 16,C 0,H 17) 107.47 -0.000011 -0.06 107.41 + 53. A(C 1,C 0,H 17) 111.07 0.000060 -0.04 111.03 + 54. A(H 17,C 0,H 18) 107.72 0.000010 0.04 107.76 + 55. A(H 16,C 0,H 18) 107.71 0.000005 0.02 107.73 + 56. A(C 2,C 1,H 19) 109.26 -0.000082 0.05 109.31 + 57. A(C 0,C 1,C 2) 112.94 0.000291 -0.18 112.77 + 58. A(C 0,C 1,H 19) 109.66 -0.000126 0.10 109.76 + 59. A(C 0,C 1,H 20) 109.59 -0.000108 0.05 109.64 + 60. A(H 19,C 1,H 20) 106.00 0.000090 -0.04 105.96 + 61. A(C 2,C 1,H 20) 109.15 -0.000076 0.03 109.18 + 62. A(C 1,C 2,C 3) 113.12 0.000120 -0.06 113.06 + 63. A(C 3,C 2,H 21) 109.32 -0.000130 0.14 109.47 + 64. A(C 1,C 2,H 22) 108.85 -0.000084 0.00 108.86 + 65. A(H 21,C 2,H 22) 106.04 0.000043 -0.03 106.00 + 66. A(C 1,C 2,H 21) 109.32 -0.000008 0.05 109.37 + 67. A(C 3,C 2,H 22) 109.94 0.000054 -0.10 109.84 + 68. A(C 2,C 3,H 24) 108.84 0.000017 0.12 108.95 + 69. A(C 2,C 3,C 4) 114.50 -0.000273 0.09 114.59 + 70. A(H 23,C 3,H 24) 105.97 -0.000025 -0.05 105.93 + 71. A(C 4,C 3,H 24) 108.90 0.000071 0.06 108.96 + 72. A(C 4,C 3,H 23) 109.18 0.000091 -0.10 109.08 + 73. A(C 2,C 3,H 23) 109.11 0.000135 -0.14 108.97 + 74. A(C 5,C 4,H 25) 109.21 0.000024 0.03 109.24 + 75. A(C 3,C 4,H 26) 108.81 0.000091 -0.09 108.72 + 76. A(H 25,C 4,H 26) 106.00 0.000018 -0.01 105.99 + 77. A(C 5,C 4,H 26) 108.80 -0.000037 0.02 108.82 + 78. A(C 3,C 4,C 5) 114.34 0.000006 -0.09 114.25 + 79. A(C 3,C 4,H 25) 109.35 -0.000101 0.14 109.48 + 80. A(H 27,C 5,H 28) 106.05 0.000008 -0.02 106.02 + 81. A(C 4,C 5,H 28) 109.95 0.000048 0.01 109.96 + 82. A(C 4,C 5,C 6) 113.23 0.000009 0.05 113.28 + 83. A(C 6,C 5,H 28) 108.99 -0.000126 0.14 109.13 + 84. A(C 6,C 5,H 27) 109.21 0.000135 -0.15 109.06 + 85. A(C 4,C 5,H 27) 109.15 -0.000073 -0.02 109.13 + 86. A(H 29,C 6,H 30) 105.98 0.000007 -0.01 105.96 + 87. A(C 5,C 6,H 30) 109.41 -0.000094 0.20 109.61 + 88. A(C 5,C 6,C 7) 113.29 -0.000044 -0.05 113.24 + 89. A(C 7,C 6,H 29) 109.30 0.000006 -0.08 109.22 + 90. A(C 5,C 6,H 29) 109.24 0.000139 -0.18 109.05 + 91. A(C 7,C 6,H 30) 109.36 -0.000010 0.13 109.49 + 92. A(C 6,C 7,C 8) 113.58 0.000058 0.03 113.60 + 93. A(C 8,C 7,H 32) 109.17 0.000088 -0.17 109.00 + 94. A(C 6,C 7,H 32) 109.22 -0.000023 -0.09 109.13 + 95. A(C 8,C 7,H 31) 109.36 -0.000122 0.15 109.52 + 96. A(C 6,C 7,H 31) 109.30 -0.000019 0.08 109.38 + 97. A(H 31,C 7,H 32) 105.94 0.000015 -0.02 105.92 + 98. A(H 33,C 8,H 34) 105.98 0.000001 -0.03 105.95 + 99. A(C 7,C 8,H 34) 109.21 0.000141 -0.17 109.04 + 100. A(C 9,C 8,H 33) 109.38 0.000023 0.12 109.50 + 101. A(C 7,C 8,H 33) 109.43 -0.000081 0.18 109.61 + 102. A(C 7,C 8,C 9) 113.33 -0.000110 -0.01 113.32 + 103. A(C 9,C 8,H 34) 109.25 0.000033 -0.10 109.15 + 104. A(C 8,C 9,H 36) 109.31 -0.000062 0.10 109.42 + 105. A(C 10,C 9,H 35) 109.19 0.000030 -0.12 109.07 + 106. A(C 8,C 9,H 35) 109.23 -0.000021 -0.09 109.14 + 107. A(C 8,C 9,C 10) 113.53 0.000135 -0.02 113.51 + 108. A(H 35,C 9,H 36) 105.94 0.000032 -0.01 105.93 + 109. A(C 10,C 9,H 36) 109.36 -0.000121 0.14 109.50 + 110. A(C 9,C 10,C 11) 113.39 -0.000162 0.04 113.42 + 111. A(H 37,C 10,H 38) 105.97 -0.000007 -0.03 105.94 + 112. A(C 11,C 10,H 38) 109.36 0.000049 0.08 109.44 + 113. A(C 9,C 10,H 38) 109.38 -0.000044 0.13 109.51 + 114. A(C 11,C 10,H 37) 109.25 0.000047 -0.09 109.16 + 115. A(C 9,C 10,H 37) 109.22 0.000127 -0.13 109.09 + 116. A(C 10,C 11,C 12) 113.48 0.000178 -0.06 113.42 + 117. A(C 12,C 11,H 40) 109.33 -0.000097 0.10 109.43 + 118. A(C 10,C 11,H 40) 109.31 -0.000086 0.09 109.40 + 119. A(C 12,C 11,H 39) 109.24 -0.000024 -0.06 109.18 + 120. A(C 10,C 11,H 39) 109.26 -0.000021 -0.06 109.20 + 121. A(H 39,C 11,H 40) 105.95 0.000042 -0.01 105.94 + 122. A(C 11,C 12,C 13) 113.44 -0.000153 0.06 113.50 + 123. A(H 41,C 12,H 42) 105.96 -0.000008 -0.03 105.93 + 124. A(C 13,C 12,H 42) 109.26 0.000043 -0.06 109.20 + 125. A(C 11,C 12,H 42) 109.25 0.000087 -0.07 109.18 + 126. A(C 13,C 12,H 41) 109.33 0.000046 0.04 109.37 + 127. A(C 11,C 12,H 41) 109.32 -0.000006 0.06 109.38 + 128. A(C 12,C 13,C 14) 113.49 0.000137 -0.06 113.44 + 129. A(H 43,C 13,H 44) 105.93 0.000038 -0.01 105.92 + 130. A(C 14,C 13,H 44) 109.24 -0.000051 0.00 109.24 + 131. A(C 12,C 13,H 44) 109.32 -0.000007 -0.02 109.30 + 132. A(C 14,C 13,H 43) 109.24 -0.000043 0.04 109.28 + 133. A(C 12,C 13,H 43) 109.33 -0.000080 0.06 109.39 + 134. A(C 13,C 14,C 15) 113.07 -0.000044 0.02 113.09 + 135. A(H 45,C 14,H 46) 106.01 0.000007 -0.02 105.99 + 136. A(C 15,C 14,H 46) 109.59 -0.000001 0.02 109.61 + 137. A(C 13,C 14,H 46) 109.18 0.000014 -0.00 109.17 + 138. A(C 15,C 14,H 45) 109.57 0.000018 -0.01 109.56 + 139. A(C 13,C 14,H 45) 109.18 0.000010 -0.00 109.18 + 140. A(H 48,C 15,H 49) 107.71 -0.000004 0.01 107.72 + 141. A(H 47,C 15,H 49) 107.50 0.000005 -0.01 107.49 + 142. A(C 14,C 15,H 49) 111.10 0.000033 -0.01 111.08 + 143. A(H 47,C 15,H 48) 107.69 0.000008 -0.00 107.69 + 144. A(C 14,C 15,H 48) 111.58 -0.000023 0.01 111.59 + 145. A(C 14,C 15,H 47) 111.08 -0.000019 0.00 111.09 + 146. D(H 20,C 1,C 0,H 16) -61.94 -0.000003 0.37 -61.58 + 147. D(H 19,C 1,C 0,H 18) -57.69 -0.000012 0.39 -57.31 + 148. D(C 2,C 1,C 0,H 16) 59.98 0.000020 0.32 60.30 + 149. D(H 20,C 1,C 0,H 18) 58.27 -0.000038 0.42 58.69 + 150. D(H 19,C 1,C 0,H 16) -177.91 0.000023 0.33 -177.57 + 151. D(H 19,C 1,C 0,H 17) 62.55 -0.000070 0.48 63.02 + 152. D(H 20,C 1,C 0,H 17) 178.51 -0.000096 0.51 179.02 + 153. D(C 2,C 1,C 0,H 18) -179.80 -0.000015 0.37 -179.43 + 154. D(C 2,C 1,C 0,H 17) -59.56 -0.000073 0.46 -59.10 + 155. D(H 21,C 2,C 1,H 20) -179.03 -0.000027 0.70 -178.33 + 156. D(H 21,C 2,C 1,C 0) 58.80 -0.000031 0.74 59.54 + 157. D(C 3,C 2,C 1,H 20) -56.96 -0.000118 0.88 -56.08 + 158. D(C 3,C 2,C 1,C 0) -179.13 -0.000122 0.91 -178.21 + 159. D(H 22,C 2,C 1,C 0) -56.60 -0.000031 0.75 -55.86 + 160. D(H 21,C 2,C 1,H 19) -63.53 -0.000008 0.69 -62.84 + 161. D(H 22,C 2,C 1,H 20) 65.56 -0.000028 0.71 66.27 + 162. D(C 3,C 2,C 1,H 19) 58.53 -0.000099 0.87 59.40 + 163. D(H 22,C 2,C 1,H 19) -178.94 -0.000009 0.70 -178.24 + 164. D(H 24,C 3,C 2,H 21) 67.92 -0.000063 0.21 68.13 + 165. D(C 4,C 3,C 2,H 22) 61.83 0.000028 -0.04 61.79 + 166. D(H 23,C 3,C 2,H 21) -176.87 -0.000010 0.14 -176.73 + 167. D(H 23,C 3,C 2,C 1) 61.07 0.000013 0.01 61.08 + 168. D(H 24,C 3,C 2,C 1) -54.14 -0.000040 0.08 -54.06 + 169. D(H 24,C 3,C 2,H 22) -176.06 -0.000055 0.19 -175.87 + 170. D(H 23,C 3,C 2,H 22) -60.85 -0.000002 0.12 -60.73 + 171. D(C 4,C 3,C 2,C 1) -176.25 0.000043 -0.16 -176.40 + 172. D(C 4,C 3,C 2,H 21) -54.18 0.000020 -0.03 -54.21 + 173. D(C 5,C 4,C 3,H 24) 174.47 -0.000000 1.06 175.53 + 174. D(H 25,C 4,C 3,C 2) 59.33 -0.000154 1.41 60.74 + 175. D(C 5,C 4,C 3,C 2) -63.46 -0.000113 1.32 -62.14 + 176. D(C 5,C 4,C 3,H 23) 59.19 -0.000059 1.13 60.32 + 177. D(H 26,C 4,C 3,H 24) 52.61 -0.000025 1.15 53.77 + 178. D(H 26,C 4,C 3,H 23) -62.67 -0.000084 1.23 -61.44 + 179. D(H 26,C 4,C 3,C 2) 174.69 -0.000138 1.42 176.10 + 180. D(H 25,C 4,C 3,H 24) -62.74 -0.000042 1.14 -61.60 + 181. D(H 25,C 4,C 3,H 23) -178.02 -0.000101 1.22 -176.80 + 182. D(H 28,C 5,C 4,H 26) -175.15 -0.000092 1.99 -173.16 + 183. D(H 28,C 5,C 4,H 25) -59.88 -0.000079 2.00 -57.87 + 184. D(H 28,C 5,C 4,C 3) 62.99 -0.000188 2.15 65.13 + 185. D(H 27,C 5,C 4,H 26) 68.91 -0.000087 2.03 70.94 + 186. D(H 27,C 5,C 4,H 25) -175.82 -0.000073 2.04 -173.78 + 187. D(H 27,C 5,C 4,C 3) -52.95 -0.000182 2.18 -50.77 + 188. D(C 6,C 5,C 4,H 26) -52.97 -0.000213 2.21 -50.76 + 189. D(C 6,C 5,C 4,H 25) 62.31 -0.000200 2.22 64.53 + 190. D(C 6,C 5,C 4,C 3) -174.83 -0.000309 2.36 -172.47 + 191. D(H 30,C 6,C 5,H 28) 65.87 -0.000069 0.31 66.18 + 192. D(H 30,C 6,C 5,H 27) -178.69 -0.000055 0.27 -178.43 + 193. D(H 30,C 6,C 5,C 4) -56.85 -0.000045 0.16 -56.69 + 194. D(H 29,C 6,C 5,H 28) -178.53 -0.000036 0.30 -178.23 + 195. D(H 29,C 6,C 5,H 27) -63.09 -0.000022 0.26 -62.83 + 196. D(H 29,C 6,C 5,C 4) 58.75 -0.000012 0.15 58.90 + 197. D(C 7,C 6,C 5,H 28) -56.43 0.000043 0.03 -56.40 + 198. D(C 7,C 6,C 5,H 27) 59.01 0.000057 -0.01 58.99 + 199. D(C 7,C 6,C 5,C 4) -179.15 0.000067 -0.12 -179.27 + 200. D(H 32,C 7,C 6,H 29) 65.60 -0.000037 1.63 67.23 + 201. D(H 32,C 7,C 6,C 5) -56.46 -0.000190 1.96 -54.51 + 202. D(H 31,C 7,C 6,H 30) -63.32 -0.000036 1.62 -61.69 + 203. D(H 31,C 7,C 6,H 29) -178.92 -0.000042 1.61 -177.31 + 204. D(C 8,C 7,C 6,H 30) 59.10 -0.000168 1.90 61.00 + 205. D(H 31,C 7,C 6,C 5) 59.02 -0.000195 1.94 60.95 + 206. D(C 8,C 7,C 6,H 29) -56.51 -0.000174 1.89 -54.62 + 207. D(H 32,C 7,C 6,H 30) -178.80 -0.000031 1.64 -177.15 + 208. D(C 8,C 7,C 6,C 5) -178.57 -0.000327 2.22 -176.35 + 209. D(H 34,C 8,C 7,H 32) -64.10 -0.000024 -0.06 -64.15 + 210. D(H 34,C 8,C 7,C 6) 58.04 0.000051 -0.28 57.76 + 211. D(H 33,C 8,C 7,H 32) -179.69 -0.000059 -0.04 -179.72 + 212. D(H 33,C 8,C 7,H 31) 64.82 -0.000059 -0.01 64.81 + 213. D(H 33,C 8,C 7,C 6) -57.56 0.000016 -0.25 -57.81 + 214. D(C 9,C 8,C 7,H 32) 57.95 0.000046 -0.32 57.63 + 215. D(H 34,C 8,C 7,H 31) -179.58 -0.000024 -0.03 -179.62 + 216. D(C 9,C 8,C 7,H 31) -57.54 0.000046 -0.29 -57.83 + 217. D(C 9,C 8,C 7,C 6) -179.92 0.000121 -0.54 -180.46 + 218. D(H 36,C 9,C 8,H 34) -179.26 -0.000040 1.26 -178.00 + 219. D(H 36,C 9,C 8,H 33) -63.67 -0.000008 1.24 -62.43 + 220. D(H 36,C 9,C 8,C 7) 58.73 -0.000171 1.56 60.28 + 221. D(H 35,C 9,C 8,H 34) 65.25 -0.000032 1.27 66.51 + 222. D(H 35,C 9,C 8,H 33) -179.16 0.000000 1.25 -177.92 + 223. D(H 35,C 9,C 8,C 7) -56.77 -0.000163 1.56 -55.21 + 224. D(C 10,C 9,C 8,H 34) -56.87 -0.000149 1.50 -55.36 + 225. D(C 10,C 9,C 8,H 33) 58.72 -0.000116 1.49 60.21 + 226. D(C 10,C 9,C 8,C 7) -178.89 -0.000279 1.80 -177.08 + 227. D(H 38,C 10,C 9,H 36) 64.61 -0.000041 -0.16 64.45 + 228. D(H 38,C 10,C 9,H 35) -179.89 -0.000054 -0.16 -180.05 + 229. D(H 38,C 10,C 9,C 8) -57.76 0.000034 -0.38 -58.14 + 230. D(H 37,C 10,C 9,H 36) -179.82 -0.000002 -0.20 -180.03 + 231. D(H 37,C 10,C 9,H 35) -64.32 -0.000015 -0.21 -64.53 + 232. D(H 37,C 10,C 9,C 8) 57.81 0.000073 -0.42 57.39 + 233. D(C 11,C 10,C 9,H 36) -57.74 0.000040 -0.39 -58.13 + 234. D(C 11,C 10,C 9,H 35) 57.76 0.000027 -0.39 57.37 + 235. D(C 11,C 10,C 9,C 8) 179.90 0.000115 -0.61 179.29 + 236. D(H 40,C 11,C 10,H 38) -63.97 0.000013 0.71 -63.26 + 237. D(H 40,C 11,C 10,H 37) -179.54 -0.000032 0.75 -178.78 + 238. D(H 40,C 11,C 10,C 9) 58.39 -0.000119 0.96 59.35 + 239. D(H 39,C 11,C 10,H 38) -179.49 0.000022 0.70 -178.78 + 240. D(H 39,C 11,C 10,H 37) 64.94 -0.000023 0.75 65.69 + 241. D(H 39,C 11,C 10,C 9) -57.13 -0.000110 0.96 -56.17 + 242. D(C 12,C 11,C 10,H 38) 58.35 -0.000053 0.87 59.22 + 243. D(C 12,C 11,C 10,H 37) -57.22 -0.000098 0.91 -56.31 + 244. D(C 12,C 11,C 10,C 9) -179.29 -0.000186 1.12 -178.17 + 245. D(H 42,C 12,C 11,H 40) -179.96 0.000013 -0.27 -180.22 + 246. D(H 42,C 12,C 11,C 10) 57.74 0.000074 -0.42 57.32 + 247. D(H 41,C 12,C 11,H 40) 64.50 -0.000022 -0.22 64.28 + 248. D(H 41,C 12,C 11,H 39) -179.98 -0.000039 -0.21 -180.19 + 249. D(H 41,C 12,C 11,C 10) -57.80 0.000038 -0.37 -58.18 + 250. D(C 13,C 12,C 11,H 40) -57.80 0.000028 -0.35 -58.16 + 251. D(H 42,C 12,C 11,H 39) -64.44 -0.000003 -0.26 -64.69 + 252. D(C 13,C 12,C 11,H 39) 57.72 0.000012 -0.34 57.38 + 253. D(C 13,C 12,C 11,C 10) 179.89 0.000089 -0.51 179.39 + 254. D(H 44,C 13,C 12,H 42) 64.58 -0.000008 0.15 64.73 + 255. D(H 44,C 13,C 12,H 41) -179.87 0.000032 0.10 -179.77 + 256. D(H 44,C 13,C 12,C 11) -57.57 -0.000047 0.24 -57.33 + 257. D(H 43,C 13,C 12,H 42) -179.87 -0.000011 0.15 -179.72 + 258. D(H 43,C 13,C 12,H 41) -64.32 0.000028 0.10 -64.22 + 259. D(H 43,C 13,C 12,C 11) 57.98 -0.000051 0.25 58.23 + 260. D(C 14,C 13,C 12,H 42) -57.64 -0.000031 0.20 -57.44 + 261. D(C 14,C 13,C 12,H 41) 57.91 0.000009 0.16 58.06 + 262. D(C 14,C 13,C 12,C 11) -179.79 -0.000070 0.30 -179.49 + 263. D(H 46,C 14,C 13,H 44) 179.97 -0.000013 -0.23 179.74 + 264. D(H 46,C 14,C 13,H 43) 64.51 -0.000006 -0.23 64.28 + 265. D(H 46,C 14,C 13,C 12) -57.76 0.000035 -0.30 -58.06 + 266. D(H 45,C 14,C 13,H 44) -64.55 0.000009 -0.26 -64.81 + 267. D(H 45,C 14,C 13,H 43) 179.99 0.000016 -0.26 179.73 + 268. D(H 45,C 14,C 13,C 12) 57.71 0.000057 -0.33 57.39 + 269. D(C 15,C 14,C 13,H 44) 57.70 0.000009 -0.26 57.43 + 270. D(C 15,C 14,C 13,H 43) -57.76 0.000016 -0.27 -58.03 + 271. D(C 15,C 14,C 13,C 12) 179.96 0.000056 -0.33 179.63 + 272. D(H 47,C 15,C 14,C 13) 59.60 0.000037 -0.44 59.16 + 273. D(H 49,C 15,C 14,H 45) 62.02 0.000017 -0.41 61.60 + 274. D(H 49,C 15,C 14,C 13) -60.02 0.000022 -0.42 -60.43 + 275. D(H 48,C 15,C 14,H 46) 57.73 0.000033 -0.45 57.28 + 276. D(H 48,C 15,C 14,H 45) -58.20 0.000014 -0.42 -58.62 + 277. D(H 48,C 15,C 14,C 13) 179.77 0.000019 -0.43 179.34 + 278. D(H 47,C 15,C 14,H 46) -62.44 0.000050 -0.46 -62.90 + 279. D(H 49,C 15,C 14,H 46) 177.94 0.000035 -0.44 177.50 + 280. D(H 47,C 15,C 14,H 45) -178.37 0.000032 -0.43 -178.80 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.188218 2.166770 -0.089690 + C 7.743526 0.792524 0.391433 + C 6.371984 0.397035 -0.140411 + C 5.901335 -0.959211 0.371967 + C 4.569167 -1.429524 -0.206683 + C 3.387890 -0.523621 0.123973 + C 2.045930 -1.103203 -0.305450 + C 0.868297 -0.189791 0.009223 + C -0.484941 -0.798265 -0.336195 + C -1.658466 0.115977 -0.008770 + C -3.016743 -0.515467 -0.286842 + C -4.189152 0.393937 0.057411 + C -5.547739 -0.253847 -0.179144 + C -6.721354 0.648532 0.178463 + C -8.079526 -0.005255 -0.047186 + C -9.246676 0.900324 0.321169 + H 7.489232 2.940795 0.236357 + H 8.232588 2.204862 -1.180949 + H 9.176282 2.428499 0.293071 + H 8.479397 0.039099 0.091126 + H 7.723791 0.774514 1.486349 + H 6.396559 0.385064 -1.237042 + H 5.648308 1.170650 0.136877 + H 5.823577 -0.919988 1.464976 + H 6.669188 -1.708522 0.152021 + H 4.656995 -1.525951 -1.295379 + H 4.358434 -2.436300 0.169262 + H 3.368560 -0.338299 1.204979 + H 3.523619 0.454871 -0.348013 + H 1.897163 -2.068540 0.192623 + H 2.065036 -1.318235 -1.380275 + H 0.990613 0.759068 -0.526127 + H 0.884378 0.062521 1.076117 + H -0.510192 -1.059055 -1.400656 + H -0.601864 -1.742669 0.208281 + H -1.606529 0.403060 1.048122 + H -1.564560 1.047800 -0.578631 + H -3.103326 -1.446459 0.285621 + H -3.076931 -0.804573 -1.342581 + H -4.113115 0.698095 1.108016 + H -4.118287 1.317358 -0.529186 + H -5.628607 -0.556322 -1.229804 + H -5.612567 -1.178620 0.406090 + H -6.662308 1.572478 -0.408938 + H -6.637110 0.953681 1.228267 + H -8.134952 -0.930355 0.536370 + H -8.164269 -0.305335 -1.097108 + H -9.227544 1.823648 -0.263092 + H -10.206137 0.412787 0.139480 + H -9.209946 1.179049 1.377176 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.473489 4.094602 -0.169490 + 1 C 6.0000 0 12.011 14.633143 1.497654 0.739701 + 2 C 6.0000 0 12.011 12.041304 0.750288 -0.265339 + 3 C 6.0000 0 12.011 11.151907 -1.812646 0.702916 + 4 C 6.0000 0 12.011 8.634474 -2.701409 -0.390574 + 5 C 6.0000 0 12.011 6.402183 -0.989501 0.234275 + 6 C 6.0000 0 12.011 3.866248 -2.084751 -0.577217 + 7 C 6.0000 0 12.011 1.640844 -0.358654 0.017429 + 8 C 6.0000 0 12.011 -0.916406 -1.508502 -0.635316 + 9 C 6.0000 0 12.011 -3.134047 0.219164 -0.016573 + 10 C 6.0000 0 12.011 -5.700819 -0.974092 -0.542053 + 11 C 6.0000 0 12.011 -7.916350 0.744432 0.108491 + 12 C 6.0000 0 12.011 -10.483707 -0.479702 -0.338534 + 13 C 6.0000 0 12.011 -12.701518 1.225547 0.337246 + 14 C 6.0000 0 12.011 -15.268091 -0.009930 -0.089168 + 15 C 6.0000 0 12.011 -17.473686 1.701365 0.606922 + 16 H 1.0000 0 1.008 14.152598 5.557297 0.446649 + 17 H 1.0000 0 1.008 15.557337 4.166586 -2.231670 + 18 H 1.0000 0 1.008 17.340661 4.589199 0.553824 + 19 H 1.0000 0 1.008 16.023738 0.073886 0.172202 + 20 H 1.0000 0 1.008 14.595850 1.463618 2.808792 + 21 H 1.0000 0 1.008 12.087745 0.727665 -2.337671 + 22 H 1.0000 0 1.008 10.673755 2.212208 0.258659 + 23 H 1.0000 0 1.008 11.004966 -1.738525 2.768403 + 24 H 1.0000 0 1.008 12.602939 -3.228638 0.287278 + 25 H 1.0000 0 1.008 8.800446 -2.883630 -2.447912 + 26 H 1.0000 0 1.008 8.236246 -4.603940 0.319859 + 27 H 1.0000 0 1.008 6.365656 -0.639293 2.277080 + 28 H 1.0000 0 1.008 6.658675 0.859582 -0.657649 + 29 H 1.0000 0 1.008 3.585118 -3.908975 0.364005 + 30 H 1.0000 0 1.008 3.902352 -2.491103 -2.608341 + 31 H 1.0000 0 1.008 1.871987 1.434431 -0.994236 + 32 H 1.0000 0 1.008 1.671231 0.118148 2.033566 + 33 H 1.0000 0 1.008 -0.964123 -2.001323 -2.646857 + 34 H 1.0000 0 1.008 -1.137358 -3.293168 0.393593 + 35 H 1.0000 0 1.008 -3.035900 0.761673 1.980663 + 36 H 1.0000 0 1.008 -2.956590 1.980055 -1.093454 + 37 H 1.0000 0 1.008 -5.864436 -2.733411 0.539745 + 38 H 1.0000 0 1.008 -5.814556 -1.520423 -2.537110 + 39 H 1.0000 0 1.008 -7.772661 1.319208 2.093846 + 40 H 1.0000 0 1.008 -7.782434 2.489445 -1.000017 + 41 H 1.0000 0 1.008 -10.636525 -1.051296 -2.323993 + 42 H 1.0000 0 1.008 -10.606214 -2.227270 0.767398 + 43 H 1.0000 0 1.008 -12.589937 2.971552 -0.772781 + 44 H 1.0000 0 1.008 -12.542320 1.802195 2.321087 + 45 H 1.0000 0 1.008 -15.372832 -1.758117 1.013592 + 46 H 1.0000 0 1.008 -15.428232 -0.577000 -2.073234 + 47 H 1.0000 0 1.008 -17.437531 3.446195 -0.497172 + 48 H 1.0000 0 1.008 -19.286804 0.780055 0.263578 + 49 H 1.0000 0 1.008 -17.404275 2.228080 2.602485 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522426050880 0.00000000 0.00000000 + C 2 1 0 1.523284939994 112.76911357 0.00000000 + C 3 2 1 1.524285115960 113.05744674 181.78576488 + C 4 3 2 1.526663804010 114.59027488 183.59650712 + C 5 4 3 1.524929166224 114.25250539 297.86001238 + C 6 5 4 1.523539876909 113.27915353 187.53281779 + C 7 6 5 1.523207001122 113.24307081 180.73339458 + C 8 7 6 1.523419976865 113.60361660 183.64976962 + C 9 8 7 1.523222194090 113.32159086 179.54347763 + C 10 9 8 1.523470453687 113.50810747 182.91679601 + C 11 10 9 1.523176633943 113.42429257 179.28634663 + C 12 11 10 1.523594647424 113.41679749 181.82865450 + C 13 12 11 1.523004347767 113.50118955 179.38613235 + C 14 13 12 1.524134379446 113.43846571 180.50549786 + C 15 14 13 1.522497127118 113.08935212 179.63096149 + H 1 2 3 1.092703774215 110.99379655 60.29958856 + H 1 2 3 1.092824484455 111.03234057 300.89688332 + H 1 2 3 1.091458031303 111.71911083 180.56638479 + H 2 1 3 1.095144253747 109.75987641 122.12752176 + H 2 1 3 1.095241719486 109.63560042 238.12522547 + H 3 2 1 1.096971551283 109.37177784 59.53828497 + H 3 2 1 1.095023232895 108.85703752 304.14277796 + H 4 3 2 1.096473053412 108.97464682 61.07670860 + H 4 3 2 1.095189728542 108.95167084 305.93538008 + H 5 4 3 1.096481494645 109.48342796 60.73702441 + H 5 4 3 1.095144425723 108.72364297 176.10194174 + H 6 5 4 1.096946652431 109.12896483 309.23124033 + H 6 5 4 1.094824533198 109.96375094 65.13360507 + H 7 6 5 1.096396381575 109.05141399 58.90406292 + H 7 6 5 1.096289845129 109.60943922 303.31336995 + H 8 7 6 1.096309638955 109.38246104 60.95156282 + H 8 7 6 1.096440955146 109.12769882 305.49348787 + H 9 8 7 1.096233154852 109.61184810 302.19026694 + H 9 8 7 1.096368575724 109.03715944 57.75946569 + H 10 9 8 1.096418690181 109.13933077 304.79258596 + H 10 9 8 1.096291420102 109.41633248 60.28289194 + H 11 10 9 1.096337055538 109.09108589 57.38607535 + H 11 10 9 1.096261499463 109.51378081 301.86015477 + H 12 11 10 1.096386993493 109.19731918 303.82981082 + H 12 11 10 1.096277782448 109.40332363 59.35395897 + H 13 12 11 1.096319327196 109.38250405 301.82246146 + H 13 12 11 1.096315189598 109.17705371 57.31790363 + H 14 13 12 1.096450127103 109.38972787 58.22580955 + H 14 13 12 1.096494631724 109.29854254 302.67487030 + H 15 14 13 1.095180198320 109.18085125 57.38551777 + H 15 14 13 1.095247489452 109.17160588 301.93722556 + H 16 15 14 1.092819370850 111.08629008 59.16279871 + H 16 15 14 1.091451937848 111.58819635 179.34406378 + H 16 15 14 1.092788927368 111.08419093 299.56547790 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.876968295310 0.00000000 0.00000000 + C 2 1 0 2.878591360515 112.76911357 0.00000000 + C 3 2 1 2.880481419177 113.05744674 181.78576488 + C 4 3 2 2.884976488149 114.59027488 183.59650712 + C 5 4 3 2.881698497793 114.25250539 297.86001238 + C 6 5 4 2.879073121465 113.27915353 187.53281779 + C 7 6 5 2.878444077393 113.24307081 180.73339458 + C 8 7 6 2.878846543220 113.60361660 183.64976962 + C 9 8 7 2.878472787940 113.32159086 179.54347763 + C 10 9 8 2.878941930589 113.50810747 182.91679601 + C 11 10 9 2.878386691740 113.42429257 179.28634663 + C 12 11 10 2.879176622740 113.41679749 181.82865450 + C 13 12 11 2.878061118051 113.50118955 179.38613235 + C 14 13 12 2.880196568447 113.43846571 180.50549786 + C 15 14 13 2.877102609935 113.08935212 179.63096149 + H 1 2 3 2.064910878769 110.99379655 60.29958856 + H 1 2 3 2.065138988063 111.03234057 300.89688332 + H 1 2 3 2.062556765832 111.71911083 180.56638479 + H 2 1 3 2.069522716718 109.75987641 122.12752176 + H 2 1 3 2.069706900273 109.63560042 238.12522547 + H 3 2 1 2.072975808627 109.37177784 59.53828497 + H 3 2 1 2.069294020452 108.85703752 304.14277796 + H 4 3 2 2.072033784174 108.97464682 61.07670860 + H 4 3 2 2.069608651628 108.95167084 305.93538008 + H 5 4 3 2.072049735791 109.48342796 60.73702441 + H 5 4 3 2.069523041708 108.72364297 176.10194174 + H 6 5 4 2.072928756617 109.12896483 309.23124033 + H 6 5 4 2.068918532442 109.96375094 65.13360507 + H 7 6 5 2.071888895398 109.05141399 58.90406292 + H 7 6 5 2.071687570693 109.60943922 303.31336995 + H 8 7 6 2.071724975604 109.38246104 60.95156282 + H 8 7 6 2.071973127240 109.12769882 305.49348787 + H 9 8 7 2.071580441595 109.61184810 302.19026694 + H 9 8 7 2.071836349956 109.03715944 57.75946569 + H 10 9 8 2.071931052555 109.13933077 304.79258596 + H 10 9 8 2.071690546960 109.41633248 60.28289194 + H 11 10 9 2.071776785437 109.09108589 57.38607535 + H 11 10 9 2.071634005148 109.51378081 301.86015477 + H 12 11 10 2.071871154495 109.19731918 303.82981082 + H 12 11 10 2.071664775528 109.40332363 59.35395897 + H 13 12 11 2.071743283725 109.38250405 301.82246146 + H 13 12 11 2.071735464798 109.17705371 57.31790363 + H 14 13 12 2.071990459728 109.38972787 58.22580955 + H 14 13 12 2.072074561274 109.29854254 302.67487030 + H 15 14 13 2.069590642119 109.18085125 57.38551777 + H 15 14 13 2.069717803928 109.17160588 301.93722556 + H 16 15 14 2.065129324750 111.08629008 59.16279871 + H 16 15 14 2.062545250870 111.58819635 179.34406378 + H 16 15 14 2.065071794908 111.08419093 299.56547790 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26326 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52797 + la=0 lb=0: 9104 shell pairs + la=1 lb=0: 8149 shell pairs + la=1 lb=1: 1867 shell pairs + la=2 lb=0: 3092 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1469 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1019.173700170595 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.520e-05 +Time for diagonalization ... 0.075 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.042 sec +Total time needed ... 0.118 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203772 +Total number of batches ... 3212 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4075 +Time for grid setup = 0.978 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26125 +Total number of batches ... 440 +Average number of points per batch ... 59 +Average number of grid points per atom ... 522 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53554 +Total number of batches ... 864 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116036 +Total number of batches ... 1841 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.920 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -630.2463272917 0.000000000000 0.00290257 0.00004669 0.0347145 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -630.25117153 -0.0048442406 0.002269 0.002269 0.009142 0.000143 + *** Restarting incremental Fock matrix formation *** + 2 -630.26583489 -0.0146633578 0.002195 0.003176 0.002936 0.000054 + 3 -630.26691534 -0.0010804535 0.000685 0.001861 0.001621 0.000032 + 4 -630.26701788 -0.0001025355 0.000103 0.000216 0.000439 0.000006 + 5 -630.26701845 -0.0000005723 0.000030 0.000104 0.000219 0.000003 + 6 -630.26701854 -0.0000000913 0.000005 0.000014 0.000040 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Old exchange energy = -32.493951738 Eh +New exchange energy = -32.493973498 Eh +Exchange energy change after final integration = -0.000021760 Eh +Total energy after final integration = -630.267040313 Eh +Final COS-X integration done in = 14.267 sec +Total Energy : -630.26704031 Eh -17150.43808 eV + Last Energy change ... -1.0825e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 1 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 138.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016311002 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283351315022 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 1.0 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000222642 -0.000003495 -0.000027308 + 2 C : -0.000168697 -0.000215446 0.000008377 + 3 C : 0.000234908 0.000221404 -0.000055329 + 4 C : 0.000055672 0.000022215 -0.000003134 + 5 C : -0.000045551 -0.000086321 0.000095707 + 6 C : 0.000003899 0.000173906 -0.000125569 + 7 C : 0.000042211 -0.000038286 -0.000255477 + 8 C : -0.000043725 0.000052487 0.000037604 + 9 C : 0.000056961 0.000020692 -0.000297558 + 10 C : -0.000030773 0.000053857 0.000055106 + 11 C : 0.000038228 -0.000005083 -0.000245436 + 12 C : 0.000017859 0.000144546 0.000023826 + 13 C : -0.000014521 -0.000105172 -0.000099765 + 14 C : 0.000051588 0.000163181 0.000046121 + 15 C : -0.000016577 -0.000106893 0.000040118 + 16 C : -0.000048034 0.000096595 0.000171845 + 17 H : 0.000023265 -0.000050036 -0.000033079 + 18 H : -0.000076800 -0.000012612 0.000039642 + 19 H : -0.000011021 -0.000048032 0.000065936 + 20 H : -0.000035669 -0.000038337 0.000018824 + 21 H : 0.000064416 0.000002083 -0.000029188 + 22 H : -0.000043383 0.000062754 0.000002490 + 23 H : 0.000037610 -0.000067128 0.000016643 + 24 H : 0.000055049 0.000033885 -0.000051945 + 25 H : -0.000050639 -0.000037597 0.000130648 + 26 H : -0.000134714 -0.000075821 -0.000063716 + 27 H : 0.000110581 0.000023152 0.000021352 + 28 H : -0.000017688 -0.000098032 -0.000009674 + 29 H : 0.000063788 -0.000006923 0.000122726 + 30 H : 0.000057942 0.000053795 0.000078872 + 31 H : -0.000101967 -0.000103420 -0.000015717 + 32 H : 0.000096673 0.000069299 0.000029690 + 33 H : -0.000045365 -0.000085161 0.000002594 + 34 H : -0.000070694 -0.000088284 0.000009821 + 35 H : 0.000011744 0.000046851 0.000088545 + 36 H : -0.000009014 -0.000032316 0.000003741 + 37 H : 0.000108185 0.000072427 0.000003459 + 38 H : -0.000042883 0.000049977 0.000085853 + 39 H : -0.000053362 -0.000105365 0.000025872 + 40 H : 0.000008076 0.000022115 0.000002531 + 41 H : 0.000100234 0.000040912 -0.000024070 + 42 H : -0.000020568 -0.000094366 0.000025632 + 43 H : -0.000073453 0.000059284 0.000067457 + 44 H : 0.000083081 0.000010260 -0.000034746 + 45 H : 0.000027940 0.000059325 -0.000007440 + 46 H : -0.000073528 0.000046104 0.000043877 + 47 H : -0.000016422 -0.000043179 0.000016830 + 48 H : 0.000042451 -0.000036310 0.000015204 + 49 H : 0.000037846 0.000021583 -0.000157819 + 50 H : 0.000026630 0.000031836 -0.000005911 + +Difference to translation invariance: + : -0.0000108506 0.0000709075 -0.0001459383 + +Difference to rotation invariance: + : -0.0008360629 0.0006738504 -0.0077299456 + +Norm of the cartesian gradient ... 0.0010101734 +RMS gradient ... 0.0000824803 +MAX gradient ... 0.0002975580 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.066 sec + +One electron gradient .... 0.239 sec ( 1.2%) +RI-J Coulomb gradient .... 0.971 sec ( 4.8%) +COSX gradient .... 16.193 sec ( 80.7%) +XC gradient .... 1.799 sec ( 9.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283351315 Eh +Current gradient norm .... 0.001010173 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 .... 0.996665844 +Lowest eigenvalues of augmented Hessian: + -0.000097972 0.006854251 0.011477246 0.011548159 0.011599083 +Length of the computed step .... 0.081864589 +The final length of the internal step .... 0.081864589 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0048923450 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0661599515 RMS(Int)= 0.0049236252 + Iter 1: RMS(Cart)= 0.0020134830 RMS(Int)= 0.0006441147 + Iter 2: RMS(Cart)= 0.0000844682 RMS(Int)= 0.0000094932 + Iter 3: RMS(Cart)= 0.0000050525 RMS(Int)= 0.0000016190 + Iter 4: RMS(Cart)= 0.0000002236 RMS(Int)= 0.0000000323 + Iter 5: RMS(Cart)= 0.0000000131 RMS(Int)= 0.0000000042 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000979162 0.0000050000 NO + RMS gradient 0.0002021766 0.0001000000 NO + MAX gradient 0.0010639374 0.0003000000 NO + RMS step 0.0048923450 0.0020000000 NO + MAX step 0.0164749252 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.13 + Max(Dihed) 0.94 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) 1.5224 -0.000159 0.0002 1.5226 + 2. B(C 2,C 1) 1.5233 -0.000429 0.0004 1.5236 + 3. B(C 3,C 2) 1.5243 -0.000093 0.0001 1.5244 + 4. B(C 4,C 3) 1.5267 -0.000051 -0.0000 1.5267 + 5. B(C 5,C 4) 1.5249 -0.000186 0.0001 1.5250 + 6. B(C 6,C 5) 1.5235 -0.000066 0.0001 1.5236 + 7. B(C 7,C 6) 1.5232 -0.000101 0.0001 1.5233 + 8. B(C 8,C 7) 1.5234 -0.000105 0.0001 1.5235 + 9. B(C 9,C 8) 1.5232 -0.000071 0.0001 1.5233 + 10. B(C 10,C 9) 1.5235 -0.000045 0.0000 1.5235 + 11. B(C 11,C 10) 1.5232 -0.000042 0.0001 1.5233 + 12. B(C 12,C 11) 1.5236 0.000040 -0.0001 1.5235 + 13. B(C 13,C 12) 1.5230 -0.000023 0.0001 1.5231 + 14. B(C 14,C 13) 1.5241 0.000090 -0.0001 1.5240 + 15. B(C 15,C 14) 1.5225 -0.000019 0.0001 1.5226 + 16. B(H 16,C 0) 1.0927 -0.000040 0.0000 1.0928 + 17. B(H 17,C 0) 1.0928 -0.000056 0.0000 1.0929 + 18. B(H 18,C 0) 1.0915 0.000006 0.0000 1.0915 + 19. B(H 19,C 1) 1.0951 -0.000016 0.0000 1.0952 + 20. B(H 20,C 1) 1.0952 -0.000023 0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 -0.000010 0.0000 1.0970 + 22. B(H 22,C 2) 1.0950 -0.000056 0.0001 1.0951 + 23. B(H 23,C 3) 1.0965 -0.000054 0.0000 1.0965 + 24. B(H 24,C 3) 1.0952 -0.000042 0.0000 1.0952 + 25. B(H 25,C 4) 1.0965 0.000061 -0.0000 1.0965 + 26. B(H 26,C 4) 1.0951 -0.000046 0.0000 1.0952 + 27. B(H 27,C 5) 1.0969 -0.000024 -0.0000 1.0969 + 28. B(H 28,C 5) 1.0948 -0.000046 0.0001 1.0949 + 29. B(H 29,C 6) 1.0964 -0.000025 0.0000 1.0964 + 30. B(H 30,C 6) 1.0963 0.000035 0.0000 1.0963 + 31. B(H 31,C 7) 1.0963 0.000056 -0.0000 1.0963 + 32. B(H 32,C 7) 1.0964 -0.000016 -0.0000 1.0964 + 33. B(H 33,C 8) 1.0962 0.000014 0.0000 1.0963 + 34. B(H 34,C 8) 1.0964 0.000003 -0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 -0.000004 -0.0000 1.0964 + 36. B(H 36,C 9) 1.0963 0.000063 -0.0000 1.0963 + 37. B(H 37,C 10) 1.0963 0.000012 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0963 0.000008 0.0000 1.0963 + 39. B(H 39,C 11) 1.0964 0.000009 -0.0000 1.0964 + 40. B(H 40,C 11) 1.0963 0.000042 -0.0000 1.0963 + 41. B(H 41,C 12) 1.0963 0.000006 0.0000 1.0963 + 42. B(H 42,C 12) 1.0963 0.000002 0.0000 1.0963 + 43. B(H 43,C 13) 1.0965 0.000014 0.0000 1.0965 + 44. B(H 44,C 13) 1.0965 0.000011 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 0.000006 0.0000 1.0952 + 46. B(H 46,C 14) 1.0952 0.000001 -0.0000 1.0952 + 47. B(H 47,C 15) 1.0928 -0.000061 0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 -0.000005 0.0000 1.0915 + 49. B(H 49,C 15) 1.0928 0.000002 0.0000 1.0928 + 50. A(C 1,C 0,H 18) 111.72 -0.000077 -0.02 111.70 + 51. A(C 1,C 0,H 16) 110.99 -0.000011 0.02 111.01 + 52. A(H 16,C 0,H 17) 107.41 -0.000016 0.02 107.43 + 53. A(C 1,C 0,H 17) 111.03 0.000008 0.01 111.04 + 54. A(H 17,C 0,H 18) 107.76 0.000077 -0.02 107.74 + 55. A(H 16,C 0,H 18) 107.73 0.000024 -0.00 107.73 + 56. A(C 2,C 1,H 19) 109.31 0.000075 -0.02 109.28 + 57. A(C 0,C 1,C 2) 112.77 -0.000382 0.08 112.85 + 58. A(C 0,C 1,H 19) 109.76 0.000226 -0.05 109.71 + 59. A(C 0,C 1,H 20) 109.64 0.000002 0.00 109.64 + 60. A(H 19,C 1,H 20) 105.96 -0.000073 0.01 105.97 + 61. A(C 2,C 1,H 20) 109.18 0.000173 -0.01 109.17 + 62. A(C 1,C 2,C 3) 113.06 -0.000130 0.03 113.08 + 63. A(C 3,C 2,H 21) 109.47 0.000163 -0.07 109.39 + 64. A(C 1,C 2,H 22) 108.86 0.000006 0.02 108.88 + 65. A(H 21,C 2,H 22) 106.00 -0.000033 0.01 106.01 + 66. A(C 1,C 2,H 21) 109.37 0.000072 -0.04 109.33 + 67. A(C 3,C 2,H 22) 109.84 -0.000073 0.06 109.90 + 68. A(C 2,C 3,H 24) 108.95 0.000239 -0.08 108.87 + 69. A(C 2,C 3,C 4) 114.59 -0.000102 -0.02 114.57 + 70. A(H 23,C 3,H 24) 105.93 -0.000050 0.02 105.95 + 71. A(C 4,C 3,H 24) 108.96 0.000037 -0.05 108.91 + 72. A(C 4,C 3,H 23) 109.08 0.000053 0.05 109.13 + 73. A(C 2,C 3,H 23) 108.97 -0.000174 0.08 109.06 + 74. A(C 5,C 4,H 25) 109.24 0.000049 -0.00 109.24 + 75. A(C 3,C 4,H 26) 108.72 0.000057 0.03 108.75 + 76. A(H 25,C 4,H 26) 105.99 -0.000146 -0.01 105.98 + 77. A(C 5,C 4,H 26) 108.82 0.000478 -0.05 108.78 + 78. A(C 3,C 4,C 5) 114.25 -0.000875 0.10 114.35 + 79. A(C 3,C 4,H 25) 109.48 0.000487 -0.08 109.41 + 80. A(H 27,C 5,H 28) 106.02 0.000109 0.02 106.04 + 81. A(C 4,C 5,H 28) 109.96 -0.000305 0.01 109.97 + 82. A(C 4,C 5,C 6) 113.28 0.000749 -0.08 113.20 + 83. A(C 6,C 5,H 28) 109.13 -0.000050 -0.05 109.07 + 84. A(C 6,C 5,H 27) 109.06 -0.000367 0.08 109.14 + 85. A(C 4,C 5,H 27) 109.13 -0.000179 0.03 109.16 + 86. A(H 29,C 6,H 30) 105.97 -0.000164 -0.01 105.95 + 87. A(C 5,C 6,H 30) 109.61 0.000589 -0.12 109.49 + 88. A(C 5,C 6,C 7) 113.24 -0.001064 0.11 113.35 + 89. A(C 7,C 6,H 29) 109.22 0.000409 0.01 109.23 + 90. A(C 5,C 6,H 29) 109.05 0.000071 0.07 109.13 + 91. A(C 7,C 6,H 30) 109.49 0.000216 -0.06 109.43 + 92. A(C 6,C 7,C 8) 113.60 0.000800 -0.08 113.53 + 93. A(C 8,C 7,H 32) 109.00 -0.000463 0.11 109.11 + 94. A(C 6,C 7,H 32) 109.13 -0.000188 0.06 109.18 + 95. A(C 8,C 7,H 31) 109.52 0.000008 -0.08 109.44 + 96. A(C 6,C 7,H 31) 109.38 -0.000331 -0.02 109.37 + 97. A(H 31,C 7,H 32) 105.92 0.000128 0.01 105.94 + 98. A(H 33,C 8,H 34) 105.95 -0.000145 -0.01 105.94 + 99. A(C 7,C 8,H 34) 109.04 0.000047 0.08 109.12 + 100. A(C 9,C 8,H 33) 109.50 0.000238 -0.07 109.43 + 101. A(C 7,C 8,H 33) 109.61 0.000560 -0.13 109.49 + 102. A(C 7,C 8,C 9) 113.32 -0.000963 0.09 113.41 + 103. A(C 9,C 8,H 34) 109.15 0.000314 0.03 109.19 + 104. A(C 8,C 9,H 36) 109.42 -0.000296 -0.02 109.39 + 105. A(C 10,C 9,H 35) 109.07 -0.000407 0.09 109.16 + 106. A(C 8,C 9,H 35) 109.14 -0.000137 0.05 109.19 + 107. A(C 8,C 9,C 10) 113.51 0.000624 -0.05 113.46 + 108. A(H 35,C 9,H 36) 105.93 0.000093 0.01 105.94 + 109. A(C 10,C 9,H 36) 109.50 0.000087 -0.08 109.42 + 110. A(C 9,C 10,C 11) 113.42 -0.000703 0.05 113.48 + 111. A(H 37,C 10,H 38) 105.94 -0.000114 -0.00 105.94 + 112. A(C 11,C 10,H 38) 109.44 0.000185 -0.05 109.39 + 113. A(C 9,C 10,H 38) 109.51 0.000432 -0.10 109.41 + 114. A(C 11,C 10,H 37) 109.16 0.000190 0.04 109.20 + 115. A(C 9,C 10,H 37) 109.09 0.000047 0.06 109.15 + 116. A(C 10,C 11,C 12) 113.42 0.000333 -0.02 113.40 + 117. A(C 12,C 11,H 40) 109.43 0.000120 -0.06 109.37 + 118. A(C 10,C 11,H 40) 109.40 -0.000215 -0.02 109.39 + 119. A(C 12,C 11,H 39) 109.18 -0.000259 0.05 109.24 + 120. A(C 10,C 11,H 39) 109.20 -0.000045 0.03 109.23 + 121. A(H 39,C 11,H 40) 105.94 0.000046 0.01 105.95 + 122. A(C 11,C 12,C 13) 113.50 -0.000415 0.02 113.52 + 123. A(H 41,C 12,H 42) 105.93 -0.000073 0.00 105.94 + 124. A(C 13,C 12,H 42) 109.20 0.000074 0.02 109.23 + 125. A(C 11,C 12,H 42) 109.18 0.000090 0.03 109.20 + 126. A(C 13,C 12,H 41) 109.37 0.000128 -0.03 109.34 + 127. A(C 11,C 12,H 41) 109.38 0.000218 -0.05 109.33 + 128. A(C 12,C 13,C 14) 113.44 0.000069 0.01 113.45 + 129. A(H 43,C 13,H 44) 105.92 0.000005 0.01 105.93 + 130. A(C 14,C 13,H 44) 109.24 -0.000056 0.00 109.25 + 131. A(C 12,C 13,H 44) 109.30 0.000012 0.01 109.30 + 132. A(C 14,C 13,H 43) 109.28 0.000080 -0.02 109.25 + 133. A(C 12,C 13,H 43) 109.39 -0.000114 -0.00 109.39 + 134. A(C 13,C 14,C 15) 113.09 -0.000098 0.00 113.09 + 135. A(H 45,C 14,H 46) 105.99 -0.000021 0.01 105.99 + 136. A(C 15,C 14,H 46) 109.61 0.000035 -0.00 109.60 + 137. A(C 13,C 14,H 46) 109.17 0.000014 0.00 109.17 + 138. A(C 15,C 14,H 45) 109.56 -0.000025 0.01 109.56 + 139. A(C 13,C 14,H 45) 109.18 0.000100 -0.01 109.17 + 140. A(H 48,C 15,H 49) 107.72 0.000088 -0.02 107.70 + 141. A(H 47,C 15,H 49) 107.49 0.000020 0.00 107.49 + 142. A(C 14,C 15,H 49) 111.08 0.000020 -0.00 111.08 + 143. A(H 47,C 15,H 48) 107.69 0.000024 0.01 107.69 + 144. A(C 14,C 15,H 48) 111.59 -0.000088 0.00 111.59 + 145. A(C 14,C 15,H 47) 111.09 -0.000057 0.01 111.09 + 146. D(H 20,C 1,C 0,H 16) -61.58 0.000031 -0.11 -61.68 + 147. D(H 19,C 1,C 0,H 18) -57.31 -0.000039 -0.09 -57.40 + 148. D(C 2,C 1,C 0,H 16) 60.30 -0.000007 -0.07 60.23 + 149. D(H 20,C 1,C 0,H 18) 58.69 0.000002 -0.11 58.58 + 150. D(H 19,C 1,C 0,H 16) -177.57 -0.000011 -0.09 -177.66 + 151. D(H 19,C 1,C 0,H 17) 63.02 0.000011 -0.13 62.89 + 152. D(H 20,C 1,C 0,H 17) 179.02 0.000053 -0.15 178.87 + 153. D(C 2,C 1,C 0,H 18) -179.43 -0.000035 -0.08 -179.51 + 154. D(C 2,C 1,C 0,H 17) -59.10 0.000015 -0.11 -59.22 + 155. D(H 21,C 2,C 1,H 20) -178.33 -0.000058 -0.28 -178.61 + 156. D(H 21,C 2,C 1,C 0) 59.54 0.000074 -0.32 59.21 + 157. D(C 3,C 2,C 1,H 20) -56.08 0.000115 -0.39 -56.47 + 158. D(C 3,C 2,C 1,C 0) -178.21 0.000247 -0.43 -178.64 + 159. D(H 22,C 2,C 1,C 0) -55.86 0.000071 -0.33 -56.18 + 160. D(H 21,C 2,C 1,H 19) -62.84 -0.000008 -0.29 -63.13 + 161. D(H 22,C 2,C 1,H 20) 66.27 -0.000061 -0.28 65.99 + 162. D(C 3,C 2,C 1,H 19) 59.40 0.000165 -0.40 59.01 + 163. D(H 22,C 2,C 1,H 19) -178.24 -0.000012 -0.29 -178.53 + 164. D(H 24,C 3,C 2,H 21) 68.13 0.000079 -0.05 68.08 + 165. D(C 4,C 3,C 2,H 22) 61.79 -0.000068 0.08 61.88 + 166. D(H 23,C 3,C 2,H 21) -176.73 0.000054 -0.03 -176.76 + 167. D(H 23,C 3,C 2,C 1) 61.08 -0.000067 0.06 61.13 + 168. D(H 24,C 3,C 2,C 1) -54.06 -0.000043 0.03 -54.03 + 169. D(H 24,C 3,C 2,H 22) -175.87 0.000091 -0.05 -175.92 + 170. D(H 23,C 3,C 2,H 22) -60.73 0.000067 -0.03 -60.76 + 171. D(C 4,C 3,C 2,C 1) -176.40 -0.000202 0.17 -176.23 + 172. D(C 4,C 3,C 2,H 21) -54.21 -0.000080 0.08 -54.13 + 173. D(C 5,C 4,C 3,H 24) 175.53 0.000099 -0.50 175.02 + 174. D(H 25,C 4,C 3,C 2) 60.74 0.000181 -0.65 60.09 + 175. D(C 5,C 4,C 3,C 2) -62.14 0.000368 -0.66 -62.80 + 176. D(C 5,C 4,C 3,H 23) 60.32 0.000110 -0.53 59.79 + 177. D(H 26,C 4,C 3,H 24) 53.77 0.000034 -0.53 53.24 + 178. D(H 26,C 4,C 3,H 23) -61.44 0.000045 -0.55 -61.99 + 179. D(H 26,C 4,C 3,C 2) 176.10 0.000303 -0.68 175.42 + 180. D(H 25,C 4,C 3,H 24) -61.60 -0.000088 -0.49 -62.09 + 181. D(H 25,C 4,C 3,H 23) -176.80 -0.000077 -0.52 -177.32 + 182. D(H 28,C 5,C 4,H 26) -173.16 -0.000155 -0.60 -173.77 + 183. D(H 28,C 5,C 4,H 25) -57.87 -0.000041 -0.64 -58.51 + 184. D(H 28,C 5,C 4,C 3) 65.13 0.000012 -0.67 64.46 + 185. D(H 27,C 5,C 4,H 26) 70.94 -0.000012 -0.65 70.29 + 186. D(H 27,C 5,C 4,H 25) -173.78 0.000102 -0.68 -174.46 + 187. D(H 27,C 5,C 4,C 3) -50.77 0.000155 -0.72 -51.49 + 188. D(C 6,C 5,C 4,H 26) -50.76 0.000082 -0.72 -51.49 + 189. D(C 6,C 5,C 4,H 25) 64.53 0.000196 -0.76 63.77 + 190. D(C 6,C 5,C 4,C 3) -172.47 0.000249 -0.79 -173.26 + 191. D(H 30,C 6,C 5,H 28) 66.18 0.000056 -0.24 65.93 + 192. D(H 30,C 6,C 5,H 27) -178.43 -0.000043 -0.20 -178.63 + 193. D(H 30,C 6,C 5,C 4) -56.69 -0.000032 -0.16 -56.84 + 194. D(H 29,C 6,C 5,H 28) -178.23 0.000225 -0.28 -178.52 + 195. D(H 29,C 6,C 5,H 27) -62.83 0.000127 -0.24 -63.08 + 196. D(H 29,C 6,C 5,C 4) 58.90 0.000137 -0.20 58.70 + 197. D(C 7,C 6,C 5,H 28) -56.40 0.000084 -0.14 -56.55 + 198. D(C 7,C 6,C 5,H 27) 58.99 -0.000015 -0.10 58.89 + 199. D(C 7,C 6,C 5,C 4) -179.27 -0.000004 -0.06 -179.33 + 200. D(H 32,C 7,C 6,H 29) 67.23 -0.000061 -0.64 66.59 + 201. D(H 32,C 7,C 6,C 5) -54.51 0.000272 -0.82 -55.33 + 202. D(H 31,C 7,C 6,H 30) -61.69 -0.000043 -0.65 -62.34 + 203. D(H 31,C 7,C 6,H 29) -177.31 -0.000196 -0.60 -177.92 + 204. D(C 8,C 7,C 6,H 30) 61.00 0.000280 -0.81 60.19 + 205. D(H 31,C 7,C 6,C 5) 60.95 0.000138 -0.78 60.17 + 206. D(C 8,C 7,C 6,H 29) -54.62 0.000127 -0.77 -55.38 + 207. D(H 32,C 7,C 6,H 30) -177.15 0.000092 -0.69 -177.84 + 208. D(C 8,C 7,C 6,C 5) -176.35 0.000461 -0.94 -177.29 + 209. D(H 34,C 8,C 7,H 32) -64.16 0.000141 -0.13 -64.29 + 210. D(H 34,C 8,C 7,C 6) 57.76 0.000104 -0.04 57.72 + 211. D(H 33,C 8,C 7,H 32) -179.72 -0.000022 -0.10 -179.82 + 212. D(H 33,C 8,C 7,H 31) 64.81 0.000079 -0.13 64.68 + 213. D(H 33,C 8,C 7,C 6) -57.81 -0.000059 0.00 -57.81 + 214. D(C 9,C 8,C 7,H 32) 57.63 -0.000071 0.03 57.66 + 215. D(H 34,C 8,C 7,H 31) -179.62 0.000242 -0.17 -179.78 + 216. D(C 9,C 8,C 7,H 31) -57.83 0.000029 -0.01 -57.84 + 217. D(C 9,C 8,C 7,C 6) 179.54 -0.000108 0.13 179.67 + 218. D(H 36,C 9,C 8,H 34) -178.00 -0.000172 -0.58 -178.58 + 219. D(H 36,C 9,C 8,H 33) -62.43 -0.000038 -0.61 -63.04 + 220. D(H 36,C 9,C 8,C 7) 60.28 0.000191 -0.77 59.51 + 221. D(H 35,C 9,C 8,H 34) 66.51 -0.000043 -0.62 65.90 + 222. D(H 35,C 9,C 8,H 33) -177.92 0.000091 -0.65 -178.57 + 223. D(H 35,C 9,C 8,C 7) -55.21 0.000320 -0.80 -56.01 + 224. D(C 10,C 9,C 8,H 34) -55.36 0.000156 -0.74 -56.10 + 225. D(C 10,C 9,C 8,H 33) 60.21 0.000290 -0.77 59.44 + 226. D(C 10,C 9,C 8,C 7) -177.08 0.000519 -0.93 -178.01 + 227. D(H 38,C 10,C 9,H 36) 64.45 0.000080 -0.10 64.35 + 228. D(H 38,C 10,C 9,H 35) 179.95 0.000012 -0.07 179.87 + 229. D(H 38,C 10,C 9,C 8) -58.14 -0.000037 0.03 -58.11 + 230. D(H 37,C 10,C 9,H 36) 179.97 0.000209 -0.12 179.86 + 231. D(H 37,C 10,C 9,H 35) -64.53 0.000141 -0.10 -64.62 + 232. D(H 37,C 10,C 9,C 8) 57.39 0.000091 0.01 57.39 + 233. D(C 11,C 10,C 9,H 36) -58.13 0.000010 0.01 -58.11 + 234. D(C 11,C 10,C 9,H 35) 57.37 -0.000058 0.03 57.40 + 235. D(C 11,C 10,C 9,C 8) 179.29 -0.000107 0.13 179.42 + 236. D(H 40,C 11,C 10,H 38) -63.26 -0.000031 -0.43 -63.69 + 237. D(H 40,C 11,C 10,H 37) -178.78 -0.000103 -0.42 -179.20 + 238. D(H 40,C 11,C 10,C 9) 59.35 0.000176 -0.56 58.79 + 239. D(H 39,C 11,C 10,H 38) -178.78 0.000058 -0.45 -179.23 + 240. D(H 39,C 11,C 10,H 37) 65.69 -0.000014 -0.44 65.25 + 241. D(H 39,C 11,C 10,C 9) -56.17 0.000264 -0.58 -56.75 + 242. D(C 12,C 11,C 10,H 38) 59.22 0.000197 -0.53 58.68 + 243. D(C 12,C 11,C 10,H 37) -56.31 0.000124 -0.52 -56.83 + 244. D(C 12,C 11,C 10,C 9) -178.17 0.000403 -0.67 -178.84 + 245. D(H 42,C 12,C 11,H 40) 179.78 0.000123 -0.06 179.72 + 246. D(H 42,C 12,C 11,C 10) 57.32 0.000081 0.02 57.34 + 247. D(H 41,C 12,C 11,H 40) 64.28 0.000040 -0.05 64.23 + 248. D(H 41,C 12,C 11,H 39) 179.81 0.000018 -0.04 179.77 + 249. D(H 41,C 12,C 11,C 10) -58.18 -0.000002 0.03 -58.15 + 250. D(C 13,C 12,C 11,H 40) -58.16 0.000001 0.01 -58.15 + 251. D(H 42,C 12,C 11,H 39) -64.69 0.000101 -0.05 -64.74 + 252. D(C 13,C 12,C 11,H 39) 57.38 -0.000021 0.01 57.39 + 253. D(C 13,C 12,C 11,C 10) 179.39 -0.000041 0.08 179.47 + 254. D(H 44,C 13,C 12,H 42) 64.73 0.000009 -0.13 64.60 + 255. D(H 44,C 13,C 12,H 41) -179.77 0.000033 -0.13 -179.90 + 256. D(H 44,C 13,C 12,C 11) -57.33 0.000122 -0.20 -57.52 + 257. D(H 43,C 13,C 12,H 42) -179.72 -0.000042 -0.12 -179.84 + 258. D(H 43,C 13,C 12,H 41) -64.22 -0.000017 -0.12 -64.34 + 259. D(H 43,C 13,C 12,C 11) 58.23 0.000071 -0.19 58.04 + 260. D(C 14,C 13,C 12,H 42) -57.44 0.000025 -0.15 -57.59 + 261. D(C 14,C 13,C 12,H 41) 58.06 0.000050 -0.15 57.92 + 262. D(C 14,C 13,C 12,C 11) -179.49 0.000138 -0.22 -179.71 + 263. D(H 46,C 14,C 13,H 44) 179.74 0.000001 0.01 179.75 + 264. D(H 46,C 14,C 13,H 43) 64.28 -0.000018 0.02 64.30 + 265. D(H 46,C 14,C 13,C 12) -58.06 0.000023 0.03 -58.03 + 266. D(H 45,C 14,C 13,H 44) -64.81 0.000039 0.01 -64.80 + 267. D(H 45,C 14,C 13,H 43) 179.73 0.000020 0.02 179.74 + 268. D(H 45,C 14,C 13,C 12) 57.39 0.000061 0.03 57.42 + 269. D(C 15,C 14,C 13,H 44) 57.43 0.000012 0.02 57.45 + 270. D(C 15,C 14,C 13,H 43) -58.03 -0.000007 0.02 -58.01 + 271. D(C 15,C 14,C 13,C 12) 179.63 0.000034 0.03 179.66 + 272. D(H 47,C 15,C 14,C 13) 59.16 -0.000029 0.18 59.34 + 273. D(H 49,C 15,C 14,H 45) 61.60 0.000013 0.16 61.76 + 274. D(H 49,C 15,C 14,C 13) -60.43 -0.000030 0.17 -60.26 + 275. D(H 48,C 15,C 14,H 46) 57.28 -0.000073 0.19 57.47 + 276. D(H 48,C 15,C 14,H 45) -58.62 -0.000054 0.18 -58.44 + 277. D(H 48,C 15,C 14,C 13) 179.34 -0.000096 0.19 179.54 + 278. D(H 47,C 15,C 14,H 46) -62.90 -0.000006 0.18 -62.72 + 279. D(H 49,C 15,C 14,H 46) 177.50 -0.000006 0.17 177.67 + 280. D(H 47,C 15,C 14,H 45) -178.80 0.000013 0.17 -178.63 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.201979 2.160854 -0.159954 + C 7.756613 0.794308 0.342481 + C 6.374383 0.399901 -0.162853 + C 5.909199 -0.953068 0.363431 + C 4.567482 -1.423326 -0.192738 + C 3.388982 -0.523349 0.163418 + C 2.044141 -1.098651 -0.262972 + C 0.865817 -0.194899 0.076562 + C -0.485944 -0.795058 -0.288896 + C -1.662829 0.107395 0.059053 + C -3.017378 -0.511702 -0.261755 + C -4.195024 0.384660 0.098914 + C -5.549378 -0.247456 -0.196599 + C -6.729136 0.641390 0.174887 + C -8.083078 0.004568 -0.114945 + C -9.256533 0.896494 0.266880 + H 7.512330 2.942651 0.167590 + H 8.231457 2.186860 -1.252112 + H 9.196932 2.420710 0.205868 + H 8.483594 0.033944 0.037925 + H 7.754523 0.787582 1.437722 + H 6.380295 0.381635 -1.259666 + H 5.657707 1.177212 0.122439 + H 5.849665 -0.910445 1.457491 + H 6.672074 -1.704248 0.132631 + H 4.636621 -1.513519 -1.283285 + H 4.365736 -2.432766 0.181115 + H 3.380266 -0.353600 1.247084 + H 3.518569 0.461931 -0.296168 + H 1.901789 -2.073650 0.217867 + H 2.055218 -1.293490 -1.341769 + H 0.987419 0.767939 -0.433321 + H 0.880833 0.028756 1.149827 + H -0.506568 -1.024146 -1.360756 + H -0.603606 -1.755463 0.226641 + H -1.624017 0.354902 1.126444 + H -1.561681 1.059571 -0.474731 + H -3.112873 -1.464544 0.272015 + H -3.061554 -0.758764 -1.328922 + H -4.140743 0.641263 1.163446 + H -4.110153 1.333126 -0.444236 + H -5.606988 -0.500945 -1.261660 + H -5.629282 -1.197985 0.343805 + H -6.653340 1.591908 -0.366394 + H -6.669974 0.896026 1.239757 + H -8.155458 -0.946824 0.422706 + H -8.142557 -0.245200 -1.179668 + H -9.222048 1.845121 -0.274659 + H -10.212659 0.420635 0.041767 + H -9.243597 1.127345 1.334953 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.499493 4.083422 -0.302270 + 1 C 6.0000 0 12.011 14.657874 1.501024 0.647196 + 2 C 6.0000 0 12.011 12.045838 0.755704 -0.307747 + 3 C 6.0000 0 12.011 11.166767 -1.801038 0.686786 + 4 C 6.0000 0 12.011 8.631289 -2.689696 -0.364222 + 5 C 6.0000 0 12.011 6.404249 -0.988986 0.308815 + 6 C 6.0000 0 12.011 3.862867 -2.076150 -0.496945 + 7 C 6.0000 0 12.011 1.636158 -0.368305 0.144682 + 8 C 6.0000 0 12.011 -0.918302 -1.502442 -0.545934 + 9 C 6.0000 0 12.011 -3.142291 0.202948 0.111595 + 10 C 6.0000 0 12.011 -5.702019 -0.966976 -0.494646 + 11 C 6.0000 0 12.011 -7.927446 0.726901 0.186921 + 12 C 6.0000 0 12.011 -10.486806 -0.467623 -0.371519 + 13 C 6.0000 0 12.011 -12.716224 1.212052 0.330488 + 14 C 6.0000 0 12.011 -15.274803 0.008631 -0.217215 + 15 C 6.0000 0 12.011 -17.492312 1.694127 0.504331 + 16 H 1.0000 0 1.008 14.196247 5.560805 0.316699 + 17 H 1.0000 0 1.008 15.555200 4.132566 -2.366149 + 18 H 1.0000 0 1.008 17.379683 4.574478 0.389034 + 19 H 1.0000 0 1.008 16.031669 0.064145 0.071668 + 20 H 1.0000 0 1.008 14.653926 1.488314 2.716900 + 21 H 1.0000 0 1.008 12.057011 0.721185 -2.380425 + 22 H 1.0000 0 1.008 10.691516 2.224608 0.231377 + 23 H 1.0000 0 1.008 11.054265 -1.720491 2.754259 + 24 H 1.0000 0 1.008 12.608393 -3.220563 0.250636 + 25 H 1.0000 0 1.008 8.761943 -2.860136 -2.425057 + 26 H 1.0000 0 1.008 8.250045 -4.597262 0.342257 + 27 H 1.0000 0 1.008 6.387776 -0.668207 2.356648 + 28 H 1.0000 0 1.008 6.649132 0.872923 -0.559677 + 29 H 1.0000 0 1.008 3.593861 -3.918631 0.411709 + 30 H 1.0000 0 1.008 3.883799 -2.444341 -2.535576 + 31 H 1.0000 0 1.008 1.865952 1.451195 -0.818858 + 32 H 1.0000 0 1.008 1.664532 0.054341 2.172859 + 33 H 1.0000 0 1.008 -0.957275 -1.935356 -2.571456 + 34 H 1.0000 0 1.008 -1.140649 -3.317344 0.428290 + 35 H 1.0000 0 1.008 -3.068948 0.670667 2.128671 + 36 H 1.0000 0 1.008 -2.951150 2.002298 -0.897111 + 37 H 1.0000 0 1.008 -5.882478 -2.767586 0.514034 + 38 H 1.0000 0 1.008 -5.785498 -1.433856 -2.511299 + 39 H 1.0000 0 1.008 -7.824870 1.211812 2.198595 + 40 H 1.0000 0 1.008 -7.767063 2.519243 -0.839484 + 41 H 1.0000 0 1.008 -10.595672 -0.946649 -2.384192 + 42 H 1.0000 0 1.008 -10.637801 -2.263864 0.649698 + 43 H 1.0000 0 1.008 -12.572991 3.008270 -0.692383 + 44 H 1.0000 0 1.008 -12.604424 1.693245 2.342801 + 45 H 1.0000 0 1.008 -15.411582 -1.789239 0.798798 + 46 H 1.0000 0 1.008 -15.387203 -0.463361 -2.229249 + 47 H 1.0000 0 1.008 -17.427146 3.486773 -0.519030 + 48 H 1.0000 0 1.008 -19.299129 0.794885 0.078927 + 49 H 1.0000 0 1.008 -17.467867 2.130374 2.522695 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522576872240 0.00000000 0.00000000 + C 2 1 0 1.523639461126 112.84537371 0.00000000 + C 3 2 1 1.524433825302 113.08353334 181.35611416 + C 4 3 2 1.526653383777 114.56979724 183.76599749 + C 5 4 3 1.525013236482 114.34955378 297.20219689 + C 6 5 4 1.523607058713 113.19844684 186.74207497 + C 7 6 5 1.523318430711 113.35153248 180.67378867 + C 8 7 6 1.523486247839 113.52513391 182.70583996 + C 9 8 7 1.523334341258 113.41072166 179.66859318 + C 10 9 8 1.523484073284 113.45720228 181.99070664 + C 11 10 9 1.523284126834 113.47742878 179.42127452 + C 12 11 10 1.523540332459 113.40184158 181.16325628 + C 13 12 11 1.523113897751 113.52343870 179.46936495 + C 14 13 12 1.524042303124 113.44631215 180.29033035 + C 15 14 13 1.522602846753 113.09204297 179.66429179 + H 1 2 3 1.092752355222 111.01454162 60.22875548 + H 1 2 3 1.092864948123 111.04030758 300.78389407 + H 1 2 3 1.091459568288 111.69870051 180.49042488 + H 2 1 3 1.095175659734 109.70643486 122.10989481 + H 2 1 3 1.095262747673 109.63658732 238.08889152 + H 3 2 1 1.096981748922 109.33147687 59.21367437 + H 3 2 1 1.095092739844 108.87831954 303.81686115 + H 4 3 2 1.096506829878 109.05828510 61.13500640 + H 4 3 2 1.095225885121 108.86978629 305.96788897 + H 5 4 3 1.096452306893 109.40623811 60.08702837 + H 5 4 3 1.095188217039 108.75069688 175.41819517 + H 6 5 4 1.096915707902 109.15882795 308.51490345 + H 6 5 4 1.094891918287 109.97252678 64.46321269 + H 7 6 5 1.096400069320 109.12626920 58.70352706 + H 7 6 5 1.096306899270 109.48584599 303.15566229 + H 8 7 6 1.096278063653 109.36564574 60.17251265 + H 8 7 6 1.096423651725 109.18445010 304.67446833 + H 9 8 7 1.096262191735 109.48485783 302.19150118 + H 9 8 7 1.096357639442 109.11782370 57.72391535 + H 10 9 8 1.096397956700 109.19336028 303.98889255 + H 10 9 8 1.096263582105 109.39359293 59.51339414 + H 11 10 9 1.096329135186 109.15385213 57.39177866 + H 11 10 9 1.096282684861 109.41396248 301.88706296 + H 12 11 10 1.096366900156 109.22895800 303.24611407 + H 12 11 10 1.096268016365 109.38683717 58.79033316 + H 13 12 11 1.096325937384 109.33419683 301.84770622 + H 13 12 11 1.096324977230 109.20220409 57.33559071 + H 14 13 12 1.096454515649 109.38721074 58.03645349 + H 14 13 12 1.096489136264 109.30491086 302.47547186 + H 15 14 13 1.095195828234 109.16798524 57.41718234 + H 15 14 13 1.095242556295 109.17227340 301.96805598 + H 16 15 14 1.092862204138 111.09384648 59.33967720 + H 16 15 14 1.091464723711 111.59303408 179.53584940 + H 16 15 14 1.092812142624 111.08283114 299.73727169 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877253306376 0.00000000 0.00000000 + C 2 1 0 2.879261308364 112.84537371 0.00000000 + C 3 2 1 2.880762439107 113.08353334 181.35611416 + C 4 3 2 2.884956796764 114.56979724 183.76599749 + C 5 4 3 2.881857367556 114.34955378 297.20219689 + C 6 5 4 2.879200076678 113.19844684 186.74207497 + C 7 6 5 2.878654648799 113.35153248 180.67378867 + C 8 7 6 2.878971777211 113.52513391 182.70583996 + C 9 8 7 2.878684715376 113.41072166 179.66859318 + C 10 9 8 2.878967667898 113.45720228 181.99070664 + C 11 10 9 2.878589823866 113.47742878 179.42127452 + C 12 11 10 2.879073982330 113.40184158 181.16325628 + C 13 12 11 2.878268137518 113.52343870 179.46936495 + C 14 13 12 2.880022569416 113.44631215 180.29033035 + C 15 14 13 2.877302391093 113.09204297 179.66429179 + H 1 2 3 2.065002683566 111.01454162 60.22875548 + H 1 2 3 2.065215453314 111.04030758 300.78389407 + H 1 2 3 2.062559670311 111.69870051 180.49042488 + H 2 1 3 2.069582065433 109.70643486 122.10989481 + H 2 1 3 2.069746637788 109.63658732 238.08889152 + H 3 2 1 2.072995079372 109.33147687 59.21367437 + H 3 2 1 2.069425369551 108.87831954 303.81686115 + H 4 3 2 2.072097612444 109.05828510 61.13500640 + H 4 3 2 2.069676977661 108.86978629 305.96788897 + H 5 4 3 2.071994578934 109.40623811 60.08702837 + H 5 4 3 2.069605795301 108.75069688 175.41819517 + H 6 5 4 2.072870279931 109.15882795 308.51490345 + H 6 5 4 2.069045871807 109.97252678 64.46321269 + H 7 6 5 2.071895864227 109.12626920 58.70352706 + H 7 6 5 2.071719798349 109.48584599 303.15566229 + H 8 7 6 2.071665306930 109.36564574 60.17251265 + H 8 7 6 2.071940428515 109.18445010 304.67446833 + H 9 8 7 2.071635313352 109.48485783 302.19150118 + H 9 8 7 2.071815683378 109.11782370 57.72391535 + H 10 9 8 2.071891871954 109.19336028 303.98889255 + H 10 9 8 2.071637940770 109.39359293 59.51339414 + H 11 10 9 2.071761818141 109.15385213 57.39177866 + H 11 10 9 2.071674039747 109.41396248 301.88706296 + H 12 11 10 2.071833183591 109.22895800 303.24611407 + H 12 11 10 2.071646320307 109.38683717 58.79033316 + H 13 12 11 2.071755775170 109.33419683 301.84770622 + H 13 12 11 2.071753960741 109.20220409 57.33559071 + H 14 13 12 2.071998752878 109.38721074 58.03645349 + H 14 13 12 2.072064176358 109.30491086 302.47547186 + H 15 14 13 2.069620178375 109.16798524 57.41718234 + H 15 14 13 2.069708481614 109.17227340 301.96805598 + H 16 15 14 2.065210267935 111.09384648 59.33967720 + H 16 15 14 2.062569412650 111.59303408 179.53584940 + H 16 15 14 2.065115665383 111.08283114 299.73727169 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26311 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52790 + la=0 lb=0: 9096 shell pairs + la=1 lb=0: 8148 shell pairs + la=1 lb=1: 1866 shell pairs + la=2 lb=0: 3087 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1469 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1018.890783619062 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.508e-05 +Time for diagonalization ... 0.073 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.044 sec +Total time needed ... 0.119 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203839 +Total number of batches ... 3208 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4077 +Time for grid setup = 0.982 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26113 +Total number of batches ... 445 +Average number of points per batch ... 58 +Average number of grid points per atom ... 522 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53569 +Total number of batches ... 865 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116026 +Total number of batches ... 1843 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.924 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -630.2625724922 0.000000000000 0.00146976 0.00002178 0.0175359 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -630.26363029 -0.0010577965 0.000957 0.000957 0.004628 0.000067 + *** Restarting incremental Fock matrix formation *** + 2 -630.26682940 -0.0031991083 0.000924 0.001400 0.001498 0.000025 + 3 -630.26706548 -0.0002360833 0.000303 0.000823 0.000849 0.000015 + 4 -630.26708791 -0.0000224347 0.000045 0.000094 0.000214 0.000003 + 5 -630.26708804 -0.0000001291 0.000014 0.000045 0.000104 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Old exchange energy = -32.493768352 Eh +New exchange energy = -32.493776950 Eh +Exchange energy change after final integration = -0.000008598 Eh +Total energy after final integration = -630.267096658 Eh +Final COS-X integration done in = 14.361 sec +Total Energy : -630.26709666 Eh -17150.43961 eV + Last Energy change ... -1.5952e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.9920e-16 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 1 min 0 sec + +Maximum memory used throughout the entire SCF-calculation: 138.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016306062 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283402719590 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000105699 -0.000004332 -0.000043949 + 2 C : -0.000042689 -0.000091008 0.000018332 + 3 C : 0.000073021 0.000048129 -0.000044788 + 4 C : 0.000022343 -0.000002353 -0.000013410 + 5 C : -0.000016716 -0.000024831 0.000012255 + 6 C : -0.000012577 0.000064938 -0.000097361 + 7 C : 0.000056884 -0.000046871 -0.000130471 + 8 C : -0.000049596 0.000070626 -0.000012412 + 9 C : 0.000053915 -0.000031203 -0.000144013 + 10 C : -0.000068070 0.000047091 0.000028003 + 11 C : 0.000065359 0.000003830 -0.000138542 + 12 C : -0.000067374 0.000028905 0.000056859 + 13 C : 0.000063465 0.000028269 -0.000106415 + 14 C : -0.000056177 0.000007659 0.000081606 + 15 C : 0.000050139 0.000043573 -0.000049832 + 16 C : -0.000016818 0.000047665 0.000106167 + 17 H : 0.000013909 -0.000022164 -0.000000459 + 18 H : -0.000002753 -0.000002299 0.000018662 + 19 H : -0.000003947 -0.000036503 0.000058270 + 20 H : -0.000020381 -0.000025518 -0.000009494 + 21 H : 0.000027801 0.000007645 -0.000007673 + 22 H : -0.000008199 0.000014109 0.000002506 + 23 H : 0.000037154 -0.000023132 0.000018509 + 24 H : 0.000029529 0.000000844 -0.000014411 + 25 H : -0.000024392 -0.000028202 0.000035416 + 26 H : -0.000089686 -0.000051775 -0.000025382 + 27 H : 0.000067079 0.000003868 0.000016359 + 28 H : -0.000027063 -0.000104099 -0.000000507 + 29 H : 0.000023870 0.000007330 0.000076274 + 30 H : 0.000019840 0.000027766 0.000028976 + 31 H : -0.000052146 -0.000048152 0.000002356 + 32 H : 0.000048481 0.000019293 0.000030645 + 33 H : -0.000031570 -0.000075903 0.000004998 + 34 H : -0.000018464 -0.000023794 0.000013138 + 35 H : 0.000000525 0.000031188 0.000030744 + 36 H : -0.000012337 -0.000055050 0.000004244 + 37 H : 0.000041330 0.000026099 0.000020725 + 38 H : -0.000021208 0.000028171 0.000023791 + 39 H : -0.000003639 -0.000014383 0.000019701 + 40 H : 0.000005541 -0.000024931 -0.000000371 + 41 H : 0.000035304 0.000027011 0.000010051 + 42 H : 0.000005450 -0.000004120 0.000019005 + 43 H : -0.000036235 0.000024352 0.000012626 + 44 H : 0.000030540 0.000024628 0.000004285 + 45 H : 0.000013105 -0.000003733 -0.000004058 + 46 H : -0.000035166 0.000019411 0.000006157 + 47 H : 0.000008292 0.000022728 0.000009173 + 48 H : 0.000015829 0.000016839 0.000011438 + 49 H : 0.000011225 0.000035981 -0.000047632 + 50 H : -0.000000423 0.000018198 -0.000001372 + +Difference to translation invariance: + : -0.0000033966 0.0000017895 -0.0001112814 + +Difference to rotation invariance: + : 0.0012436566 0.0010029261 -0.0083697826 + +Norm of the cartesian gradient ... 0.0005301906 +RMS gradient ... 0.0000432899 +MAX gradient ... 0.0001440125 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.003 sec + +One electron gradient .... 0.233 sec ( 1.2%) +RI-J Coulomb gradient .... 0.919 sec ( 4.6%) +COSX gradient .... 16.193 sec ( 80.9%) +XC gradient .... 1.800 sec ( 9.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283402720 Eh +Current gradient norm .... 0.000530191 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 .... 0.999616110 +Lowest eigenvalues of augmented Hessian: + -0.000018013 0.008608102 0.011240941 0.011521768 0.011552910 +Length of the computed step .... 0.027716841 +The final length of the internal step .... 0.027716841 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0016563981 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0274583853 RMS(Int)= 0.0016547887 + Iter 1: RMS(Cart)= 0.0002087072 RMS(Int)= 0.0000383891 + Iter 2: RMS(Cart)= 0.0000022997 RMS(Int)= 0.0000002473 + Iter 3: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000053 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000514046 0.0000050000 NO + RMS gradient 0.0001093420 0.0001000000 NO + MAX gradient 0.0006015369 0.0003000000 NO + RMS step 0.0016563981 0.0020000000 YES + MAX step 0.0073385135 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.11 + Max(Dihed) 0.42 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5226 -0.000022 0.0000 1.5226 + 2. B(C 2,C 1) 1.5236 -0.000154 0.0002 1.5238 + 3. B(C 3,C 2) 1.5244 0.000037 -0.0001 1.5244 + 4. B(C 4,C 3) 1.5267 0.000008 -0.0001 1.5266 + 5. B(C 5,C 4) 1.5250 -0.000077 0.0001 1.5251 + 6. B(C 6,C 5) 1.5236 -0.000028 0.0000 1.5236 + 7. B(C 7,C 6) 1.5233 -0.000009 0.0000 1.5233 + 8. B(C 8,C 7) 1.5235 -0.000049 0.0001 1.5235 + 9. B(C 9,C 8) 1.5233 0.000017 -0.0000 1.5233 + 10. B(C 10,C 9) 1.5235 -0.000062 0.0000 1.5235 + 11. B(C 11,C 10) 1.5233 0.000029 -0.0000 1.5232 + 12. B(C 12,C 11) 1.5235 -0.000056 0.0000 1.5236 + 13. B(C 13,C 12) 1.5231 0.000033 -0.0001 1.5231 + 14. B(C 14,C 13) 1.5240 -0.000046 0.0000 1.5241 + 15. B(C 15,C 14) 1.5226 0.000029 -0.0000 1.5226 + 16. B(H 16,C 0) 1.0928 -0.000010 0.0000 1.0928 + 17. B(H 17,C 0) 1.0929 -0.000009 0.0000 1.0929 + 18. B(H 18,C 0) 1.0915 0.000004 -0.0000 1.0914 + 19. B(H 19,C 1) 1.0952 -0.000010 0.0000 1.0952 + 20. B(H 20,C 1) 1.0953 -0.000008 0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 -0.000005 0.0000 1.0970 + 22. B(H 22,C 2) 1.0951 -0.000024 0.0001 1.0952 + 23. B(H 23,C 3) 1.0965 -0.000005 0.0000 1.0965 + 24. B(H 24,C 3) 1.0952 -0.000018 0.0000 1.0952 + 25. B(H 25,C 4) 1.0965 0.000010 -0.0000 1.0964 + 26. B(H 26,C 4) 1.0952 -0.000016 0.0000 1.0952 + 27. B(H 27,C 5) 1.0969 -0.000008 -0.0000 1.0969 + 28. B(H 28,C 5) 1.0949 -0.000017 0.0000 1.0949 + 29. B(H 29,C 6) 1.0964 -0.000013 0.0000 1.0964 + 30. B(H 30,C 6) 1.0963 -0.000005 0.0000 1.0963 + 31. B(H 31,C 7) 1.0963 0.000009 -0.0000 1.0962 + 32. B(H 32,C 7) 1.0964 -0.000007 -0.0000 1.0964 + 33. B(H 33,C 8) 1.0963 -0.000014 0.0000 1.0963 + 34. B(H 34,C 8) 1.0964 -0.000007 0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 -0.000008 0.0000 1.0964 + 36. B(H 36,C 9) 1.0963 0.000012 -0.0000 1.0962 + 37. B(H 37,C 10) 1.0963 -0.000001 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0963 -0.000018 0.0000 1.0963 + 39. B(H 39,C 11) 1.0964 -0.000010 0.0000 1.0964 + 40. B(H 40,C 11) 1.0963 0.000013 -0.0000 1.0962 + 41. B(H 41,C 12) 1.0963 -0.000017 0.0000 1.0963 + 42. B(H 42,C 12) 1.0963 0.000002 -0.0000 1.0963 + 43. B(H 43,C 13) 1.0965 0.000009 -0.0000 1.0964 + 44. B(H 44,C 13) 1.0965 -0.000012 0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 0.000007 -0.0000 1.0952 + 46. B(H 46,C 14) 1.0952 -0.000010 0.0000 1.0952 + 47. B(H 47,C 15) 1.0929 -0.000006 0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 -0.000003 -0.0000 1.0915 + 49. B(H 49,C 15) 1.0928 -0.000008 0.0000 1.0928 + 50. A(C 1,C 0,H 18) 111.70 -0.000052 0.02 111.71 + 51. A(C 1,C 0,H 16) 111.01 0.000014 -0.00 111.01 + 52. A(H 16,C 0,H 17) 107.43 -0.000016 -0.00 107.43 + 53. A(C 1,C 0,H 17) 111.04 0.000022 -0.01 111.03 + 54. A(H 17,C 0,H 18) 107.74 0.000027 -0.01 107.73 + 55. A(H 16,C 0,H 18) 107.73 0.000006 0.01 107.74 + 56. A(C 2,C 1,H 19) 109.28 0.000044 -0.01 109.28 + 57. A(C 0,C 1,C 2) 112.85 -0.000178 0.02 112.86 + 58. A(C 0,C 1,H 19) 109.71 0.000081 -0.01 109.69 + 59. A(C 0,C 1,H 20) 109.64 0.000008 0.02 109.65 + 60. A(H 19,C 1,H 20) 105.97 -0.000023 -0.01 105.96 + 61. A(C 2,C 1,H 20) 109.17 0.000079 -0.01 109.16 + 62. A(C 1,C 2,C 3) 113.08 0.000159 -0.03 113.05 + 63. A(C 3,C 2,H 21) 109.39 -0.000026 -0.01 109.39 + 64. A(C 1,C 2,H 22) 108.88 -0.000082 0.03 108.91 + 65. A(H 21,C 2,H 22) 106.01 0.000024 0.00 106.01 + 66. A(C 1,C 2,H 21) 109.33 -0.000032 -0.01 109.32 + 67. A(C 3,C 2,H 22) 109.90 -0.000053 0.01 109.91 + 68. A(C 2,C 3,H 24) 108.87 0.000136 -0.03 108.84 + 69. A(C 2,C 3,C 4) 114.57 -0.000295 0.04 114.61 + 70. A(H 23,C 3,H 24) 105.95 -0.000058 -0.00 105.95 + 71. A(C 4,C 3,H 24) 108.91 0.000090 -0.02 108.89 + 72. A(C 4,C 3,H 23) 109.13 0.000107 -0.00 109.13 + 73. A(C 2,C 3,H 23) 109.06 0.000037 0.01 109.07 + 74. A(C 5,C 4,H 25) 109.24 0.000066 0.01 109.25 + 75. A(C 3,C 4,H 26) 108.75 0.000117 -0.02 108.73 + 76. A(H 25,C 4,H 26) 105.98 -0.000066 -0.01 105.97 + 77. A(C 5,C 4,H 26) 108.78 0.000173 -0.04 108.74 + 78. A(C 3,C 4,C 5) 114.35 -0.000397 0.06 114.41 + 79. A(C 3,C 4,H 25) 109.41 0.000129 -0.01 109.40 + 80. A(H 27,C 5,H 28) 106.04 0.000072 0.01 106.05 + 81. A(C 4,C 5,H 28) 109.97 -0.000134 0.02 110.00 + 82. A(C 4,C 5,C 6) 113.20 0.000448 -0.08 113.12 + 83. A(C 6,C 5,H 28) 109.07 -0.000168 0.03 109.11 + 84. A(C 6,C 5,H 27) 109.14 -0.000101 0.01 109.15 + 85. A(C 4,C 5,H 27) 109.16 -0.000141 0.01 109.17 + 86. A(H 29,C 6,H 30) 105.95 -0.000092 -0.02 105.93 + 87. A(C 5,C 6,H 30) 109.49 0.000183 -0.02 109.46 + 88. A(C 5,C 6,C 7) 113.35 -0.000602 0.11 113.46 + 89. A(C 7,C 6,H 29) 109.23 0.000194 -0.04 109.20 + 90. A(C 5,C 6,H 29) 109.13 0.000193 -0.03 109.09 + 91. A(C 7,C 6,H 30) 109.43 0.000159 -0.01 109.42 + 92. A(C 6,C 7,C 8) 113.53 0.000523 -0.10 113.43 + 93. A(C 8,C 7,H 32) 109.11 -0.000146 0.02 109.13 + 94. A(C 6,C 7,H 32) 109.18 -0.000154 0.02 109.20 + 95. A(C 8,C 7,H 31) 109.44 -0.000161 0.02 109.46 + 96. A(C 6,C 7,H 31) 109.37 -0.000179 0.04 109.40 + 97. A(H 31,C 7,H 32) 105.94 0.000088 0.01 105.95 + 98. A(H 33,C 8,H 34) 105.94 -0.000085 -0.02 105.92 + 99. A(C 7,C 8,H 34) 109.12 0.000192 -0.02 109.09 + 100. A(C 9,C 8,H 33) 109.43 0.000184 -0.02 109.41 + 101. A(C 7,C 8,H 33) 109.48 0.000164 -0.03 109.46 + 102. A(C 7,C 8,C 9) 113.41 -0.000583 0.11 113.52 + 103. A(C 9,C 8,H 34) 109.19 0.000161 -0.02 109.16 + 104. A(C 8,C 9,H 36) 109.39 -0.000159 0.03 109.43 + 105. A(C 10,C 9,H 35) 109.16 -0.000130 0.02 109.18 + 106. A(C 8,C 9,H 35) 109.19 -0.000147 0.02 109.21 + 107. A(C 8,C 9,C 10) 113.46 0.000473 -0.09 113.37 + 108. A(H 35,C 9,H 36) 105.94 0.000079 0.01 105.96 + 109. A(C 10,C 9,H 36) 109.42 -0.000141 0.01 109.43 + 110. A(C 9,C 10,C 11) 113.48 -0.000468 0.09 113.57 + 111. A(H 37,C 10,H 38) 105.94 -0.000070 -0.02 105.92 + 112. A(C 11,C 10,H 38) 109.39 0.000160 -0.02 109.37 + 113. A(C 9,C 10,H 38) 109.41 0.000127 -0.03 109.39 + 114. A(C 11,C 10,H 37) 109.20 0.000111 -0.01 109.18 + 115. A(C 9,C 10,H 37) 109.15 0.000166 -0.02 109.13 + 116. A(C 10,C 11,C 12) 113.40 0.000335 -0.06 113.34 + 117. A(C 12,C 11,H 40) 109.37 -0.000100 0.01 109.38 + 118. A(C 10,C 11,H 40) 109.39 -0.000119 0.03 109.42 + 119. A(C 12,C 11,H 39) 109.24 -0.000082 0.01 109.25 + 120. A(C 10,C 11,H 39) 109.23 -0.000107 0.01 109.24 + 121. A(H 39,C 11,H 40) 105.95 0.000055 0.01 105.96 + 122. A(C 11,C 12,C 13) 113.52 -0.000284 0.06 113.58 + 123. A(H 41,C 12,H 42) 105.94 -0.000045 -0.01 105.93 + 124. A(C 13,C 12,H 42) 109.23 0.000050 -0.01 109.22 + 125. A(C 11,C 12,H 42) 109.20 0.000124 -0.02 109.18 + 126. A(C 13,C 12,H 41) 109.34 0.000107 -0.01 109.33 + 127. A(C 11,C 12,H 41) 109.33 0.000064 -0.01 109.32 + 128. A(C 12,C 13,C 14) 113.45 0.000155 -0.03 113.42 + 129. A(H 43,C 13,H 44) 105.93 0.000026 0.00 105.93 + 130. A(C 14,C 13,H 44) 109.25 -0.000022 -0.00 109.24 + 131. A(C 12,C 13,H 44) 109.30 -0.000050 0.00 109.31 + 132. A(C 14,C 13,H 43) 109.25 -0.000050 0.01 109.26 + 133. A(C 12,C 13,H 43) 109.39 -0.000068 0.02 109.41 + 134. A(C 13,C 14,C 15) 113.09 -0.000063 0.01 113.11 + 135. A(H 45,C 14,H 46) 105.99 -0.000009 -0.00 105.99 + 136. A(C 15,C 14,H 46) 109.60 0.000030 0.00 109.61 + 137. A(C 13,C 14,H 46) 109.17 -0.000003 0.00 109.17 + 138. A(C 15,C 14,H 45) 109.56 -0.000006 0.00 109.56 + 139. A(C 13,C 14,H 45) 109.17 0.000055 -0.02 109.15 + 140. A(H 48,C 15,H 49) 107.70 0.000018 -0.01 107.69 + 141. A(H 47,C 15,H 49) 107.49 0.000002 -0.00 107.49 + 142. A(C 14,C 15,H 49) 111.08 0.000023 -0.01 111.08 + 143. A(H 47,C 15,H 48) 107.69 0.000002 0.00 107.70 + 144. A(C 14,C 15,H 48) 111.59 -0.000019 0.01 111.60 + 145. A(C 14,C 15,H 47) 111.09 -0.000024 0.01 111.10 + 146. D(H 20,C 1,C 0,H 16) -61.68 0.000012 0.05 -61.64 + 147. D(H 19,C 1,C 0,H 18) -57.40 -0.000029 0.07 -57.33 + 148. D(C 2,C 1,C 0,H 16) 60.23 -0.000002 0.06 60.29 + 149. D(H 20,C 1,C 0,H 18) 58.58 -0.000006 0.06 58.64 + 150. D(H 19,C 1,C 0,H 16) -177.66 -0.000011 0.06 -177.60 + 151. D(H 19,C 1,C 0,H 17) 62.89 -0.000015 0.07 62.96 + 152. D(H 20,C 1,C 0,H 17) 178.87 0.000008 0.06 178.93 + 153. D(C 2,C 1,C 0,H 18) -179.51 -0.000021 0.08 -179.43 + 154. D(C 2,C 1,C 0,H 17) -59.22 -0.000007 0.08 -59.14 + 155. D(H 21,C 2,C 1,H 20) -178.61 -0.000053 0.02 -178.59 + 156. D(H 21,C 2,C 1,C 0) 59.21 0.000001 -0.01 59.20 + 157. D(C 3,C 2,C 1,H 20) -56.47 -0.000000 -0.02 -56.49 + 158. D(C 3,C 2,C 1,C 0) -178.64 0.000053 -0.05 -178.69 + 159. D(H 22,C 2,C 1,C 0) -56.18 0.000035 -0.03 -56.21 + 160. D(H 21,C 2,C 1,H 19) -63.13 -0.000013 -0.00 -63.14 + 161. D(H 22,C 2,C 1,H 20) 65.99 -0.000019 0.00 66.00 + 162. D(C 3,C 2,C 1,H 19) 59.01 0.000040 -0.04 58.97 + 163. D(H 22,C 2,C 1,H 19) -178.53 0.000021 -0.02 -178.55 + 164. D(H 24,C 3,C 2,H 21) 68.08 0.000010 0.02 68.10 + 165. D(C 4,C 3,C 2,H 22) 61.88 -0.000021 0.05 61.93 + 166. D(H 23,C 3,C 2,H 21) -176.76 0.000034 0.02 -176.74 + 167. D(H 23,C 3,C 2,C 1) 61.14 -0.000015 0.05 61.19 + 168. D(H 24,C 3,C 2,C 1) -54.03 -0.000039 0.06 -53.97 + 169. D(H 24,C 3,C 2,H 22) -175.92 -0.000005 0.03 -175.89 + 170. D(H 23,C 3,C 2,H 22) -60.76 0.000019 0.02 -60.73 + 171. D(C 4,C 3,C 2,C 1) -176.23 -0.000054 0.09 -176.15 + 172. D(C 4,C 3,C 2,H 21) -54.13 -0.000005 0.05 -54.08 + 173. D(C 5,C 4,C 3,H 24) 175.02 0.000056 -0.05 174.98 + 174. D(H 25,C 4,C 3,C 2) 60.09 -0.000001 -0.02 60.07 + 175. D(C 5,C 4,C 3,C 2) -62.80 0.000096 -0.07 -62.87 + 176. D(C 5,C 4,C 3,H 23) 59.79 0.000018 -0.03 59.76 + 177. D(H 26,C 4,C 3,H 24) 53.24 0.000015 -0.02 53.22 + 178. D(H 26,C 4,C 3,H 23) -61.99 -0.000023 -0.01 -62.00 + 179. D(H 26,C 4,C 3,C 2) 175.42 0.000055 -0.05 175.37 + 180. D(H 25,C 4,C 3,H 24) -62.09 -0.000041 0.01 -62.08 + 181. D(H 25,C 4,C 3,H 23) -177.32 -0.000079 0.02 -177.30 + 182. D(H 28,C 5,C 4,H 26) -173.77 -0.000106 0.40 -173.37 + 183. D(H 28,C 5,C 4,H 25) -58.51 -0.000053 0.37 -58.14 + 184. D(H 28,C 5,C 4,C 3) 64.46 -0.000115 0.42 64.88 + 185. D(H 27,C 5,C 4,H 26) 70.29 -0.000037 0.36 70.65 + 186. D(H 27,C 5,C 4,H 25) -174.46 0.000016 0.34 -174.12 + 187. D(H 27,C 5,C 4,C 3) -51.49 -0.000046 0.38 -51.10 + 188. D(C 6,C 5,C 4,H 26) -51.49 -0.000108 0.40 -51.09 + 189. D(C 6,C 5,C 4,H 25) 63.77 -0.000055 0.38 64.14 + 190. D(C 6,C 5,C 4,C 3) -173.26 -0.000117 0.42 -172.84 + 191. D(H 30,C 6,C 5,H 28) 65.93 -0.000019 -0.08 65.86 + 192. D(H 30,C 6,C 5,H 27) -178.63 -0.000081 -0.04 -178.67 + 193. D(H 30,C 6,C 5,C 4) -56.84 -0.000032 -0.08 -56.92 + 194. D(H 29,C 6,C 5,H 28) -178.52 0.000079 -0.13 -178.65 + 195. D(H 29,C 6,C 5,H 27) -63.08 0.000017 -0.10 -63.18 + 196. D(H 29,C 6,C 5,C 4) 58.70 0.000066 -0.13 58.57 + 197. D(C 7,C 6,C 5,H 28) -56.55 0.000059 -0.13 -56.68 + 198. D(C 7,C 6,C 5,H 27) 58.89 -0.000003 -0.09 58.80 + 199. D(C 7,C 6,C 5,C 4) -179.33 0.000046 -0.13 -179.45 + 200. D(H 32,C 7,C 6,H 29) 66.59 -0.000040 0.23 66.81 + 201. D(H 32,C 7,C 6,C 5) -55.33 -0.000018 0.22 -55.10 + 202. D(H 31,C 7,C 6,H 30) -62.34 -0.000033 0.22 -62.12 + 203. D(H 31,C 7,C 6,H 29) -177.92 -0.000118 0.27 -177.65 + 204. D(C 8,C 7,C 6,H 30) 60.19 -0.000010 0.21 60.40 + 205. D(H 31,C 7,C 6,C 5) 60.17 -0.000097 0.26 60.44 + 206. D(C 8,C 7,C 6,H 29) -55.38 -0.000096 0.26 -55.13 + 207. D(H 32,C 7,C 6,H 30) -177.84 0.000046 0.18 -177.66 + 208. D(C 8,C 7,C 6,C 5) -177.29 -0.000074 0.25 -177.04 + 209. D(H 34,C 8,C 7,H 32) -64.29 0.000015 -0.09 -64.38 + 210. D(H 34,C 8,C 7,C 6) 57.72 0.000066 -0.12 57.60 + 211. D(H 33,C 8,C 7,H 32) -179.82 -0.000081 -0.04 -179.86 + 212. D(H 33,C 8,C 7,H 31) 64.68 -0.000017 -0.07 64.61 + 213. D(H 33,C 8,C 7,C 6) -57.81 -0.000030 -0.07 -57.87 + 214. D(C 9,C 8,C 7,H 32) 57.66 -0.000035 -0.07 57.59 + 215. D(H 34,C 8,C 7,H 31) -179.78 0.000080 -0.13 -179.91 + 216. D(C 9,C 8,C 7,H 31) -57.84 0.000029 -0.10 -57.94 + 217. D(C 9,C 8,C 7,C 6) 179.67 0.000016 -0.10 179.57 + 218. D(H 36,C 9,C 8,H 34) -178.58 -0.000109 0.15 -178.43 + 219. D(H 36,C 9,C 8,H 33) -63.04 -0.000019 0.10 -62.94 + 220. D(H 36,C 9,C 8,C 7) 59.51 -0.000076 0.12 59.64 + 221. D(H 35,C 9,C 8,H 34) 65.90 -0.000034 0.11 66.00 + 222. D(H 35,C 9,C 8,H 33) -178.57 0.000056 0.06 -178.51 + 223. D(H 35,C 9,C 8,C 7) -56.01 -0.000001 0.08 -55.93 + 224. D(C 10,C 9,C 8,H 34) -56.10 -0.000081 0.13 -55.98 + 225. D(C 10,C 9,C 8,H 33) 59.44 0.000009 0.08 59.51 + 226. D(C 10,C 9,C 8,C 7) -178.01 -0.000048 0.10 -177.91 + 227. D(H 38,C 10,C 9,H 36) 64.35 -0.000007 -0.09 64.26 + 228. D(H 38,C 10,C 9,H 35) 179.87 -0.000063 -0.06 179.81 + 229. D(H 38,C 10,C 9,C 8) -58.11 -0.000025 -0.08 -58.19 + 230. D(H 37,C 10,C 9,H 36) 179.86 0.000072 -0.14 179.72 + 231. D(H 37,C 10,C 9,H 35) -64.62 0.000016 -0.11 -64.73 + 232. D(H 37,C 10,C 9,C 8) 57.39 0.000054 -0.13 57.27 + 233. D(C 11,C 10,C 9,H 36) -58.12 0.000018 -0.11 -58.22 + 234. D(C 11,C 10,C 9,H 35) 57.40 -0.000038 -0.08 57.33 + 235. D(C 11,C 10,C 9,C 8) 179.42 -0.000001 -0.10 179.32 + 236. D(H 40,C 11,C 10,H 38) -63.69 -0.000011 0.03 -63.66 + 237. D(H 40,C 11,C 10,H 37) -179.20 -0.000078 0.07 -179.14 + 238. D(H 40,C 11,C 10,C 9) 58.79 -0.000054 0.04 58.83 + 239. D(H 39,C 11,C 10,H 38) -179.23 0.000049 -0.00 -179.24 + 240. D(H 39,C 11,C 10,H 37) 65.25 -0.000017 0.03 65.28 + 241. D(H 39,C 11,C 10,C 9) -56.75 0.000007 0.01 -56.75 + 242. D(C 12,C 11,C 10,H 38) 58.68 0.000004 0.02 58.70 + 243. D(C 12,C 11,C 10,H 37) -56.83 -0.000062 0.05 -56.78 + 244. D(C 12,C 11,C 10,C 9) -178.84 -0.000038 0.03 -178.81 + 245. D(H 42,C 12,C 11,H 40) 179.72 0.000046 -0.11 179.61 + 246. D(H 42,C 12,C 11,C 10) 57.34 0.000042 -0.11 57.23 + 247. D(H 41,C 12,C 11,H 40) 64.23 -0.000004 -0.08 64.15 + 248. D(H 41,C 12,C 11,H 39) 179.77 -0.000039 -0.06 179.71 + 249. D(H 41,C 12,C 11,C 10) -58.15 -0.000008 -0.08 -58.23 + 250. D(C 13,C 12,C 11,H 40) -58.15 0.000007 -0.09 -58.24 + 251. D(H 42,C 12,C 11,H 39) -64.74 0.000011 -0.09 -64.83 + 252. D(C 13,C 12,C 11,H 39) 57.39 -0.000028 -0.07 57.32 + 253. D(C 13,C 12,C 11,C 10) 179.47 0.000003 -0.09 179.38 + 254. D(H 44,C 13,C 12,H 42) 64.60 -0.000003 0.03 64.62 + 255. D(H 44,C 13,C 12,H 41) -179.90 0.000030 0.01 -179.89 + 256. D(H 44,C 13,C 12,C 11) -57.52 -0.000005 0.02 -57.50 + 257. D(H 43,C 13,C 12,H 42) -179.84 -0.000037 0.05 -179.80 + 258. D(H 43,C 13,C 12,H 41) -64.34 -0.000005 0.03 -64.31 + 259. D(H 43,C 13,C 12,C 11) 58.04 -0.000040 0.04 58.08 + 260. D(C 14,C 13,C 12,H 42) -57.59 -0.000045 0.05 -57.54 + 261. D(C 14,C 13,C 12,H 41) 57.92 -0.000012 0.03 57.95 + 262. D(C 14,C 13,C 12,C 11) -179.71 -0.000047 0.04 -179.67 + 263. D(H 46,C 14,C 13,H 44) 179.75 -0.000016 -0.04 179.71 + 264. D(H 46,C 14,C 13,H 43) 64.30 -0.000007 -0.05 64.25 + 265. D(H 46,C 14,C 13,C 12) -58.03 0.000010 -0.06 -58.09 + 266. D(H 45,C 14,C 13,H 44) -64.80 0.000002 -0.05 -64.85 + 267. D(H 45,C 14,C 13,H 43) 179.74 0.000011 -0.06 179.68 + 268. D(H 45,C 14,C 13,C 12) 57.42 0.000028 -0.07 57.34 + 269. D(C 15,C 14,C 13,H 44) 57.45 -0.000009 -0.06 57.39 + 270. D(C 15,C 14,C 13,H 43) -58.01 -0.000000 -0.06 -58.07 + 271. D(C 15,C 14,C 13,C 12) 179.66 0.000017 -0.08 179.59 + 272. D(H 47,C 15,C 14,C 13) 59.34 -0.000017 0.03 59.37 + 273. D(H 49,C 15,C 14,H 45) 61.76 0.000004 0.02 61.78 + 274. D(H 49,C 15,C 14,C 13) -60.26 -0.000019 0.03 -60.23 + 275. D(H 48,C 15,C 14,H 46) 57.47 -0.000019 0.04 57.51 + 276. D(H 48,C 15,C 14,H 45) -58.44 -0.000022 0.04 -58.40 + 277. D(H 48,C 15,C 14,C 13) 179.54 -0.000044 0.05 179.58 + 278. D(H 47,C 15,C 14,H 46) -62.72 0.000008 0.02 -62.70 + 279. D(H 49,C 15,C 14,H 46) 177.67 0.000006 0.02 177.70 + 280. D(H 47,C 15,C 14,H 45) -178.63 0.000006 0.02 -178.61 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.231698 2.133398 -0.151956 + C 7.769546 0.772198 0.349865 + C 6.384738 0.392209 -0.159943 + C 5.904401 -0.955763 0.365312 + C 4.560783 -1.414400 -0.195711 + C 3.387740 -0.505243 0.155466 + C 2.040358 -1.076656 -0.268208 + C 0.864053 -0.168666 0.067011 + C -0.488226 -0.771677 -0.291994 + C -1.666617 0.130350 0.051845 + C -3.019268 -0.496583 -0.261904 + C -4.201386 0.395187 0.095328 + C -5.551844 -0.248166 -0.193820 + C -6.738022 0.632967 0.175379 + C -8.086946 -0.017349 -0.107862 + C -9.267549 0.865427 0.272997 + H 7.550100 2.923075 0.173549 + H 8.264013 2.158515 -1.244068 + H 9.228690 2.382222 0.215929 + H 8.489286 0.003820 0.048211 + H 7.763683 0.765895 1.445096 + H 6.394323 0.373197 -1.256722 + H 5.674922 1.176945 0.122403 + H 5.841039 -0.912146 1.459119 + H 6.661176 -1.714097 0.137740 + H 4.633464 -1.506028 -1.285883 + H 4.349171 -2.421907 0.177957 + H 3.379639 -0.329585 1.238193 + H 3.522801 0.476772 -0.309606 + H 1.894746 -2.049164 0.216722 + H 2.050933 -1.276481 -1.346104 + H 0.985265 0.790259 -0.450221 + H 0.881096 0.062748 1.138599 + H -0.510267 -1.007628 -1.362357 + H -0.603762 -1.729144 0.229456 + H -1.626474 0.385939 1.117281 + H -1.569904 1.078724 -0.489400 + H -3.108777 -1.446736 0.277647 + H -3.064321 -0.750464 -1.327457 + H -4.146835 0.658900 1.158111 + H -4.123789 1.340611 -0.454118 + H -5.609713 -0.507638 -1.257443 + H -5.623176 -1.196539 0.351532 + H -6.671718 1.581114 -0.371242 + H -6.678749 0.893870 1.238734 + H -8.149019 -0.966814 0.434440 + H -8.146972 -0.272723 -1.171230 + H -9.243675 1.811666 -0.273297 + H -10.219883 0.379503 0.053401 + H -9.253548 1.101676 1.339886 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.555654 4.031537 -0.287155 + 1 C 6.0000 0 12.011 14.682314 1.459242 0.661149 + 2 C 6.0000 0 12.011 12.065407 0.741167 -0.302248 + 3 C 6.0000 0 12.011 11.157701 -1.806131 0.690340 + 4 C 6.0000 0 12.011 8.618631 -2.672829 -0.369840 + 5 C 6.0000 0 12.011 6.401901 -0.954772 0.293788 + 6 C 6.0000 0 12.011 3.855717 -2.034586 -0.506840 + 7 C 6.0000 0 12.011 1.632823 -0.318732 0.126633 + 8 C 6.0000 0 12.011 -0.922614 -1.458258 -0.551789 + 9 C 6.0000 0 12.011 -3.149449 0.246326 0.097973 + 10 C 6.0000 0 12.011 -5.705589 -0.938406 -0.494927 + 11 C 6.0000 0 12.011 -7.939470 0.746796 0.180144 + 12 C 6.0000 0 12.011 -10.491464 -0.468965 -0.366266 + 13 C 6.0000 0 12.011 -12.733016 1.196134 0.331417 + 14 C 6.0000 0 12.011 -15.282113 -0.032785 -0.203830 + 15 C 6.0000 0 12.011 -17.513129 1.635419 0.515890 + 16 H 1.0000 0 1.008 14.267621 5.523811 0.327959 + 17 H 1.0000 0 1.008 15.616722 4.079002 -2.350948 + 18 H 1.0000 0 1.008 17.439697 4.501748 0.408047 + 19 H 1.0000 0 1.008 16.042426 0.007219 0.091105 + 20 H 1.0000 0 1.008 14.671235 1.447332 2.730836 + 21 H 1.0000 0 1.008 12.083520 0.705241 -2.374861 + 22 H 1.0000 0 1.008 10.724048 2.224103 0.231308 + 23 H 1.0000 0 1.008 11.037963 -1.723706 2.757336 + 24 H 1.0000 0 1.008 12.587799 -3.239174 0.260291 + 25 H 1.0000 0 1.008 8.755978 -2.845980 -2.429967 + 26 H 1.0000 0 1.008 8.218741 -4.576741 0.336290 + 27 H 1.0000 0 1.008 6.386592 -0.622825 2.339846 + 28 H 1.0000 0 1.008 6.657130 0.900969 -0.585071 + 29 H 1.0000 0 1.008 3.580552 -3.872359 0.409545 + 30 H 1.0000 0 1.008 3.875701 -2.412200 -2.543768 + 31 H 1.0000 0 1.008 1.861881 1.493373 -0.850794 + 32 H 1.0000 0 1.008 1.665031 0.118576 2.151640 + 33 H 1.0000 0 1.008 -0.964265 -1.904141 -2.574483 + 34 H 1.0000 0 1.008 -1.140944 -3.267609 0.433609 + 35 H 1.0000 0 1.008 -3.073590 0.729319 2.111355 + 36 H 1.0000 0 1.008 -2.966689 2.038494 -0.924833 + 37 H 1.0000 0 1.008 -5.874738 -2.733934 0.524677 + 38 H 1.0000 0 1.008 -5.790728 -1.418172 -2.508531 + 39 H 1.0000 0 1.008 -7.836383 1.245140 2.188512 + 40 H 1.0000 0 1.008 -7.792832 2.533387 -0.858159 + 41 H 1.0000 0 1.008 -10.600821 -0.959296 -2.376222 + 42 H 1.0000 0 1.008 -10.626262 -2.261131 0.664298 + 43 H 1.0000 0 1.008 -12.607720 2.987872 -0.701545 + 44 H 1.0000 0 1.008 -12.621006 1.689170 2.340868 + 45 H 1.0000 0 1.008 -15.399415 -1.827014 0.820973 + 46 H 1.0000 0 1.008 -15.395545 -0.515371 -2.213303 + 47 H 1.0000 0 1.008 -17.468015 3.423552 -0.516456 + 48 H 1.0000 0 1.008 -19.312779 0.717157 0.100913 + 49 H 1.0000 0 1.008 -17.486672 2.081865 2.532017 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522587865319 0.00000000 0.00000000 + C 2 1 0 1.523806540867 112.86199839 0.00000000 + C 3 2 1 1.524350743787 113.05396606 181.30812434 + C 4 3 2 1.526566290670 114.60663696 183.85131430 + C 5 4 3 1.525097020935 114.40961538 297.12803206 + C 6 5 4 1.523631437354 113.11556800 187.16252489 + C 7 6 5 1.523322884839 113.46182667 180.54698621 + C 8 7 6 1.523537378144 113.42964136 182.95724580 + C 9 8 7 1.523312589604 113.51921611 179.57280257 + C 10 9 8 1.523531443469 113.36919297 182.09209741 + C 11 10 9 1.523244394839 113.56601738 179.32483301 + C 12 11 10 1.523563004495 113.33816293 181.19020299 + C 13 12 11 1.523062876235 113.57973681 179.37603396 + C 14 13 12 1.524051596877 113.41632805 180.33461745 + C 15 14 13 1.522554054622 113.10500327 179.58833156 + H 1 2 3 1.092757021137 111.01117017 60.29223210 + H 1 2 3 1.092879295551 111.03107778 300.85914984 + H 1 2 3 1.091442946130 111.71477464 180.57033209 + H 2 1 3 1.095182765187 109.69267279 122.10287203 + H 2 1 3 1.095265115740 109.65421605 238.07134700 + H 3 2 1 1.096986328740 109.32220003 59.20083688 + H 3 2 1 1.095157051811 108.90982280 303.79027728 + H 4 3 2 1.096508581362 109.07227578 61.18836370 + H 4 3 2 1.095247937291 108.84118018 306.02940654 + H 5 4 3 1.096427697782 109.40069452 60.06712310 + H 5 4 3 1.095206433998 108.72661359 175.37149279 + H 6 5 4 1.096913426301 109.17360576 308.89831920 + H 6 5 4 1.094937903762 109.99695630 64.88141449 + H 7 6 5 1.096417739375 109.09330696 58.57170000 + H 7 6 5 1.096312668966 109.46462532 303.07949988 + H 8 7 6 1.096247297016 109.40133519 60.43695809 + H 8 7 6 1.096422337133 109.20054804 304.89691528 + H 9 8 7 1.096283228417 109.45703424 302.12564833 + H 9 8 7 1.096358528614 109.09383116 57.60166697 + H 10 9 8 1.096399001017 109.21173431 304.07020245 + H 10 9 8 1.096227120358 109.42613301 59.63696547 + H 11 10 9 1.096320163063 109.13371076 57.26537606 + H 11 10 9 1.096307019660 109.38654430 301.80687835 + H 12 11 10 1.096370219327 109.24087651 303.25319536 + H 12 11 10 1.096238302896 109.41585201 58.83100546 + H 13 12 11 1.096342973830 109.32006855 301.76790965 + H 13 12 11 1.096316026485 109.18091465 57.22610210 + H 14 13 12 1.096436209871 109.41070049 58.07661797 + H 14 13 12 1.096498427311 109.30726992 302.49666074 + H 15 14 13 1.095184681317 109.15150636 57.34359007 + H 15 14 13 1.095248224152 109.17396896 301.90511795 + H 16 15 14 1.092874697105 111.10183954 59.37257449 + H 16 15 14 1.091459523173 111.59924280 179.58434319 + H 16 15 14 1.092822439866 111.07669603 299.77018342 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877274080285 0.00000000 0.00000000 + C 2 1 0 2.879577043317 112.86199839 0.00000000 + C 3 2 1 2.880605437796 113.05396606 181.30812434 + C 4 3 2 2.884792214643 114.60663696 183.85131430 + C 5 4 3 2.882015697226 114.40961538 297.12803206 + C 6 5 4 2.879246145632 113.11556800 187.16252489 + C 7 6 5 2.878663065880 113.46182667 180.54698621 + C 8 7 6 2.879068399485 113.42964136 182.95724580 + C 9 8 7 2.878643610705 113.51921611 179.57280257 + C 10 9 8 2.879057184574 113.36919297 182.09209741 + C 11 10 9 2.878514741276 113.56601738 179.32483301 + C 12 11 10 2.879116826269 113.33816293 181.19020299 + C 13 12 11 2.878171720827 113.57973681 179.37603396 + C 14 13 12 2.880040132063 113.41632805 180.33461745 + C 15 14 13 2.877210187327 113.10500327 179.58833156 + H 1 2 3 2.065011500868 111.01117017 60.29223210 + H 1 2 3 2.065242566025 111.03107778 300.85914984 + H 1 2 3 2.062528258986 111.71477464 180.57033209 + H 2 1 3 2.069595492794 109.69267279 122.10287203 + H 2 1 3 2.069751112786 109.65421605 238.07134700 + H 3 2 1 2.073003733974 109.32220003 59.20083688 + H 3 2 1 2.069546901556 108.90982280 303.79027728 + H 4 3 2 2.072100922269 109.07227578 61.18836370 + H 4 3 2 2.069718650222 108.84118018 306.02940654 + H 5 4 3 2.071948074454 109.40069452 60.06712310 + H 5 4 3 2.069640220364 108.72661359 175.37149279 + H 6 5 4 2.072865968330 109.17360576 308.89831920 + H 6 5 4 2.069132771760 109.99695630 64.88141449 + H 7 6 5 2.071929255793 109.09330696 58.57170000 + H 7 6 5 2.071730701495 109.46462532 303.07949988 + H 8 7 6 2.071607166412 109.40133519 60.43695809 + H 8 7 6 2.071937944296 109.20054804 304.89691528 + H 9 8 7 2.071675066920 109.45703424 302.12564833 + H 9 8 7 2.071817363668 109.09383116 57.60166697 + H 10 9 8 2.071893845427 109.21173431 304.07020245 + H 10 9 8 2.071569038054 109.42613301 59.63696547 + H 11 10 9 2.071744863284 109.13371076 57.26537606 + H 11 10 9 2.071720025853 109.38654430 301.80687835 + H 12 11 10 2.071839455916 109.24087651 303.25319536 + H 12 11 10 2.071590169989 109.41585201 58.83100546 + H 13 12 11 2.071787969388 109.32006855 301.76790965 + H 13 12 11 2.071737046286 109.18091465 57.22610210 + H 14 13 12 2.071964159971 109.41070049 58.07661797 + H 14 13 12 2.072081733894 109.30726992 302.49666074 + H 15 14 13 2.069599113755 109.15150636 57.34359007 + H 15 14 13 2.069719192311 109.17396896 301.90511795 + H 16 15 14 2.065233876220 111.10183954 59.37257449 + H 16 15 14 2.062559585057 111.59924280 179.58434319 + H 16 15 14 2.065135124349 111.07669603 299.77018342 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26309 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52774 + la=0 lb=0: 9094 shell pairs + la=1 lb=0: 8148 shell pairs + la=1 lb=1: 1866 shell pairs + la=2 lb=0: 3087 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1469 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1018.712710923295 Eh + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.515e-05 +Time for diagonalization ... 0.079 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.043 sec +Total time needed ... 0.124 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203838 +Total number of batches ... 3208 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4077 +Time for grid setup = 0.985 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26114 +Total number of batches ... 445 +Average number of points per batch ... 58 +Average number of grid points per atom ... 522 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53567 +Total number of batches ... 864 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116029 +Total number of batches ... 1844 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.926 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -630.26674148 -630.2667414784 0.000738 0.000738 0.001031 0.000023 + *** Restarting incremental Fock matrix formation *** + 1 -630.26703664 -0.0002951628 0.000280 0.000343 0.000526 0.000011 + 2 -630.26707978 -0.0000431346 0.000074 0.000193 0.000331 0.000006 + 3 -630.26708332 -0.0000035411 0.000013 0.000026 0.000082 0.000001 + 4 -630.26708333 -0.0000000179 0.000004 0.000013 0.000045 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Old exchange energy = -32.493733105 Eh +New exchange energy = -32.493742480 Eh +Exchange energy change after final integration = -0.000009375 Eh +Total energy after final integration = -630.267092706 Eh +Final COS-X integration done in = 15.751 sec +Total Energy : -630.26709271 Eh -17150.43950 eV + Last Energy change ... 3.1235e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.7716e-16 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 58 sec + +Maximum memory used throughout the entire SCF-calculation: 138.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016304694 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283397399920 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000050283 -0.000011385 -0.000024414 + 2 C : -0.000029480 -0.000052650 0.000003952 + 3 C : 0.000064151 -0.000004309 -0.000022225 + 4 C : -0.000003008 0.000039328 -0.000013268 + 5 C : -0.000018848 0.000022578 -0.000027693 + 6 C : 0.000005763 0.000022473 -0.000067372 + 7 C : 0.000038103 -0.000022076 -0.000100722 + 8 C : -0.000035387 0.000044326 -0.000006898 + 9 C : 0.000037181 -0.000005186 -0.000087520 + 10 C : -0.000054144 0.000037762 0.000004569 + 11 C : 0.000048977 0.000012834 -0.000066817 + 12 C : -0.000057685 0.000031489 0.000013258 + 13 C : 0.000048159 0.000031667 -0.000046099 + 14 C : -0.000046475 0.000016159 0.000023420 + 15 C : 0.000033298 0.000052488 -0.000024861 + 16 C : 0.000005118 0.000019353 0.000066205 + 17 H : 0.000002323 -0.000032287 0.000006293 + 18 H : -0.000025094 -0.000001037 0.000013677 + 19 H : -0.000008322 -0.000011014 0.000026832 + 20 H : -0.000008350 -0.000016392 -0.000005014 + 21 H : 0.000023770 -0.000021506 -0.000006042 + 22 H : -0.000007673 0.000011456 -0.000000200 + 23 H : 0.000018464 -0.000009179 0.000010777 + 24 H : 0.000026753 -0.000018885 -0.000012349 + 25 H : -0.000023597 -0.000024904 0.000021789 + 26 H : -0.000060507 -0.000059522 -0.000011454 + 27 H : 0.000050285 0.000007157 0.000023147 + 28 H : -0.000030212 -0.000084227 0.000002485 + 29 H : 0.000017908 0.000014033 0.000044072 + 30 H : 0.000007761 0.000018230 0.000013413 + 31 H : -0.000033061 -0.000046912 0.000006123 + 32 H : 0.000037590 0.000010996 0.000018677 + 33 H : -0.000024437 -0.000058121 0.000003622 + 34 H : -0.000012352 -0.000022169 0.000013118 + 35 H : -0.000003698 0.000022686 0.000010021 + 36 H : -0.000004298 -0.000039249 0.000004792 + 37 H : 0.000026151 0.000013854 0.000012452 + 38 H : -0.000016046 0.000024473 0.000006374 + 39 H : -0.000003916 -0.000012350 0.000014442 + 40 H : 0.000012076 -0.000015299 0.000002343 + 41 H : 0.000017754 0.000016253 0.000007812 + 42 H : -0.000001264 -0.000003404 0.000013440 + 43 H : -0.000020063 0.000026919 0.000003317 + 44 H : 0.000016960 0.000021419 0.000009595 + 45 H : 0.000015093 0.000000284 0.000000617 + 46 H : -0.000016437 0.000025502 0.000002776 + 47 H : 0.000001709 0.000017367 0.000007028 + 48 H : 0.000013797 0.000028840 0.000016979 + 49 H : 0.000005324 0.000040460 -0.000036921 + 50 H : -0.000004168 0.000013154 0.000002723 + +Difference to translation invariance: + : -0.0000243337 0.0000714768 -0.0001297312 + +Difference to rotation invariance: + : 0.0009492970 0.0012038433 -0.0078870647 + +Norm of the cartesian gradient ... 0.0003620849 +RMS gradient ... 0.0000295641 +MAX gradient ... 0.0001007221 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.099 sec + +One electron gradient .... 0.237 sec ( 1.2%) +RI-J Coulomb gradient .... 0.924 sec ( 4.6%) +COSX gradient .... 16.186 sec ( 80.5%) +XC gradient .... 1.787 sec ( 8.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283397400 Eh +Current gradient norm .... 0.000362085 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 .... 0.987693838 +Lowest eigenvalues of augmented Hessian: + -0.000091454 0.003010372 0.010790207 0.011502617 0.011557114 +Length of the computed step .... 0.158348416 +The final length of the internal step .... 0.158348416 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0094631279 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1695928561 RMS(Int)= 0.6490227645 + Iter 1: RMS(Cart)= 0.0072346740 RMS(Int)= 0.0014196701 + Iter 2: RMS(Cart)= 0.0004460181 RMS(Int)= 0.0000493488 + Iter 3: RMS(Cart)= 0.0000300894 RMS(Int)= 0.0000071135 + Iter 4: RMS(Cart)= 0.0000019128 RMS(Int)= 0.0000002643 + Iter 5: RMS(Cart)= 0.0000001230 RMS(Int)= 0.0000000339 + Iter 6: RMS(Cart)= 0.0000000091 RMS(Int)= 0.0000000016 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000053197 0.0000050000 NO + RMS gradient 0.0000950808 0.0001000000 YES + MAX gradient 0.0005417914 0.0003000000 NO + RMS step 0.0094631279 0.0020000000 NO + MAX step 0.0392062795 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.70 + Max(Dihed) 2.25 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) 1.5226 -0.000019 0.0001 1.5226 + 2. B(C 2,C 1) 1.5238 -0.000111 0.0009 1.5247 + 3. B(C 3,C 2) 1.5244 0.000002 -0.0003 1.5241 + 4. B(C 4,C 3) 1.5266 -0.000005 -0.0005 1.5261 + 5. B(C 5,C 4) 1.5251 -0.000081 0.0006 1.5257 + 6. B(C 6,C 5) 1.5236 -0.000025 0.0002 1.5238 + 7. B(C 7,C 6) 1.5233 -0.000011 0.0001 1.5234 + 8. B(C 8,C 7) 1.5235 -0.000047 0.0003 1.5239 + 9. B(C 9,C 8) 1.5233 0.000010 -0.0001 1.5232 + 10. B(C 10,C 9) 1.5235 -0.000063 0.0004 1.5239 + 11. B(C 11,C 10) 1.5232 0.000018 -0.0002 1.5231 + 12. B(C 12,C 11) 1.5236 -0.000062 0.0003 1.5238 + 13. B(C 13,C 12) 1.5231 0.000015 -0.0002 1.5229 + 14. B(C 14,C 13) 1.5241 -0.000052 0.0002 1.5242 + 15. B(C 15,C 14) 1.5226 0.000004 -0.0001 1.5224 + 16. B(H 16,C 0) 1.0928 -0.000009 0.0000 1.0928 + 17. B(H 17,C 0) 1.0929 -0.000009 0.0001 1.0930 + 18. B(H 18,C 0) 1.0914 -0.000003 -0.0000 1.0914 + 19. B(H 19,C 1) 1.0952 -0.000007 0.0000 1.0952 + 20. B(H 20,C 1) 1.0953 -0.000004 -0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 -0.000004 0.0000 1.0970 + 22. B(H 22,C 2) 1.0952 -0.000005 0.0003 1.0954 + 23. B(H 23,C 3) 1.0965 -0.000004 -0.0000 1.0965 + 24. B(H 24,C 3) 1.0952 -0.000014 0.0001 1.0954 + 25. B(H 25,C 4) 1.0964 0.000000 -0.0001 1.0964 + 26. B(H 26,C 4) 1.0952 -0.000013 0.0001 1.0953 + 27. B(H 27,C 5) 1.0969 -0.000003 -0.0001 1.0968 + 28. B(H 28,C 5) 1.0949 0.000000 0.0002 1.0951 + 29. B(H 29,C 6) 1.0964 -0.000010 0.0001 1.0965 + 30. B(H 30,C 6) 1.0963 -0.000007 0.0001 1.0964 + 31. B(H 31,C 7) 1.0962 0.000004 -0.0001 1.0961 + 32. B(H 32,C 7) 1.0964 -0.000005 -0.0000 1.0964 + 33. B(H 33,C 8) 1.0963 -0.000013 0.0002 1.0964 + 34. B(H 34,C 8) 1.0964 -0.000008 0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 -0.000004 -0.0000 1.0964 + 36. B(H 36,C 9) 1.0962 0.000003 -0.0001 1.0961 + 37. B(H 37,C 10) 1.0963 -0.000006 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0963 -0.000013 0.0001 1.0965 + 39. B(H 39,C 11) 1.0964 -0.000004 -0.0000 1.0964 + 40. B(H 40,C 11) 1.0962 0.000002 -0.0001 1.0961 + 41. B(H 41,C 12) 1.0963 -0.000010 0.0001 1.0964 + 42. B(H 42,C 12) 1.0963 -0.000006 0.0000 1.0963 + 43. B(H 43,C 13) 1.0964 0.000002 -0.0001 1.0964 + 44. B(H 44,C 13) 1.0965 -0.000005 0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 -0.000002 -0.0000 1.0952 + 46. B(H 46,C 14) 1.0952 -0.000006 0.0000 1.0953 + 47. B(H 47,C 15) 1.0929 0.000000 0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 -0.000003 -0.0000 1.0914 + 49. B(H 49,C 15) 1.0928 -0.000004 0.0001 1.0929 + 50. A(C 1,C 0,H 18) 111.71 0.000007 0.03 111.74 + 51. A(C 1,C 0,H 16) 111.01 -0.000025 0.03 111.04 + 52. A(H 16,C 0,H 17) 107.43 -0.000005 0.01 107.43 + 53. A(C 1,C 0,H 17) 111.03 0.000008 -0.04 110.99 + 54. A(H 17,C 0,H 18) 107.73 0.000014 -0.06 107.68 + 55. A(H 16,C 0,H 18) 107.73 0.000001 0.03 107.77 + 56. A(C 2,C 1,H 19) 109.28 0.000055 -0.06 109.22 + 57. A(C 0,C 1,C 2) 112.86 -0.000206 0.17 113.03 + 58. A(C 0,C 1,H 19) 109.69 0.000089 -0.11 109.58 + 59. A(C 0,C 1,H 20) 109.65 0.000028 0.08 109.74 + 60. A(H 19,C 1,H 20) 105.96 -0.000035 -0.05 105.91 + 61. A(C 2,C 1,H 20) 109.16 0.000081 -0.04 109.12 + 62. A(C 1,C 2,C 3) 113.05 0.000185 -0.24 112.82 + 63. A(C 3,C 2,H 21) 109.39 -0.000021 -0.06 109.33 + 64. A(C 1,C 2,H 22) 108.91 -0.000074 0.20 109.11 + 65. A(H 21,C 2,H 22) 106.01 0.000026 0.03 106.04 + 66. A(C 1,C 2,H 21) 109.32 -0.000050 -0.04 109.28 + 67. A(C 3,C 2,H 22) 109.91 -0.000075 0.13 110.05 + 68. A(C 2,C 3,H 24) 108.84 0.000132 -0.21 108.63 + 69. A(C 2,C 3,C 4) 114.61 -0.000255 0.23 114.84 + 70. A(H 23,C 3,H 24) 105.95 -0.000052 0.01 105.95 + 71. A(C 4,C 3,H 24) 108.89 0.000066 -0.12 108.77 + 72. A(C 4,C 3,H 23) 109.13 0.000095 -0.02 109.11 + 73. A(C 2,C 3,H 23) 109.07 0.000027 0.09 109.17 + 74. A(C 5,C 4,H 25) 109.25 0.000058 0.06 109.32 + 75. A(C 3,C 4,H 26) 108.73 0.000090 -0.13 108.59 + 76. A(H 25,C 4,H 26) 105.97 -0.000057 -0.05 105.92 + 77. A(C 5,C 4,H 26) 108.74 0.000157 -0.25 108.49 + 78. A(C 3,C 4,C 5) 114.41 -0.000339 0.37 114.78 + 79. A(C 3,C 4,H 25) 109.40 0.000111 -0.04 109.36 + 80. A(H 27,C 5,H 28) 106.05 0.000070 0.06 106.11 + 81. A(C 4,C 5,H 28) 110.00 -0.000140 0.19 110.19 + 82. A(C 4,C 5,C 6) 113.12 0.000415 -0.54 112.58 + 83. A(C 6,C 5,H 28) 109.11 -0.000147 0.22 109.32 + 84. A(C 6,C 5,H 27) 109.15 -0.000110 0.05 109.20 + 85. A(C 4,C 5,H 27) 109.17 -0.000109 0.06 109.23 + 86. A(H 29,C 6,H 30) 105.93 -0.000088 -0.12 105.81 + 87. A(C 5,C 6,H 30) 109.46 0.000164 -0.13 109.34 + 88. A(C 5,C 6,C 7) 113.46 -0.000542 0.70 114.16 + 89. A(C 7,C 6,H 29) 109.20 0.000182 -0.24 108.95 + 90. A(C 5,C 6,H 29) 109.09 0.000173 -0.22 108.88 + 91. A(C 7,C 6,H 30) 109.42 0.000141 -0.05 109.37 + 92. A(C 6,C 7,C 8) 113.43 0.000475 -0.62 112.81 + 93. A(C 8,C 7,H 32) 109.13 -0.000139 0.12 109.24 + 94. A(C 6,C 7,H 32) 109.20 -0.000128 0.08 109.28 + 95. A(C 8,C 7,H 31) 109.46 -0.000141 0.14 109.60 + 96. A(C 6,C 7,H 31) 109.40 -0.000173 0.25 109.65 + 97. A(H 31,C 7,H 32) 105.95 0.000081 0.07 106.02 + 98. A(H 33,C 8,H 34) 105.92 -0.000077 -0.12 105.80 + 99. A(C 7,C 8,H 34) 109.09 0.000159 -0.16 108.94 + 100. A(C 9,C 8,H 33) 109.41 0.000147 -0.10 109.30 + 101. A(C 7,C 8,H 33) 109.46 0.000145 -0.16 109.29 + 102. A(C 7,C 8,C 9) 113.52 -0.000496 0.66 114.18 + 103. A(C 9,C 8,H 34) 109.16 0.000150 -0.17 109.00 + 104. A(C 8,C 9,H 36) 109.43 -0.000139 0.20 109.63 + 105. A(C 10,C 9,H 35) 109.18 -0.000113 0.12 109.30 + 106. A(C 8,C 9,H 35) 109.21 -0.000121 0.11 109.32 + 107. A(C 8,C 9,C 10) 113.37 0.000402 -0.54 112.83 + 108. A(H 35,C 9,H 36) 105.96 0.000068 0.07 106.02 + 109. A(C 10,C 9,H 36) 109.43 -0.000119 0.08 109.51 + 110. A(C 9,C 10,C 11) 113.57 -0.000377 0.52 114.08 + 111. A(H 37,C 10,H 38) 105.92 -0.000060 -0.08 105.84 + 112. A(C 11,C 10,H 38) 109.37 0.000121 -0.10 109.27 + 113. A(C 9,C 10,H 38) 109.39 0.000108 -0.16 109.23 + 114. A(C 11,C 10,H 37) 109.18 0.000101 -0.09 109.09 + 115. A(C 9,C 10,H 37) 109.13 0.000129 -0.12 109.01 + 116. A(C 10,C 11,C 12) 113.34 0.000264 -0.37 112.97 + 117. A(C 12,C 11,H 40) 109.38 -0.000082 0.04 109.42 + 118. A(C 10,C 11,H 40) 109.42 -0.000088 0.15 109.57 + 119. A(C 12,C 11,H 39) 109.25 -0.000062 0.06 109.31 + 120. A(C 10,C 11,H 39) 109.24 -0.000090 0.08 109.32 + 121. A(H 39,C 11,H 40) 105.96 0.000044 0.05 106.01 + 122. A(C 11,C 12,C 13) 113.58 -0.000216 0.31 113.89 + 123. A(H 41,C 12,H 42) 105.93 -0.000036 -0.04 105.89 + 124. A(C 13,C 12,H 42) 109.22 0.000045 -0.04 109.18 + 125. A(C 11,C 12,H 42) 109.18 0.000088 -0.11 109.07 + 126. A(C 13,C 12,H 41) 109.33 0.000078 -0.06 109.27 + 127. A(C 11,C 12,H 41) 109.32 0.000053 -0.08 109.24 + 128. A(C 12,C 13,C 14) 113.42 0.000111 -0.16 113.25 + 129. A(H 43,C 13,H 44) 105.93 0.000018 0.02 105.95 + 130. A(C 14,C 13,H 44) 109.24 -0.000010 -0.02 109.23 + 131. A(C 12,C 13,H 44) 109.31 -0.000046 0.04 109.34 + 132. A(C 14,C 13,H 43) 109.26 -0.000041 0.03 109.29 + 133. A(C 12,C 13,H 43) 109.41 -0.000038 0.10 109.51 + 134. A(C 13,C 14,C 15) 113.11 -0.000050 0.07 113.18 + 135. A(H 45,C 14,H 46) 105.99 -0.000008 -0.01 105.98 + 136. A(C 15,C 14,H 46) 109.61 0.000025 0.01 109.61 + 137. A(C 13,C 14,H 46) 109.17 -0.000002 0.01 109.18 + 138. A(C 15,C 14,H 45) 109.56 -0.000002 0.00 109.56 + 139. A(C 13,C 14,H 45) 109.15 0.000038 -0.09 109.07 + 140. A(H 48,C 15,H 49) 107.69 0.000010 -0.06 107.63 + 141. A(H 47,C 15,H 49) 107.49 -0.000002 0.00 107.49 + 142. A(C 14,C 15,H 49) 111.08 0.000013 -0.03 111.05 + 143. A(H 47,C 15,H 48) 107.70 -0.000003 0.02 107.72 + 144. A(C 14,C 15,H 48) 111.60 -0.000006 0.02 111.62 + 145. A(C 14,C 15,H 47) 111.10 -0.000011 0.04 111.14 + 146. D(H 20,C 1,C 0,H 16) -61.64 0.000011 0.11 -61.53 + 147. D(H 19,C 1,C 0,H 18) -57.33 -0.000024 0.27 -57.06 + 148. D(C 2,C 1,C 0,H 16) 60.29 -0.000006 0.23 60.52 + 149. D(H 20,C 1,C 0,H 18) 58.64 0.000000 0.19 58.83 + 150. D(H 19,C 1,C 0,H 16) -177.60 -0.000013 0.19 -177.42 + 151. D(H 19,C 1,C 0,H 17) 62.96 0.000004 0.19 63.15 + 152. D(H 20,C 1,C 0,H 17) 178.93 0.000029 0.11 179.04 + 153. D(C 2,C 1,C 0,H 18) -179.43 -0.000017 0.31 -179.12 + 154. D(C 2,C 1,C 0,H 17) -59.14 0.000011 0.23 -58.91 + 155. D(H 21,C 2,C 1,H 20) -178.59 -0.000041 -0.24 -178.84 + 156. D(H 21,C 2,C 1,C 0) 59.20 0.000005 -0.43 58.77 + 157. D(C 3,C 2,C 1,H 20) -56.49 0.000022 -0.51 -57.00 + 158. D(C 3,C 2,C 1,C 0) -178.69 0.000068 -0.70 -179.39 + 159. D(H 22,C 2,C 1,C 0) -56.21 0.000043 -0.55 -56.76 + 160. D(H 21,C 2,C 1,H 19) -63.14 -0.000007 -0.36 -63.49 + 161. D(H 22,C 2,C 1,H 20) 66.00 -0.000003 -0.36 65.64 + 162. D(C 3,C 2,C 1,H 19) 58.97 0.000055 -0.63 58.34 + 163. D(H 22,C 2,C 1,H 19) -178.55 0.000030 -0.47 -179.02 + 164. D(H 24,C 3,C 2,H 21) 68.10 0.000016 -0.02 68.08 + 165. D(C 4,C 3,C 2,H 22) 61.93 -0.000017 0.21 62.14 + 166. D(H 23,C 3,C 2,H 21) -176.74 0.000041 -0.07 -176.81 + 167. D(H 23,C 3,C 2,C 1) 61.19 -0.000005 0.19 61.38 + 168. D(H 24,C 3,C 2,C 1) -53.97 -0.000030 0.24 -53.73 + 169. D(H 24,C 3,C 2,H 22) -175.89 -0.000007 0.05 -175.84 + 170. D(H 23,C 3,C 2,H 22) -60.73 0.000017 0.00 -60.73 + 171. D(C 4,C 3,C 2,C 1) -176.15 -0.000040 0.40 -175.75 + 172. D(C 4,C 3,C 2,H 21) -54.08 0.000006 0.14 -53.94 + 173. D(C 5,C 4,C 3,H 24) 174.98 0.000059 -0.76 174.22 + 174. D(H 25,C 4,C 3,C 2) 60.07 0.000024 -0.64 59.43 + 175. D(C 5,C 4,C 3,C 2) -62.87 0.000105 -0.96 -63.83 + 176. D(C 5,C 4,C 3,H 23) 59.76 0.000033 -0.69 59.07 + 177. D(H 26,C 4,C 3,H 24) 53.22 0.000020 -0.59 52.63 + 178. D(H 26,C 4,C 3,H 23) -62.00 -0.000005 -0.52 -62.52 + 179. D(H 26,C 4,C 3,C 2) 175.37 0.000066 -0.79 174.58 + 180. D(H 25,C 4,C 3,H 24) -62.08 -0.000022 -0.44 -62.52 + 181. D(H 25,C 4,C 3,H 23) -177.30 -0.000047 -0.37 -177.67 + 182. D(H 28,C 5,C 4,H 26) -173.37 -0.000083 2.10 -171.27 + 183. D(H 28,C 5,C 4,H 25) -58.14 -0.000034 1.94 -56.20 + 184. D(H 28,C 5,C 4,C 3) 64.88 -0.000086 2.20 67.09 + 185. D(H 27,C 5,C 4,H 26) 70.65 -0.000026 1.89 72.54 + 186. D(H 27,C 5,C 4,H 25) -174.12 0.000023 1.73 -172.39 + 187. D(H 27,C 5,C 4,C 3) -51.10 -0.000028 1.99 -49.11 + 188. D(C 6,C 5,C 4,H 26) -51.09 -0.000086 2.14 -48.95 + 189. D(C 6,C 5,C 4,H 25) 64.14 -0.000037 1.98 66.13 + 190. D(C 6,C 5,C 4,C 3) -172.84 -0.000089 2.25 -170.59 + 191. D(H 30,C 6,C 5,H 28) 65.86 -0.000010 -0.71 65.14 + 192. D(H 30,C 6,C 5,H 27) -178.67 -0.000068 -0.49 -179.16 + 193. D(H 30,C 6,C 5,C 4) -56.92 -0.000007 -0.75 -57.67 + 194. D(H 29,C 6,C 5,H 28) -178.65 0.000071 -1.05 -179.70 + 195. D(H 29,C 6,C 5,H 27) -63.18 0.000013 -0.82 -64.00 + 196. D(H 29,C 6,C 5,C 4) 58.57 0.000074 -1.08 57.49 + 197. D(C 7,C 6,C 5,H 28) -56.68 0.000063 -1.04 -57.72 + 198. D(C 7,C 6,C 5,H 27) 58.80 0.000005 -0.82 57.98 + 199. D(C 7,C 6,C 5,C 4) -179.45 0.000066 -1.07 -180.52 + 200. D(H 32,C 7,C 6,H 29) 66.81 -0.000022 1.13 67.95 + 201. D(H 32,C 7,C 6,C 5) -55.10 -0.000008 1.11 -53.99 + 202. D(H 31,C 7,C 6,H 30) -62.12 -0.000018 1.10 -61.03 + 203. D(H 31,C 7,C 6,H 29) -177.65 -0.000093 1.40 -176.24 + 204. D(C 8,C 7,C 6,H 30) 60.40 0.000001 1.03 61.43 + 205. D(H 31,C 7,C 6,C 5) 60.44 -0.000079 1.38 61.82 + 206. D(C 8,C 7,C 6,H 29) -55.13 -0.000074 1.34 -53.79 + 207. D(H 32,C 7,C 6,H 30) -177.66 0.000052 0.83 -176.83 + 208. D(C 8,C 7,C 6,C 5) -177.04 -0.000060 1.32 -175.72 + 209. D(H 34,C 8,C 7,H 32) -64.38 0.000009 -0.70 -65.08 + 210. D(H 34,C 8,C 7,C 6) 57.60 0.000066 -0.92 56.68 + 211. D(H 33,C 8,C 7,H 32) -179.86 -0.000067 -0.38 -180.23 + 212. D(H 33,C 8,C 7,H 31) 64.61 -0.000008 -0.60 64.01 + 213. D(H 33,C 8,C 7,C 6) -57.87 -0.000010 -0.60 -58.48 + 214. D(C 9,C 8,C 7,H 32) 57.59 -0.000019 -0.58 57.01 + 215. D(H 34,C 8,C 7,H 31) -179.91 0.000068 -0.93 -180.84 + 216. D(C 9,C 8,C 7,H 31) -57.94 0.000039 -0.81 -58.75 + 217. D(C 9,C 8,C 7,C 6) 179.57 0.000038 -0.80 178.77 + 218. D(H 36,C 9,C 8,H 34) -178.43 -0.000080 0.69 -177.74 + 219. D(H 36,C 9,C 8,H 33) -62.94 -0.000008 0.39 -62.55 + 220. D(H 36,C 9,C 8,C 7) 59.64 -0.000057 0.56 60.20 + 221. D(H 35,C 9,C 8,H 34) 66.00 -0.000018 0.43 66.44 + 222. D(H 35,C 9,C 8,H 33) -178.51 0.000054 0.14 -178.37 + 223. D(H 35,C 9,C 8,C 7) -55.93 0.000006 0.31 -55.62 + 224. D(C 10,C 9,C 8,H 34) -55.98 -0.000058 0.56 -55.41 + 225. D(C 10,C 9,C 8,H 33) 59.51 0.000014 0.27 59.78 + 226. D(C 10,C 9,C 8,C 7) -177.91 -0.000034 0.44 -177.47 + 227. D(H 38,C 10,C 9,H 36) 64.26 -0.000001 -0.62 63.64 + 228. D(H 38,C 10,C 9,H 35) 179.81 -0.000048 -0.43 179.38 + 229. D(H 38,C 10,C 9,C 8) -58.19 -0.000013 -0.57 -58.76 + 230. D(H 37,C 10,C 9,H 36) 179.72 0.000058 -0.88 178.84 + 231. D(H 37,C 10,C 9,H 35) -64.73 0.000011 -0.68 -65.41 + 232. D(H 37,C 10,C 9,C 8) 57.27 0.000047 -0.82 56.44 + 233. D(C 11,C 10,C 9,H 36) -58.22 0.000025 -0.73 -58.95 + 234. D(C 11,C 10,C 9,H 35) 57.33 -0.000022 -0.54 56.79 + 235. D(C 11,C 10,C 9,C 8) 179.32 0.000013 -0.68 178.65 + 236. D(H 40,C 11,C 10,H 38) -63.66 -0.000004 0.07 -63.59 + 237. D(H 40,C 11,C 10,H 37) -179.14 -0.000055 0.28 -178.86 + 238. D(H 40,C 11,C 10,C 9) 58.83 -0.000037 0.15 58.98 + 239. D(H 39,C 11,C 10,H 38) -179.24 0.000042 -0.12 -179.36 + 240. D(H 39,C 11,C 10,H 37) 65.28 -0.000009 0.09 65.37 + 241. D(H 39,C 11,C 10,C 9) -56.75 0.000009 -0.04 -56.79 + 242. D(C 12,C 11,C 10,H 38) 58.70 0.000007 -0.01 58.68 + 243. D(C 12,C 11,C 10,H 37) -56.78 -0.000044 0.19 -56.59 + 244. D(C 12,C 11,C 10,C 9) -178.81 -0.000026 0.06 -178.75 + 245. D(H 42,C 12,C 11,H 40) 179.61 0.000035 -0.60 179.01 + 246. D(H 42,C 12,C 11,C 10) 57.23 0.000026 -0.57 56.65 + 247. D(H 41,C 12,C 11,H 40) 64.15 -0.000000 -0.44 63.70 + 248. D(H 41,C 12,C 11,H 39) 179.71 -0.000028 -0.32 179.39 + 249. D(H 41,C 12,C 11,C 10) -58.23 -0.000009 -0.42 -58.65 + 250. D(C 13,C 12,C 11,H 40) -58.24 0.000010 -0.52 -58.76 + 251. D(H 42,C 12,C 11,H 39) -64.83 0.000007 -0.48 -65.31 + 252. D(C 13,C 12,C 11,H 39) 57.32 -0.000018 -0.40 56.92 + 253. D(C 13,C 12,C 11,C 10) 179.38 0.000001 -0.49 178.88 + 254. D(H 44,C 13,C 12,H 42) 64.62 -0.000005 0.20 64.82 + 255. D(H 44,C 13,C 12,H 41) -179.89 0.000020 0.09 -179.80 + 256. D(H 44,C 13,C 12,C 11) -57.50 -0.000003 0.15 -57.35 + 257. D(H 43,C 13,C 12,H 42) -179.80 -0.000030 0.30 -179.49 + 258. D(H 43,C 13,C 12,H 41) -64.31 -0.000005 0.20 -64.11 + 259. D(H 43,C 13,C 12,C 11) 58.08 -0.000029 0.26 58.34 + 260. D(C 14,C 13,C 12,H 42) -57.54 -0.000034 0.31 -57.23 + 261. D(C 14,C 13,C 12,H 41) 57.95 -0.000009 0.20 58.15 + 262. D(C 14,C 13,C 12,C 11) -179.67 -0.000033 0.26 -179.40 + 263. D(H 46,C 14,C 13,H 44) 179.71 -0.000010 -0.14 179.56 + 264. D(H 46,C 14,C 13,H 43) 64.25 -0.000004 -0.18 64.07 + 265. D(H 46,C 14,C 13,C 12) -58.09 -0.000001 -0.22 -58.32 + 266. D(H 45,C 14,C 13,H 44) -64.85 0.000001 -0.20 -65.05 + 267. D(H 45,C 14,C 13,H 43) 179.68 0.000007 -0.23 179.45 + 268. D(H 45,C 14,C 13,C 12) 57.34 0.000010 -0.28 57.07 + 269. D(C 15,C 14,C 13,H 44) 57.39 -0.000007 -0.21 57.18 + 270. D(C 15,C 14,C 13,H 43) -58.07 -0.000001 -0.24 -58.31 + 271. D(C 15,C 14,C 13,C 12) 179.59 0.000002 -0.29 179.30 + 272. D(H 47,C 15,C 14,C 13) 59.37 -0.000019 0.34 59.71 + 273. D(H 49,C 15,C 14,H 45) 61.78 -0.000003 0.27 62.05 + 274. D(H 49,C 15,C 14,C 13) -60.23 -0.000017 0.33 -59.90 + 275. D(H 48,C 15,C 14,H 46) 57.51 -0.000017 0.34 57.85 + 276. D(H 48,C 15,C 14,H 45) -58.40 -0.000020 0.35 -58.05 + 277. D(H 48,C 15,C 14,C 13) 179.58 -0.000035 0.41 179.99 + 278. D(H 47,C 15,C 14,H 46) -62.70 -0.000001 0.27 -62.43 + 279. D(H 49,C 15,C 14,H 46) 177.70 0.000000 0.26 177.96 + 280. D(H 47,C 15,C 14,H 45) -178.61 -0.000005 0.28 -178.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.415751 1.950083 -0.122462 + C 7.841124 0.638052 0.394101 + C 6.445996 0.344161 -0.146148 + C 5.869569 -0.962717 0.385441 + C 4.517137 -1.353444 -0.203822 + C 3.378528 -0.388819 0.113706 + C 2.016941 -0.935281 -0.297885 + C 0.851443 -0.005384 0.014492 + C -0.502130 -0.623684 -0.313793 + C -1.691869 0.269065 0.014390 + C -3.030498 -0.402066 -0.268337 + C -4.240879 0.454091 0.080499 + C -5.565004 -0.252359 -0.183520 + C -6.789550 0.575271 0.183416 + C -8.105209 -0.150430 -0.072901 + C -9.327710 0.672034 0.310282 + H 7.787647 2.795379 0.169350 + H 8.476116 1.948360 -1.213759 + H 9.419843 2.131934 0.264672 + H 8.511597 -0.186194 0.128377 + H 7.805735 0.655281 1.488653 + H 6.482605 0.305675 -1.241871 + H 5.781133 1.177618 0.105402 + H 5.781024 -0.899668 1.476548 + H 6.585945 -1.767374 0.187512 + H 4.611001 -1.458380 -1.291107 + H 4.246247 -2.346110 0.171599 + H 3.372561 -0.178880 1.190260 + H 3.548232 0.572562 -0.382492 + H 1.852342 -1.894624 0.206980 + H 2.025223 -1.159973 -1.370980 + H 0.970660 0.933558 -0.538334 + H 0.877659 0.263671 1.077042 + H -0.530719 -0.889282 -1.377200 + H -0.603593 -1.568715 0.232724 + H -1.647571 0.558540 1.070935 + H -1.621638 1.201236 -0.557912 + H -3.083544 -1.343106 0.291609 + H -3.077915 -0.681130 -1.327622 + H -4.188469 0.743201 1.136755 + H -4.206241 1.388929 -0.490821 + H -5.620817 -0.531150 -1.242445 + H -5.586109 -1.194659 0.376446 + H -6.778622 1.515400 -0.380575 + H -6.733205 0.857852 1.241409 + H -8.108173 -1.093272 0.484293 + H -8.164216 -0.425455 -1.131434 + H -9.365928 1.607449 -0.253592 + H -10.254520 0.129192 0.116430 + H -9.310701 0.929145 1.372348 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.903465 3.685122 -0.231420 + 1 C 6.0000 0 12.011 14.817578 1.205744 0.744743 + 2 C 6.0000 0 12.011 12.181168 0.650371 -0.276179 + 3 C 6.0000 0 12.011 11.091877 -1.819272 0.728379 + 4 C 6.0000 0 12.011 8.536152 -2.557638 -0.385168 + 5 C 6.0000 0 12.011 6.384493 -0.734760 0.214873 + 6 C 6.0000 0 12.011 3.811465 -1.767424 -0.562920 + 7 C 6.0000 0 12.011 1.608994 -0.010174 0.027386 + 8 C 6.0000 0 12.011 -0.948888 -1.178591 -0.592982 + 9 C 6.0000 0 12.011 -3.197169 0.508460 0.027193 + 10 C 6.0000 0 12.011 -5.726811 -0.759794 -0.507083 + 11 C 6.0000 0 12.011 -8.014099 0.858108 0.152121 + 12 C 6.0000 0 12.011 -10.516333 -0.476889 -0.346803 + 13 C 6.0000 0 12.011 -12.830391 1.087105 0.346607 + 14 C 6.0000 0 12.011 -15.316624 -0.284271 -0.137762 + 15 C 6.0000 0 12.011 -17.626818 1.269960 0.586347 + 16 H 1.0000 0 1.008 14.716520 5.282502 0.320026 + 17 H 1.0000 0 1.008 16.017538 3.681867 -2.293672 + 18 H 1.0000 0 1.008 17.800924 4.028772 0.500158 + 19 H 1.0000 0 1.008 16.084588 -0.351855 0.242597 + 20 H 1.0000 0 1.008 14.750702 1.238301 2.813147 + 21 H 1.0000 0 1.008 12.250349 0.577642 -2.346796 + 22 H 1.0000 0 1.008 10.924759 2.225376 0.199180 + 23 H 1.0000 0 1.008 10.924552 -1.700126 2.790271 + 24 H 1.0000 0 1.008 12.445632 -3.339852 0.354346 + 25 H 1.0000 0 1.008 8.713528 -2.755940 -2.439839 + 26 H 1.0000 0 1.008 8.024243 -4.433506 0.324276 + 27 H 1.0000 0 1.008 6.373217 -0.338033 2.249266 + 28 H 1.0000 0 1.008 6.705187 1.081986 -0.722806 + 29 H 1.0000 0 1.008 3.500419 -3.580321 0.391136 + 30 H 1.0000 0 1.008 3.827117 -2.192031 -2.590776 + 31 H 1.0000 0 1.008 1.834281 1.764169 -1.017304 + 32 H 1.0000 0 1.008 1.658535 0.498266 2.035315 + 33 H 1.0000 0 1.008 -1.002913 -1.680499 -2.602531 + 34 H 1.0000 0 1.008 -1.140625 -2.964442 0.439785 + 35 H 1.0000 0 1.008 -3.113459 1.055488 2.023774 + 36 H 1.0000 0 1.008 -3.064452 2.270006 -1.054302 + 37 H 1.0000 0 1.008 -5.827055 -2.538102 0.551060 + 38 H 1.0000 0 1.008 -5.816417 -1.287150 -2.508841 + 39 H 1.0000 0 1.008 -7.915060 1.404447 2.148156 + 40 H 1.0000 0 1.008 -7.948644 2.624696 -0.927518 + 41 H 1.0000 0 1.008 -10.621804 -1.003729 -2.347881 + 42 H 1.0000 0 1.008 -10.556217 -2.257579 0.711379 + 43 H 1.0000 0 1.008 -12.809740 2.863692 -0.719182 + 44 H 1.0000 0 1.008 -12.723913 1.621106 2.345923 + 45 H 1.0000 0 1.008 -15.322227 -2.065984 0.915181 + 46 H 1.0000 0 1.008 -15.428133 -0.803994 -2.138100 + 47 H 1.0000 0 1.008 -17.699039 3.037638 -0.479220 + 48 H 1.0000 0 1.008 -19.378235 0.244137 0.220021 + 49 H 1.0000 0 1.008 -17.594675 1.755830 2.593363 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522648454153 0.00000000 0.00000000 + C 2 1 0 1.524671473509 113.02953230 0.00000000 + C 3 2 1 1.524069215536 112.81625755 180.60761523 + C 4 3 2 1.526096155967 114.83722913 184.25035517 + C 5 4 3 1.525698441985 114.77943878 296.16701535 + C 6 5 4 1.523794242997 112.57500942 189.40906120 + C 7 6 5 1.523375213198 114.16330141 179.47521800 + C 8 7 6 1.523884944114 112.81297820 184.27660551 + C 9 8 7 1.523214726565 114.17725832 178.76818115 + C 10 9 8 1.523902723221 112.83128471 182.53063711 + C 11 10 9 1.523060394809 114.08103362 178.64741078 + C 12 11 10 1.523839044029 112.97095508 181.25474979 + C 13 12 11 1.522868144225 113.89248739 178.88299023 + C 14 13 12 1.524236320232 113.25368509 180.59827329 + C 15 14 13 1.522427588011 113.17737666 179.30215403 + H 1 2 3 1.092792639195 111.04012581 60.52302945 + H 1 2 3 1.092966524564 110.99092439 301.09062896 + H 1 2 3 1.091395296743 111.74245703 180.88350286 + H 2 1 3 1.095227819933 109.58124395 122.05896730 + H 2 1 3 1.095259589222 109.73518465 237.95057510 + H 3 2 1 1.097009922846 109.27778967 58.77189440 + H 3 2 1 1.095431723638 109.10777145 303.24321121 + H 4 3 2 1.096507789880 109.16643369 61.37598386 + H 4 3 2 1.095373768185 108.63451775 306.27012510 + H 5 4 3 1.096362859719 109.36362183 59.42654171 + H 5 4 3 1.095312488976 108.59430631 174.57998968 + H 6 5 4 1.096849590655 109.22889899 310.89177448 + H 6 5 4 1.095109816968 110.18765998 67.08632157 + H 7 6 5 1.096504263639 108.87633066 57.49506768 + H 7 6 5 1.096397926492 109.33630482 302.33430221 + H 8 7 6 1.096102437060 109.64931150 61.81817912 + H 8 7 6 1.096398899381 109.28257399 306.00944272 + H 9 8 7 1.096446492272 109.29179243 301.52371826 + H 9 8 7 1.096384776355 108.93797244 56.67744659 + H 10 9 8 1.096378046714 109.31819415 304.37680813 + H 10 9 8 1.096085891853 109.62757061 60.19766151 + H 11 10 9 1.096316016911 109.01230833 56.44406308 + H 11 10 9 1.096453267924 109.22732064 301.23966233 + H 12 11 10 1.096361400489 109.32353753 303.21097315 + H 12 11 10 1.096142832111 109.56769447 58.98037267 + H 13 12 11 1.096431541454 109.23509758 301.34875020 + H 13 12 11 1.096328808282 109.06854033 56.65116205 + H 14 13 12 1.096379655339 109.51493930 58.33757605 + H 14 13 12 1.096528608607 109.34272588 302.65101732 + H 15 14 13 1.095182326298 109.06633361 57.06848915 + H 15 14 13 1.095268485482 109.18235832 301.68115744 + H 16 15 14 1.092893261714 111.13759906 59.70890892 + H 16 15 14 1.091436277697 111.62190303 179.99157699 + H 16 15 14 1.092877631148 111.05067385 300.09755295 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877388576588 0.00000000 0.00000000 + C 2 1 0 2.881211529135 113.02953230 0.00000000 + C 3 2 1 2.880073426504 112.81625755 180.60761523 + C 4 3 2 2.883903788808 114.83722913 184.25035517 + C 5 4 3 2.883152218303 114.77943878 296.16701535 + C 6 5 4 2.879553803711 112.57500942 189.40906120 + C 7 6 5 2.878761952149 114.16330141 179.47521800 + C 8 7 6 2.879725203982 112.81297820 184.27660551 + C 9 8 7 2.878458676364 114.17725832 178.76818115 + C 10 9 8 2.879758801624 112.83128471 182.53063711 + C 11 10 9 2.878167031610 114.08103362 178.64741078 + C 12 11 10 2.879638465390 112.97095508 181.25474979 + C 13 12 11 2.877803730658 113.89248739 178.88299023 + C 14 13 12 2.880389208614 113.25368509 180.59827329 + C 15 14 13 2.876971200067 113.17737666 179.30215403 + H 1 2 3 2.065078809243 111.04012581 60.52302945 + H 1 2 3 2.065407404970 110.99092439 301.09062896 + H 1 2 3 2.062438214693 111.74245703 180.88350286 + H 2 1 3 2.069680633924 109.58124395 122.05896730 + H 2 1 3 2.069740669181 109.73518465 237.95057510 + H 3 2 1 2.073048320373 109.27778967 58.77189440 + H 3 2 1 2.070065956084 109.10777145 303.24321121 + H 4 3 2 2.072099426585 109.16643369 61.37598386 + H 4 3 2 2.069956436152 108.63451775 306.27012510 + H 5 4 3 2.071825548272 109.36362183 59.42654171 + H 5 4 3 2.069840635228 108.59430631 174.57998968 + H 6 5 4 2.072745336441 109.22889899 310.89177448 + H 6 5 4 2.069457640638 110.18765998 67.08632157 + H 7 6 5 2.072092762955 108.87633066 57.49506768 + H 7 6 5 2.071891814870 109.33630482 302.33430221 + H 8 7 6 2.071333420766 109.64931150 61.81817912 + H 8 7 6 2.071893653362 109.28257399 306.00944272 + H 9 8 7 2.071983590892 109.29179243 301.52371826 + H 9 8 7 2.071866964712 108.93797244 56.67744659 + H 10 9 8 2.071854247534 109.31819415 304.37680813 + H 10 9 8 2.071302154856 109.62757061 60.19766151 + H 11 10 9 2.071737028193 109.01230833 56.44406308 + H 11 10 9 2.071996395020 109.22732064 301.23966233 + H 12 11 10 2.071822790726 109.32353753 303.21097315 + H 12 11 10 2.071409756350 109.56769447 58.98037267 + H 13 12 11 2.071955337941 109.23509758 301.34875020 + H 13 12 11 2.071761200382 109.06854033 56.65116205 + H 14 13 12 2.071857287394 109.51493930 58.33757605 + H 14 13 12 2.072138768277 109.34272588 302.65101732 + H 15 14 13 2.069594663413 109.06633361 57.06848915 + H 15 14 13 2.069757480676 109.18235832 301.68115744 + H 16 15 14 2.065268958248 111.13759906 59.70890892 + H 16 15 14 2.062515657474 111.62190303 179.99157699 + H 16 15 14 2.065239420759 111.05067385 300.09755295 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26282 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52695 + la=0 lb=0: 9088 shell pairs + la=1 lb=0: 8140 shell pairs + la=1 lb=1: 1860 shell pairs + la=2 lb=0: 3088 shell pairs + la=2 lb=1: 1386 shell pairs + la=2 lb=2: 278 shell pairs + la=3 lb=0: 1468 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1017.630526544262 Eh + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.0 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.572e-05 +Time for diagonalization ... 0.076 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.041 sec +Total time needed ... 0.119 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203794 +Total number of batches ... 3209 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4076 +Time for grid setup = 0.985 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26126 +Total number of batches ... 442 +Average number of points per batch ... 59 +Average number of grid points per atom ... 523 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53561 +Total number of batches ... 864 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116070 +Total number of batches ... 1842 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.924 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -630.2549291500 0.000000000000 0.00188601 0.00003704 0.0315617 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -630.25775430 -0.0028251495 0.001060 0.001060 0.005855 0.000114 + *** Restarting incremental Fock matrix formation *** + 2 -630.26627515 -0.0085208463 0.001001 0.001577 0.002194 0.000044 + 3 -630.26686888 -0.0005937347 0.000328 0.000882 0.001586 0.000026 + 4 -630.26692010 -0.0000512162 0.000048 0.000104 0.000332 0.000005 + 5 -630.26692045 -0.0000003554 0.000019 0.000028 0.000108 0.000001 + 6 -630.26692059 -0.0000001413 0.000004 0.000009 0.000023 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Old exchange energy = -32.493415523 Eh +New exchange energy = -32.493424725 Eh +Exchange energy change after final integration = -0.000009202 Eh +Total energy after final integration = -630.266929804 Eh +Final COS-X integration done in = 14.391 sec +Total Energy : -630.26692980 Eh -17150.43507 eV + Last Energy change ... -8.3419e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8818e-16 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 1 min 9 sec + +Maximum memory used throughout the entire SCF-calculation: 138.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016293676 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283223479842 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000380692 -0.000136816 0.000121680 + 2 C : -0.000072249 0.000085282 -0.000114674 + 3 C : 0.000007785 -0.000146537 0.000199904 + 4 C : -0.000056541 0.000343867 0.000010937 + 5 C : -0.000086723 0.000210393 -0.000142807 + 6 C : 0.000114985 -0.000155791 0.000078496 + 7 C : -0.000069844 0.000110713 0.000107514 + 8 C : 0.000060057 -0.000101754 -0.000014594 + 9 C : -0.000046630 0.000098133 0.000223311 + 10 C : 0.000082618 0.000039460 -0.000127093 + 11 C : -0.000074827 0.000028354 0.000287627 + 12 C : 0.000101326 0.000040564 -0.000183338 + 13 C : -0.000110043 0.000074492 0.000220083 + 14 C : 0.000100300 0.000000625 -0.000216942 + 15 C : -0.000129407 0.000128616 0.000071859 + 16 C : 0.000113242 -0.000158594 -0.000139532 + 17 H : -0.000077208 -0.000101908 -0.000005609 + 18 H : -0.000098541 0.000005617 -0.000022692 + 19 H : 0.000016711 0.000081424 -0.000197918 + 20 H : 0.000134891 0.000098837 0.000042082 + 21 H : -0.000008548 -0.000208542 -0.000012168 + 22 H : -0.000032621 0.000017792 -0.000025008 + 23 H : -0.000183790 0.000019839 -0.000081533 + 24 H : -0.000007042 -0.000126045 -0.000008842 + 25 H : 0.000007885 -0.000000878 0.000012947 + 26 H : 0.000077285 -0.000062707 0.000013361 + 27 H : -0.000055185 -0.000001903 0.000022793 + 28 H : 0.000002448 -0.000006290 -0.000014949 + 29 H : 0.000020653 0.000054355 -0.000066295 + 30 H : -0.000049293 -0.000033575 -0.000068900 + 31 H : 0.000057160 -0.000026134 -0.000002524 + 32 H : -0.000029131 0.000013167 -0.000038052 + 33 H : 0.000032816 0.000028155 -0.000010377 + 34 H : 0.000025892 -0.000022289 -0.000021818 + 35 H : -0.000041137 -0.000022505 -0.000075607 + 36 H : 0.000025016 0.000052625 0.000003174 + 37 H : -0.000049164 -0.000024649 -0.000036012 + 38 H : 0.000008929 0.000013803 -0.000064902 + 39 H : 0.000011797 -0.000006258 -0.000031881 + 40 H : 0.000016941 0.000048413 0.000014600 + 41 H : -0.000074566 -0.000027373 -0.000012415 + 42 H : -0.000018963 0.000008288 -0.000026723 + 43 H : 0.000078759 0.000032001 -0.000030865 + 44 H : -0.000079850 -0.000000238 0.000022085 + 45 H : 0.000000112 0.000033141 0.000025922 + 46 H : 0.000098297 0.000045298 -0.000004520 + 47 H : -0.000023628 0.000003451 -0.000003966 + 48 H : -0.000046293 0.000056093 0.000020538 + 49 H : -0.000022870 0.000047222 0.000078013 + 50 H : -0.000014902 -0.000015898 0.000021180 + +Difference to translation invariance: + : 0.0000176013 0.0004333347 -0.0002044524 + +Difference to rotation invariance: + : -0.0008201731 0.0027265603 -0.0049221560 + +Norm of the cartesian gradient ... 0.0011434571 +RMS gradient ... 0.0000933629 +MAX gradient ... 0.0003806922 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.105 sec + +One electron gradient .... 0.235 sec ( 1.2%) +RI-J Coulomb gradient .... 0.925 sec ( 4.6%) +COSX gradient .... 16.234 sec ( 80.7%) +XC gradient .... 1.793 sec ( 8.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283223480 Eh +Current gradient norm .... 0.001143457 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 .... 0.996827969 +Lowest eigenvalues of augmented Hessian: + -0.000069453 0.004976590 0.010695470 0.011502322 0.011584809 +Length of the computed step .... 0.079839685 +The final length of the internal step .... 0.079839685 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0047713338 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0874354182 RMS(Int)= 0.0048040795 + Iter 1: RMS(Cart)= 0.0021115915 RMS(Int)= 0.0003874782 + Iter 2: RMS(Cart)= 0.0000652802 RMS(Int)= 0.0000064531 + Iter 3: RMS(Cart)= 0.0000025544 RMS(Int)= 0.0000005321 + Iter 4: RMS(Cart)= 0.0000000791 RMS(Int)= 0.0000000082 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0001739201 0.0000050000 NO + RMS gradient 0.0001507120 0.0001000000 NO + MAX gradient 0.0007427544 0.0003000000 NO + RMS step 0.0047713338 0.0020000000 NO + MAX step 0.0190601981 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.35 + Max(Dihed) 1.09 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) 1.5226 -0.000028 -0.0000 1.5226 + 2. B(C 2,C 1) 1.5247 0.000181 -0.0004 1.5242 + 3. B(C 3,C 2) 1.5241 -0.000224 0.0003 1.5243 + 4. B(C 4,C 3) 1.5261 0.000014 0.0002 1.5263 + 5. B(C 5,C 4) 1.5257 -0.000102 -0.0002 1.5255 + 6. B(C 6,C 5) 1.5238 0.000054 -0.0001 1.5237 + 7. B(C 7,C 6) 1.5234 0.000001 -0.0000 1.5234 + 8. B(C 8,C 7) 1.5239 0.000037 -0.0002 1.5237 + 9. B(C 9,C 8) 1.5232 0.000018 0.0000 1.5232 + 10. B(C 10,C 9) 1.5239 0.000055 -0.0002 1.5237 + 11. B(C 11,C 10) 1.5231 -0.000010 0.0001 1.5231 + 12. B(C 12,C 11) 1.5238 0.000055 -0.0001 1.5237 + 13. B(C 13,C 12) 1.5229 -0.000060 0.0001 1.5230 + 14. B(C 14,C 13) 1.5242 0.000045 -0.0001 1.5242 + 15. B(C 15,C 14) 1.5224 -0.000114 0.0001 1.5225 + 16. B(H 16,C 0) 1.0928 -0.000026 0.0000 1.0928 + 17. B(H 17,C 0) 1.0930 -0.000002 -0.0000 1.0929 + 18. B(H 18,C 0) 1.0914 -0.000037 0.0000 1.0914 + 19. B(H 19,C 1) 1.0952 -0.000007 -0.0000 1.0952 + 20. B(H 20,C 1) 1.0953 -0.000002 0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 0.000013 -0.0000 1.0970 + 22. B(H 22,C 2) 1.0954 0.000112 -0.0002 1.0952 + 23. B(H 23,C 3) 1.0965 -0.000011 0.0000 1.0965 + 24. B(H 24,C 3) 1.0954 0.000005 -0.0001 1.0953 + 25. B(H 25,C 4) 1.0964 -0.000002 0.0000 1.0964 + 26. B(H 26,C 4) 1.0953 0.000024 -0.0001 1.0953 + 27. B(H 27,C 5) 1.0968 -0.000012 0.0000 1.0969 + 28. B(H 28,C 5) 1.0951 0.000075 -0.0001 1.0950 + 29. B(H 29,C 6) 1.0965 0.000009 -0.0000 1.0965 + 30. B(H 30,C 6) 1.0964 0.000008 -0.0000 1.0964 + 31. B(H 31,C 7) 1.0961 0.000019 0.0001 1.0962 + 32. B(H 32,C 7) 1.0964 0.000000 0.0000 1.0964 + 33. B(H 33,C 8) 1.0964 0.000027 -0.0001 1.0964 + 34. B(H 34,C 8) 1.0964 -0.000007 -0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 0.000019 0.0000 1.0964 + 36. B(H 36,C 9) 1.0961 -0.000017 0.0001 1.0962 + 37. B(H 37,C 10) 1.0963 -0.000035 0.0000 1.0963 + 38. B(H 38,C 10) 1.0965 0.000035 -0.0001 1.0964 + 39. B(H 39,C 11) 1.0964 0.000026 -0.0000 1.0964 + 40. B(H 40,C 11) 1.0961 -0.000034 0.0001 1.0962 + 41. B(H 41,C 12) 1.0964 0.000030 -0.0001 1.0964 + 42. B(H 42,C 12) 1.0963 -0.000032 0.0000 1.0963 + 43. B(H 43,C 13) 1.0964 -0.000030 0.0000 1.0964 + 44. B(H 44,C 13) 1.0965 0.000030 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 -0.000026 0.0000 1.0952 + 46. B(H 46,C 14) 1.0953 0.000012 -0.0000 1.0953 + 47. B(H 47,C 15) 1.0929 0.000019 -0.0000 1.0929 + 48. B(H 48,C 15) 1.0914 -0.000005 0.0000 1.0915 + 49. B(H 49,C 15) 1.0929 0.000010 -0.0000 1.0929 + 50. A(C 1,C 0,H 18) 111.74 0.000303 -0.04 111.70 + 51. A(C 1,C 0,H 16) 111.04 -0.000218 0.01 111.05 + 52. A(H 16,C 0,H 17) 107.43 0.000047 0.01 107.44 + 53. A(C 1,C 0,H 17) 110.99 -0.000070 0.03 111.02 + 54. A(H 17,C 0,H 18) 107.68 -0.000080 0.03 107.70 + 55. A(H 16,C 0,H 18) 107.77 0.000015 -0.03 107.74 + 56. A(C 2,C 1,H 19) 109.22 0.000113 0.02 109.23 + 57. A(C 0,C 1,C 2) 113.03 -0.000069 -0.06 112.97 + 58. A(C 0,C 1,H 19) 109.58 -0.000099 0.06 109.64 + 59. A(C 0,C 1,H 20) 109.74 0.000150 -0.06 109.67 + 60. A(H 19,C 1,H 20) 105.91 -0.000066 0.04 105.94 + 61. A(C 2,C 1,H 20) 109.12 -0.000029 0.01 109.13 + 62. A(C 1,C 2,C 3) 112.82 -0.000069 0.11 112.92 + 63. A(C 3,C 2,H 21) 109.32 0.000068 0.03 109.35 + 64. A(C 1,C 2,H 22) 109.11 0.000228 -0.12 108.99 + 65. A(H 21,C 2,H 22) 106.04 -0.000047 -0.00 106.04 + 66. A(C 1,C 2,H 21) 109.28 -0.000083 0.04 109.31 + 67. A(C 3,C 2,H 22) 110.05 -0.000097 -0.05 109.99 + 68. A(C 2,C 3,H 24) 108.63 -0.000059 0.10 108.73 + 69. A(C 2,C 3,C 4) 114.84 0.000220 -0.11 114.73 + 70. A(H 23,C 3,H 24) 105.95 0.000004 0.01 105.96 + 71. A(C 4,C 3,H 24) 108.77 -0.000144 0.07 108.84 + 72. A(C 4,C 3,H 23) 109.11 -0.000030 -0.00 109.11 + 73. A(C 2,C 3,H 23) 109.17 -0.000007 -0.06 109.11 + 74. A(C 5,C 4,H 25) 109.32 -0.000098 -0.03 109.29 + 75. A(C 3,C 4,H 26) 108.59 -0.000170 0.07 108.66 + 76. A(H 25,C 4,H 26) 105.92 0.000068 0.03 105.95 + 77. A(C 5,C 4,H 26) 108.49 -0.000172 0.12 108.61 + 78. A(C 3,C 4,C 5) 114.78 0.000498 -0.19 114.59 + 79. A(C 3,C 4,H 25) 109.36 -0.000156 0.02 109.38 + 80. A(H 27,C 5,H 28) 106.11 -0.000062 -0.03 106.08 + 81. A(C 4,C 5,H 28) 110.19 0.000096 -0.09 110.10 + 82. A(C 4,C 5,C 6) 112.58 -0.000470 0.27 112.85 + 83. A(C 6,C 5,H 28) 109.32 0.000208 -0.11 109.21 + 84. A(C 6,C 5,H 27) 109.20 0.000080 -0.02 109.18 + 85. A(C 4,C 5,H 27) 109.23 0.000172 -0.03 109.20 + 86. A(H 29,C 6,H 30) 105.81 0.000060 0.07 105.88 + 87. A(C 5,C 6,H 30) 109.34 -0.000150 0.06 109.40 + 88. A(C 5,C 6,C 7) 114.16 0.000574 -0.35 113.81 + 89. A(C 7,C 6,H 29) 108.95 -0.000158 0.12 109.07 + 90. A(C 5,C 6,H 29) 108.88 -0.000198 0.11 108.98 + 91. A(C 7,C 6,H 30) 109.36 -0.000165 0.03 109.39 + 92. A(C 6,C 7,C 8) 112.81 -0.000516 0.31 113.12 + 93. A(C 8,C 7,H 32) 109.24 0.000100 -0.05 109.19 + 94. A(C 6,C 7,H 32) 109.28 0.000171 -0.04 109.24 + 95. A(C 8,C 7,H 31) 109.60 0.000209 -0.08 109.53 + 96. A(C 6,C 7,H 31) 109.65 0.000141 -0.12 109.53 + 97. A(H 31,C 7,H 32) 106.02 -0.000078 -0.04 105.98 + 98. A(H 33,C 8,H 34) 105.80 0.000077 0.07 105.87 + 99. A(C 7,C 8,H 34) 108.94 -0.000258 0.09 109.02 + 100. A(C 9,C 8,H 33) 109.30 -0.000228 0.05 109.35 + 101. A(C 7,C 8,H 33) 109.29 -0.000150 0.08 109.37 + 102. A(C 7,C 8,C 9) 114.18 0.000700 -0.34 113.84 + 103. A(C 9,C 8,H 34) 109.00 -0.000186 0.09 109.08 + 104. A(C 8,C 9,H 36) 109.63 0.000228 -0.11 109.51 + 105. A(C 10,C 9,H 35) 109.30 0.000138 -0.05 109.25 + 106. A(C 8,C 9,H 35) 109.32 0.000191 -0.05 109.27 + 107. A(C 8,C 9,C 10) 112.83 -0.000670 0.29 113.12 + 108. A(H 35,C 9,H 36) 106.02 -0.000100 -0.04 105.98 + 109. A(C 10,C 9,H 36) 109.51 0.000249 -0.05 109.46 + 110. A(C 9,C 10,C 11) 114.08 0.000743 -0.28 113.80 + 111. A(H 37,C 10,H 38) 105.84 0.000095 0.05 105.89 + 112. A(C 11,C 10,H 38) 109.27 -0.000218 0.04 109.31 + 113. A(C 9,C 10,H 38) 109.23 -0.000167 0.07 109.30 + 114. A(C 11,C 10,H 37) 109.09 -0.000206 0.06 109.15 + 115. A(C 9,C 10,H 37) 109.01 -0.000292 0.08 109.09 + 116. A(C 10,C 11,C 12) 112.97 -0.000610 0.21 113.18 + 117. A(C 12,C 11,H 40) 109.42 0.000193 -0.04 109.39 + 118. A(C 10,C 11,H 40) 109.57 0.000274 -0.10 109.47 + 119. A(C 12,C 11,H 39) 109.31 0.000137 -0.03 109.29 + 120. A(C 10,C 11,H 39) 109.32 0.000129 -0.03 109.29 + 121. A(H 39,C 11,H 40) 106.01 -0.000091 -0.03 105.98 + 122. A(C 11,C 12,C 13) 113.89 0.000613 -0.19 113.71 + 123. A(H 41,C 12,H 42) 105.89 0.000088 0.03 105.92 + 124. A(C 13,C 12,H 42) 109.18 -0.000161 0.04 109.22 + 125. A(C 11,C 12,H 42) 109.07 -0.000282 0.08 109.15 + 126. A(C 13,C 12,H 41) 109.27 -0.000168 0.02 109.29 + 127. A(C 11,C 12,H 41) 109.24 -0.000126 0.04 109.27 + 128. A(C 12,C 13,C 14) 113.25 -0.000347 0.10 113.35 + 129. A(H 43,C 13,H 44) 105.95 -0.000056 -0.01 105.94 + 130. A(C 14,C 13,H 44) 109.23 0.000072 0.02 109.24 + 131. A(C 12,C 13,H 44) 109.34 0.000044 -0.01 109.34 + 132. A(C 14,C 13,H 43) 109.29 0.000087 -0.02 109.27 + 133. A(C 12,C 13,H 43) 109.51 0.000219 -0.08 109.44 + 134. A(C 13,C 14,C 15) 113.18 0.000245 -0.05 113.13 + 135. A(H 45,C 14,H 46) 105.98 0.000036 0.01 105.99 + 136. A(C 15,C 14,H 46) 109.61 -0.000048 -0.01 109.60 + 137. A(C 13,C 14,H 46) 109.18 -0.000042 -0.01 109.18 + 138. A(C 15,C 14,H 45) 109.56 -0.000052 0.01 109.57 + 139. A(C 13,C 14,H 45) 109.07 -0.000154 0.06 109.12 + 140. A(H 48,C 15,H 49) 107.63 -0.000052 0.04 107.67 + 141. A(H 47,C 15,H 49) 107.49 -0.000014 -0.00 107.49 + 142. A(C 14,C 15,H 49) 111.05 -0.000053 0.02 111.07 + 143. A(H 47,C 15,H 48) 107.72 -0.000046 -0.01 107.71 + 144. A(C 14,C 15,H 48) 111.62 0.000063 -0.02 111.61 + 145. A(C 14,C 15,H 47) 111.14 0.000094 -0.03 111.11 + 146. D(H 20,C 1,C 0,H 16) -61.53 -0.000058 -0.10 -61.63 + 147. D(H 19,C 1,C 0,H 18) -57.06 0.000067 -0.20 -57.26 + 148. D(C 2,C 1,C 0,H 16) 60.52 -0.000035 -0.17 60.35 + 149. D(H 20,C 1,C 0,H 18) 58.83 0.000016 -0.16 58.68 + 150. D(H 19,C 1,C 0,H 16) -177.42 -0.000008 -0.14 -177.56 + 151. D(H 19,C 1,C 0,H 17) 63.15 0.000123 -0.18 62.97 + 152. D(H 20,C 1,C 0,H 17) 179.04 0.000072 -0.13 178.91 + 153. D(C 2,C 1,C 0,H 18) -179.12 0.000040 -0.23 -179.35 + 154. D(C 2,C 1,C 0,H 17) -58.91 0.000096 -0.21 -59.12 + 155. D(H 21,C 2,C 1,H 20) -178.84 0.000097 0.02 -178.81 + 156. D(H 21,C 2,C 1,C 0) 58.77 -0.000028 0.13 58.91 + 157. D(C 3,C 2,C 1,H 20) -57.00 0.000078 0.16 -56.84 + 158. D(C 3,C 2,C 1,C 0) -179.39 -0.000046 0.27 -179.12 + 159. D(H 22,C 2,C 1,C 0) -56.76 -0.000052 0.18 -56.57 + 160. D(H 21,C 2,C 1,H 19) -63.49 0.000064 0.08 -63.41 + 161. D(H 22,C 2,C 1,H 20) 65.64 0.000072 0.07 65.71 + 162. D(C 3,C 2,C 1,H 19) 58.34 0.000045 0.22 58.56 + 163. D(H 22,C 2,C 1,H 19) -179.02 0.000039 0.13 -178.89 + 164. D(H 24,C 3,C 2,H 21) 68.08 0.000043 -0.13 67.95 + 165. D(C 4,C 3,C 2,H 22) 62.14 0.000051 -0.24 61.90 + 166. D(H 23,C 3,C 2,H 21) -176.81 0.000011 -0.10 -176.91 + 167. D(H 23,C 3,C 2,C 1) 61.38 0.000115 -0.24 61.14 + 168. D(H 24,C 3,C 2,C 1) -53.73 0.000147 -0.27 -54.00 + 169. D(H 24,C 3,C 2,H 22) -175.84 -0.000029 -0.15 -175.98 + 170. D(H 23,C 3,C 2,H 22) -60.73 -0.000060 -0.11 -60.85 + 171. D(C 4,C 3,C 2,C 1) -175.75 0.000227 -0.36 -176.11 + 172. D(C 4,C 3,C 2,H 21) -53.94 0.000123 -0.22 -54.16 + 173. D(C 5,C 4,C 3,H 24) 174.22 -0.000032 0.28 174.50 + 174. D(H 25,C 4,C 3,C 2) 59.43 0.000043 0.22 59.65 + 175. D(C 5,C 4,C 3,C 2) -63.83 -0.000066 0.39 -63.45 + 176. D(C 5,C 4,C 3,H 23) 59.07 0.000058 0.23 59.30 + 177. D(H 26,C 4,C 3,H 24) 52.63 -0.000019 0.20 52.83 + 178. D(H 26,C 4,C 3,H 23) -62.52 0.000071 0.15 -62.36 + 179. D(H 26,C 4,C 3,C 2) 174.58 -0.000053 0.31 174.89 + 180. D(H 25,C 4,C 3,H 24) -62.52 0.000077 0.11 -62.41 + 181. D(H 25,C 4,C 3,H 23) -177.67 0.000166 0.07 -177.60 + 182. D(H 28,C 5,C 4,H 26) -171.27 0.000090 -1.02 -172.29 + 183. D(H 28,C 5,C 4,H 25) -56.20 0.000025 -0.94 -57.14 + 184. D(H 28,C 5,C 4,C 3) 67.09 0.000102 -1.07 66.01 + 185. D(H 27,C 5,C 4,H 26) 72.54 0.000010 -0.91 71.62 + 186. D(H 27,C 5,C 4,H 25) -172.39 -0.000055 -0.83 -173.22 + 187. D(H 27,C 5,C 4,C 3) -49.11 0.000022 -0.96 -50.07 + 188. D(C 6,C 5,C 4,H 26) -48.95 0.000100 -1.04 -49.99 + 189. D(C 6,C 5,C 4,H 25) 66.12 0.000035 -0.96 65.17 + 190. D(C 6,C 5,C 4,C 3) -170.59 0.000112 -1.09 -171.68 + 191. D(H 30,C 6,C 5,H 28) 65.14 0.000046 0.27 65.41 + 192. D(H 30,C 6,C 5,H 27) -179.16 0.000132 0.16 -179.01 + 193. D(H 30,C 6,C 5,C 4) -57.67 0.000094 0.28 -57.39 + 194. D(H 29,C 6,C 5,H 28) -179.70 -0.000073 0.44 -179.25 + 195. D(H 29,C 6,C 5,H 27) -64.00 0.000013 0.33 -63.68 + 196. D(H 29,C 6,C 5,C 4) 57.50 -0.000025 0.45 57.95 + 197. D(C 7,C 6,C 5,H 28) -57.72 -0.000031 0.44 -57.28 + 198. D(C 7,C 6,C 5,H 27) 57.98 0.000055 0.32 58.30 + 199. D(C 7,C 6,C 5,C 4) 179.48 0.000017 0.45 179.92 + 200. D(H 32,C 7,C 6,H 29) 67.95 0.000054 -0.62 67.33 + 201. D(H 32,C 7,C 6,C 5) -53.99 0.000033 -0.60 -54.59 + 202. D(H 31,C 7,C 6,H 30) -61.03 0.000030 -0.59 -61.62 + 203. D(H 31,C 7,C 6,H 29) -176.24 0.000135 -0.75 -177.00 + 204. D(C 8,C 7,C 6,H 30) 61.43 0.000045 -0.57 60.86 + 205. D(H 31,C 7,C 6,C 5) 61.82 0.000115 -0.74 61.08 + 206. D(C 8,C 7,C 6,H 29) -53.79 0.000150 -0.73 -54.51 + 207. D(H 32,C 7,C 6,H 30) -176.83 -0.000052 -0.46 -177.29 + 208. D(C 8,C 7,C 6,C 5) -175.72 0.000130 -0.72 -176.44 + 209. D(H 34,C 8,C 7,H 32) -65.08 0.000011 0.29 -64.78 + 210. D(H 34,C 8,C 7,C 6) 56.68 -0.000046 0.41 57.09 + 211. D(H 33,C 8,C 7,H 32) 179.77 0.000141 0.12 179.89 + 212. D(H 33,C 8,C 7,H 31) 64.01 0.000062 0.24 64.25 + 213. D(H 33,C 8,C 7,C 6) -58.48 0.000085 0.24 -58.24 + 214. D(C 9,C 8,C 7,H 32) 57.01 0.000059 0.24 57.25 + 215. D(H 34,C 8,C 7,H 31) 179.16 -0.000069 0.41 179.57 + 216. D(C 9,C 8,C 7,H 31) -58.75 -0.000021 0.36 -58.39 + 217. D(C 9,C 8,C 7,C 6) 178.77 0.000002 0.36 179.13 + 218. D(H 36,C 9,C 8,H 34) -177.74 0.000160 -0.44 -178.18 + 219. D(H 36,C 9,C 8,H 33) -62.55 0.000026 -0.28 -62.83 + 220. D(H 36,C 9,C 8,C 7) 60.20 0.000151 -0.38 59.82 + 221. D(H 35,C 9,C 8,H 34) 66.44 0.000044 -0.30 66.13 + 222. D(H 35,C 9,C 8,H 33) -178.37 -0.000090 -0.14 -178.51 + 223. D(H 35,C 9,C 8,C 7) -55.62 0.000035 -0.24 -55.87 + 224. D(C 10,C 9,C 8,H 34) -55.41 0.000184 -0.39 -55.80 + 225. D(C 10,C 9,C 8,H 33) 59.78 0.000050 -0.23 59.55 + 226. D(C 10,C 9,C 8,C 7) -177.47 0.000175 -0.34 -177.81 + 227. D(H 38,C 10,C 9,H 36) 63.64 0.000048 0.32 63.96 + 228. D(H 38,C 10,C 9,H 35) 179.38 0.000145 0.21 179.60 + 229. D(H 38,C 10,C 9,C 8) -58.76 0.000035 0.31 -58.45 + 230. D(H 37,C 10,C 9,H 36) 178.84 -0.000090 0.46 179.31 + 231. D(H 37,C 10,C 9,H 35) -65.41 0.000007 0.36 -65.06 + 232. D(H 37,C 10,C 9,C 8) 56.44 -0.000103 0.45 56.89 + 233. D(C 11,C 10,C 9,H 36) -58.95 -0.000063 0.40 -58.55 + 234. D(C 11,C 10,C 9,H 35) 56.79 0.000034 0.30 57.09 + 235. D(C 11,C 10,C 9,C 8) 178.65 -0.000076 0.39 179.04 + 236. D(H 40,C 11,C 10,H 38) -63.59 0.000007 -0.09 -63.68 + 237. D(H 40,C 11,C 10,H 37) -178.86 0.000127 -0.21 -179.07 + 238. D(H 40,C 11,C 10,C 9) 58.98 0.000146 -0.16 58.82 + 239. D(H 39,C 11,C 10,H 38) -179.36 -0.000110 0.02 -179.34 + 240. D(H 39,C 11,C 10,H 37) 65.37 0.000010 -0.10 65.27 + 241. D(H 39,C 11,C 10,C 9) -56.79 0.000029 -0.05 -56.84 + 242. D(C 12,C 11,C 10,H 38) 58.68 0.000035 -0.07 58.61 + 243. D(C 12,C 11,C 10,H 37) -56.59 0.000154 -0.19 -56.77 + 244. D(C 12,C 11,C 10,C 9) -178.75 0.000174 -0.14 -178.88 + 245. D(H 42,C 12,C 11,H 40) 179.01 -0.000080 0.39 179.40 + 246. D(H 42,C 12,C 11,C 10) 56.65 -0.000154 0.40 57.05 + 247. D(H 41,C 12,C 11,H 40) 63.70 0.000039 0.29 64.00 + 248. D(H 41,C 12,C 11,H 39) 179.39 0.000114 0.22 179.61 + 249. D(H 41,C 12,C 11,C 10) -58.65 -0.000035 0.31 -58.34 + 250. D(C 13,C 12,C 11,H 40) -58.76 -0.000076 0.36 -58.40 + 251. D(H 42,C 12,C 11,H 39) -65.31 -0.000005 0.32 -64.99 + 252. D(C 13,C 12,C 11,H 39) 56.92 -0.000001 0.29 57.21 + 253. D(C 13,C 12,C 11,C 10) 178.88 -0.000150 0.38 179.26 + 254. D(H 44,C 13,C 12,H 42) 64.82 -0.000025 -0.10 64.72 + 255. D(H 44,C 13,C 12,H 41) -179.80 -0.000101 -0.04 -179.84 + 256. D(H 44,C 13,C 12,C 11) -57.35 0.000036 -0.10 -57.45 + 257. D(H 43,C 13,C 12,H 42) -179.49 0.000055 -0.17 -179.66 + 258. D(H 43,C 13,C 12,H 41) -64.11 -0.000021 -0.10 -64.21 + 259. D(H 43,C 13,C 12,C 11) 58.34 0.000116 -0.17 58.17 + 260. D(C 14,C 13,C 12,H 42) -57.23 0.000088 -0.19 -57.42 + 261. D(C 14,C 13,C 12,H 41) 58.15 0.000012 -0.12 58.03 + 262. D(C 14,C 13,C 12,C 11) -179.40 0.000150 -0.19 -179.59 + 263. D(H 46,C 14,C 13,H 44) 179.56 0.000054 0.14 179.71 + 264. D(H 46,C 14,C 13,H 43) 64.07 0.000033 0.17 64.23 + 265. D(H 46,C 14,C 13,C 12) -58.32 -0.000074 0.21 -58.10 + 266. D(H 45,C 14,C 13,H 44) -65.05 -0.000010 0.18 -64.87 + 267. D(H 45,C 14,C 13,H 43) 179.45 -0.000031 0.20 179.66 + 268. D(H 45,C 14,C 13,C 12) 57.07 -0.000138 0.25 57.32 + 269. D(C 15,C 14,C 13,H 44) 57.18 -0.000021 0.20 57.38 + 270. D(C 15,C 14,C 13,H 43) -58.31 -0.000042 0.22 -58.09 + 271. D(C 15,C 14,C 13,C 12) 179.30 -0.000149 0.27 179.57 + 272. D(H 47,C 15,C 14,C 13) 59.71 0.000036 -0.14 59.56 + 273. D(H 49,C 15,C 14,H 45) 62.05 -0.000041 -0.09 61.96 + 274. D(H 49,C 15,C 14,C 13) -59.90 0.000026 -0.14 -60.04 + 275. D(H 48,C 15,C 14,H 46) 57.85 0.000005 -0.13 57.72 + 276. D(H 48,C 15,C 14,H 45) -58.05 0.000018 -0.14 -58.19 + 277. D(H 48,C 15,C 14,C 13) 179.99 0.000085 -0.19 179.81 + 278. D(H 47,C 15,C 14,H 46) -62.43 -0.000044 -0.09 -62.52 + 279. D(H 49,C 15,C 14,H 46) 177.96 -0.000054 -0.09 177.87 + 280. D(H 47,C 15,C 14,H 45) -178.34 -0.000031 -0.10 -178.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.326914 2.044548 -0.141509 + C 7.806473 0.708458 0.370802 + C 6.417254 0.369457 -0.156836 + C 5.888411 -0.958211 0.373452 + C 4.539763 -1.383459 -0.200970 + C 3.383240 -0.446935 0.134505 + C 2.028699 -1.006846 -0.281883 + C 0.857199 -0.089525 0.044795 + C -0.495438 -0.700867 -0.299231 + C -1.679983 0.194547 0.040412 + C -3.025640 -0.453651 -0.260904 + C -4.221870 0.419629 0.094597 + C -5.559945 -0.252556 -0.187221 + C -6.764713 0.603448 0.180584 + C -8.098571 -0.080486 -0.095292 + C -9.299221 0.775558 0.283900 + H 7.670247 2.863792 0.161541 + H 8.378367 2.052644 -1.233196 + H 9.326516 2.261154 0.239443 + H 8.502979 -0.089400 0.091865 + H 7.782273 0.717494 1.465767 + H 6.443049 0.338725 -1.253095 + H 5.728508 1.179101 0.107064 + H 5.812092 -0.903612 1.465946 + H 6.625497 -1.740261 0.161727 + H 4.622504 -1.481094 -1.289870 + H 4.299092 -2.384151 0.173562 + H 3.376889 -0.254051 1.214285 + H 3.534579 0.525113 -0.346337 + H 1.875263 -1.973655 0.212048 + H 2.036953 -1.217623 -1.357759 + H 0.976108 0.860724 -0.488551 + H 0.879436 0.158714 1.112505 + H -0.521553 -0.948479 -1.366946 + H -0.602458 -1.653853 0.232200 + H -1.637832 0.462989 1.102586 + H -1.596814 1.137265 -0.512710 + H -3.097335 -1.401548 0.285284 + H -3.071516 -0.715906 -1.324460 + H -4.169470 0.691394 1.155443 + H -4.164024 1.362481 -0.461602 + H -5.614971 -0.517914 -1.249581 + H -5.609190 -1.199992 0.362244 + H -6.722266 1.549676 -0.371679 + H -6.708952 0.871717 1.242301 + H -8.135958 -1.028109 0.452496 + H -8.155318 -0.343273 -1.157041 + H -9.301653 1.717645 -0.270026 + H -10.240106 0.264083 0.073179 + H -9.286281 1.020689 1.348826 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.735587 3.863637 -0.267413 + 1 C 6.0000 0 12.011 14.752097 1.338792 0.700713 + 2 C 6.0000 0 12.011 12.126852 0.698173 -0.296376 + 3 C 6.0000 0 12.011 11.127485 -1.810756 0.705723 + 4 C 6.0000 0 12.011 8.578909 -2.614358 -0.379778 + 5 C 6.0000 0 12.011 6.393396 -0.844585 0.254177 + 6 C 6.0000 0 12.011 3.833685 -1.902664 -0.532682 + 7 C 6.0000 0 12.011 1.619871 -0.169178 0.084650 + 8 C 6.0000 0 12.011 -0.936243 -1.324448 -0.565464 + 9 C 6.0000 0 12.011 -3.174707 0.367640 0.076367 + 10 C 6.0000 0 12.011 -5.717631 -0.857276 -0.493037 + 11 C 6.0000 0 12.011 -7.978178 0.792983 0.178763 + 12 C 6.0000 0 12.011 -10.506773 -0.477263 -0.353796 + 13 C 6.0000 0 12.011 -12.783454 1.140352 0.341254 + 14 C 6.0000 0 12.011 -15.304082 -0.152096 -0.180075 + 15 C 6.0000 0 12.011 -17.572982 1.465591 0.536493 + 16 H 1.0000 0 1.008 14.494666 5.411783 0.305268 + 17 H 1.0000 0 1.008 15.832818 3.878934 -2.330402 + 18 H 1.0000 0 1.008 17.624561 4.272961 0.452482 + 19 H 1.0000 0 1.008 16.068302 -0.168941 0.173600 + 20 H 1.0000 0 1.008 14.706366 1.355866 2.769897 + 21 H 1.0000 0 1.008 12.175597 0.640097 -2.368007 + 22 H 1.0000 0 1.008 10.825311 2.228179 0.202322 + 23 H 1.0000 0 1.008 10.983261 -1.707579 2.770237 + 24 H 1.0000 0 1.008 12.520375 -3.288616 0.305619 + 25 H 1.0000 0 1.008 8.735266 -2.798861 -2.437501 + 26 H 1.0000 0 1.008 8.124107 -4.505393 0.327985 + 27 H 1.0000 0 1.008 6.381395 -0.480087 2.294666 + 28 H 1.0000 0 1.008 6.679385 0.992320 -0.654482 + 29 H 1.0000 0 1.008 3.543733 -3.729668 0.400713 + 30 H 1.0000 0 1.008 3.849284 -2.300974 -2.565793 + 31 H 1.0000 0 1.008 1.844577 1.626533 -0.923227 + 32 H 1.0000 0 1.008 1.661894 0.299927 2.102329 + 33 H 1.0000 0 1.008 -0.985592 -1.792366 -2.583153 + 34 H 1.0000 0 1.008 -1.138481 -3.125330 0.438795 + 35 H 1.0000 0 1.008 -3.095053 0.874922 2.083585 + 36 H 1.0000 0 1.008 -3.017541 2.149119 -0.968882 + 37 H 1.0000 0 1.008 -5.853116 -2.648542 0.539109 + 38 H 1.0000 0 1.008 -5.804324 -1.352867 -2.502868 + 39 H 1.0000 0 1.008 -7.879157 1.306546 2.183471 + 40 H 1.0000 0 1.008 -7.868864 2.574715 -0.872301 + 41 H 1.0000 0 1.008 -10.610757 -0.978715 -2.361366 + 42 H 1.0000 0 1.008 -10.599832 -2.267656 0.684543 + 43 H 1.0000 0 1.008 -12.703242 2.928464 -0.702372 + 44 H 1.0000 0 1.008 -12.678082 1.647306 2.347609 + 45 H 1.0000 0 1.008 -15.374732 -1.942844 0.855094 + 46 H 1.0000 0 1.008 -15.411317 -0.648692 -2.186491 + 47 H 1.0000 0 1.008 -17.577577 3.245879 -0.510275 + 48 H 1.0000 0 1.008 -19.350996 0.499044 0.138288 + 49 H 1.0000 0 1.008 -17.548529 1.928823 2.548912 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522648136883 0.00000000 0.00000000 + C 2 1 0 1.524222619434 112.96778512 0.00000000 + C 3 2 1 1.524329915035 112.92307795 180.87636623 + C 4 3 2 1.526318644544 114.72672474 183.88908687 + C 5 4 3 1.525504887223 114.58684854 296.55292103 + C 6 5 4 1.523699417853 112.84694917 188.31695064 + C 7 6 5 1.523354325862 113.81399591 179.92044207 + C 8 7 6 1.523719375324 113.12019230 183.56134326 + C 9 8 7 1.523242976927 113.83729662 179.12556115 + C 10 9 8 1.523727178472 113.11687511 182.19418747 + C 11 10 9 1.523143141389 113.79918429 179.03922608 + C 12 11 10 1.523711973267 113.17798360 181.11545654 + C 13 12 11 1.522987132130 113.70712408 179.26100875 + C 14 13 12 1.524156265854 113.35115666 180.41269529 + C 15 14 13 1.522549533773 113.12556051 179.56959330 + H 1 2 3 1.092799885204 111.04667639 60.35088952 + H 1 2 3 1.092928521396 111.01843312 300.88496471 + H 1 2 3 1.091442302599 111.69984953 180.65496722 + H 2 1 3 1.095218552948 109.64406371 122.08609032 + H 2 1 3 1.095269671801 109.67473519 238.02176504 + H 3 2 1 1.096993430359 109.31343234 58.90563994 + H 3 2 1 1.095233970659 108.98576983 303.42652451 + H 4 3 2 1.096516382724 109.11010944 61.14037716 + H 4 3 2 1.095319661539 108.73333309 306.00238052 + H 5 4 3 1.096395095564 109.38419032 59.64857216 + H 5 4 3 1.095254225258 108.66425983 174.88656293 + H 6 5 4 1.096891176653 109.19737400 309.92699289 + H 6 5 4 1.094983976854 110.09849604 66.01251664 + H 7 6 5 1.096462539784 108.98459542 57.94639574 + H 7 6 5 1.096359800995 109.39759936 302.61326396 + H 8 7 6 1.096161657002 109.52710575 61.07880113 + H 8 7 6 1.096413102532 109.24288109 305.40548569 + H 9 8 7 1.096361873422 109.36835451 301.76443032 + H 9 8 7 1.096382206459 109.02344821 57.09005318 + H 10 9 8 1.096381137201 109.27161535 304.13260442 + H 10 9 8 1.096165486103 109.51368456 59.81603312 + H 11 10 9 1.096344335622 109.08910512 56.89482937 + H 11 10 9 1.096373487918 109.30160210 301.54721514 + H 12 11 10 1.096355908283 109.29452551 303.15860103 + H 12 11 10 1.096208662282 109.46704553 58.81867066 + H 13 12 11 1.096381290450 109.27250509 301.65553140 + H 13 12 11 1.096344342767 109.14626432 57.05338796 + H 14 13 12 1.096423371358 109.43847369 58.17090907 + H 14 13 12 1.096503893726 109.33706298 302.54740230 + H 15 14 13 1.095198214732 109.12356931 57.31906111 + H 15 14 13 1.095257663154 109.17602612 301.89550019 + H 16 15 14 1.092871887384 111.11203706 59.56448538 + H 16 15 14 1.091454736004 111.60658779 179.80572856 + H 16 15 14 1.092851603036 111.06722190 299.96002987 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877387977033 0.00000000 0.00000000 + C 2 1 0 2.880363317859 112.96778512 0.00000000 + C 3 2 1 2.880566077159 112.92307795 180.87636623 + C 4 3 2 2.884324231287 114.72672474 183.88908687 + C 5 4 3 2.882786452810 114.58684854 296.55292103 + C 6 5 4 2.879374610157 112.84694917 188.31695064 + C 7 6 5 2.878722480804 113.81399591 179.92044207 + C 8 7 6 2.879412324312 113.12019230 183.56134326 + C 9 8 7 2.878512061811 113.83729662 179.12556115 + C 10 9 8 2.879427070125 113.11687511 182.19418747 + C 11 10 9 2.878323399985 113.79918429 179.03922608 + C 12 11 10 2.879398336452 113.17798360 181.11545654 + C 13 12 11 2.878028585213 113.70712408 179.26100875 + C 14 13 12 2.880237927764 113.35115666 180.41269529 + C 15 14 13 2.877201644161 113.12556051 179.56959330 + H 1 2 3 2.065092502216 111.04667639 60.35088952 + H 1 2 3 2.065335589391 111.01843312 300.88496471 + H 1 2 3 2.062527042889 111.69984953 180.65496722 + H 2 1 3 2.069663121860 109.64406371 122.08609032 + H 2 1 3 2.069759722493 109.67473519 238.02176504 + H 3 2 1 2.073017154088 109.31343234 58.90563994 + H 3 2 1 2.069692257113 108.98576983 303.42652451 + H 4 3 2 2.072115664706 109.11010944 61.14037716 + H 4 3 2 2.069854189407 108.73333309 306.00238052 + H 5 4 3 2.071886465191 109.38419032 59.64857216 + H 5 4 3 2.069730532758 108.66425983 174.88656293 + H 6 5 4 2.072823922589 109.19737400 309.92699289 + H 6 5 4 2.069219837286 110.09849604 66.01251664 + H 7 6 5 2.072013916296 108.98459542 57.94639574 + H 7 6 5 2.071819768120 109.39759936 302.61326396 + H 8 7 6 2.071445330239 109.52710575 61.07880113 + H 8 7 6 2.071920493428 109.24288109 305.40548569 + H 9 8 7 2.071823684441 109.36835451 301.76443032 + H 9 8 7 2.071862108311 109.02344821 57.09005318 + H 10 9 8 2.071860087706 109.27161535 304.13260442 + H 10 9 8 2.071452566192 109.51368456 59.81603312 + H 11 10 9 2.071790542802 109.08910512 56.89482937 + H 11 10 9 2.071845632657 109.30160210 301.54721514 + H 12 11 10 2.071812411962 109.29452551 303.15860103 + H 12 11 10 2.071534157346 109.46704553 58.81867066 + H 13 12 11 2.071860377306 109.27250509 301.65553140 + H 13 12 11 2.071790556304 109.14626432 57.05338796 + H 14 13 12 2.071939898697 109.43847369 58.17090907 + H 14 13 12 2.072092063921 109.33706298 302.54740230 + H 15 14 13 2.069624688203 109.12356931 57.31906111 + H 15 14 13 2.069737029439 109.17602612 301.89550019 + H 16 15 14 2.065228566618 111.11203706 59.56448538 + H 16 15 14 2.062550538618 111.60658779 179.80572856 + H 16 15 14 2.065190234755 111.06722190 299.96002987 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26291 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52728 + la=0 lb=0: 9085 shell pairs + la=1 lb=0: 8144 shell pairs + la=1 lb=1: 1862 shell pairs + la=2 lb=0: 3087 shell pairs + la=2 lb=1: 1392 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1468 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1018.117925245531 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.540e-05 +Time for diagonalization ... 0.076 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.041 sec +Total time needed ... 0.118 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203800 +Total number of batches ... 3205 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4076 +Time for grid setup = 0.984 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26123 +Total number of batches ... 442 +Average number of points per batch ... 59 +Average number of grid points per atom ... 522 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53540 +Total number of batches ... 862 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116032 +Total number of batches ... 1840 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.927 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -630.26374298 -630.2637429784 0.002275 0.002275 0.003387 0.000066 + *** Restarting incremental Fock matrix formation *** + 1 -630.26659358 -0.0028506030 0.000836 0.001087 0.001700 0.000033 + 2 -630.26700845 -0.0004148667 0.000230 0.000611 0.001060 0.000018 + 3 -630.26704218 -0.0000337343 0.000038 0.000079 0.000258 0.000004 + 4 -630.26704238 -0.0000001969 0.000011 0.000037 0.000134 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Old exchange energy = -32.493540377 Eh +New exchange energy = -32.493550009 Eh +Exchange energy change after final integration = -0.000009633 Eh +Total energy after final integration = -630.267052042 Eh +Final COS-X integration done in = 14.158 sec +Total Energy : -630.26705204 Eh -17150.43840 eV + Last Energy change ... -3.0288e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9984e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 1 min 0 sec + +Maximum memory used throughout the entire SCF-calculation: 138.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016298402 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283350444344 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.3 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000103914 -0.000038514 0.000040033 + 2 C : -0.000044287 0.000037708 -0.000050758 + 3 C : 0.000047367 -0.000049829 0.000045694 + 4 C : -0.000030533 0.000106669 0.000020755 + 5 C : -0.000022944 0.000069813 -0.000080750 + 6 C : 0.000022355 -0.000018143 -0.000012203 + 7 C : -0.000007857 0.000030542 0.000000892 + 8 C : 0.000000728 -0.000009206 -0.000008987 + 9 C : -0.000002745 0.000044517 0.000044012 + 10 C : 0.000002231 0.000007853 -0.000026774 + 11 C : -0.000009853 0.000036755 0.000068353 + 12 C : 0.000005604 0.000009928 -0.000039908 + 13 C : -0.000013340 0.000039527 0.000058302 + 14 C : 0.000010011 0.000014836 -0.000053592 + 15 C : -0.000021633 0.000046908 0.000015477 + 16 C : 0.000041239 -0.000009322 -0.000037252 + 17 H : -0.000032369 -0.000034875 0.000014006 + 18 H : -0.000053938 -0.000006815 -0.000013291 + 19 H : 0.000002198 0.000030480 -0.000062104 + 20 H : 0.000021149 0.000009723 -0.000004279 + 21 H : 0.000007552 -0.000082510 -0.000006036 + 22 H : -0.000023016 0.000006890 -0.000018277 + 23 H : -0.000017148 -0.000005007 -0.000014493 + 24 H : -0.000001305 -0.000054770 -0.000010093 + 25 H : -0.000007482 -0.000024111 0.000002731 + 26 H : 0.000013725 -0.000051198 -0.000003198 + 27 H : -0.000003764 -0.000003060 0.000029637 + 28 H : -0.000013052 -0.000029879 -0.000006218 + 29 H : 0.000005324 0.000009352 -0.000002578 + 30 H : -0.000019755 -0.000001134 -0.000017392 + 31 H : 0.000015536 -0.000023528 -0.000005306 + 32 H : 0.000001138 0.000001835 -0.000003696 + 33 H : 0.000004254 -0.000008383 -0.000003153 + 34 H : 0.000011401 -0.000006279 -0.000008678 + 35 H : -0.000023483 -0.000001962 -0.000023597 + 36 H : 0.000008927 0.000010235 -0.000001551 + 37 H : -0.000006145 -0.000005721 -0.000007586 + 38 H : -0.000011259 0.000001634 -0.000020231 + 39 H : 0.000006824 0.000009676 -0.000009799 + 40 H : 0.000007925 0.000018657 0.000002364 + 41 H : -0.000009771 -0.000001341 -0.000002121 + 42 H : -0.000006151 0.000020212 -0.000006883 + 43 H : 0.000009963 0.000007477 -0.000011209 + 44 H : -0.000007160 0.000014479 0.000011136 + 45 H : 0.000002356 0.000018970 0.000008721 + 46 H : 0.000023910 0.000014765 -0.000002678 + 47 H : -0.000011671 0.000021449 0.000001519 + 48 H : -0.000003045 0.000037623 0.000023774 + 49 H : -0.000010400 0.000039961 0.000005803 + 50 H : -0.000007680 0.000008775 0.000013617 + +Difference to translation invariance: + : -0.0000461539 0.0002616612 -0.0001678486 + +Difference to rotation invariance: + : 0.0002377118 0.0019732417 -0.0063549776 + +Norm of the cartesian gradient ... 0.0003464847 +RMS gradient ... 0.0000282904 +MAX gradient ... 0.0001066691 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.148 sec + +One electron gradient .... 0.233 sec ( 1.2%) +RI-J Coulomb gradient .... 0.921 sec ( 4.6%) +COSX gradient .... 16.304 sec ( 80.9%) +XC gradient .... 1.771 sec ( 8.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283350444 Eh +Current gradient norm .... 0.000346485 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 .... 0.999689837 +Lowest eigenvalues of augmented Hessian: + -0.000005983 0.006211417 0.010526787 0.011391994 0.011504854 +Length of the computed step .... 0.024912144 +The final length of the internal step .... 0.024912144 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0014887854 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0184258505 RMS(Int)= 0.0014886056 + Iter 1: RMS(Cart)= 0.0000985799 RMS(Int)= 0.0000322125 + Iter 2: RMS(Cart)= 0.0000009006 RMS(Int)= 0.0000001639 + Iter 3: RMS(Cart)= 0.0000000100 RMS(Int)= 0.0000000049 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001269645 0.0000050000 NO + RMS gradient 0.0000320815 0.0001000000 YES + MAX gradient 0.0001734266 0.0003000000 YES + RMS step 0.0014887854 0.0020000000 YES + MAX step 0.0051361471 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.07 + Max(Dihed) 0.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5226 -0.000004 0.0000 1.5227 + 2. B(C 2,C 1) 1.5242 -0.000024 0.0001 1.5243 + 3. B(C 3,C 2) 1.5243 -0.000033 0.0000 1.5244 + 4. B(C 4,C 3) 1.5263 -0.000014 -0.0000 1.5263 + 5. B(C 5,C 4) 1.5255 -0.000046 0.0001 1.5256 + 6. B(C 6,C 5) 1.5237 -0.000013 0.0000 1.5237 + 7. B(C 7,C 6) 1.5234 -0.000011 0.0000 1.5234 + 8. B(C 8,C 7) 1.5237 -0.000019 0.0000 1.5238 + 9. B(C 9,C 8) 1.5232 -0.000008 -0.0000 1.5232 + 10. B(C 10,C 9) 1.5237 -0.000019 0.0000 1.5238 + 11. B(C 11,C 10) 1.5231 -0.000014 -0.0000 1.5231 + 12. B(C 12,C 11) 1.5237 -0.000021 0.0000 1.5237 + 13. B(C 13,C 12) 1.5230 -0.000020 0.0000 1.5230 + 14. B(C 14,C 13) 1.5242 -0.000014 0.0000 1.5242 + 15. B(C 15,C 14) 1.5225 -0.000023 0.0000 1.5226 + 16. B(H 16,C 0) 1.0928 0.000008 -0.0000 1.0928 + 17. B(H 17,C 0) 1.0929 0.000005 0.0000 1.0929 + 18. B(H 18,C 0) 1.0914 -0.000012 0.0000 1.0915 + 19. B(H 19,C 1) 1.0952 -0.000002 0.0000 1.0952 + 20. B(H 20,C 1) 1.0953 0.000000 0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 0.000011 -0.0000 1.0970 + 22. B(H 22,C 2) 1.0952 0.000010 0.0000 1.0952 + 23. B(H 23,C 3) 1.0965 -0.000004 0.0000 1.0965 + 24. B(H 24,C 3) 1.0953 0.000007 0.0000 1.0953 + 25. B(H 25,C 4) 1.0964 0.000001 -0.0000 1.0964 + 26. B(H 26,C 4) 1.0953 0.000013 -0.0000 1.0952 + 27. B(H 27,C 5) 1.0969 -0.000005 0.0000 1.0969 + 28. B(H 28,C 5) 1.0950 0.000009 0.0000 1.0950 + 29. B(H 29,C 6) 1.0965 -0.000000 0.0000 1.0965 + 30. B(H 30,C 6) 1.0964 0.000004 0.0000 1.0964 + 31. B(H 31,C 7) 1.0962 -0.000001 -0.0000 1.0961 + 32. B(H 32,C 7) 1.0964 -0.000002 -0.0000 1.0964 + 33. B(H 33,C 8) 1.0964 0.000007 0.0000 1.0964 + 34. B(H 34,C 8) 1.0964 0.000000 0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 0.000001 -0.0000 1.0964 + 36. B(H 36,C 9) 1.0962 -0.000010 -0.0000 1.0962 + 37. B(H 37,C 10) 1.0963 0.000000 0.0000 1.0963 + 38. B(H 38,C 10) 1.0964 0.000007 0.0000 1.0964 + 39. B(H 39,C 11) 1.0964 0.000004 -0.0000 1.0963 + 40. B(H 40,C 11) 1.0962 -0.000012 0.0000 1.0962 + 41. B(H 41,C 12) 1.0964 0.000006 -0.0000 1.0964 + 42. B(H 42,C 12) 1.0963 0.000001 0.0000 1.0963 + 43. B(H 43,C 13) 1.0964 -0.000008 0.0000 1.0964 + 44. B(H 44,C 13) 1.0965 0.000007 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 0.000002 -0.0000 1.0952 + 46. B(H 46,C 14) 1.0953 0.000000 0.0000 1.0953 + 47. B(H 47,C 15) 1.0929 0.000003 -0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 0.000001 -0.0000 1.0915 + 49. B(H 49,C 15) 1.0929 0.000007 -0.0000 1.0928 + 50. A(C 1,C 0,H 18) 111.70 0.000124 -0.03 111.67 + 51. A(C 1,C 0,H 16) 111.05 -0.000087 0.02 111.07 + 52. A(H 16,C 0,H 17) 107.44 0.000020 0.01 107.45 + 53. A(C 1,C 0,H 17) 111.02 -0.000036 0.01 111.02 + 54. A(H 17,C 0,H 18) 107.70 -0.000020 -0.01 107.69 + 55. A(H 16,C 0,H 18) 107.74 -0.000002 -0.00 107.74 + 56. A(C 2,C 1,H 19) 109.23 0.000048 -0.01 109.22 + 57. A(C 0,C 1,C 2) 112.97 -0.000154 0.04 113.01 + 58. A(C 0,C 1,H 19) 109.64 0.000043 -0.01 109.64 + 59. A(C 0,C 1,H 20) 109.67 0.000064 -0.01 109.66 + 60. A(H 19,C 1,H 20) 105.94 -0.000040 0.00 105.95 + 61. A(C 2,C 1,H 20) 109.13 0.000047 -0.01 109.12 + 62. A(C 1,C 2,C 3) 112.92 0.000173 -0.05 112.87 + 63. A(C 3,C 2,H 21) 109.35 -0.000017 -0.01 109.35 + 64. A(C 1,C 2,H 22) 108.99 -0.000008 0.01 108.99 + 65. A(H 21,C 2,H 22) 106.04 0.000017 0.01 106.05 + 66. A(C 1,C 2,H 21) 109.31 -0.000079 0.01 109.32 + 67. A(C 3,C 2,H 22) 109.99 -0.000096 0.03 110.02 + 68. A(C 2,C 3,H 24) 108.73 0.000093 -0.03 108.70 + 69. A(C 2,C 3,C 4) 114.73 -0.000168 0.04 114.77 + 70. A(H 23,C 3,H 24) 105.96 -0.000038 0.01 105.97 + 71. A(C 4,C 3,H 24) 108.84 0.000007 -0.00 108.84 + 72. A(C 4,C 3,H 23) 109.11 0.000072 -0.02 109.09 + 73. A(C 2,C 3,H 23) 109.11 0.000042 -0.00 109.11 + 74. A(C 5,C 4,H 25) 109.29 0.000016 0.01 109.29 + 75. A(C 3,C 4,H 26) 108.66 0.000018 -0.02 108.65 + 76. A(H 25,C 4,H 26) 105.95 -0.000009 -0.00 105.95 + 77. A(C 5,C 4,H 26) 108.61 0.000033 -0.03 108.58 + 78. A(C 3,C 4,C 5) 114.59 -0.000044 0.03 114.62 + 79. A(C 3,C 4,H 25) 109.38 -0.000011 0.01 109.39 + 80. A(H 27,C 5,H 28) 106.08 0.000019 0.00 106.08 + 81. A(C 4,C 5,H 28) 110.10 -0.000048 0.03 110.13 + 82. A(C 4,C 5,C 6) 112.85 0.000087 -0.05 112.79 + 83. A(C 6,C 5,H 28) 109.21 -0.000039 0.03 109.24 + 84. A(C 6,C 5,H 27) 109.18 -0.000019 -0.00 109.18 + 85. A(C 4,C 5,H 27) 109.20 -0.000004 -0.00 109.19 + 86. A(H 29,C 6,H 30) 105.88 -0.000025 -0.01 105.87 + 87. A(C 5,C 6,H 30) 109.40 0.000008 -0.00 109.39 + 88. A(C 5,C 6,C 7) 113.81 -0.000108 0.07 113.88 + 89. A(C 7,C 6,H 29) 109.07 0.000041 -0.03 109.04 + 90. A(C 5,C 6,H 29) 108.98 0.000056 -0.03 108.95 + 91. A(C 7,C 6,H 30) 109.39 0.000034 -0.00 109.39 + 92. A(C 6,C 7,C 8) 113.12 0.000094 -0.06 113.06 + 93. A(C 8,C 7,H 32) 109.19 -0.000016 0.01 109.20 + 94. A(C 6,C 7,H 32) 109.24 -0.000017 0.00 109.25 + 95. A(C 8,C 7,H 31) 109.53 -0.000038 0.02 109.55 + 96. A(C 6,C 7,H 31) 109.53 -0.000045 0.03 109.56 + 97. A(H 31,C 7,H 32) 105.98 0.000017 0.01 105.99 + 98. A(H 33,C 8,H 34) 105.87 -0.000017 -0.00 105.86 + 99. A(C 7,C 8,H 34) 109.02 0.000037 -0.02 109.00 + 100. A(C 9,C 8,H 33) 109.35 0.000013 -0.01 109.35 + 101. A(C 7,C 8,H 33) 109.37 0.000000 -0.01 109.36 + 102. A(C 7,C 8,C 9) 113.84 -0.000053 0.05 113.89 + 103. A(C 9,C 8,H 34) 109.08 0.000021 -0.02 109.07 + 104. A(C 8,C 9,H 36) 109.51 -0.000015 0.02 109.53 + 105. A(C 10,C 9,H 35) 109.25 0.000001 0.01 109.26 + 106. A(C 8,C 9,H 35) 109.27 -0.000009 0.01 109.28 + 107. A(C 8,C 9,C 10) 113.12 0.000034 -0.04 113.08 + 108. A(H 35,C 9,H 36) 105.98 0.000008 0.00 105.99 + 109. A(C 10,C 9,H 36) 109.46 -0.000021 0.01 109.46 + 110. A(C 9,C 10,C 11) 113.80 -0.000000 0.03 113.83 + 111. A(H 37,C 10,H 38) 105.89 -0.000005 -0.00 105.88 + 112. A(C 11,C 10,H 38) 109.31 0.000001 -0.01 109.30 + 113. A(C 9,C 10,H 38) 109.30 -0.000013 -0.01 109.29 + 114. A(C 11,C 10,H 37) 109.15 0.000004 -0.01 109.15 + 115. A(C 9,C 10,H 37) 109.09 0.000013 -0.01 109.08 + 116. A(C 10,C 11,C 12) 113.18 -0.000006 -0.02 113.16 + 117. A(C 12,C 11,H 40) 109.39 -0.000012 0.00 109.39 + 118. A(C 10,C 11,H 40) 109.47 0.000014 0.00 109.47 + 119. A(C 12,C 11,H 39) 109.29 0.000013 0.01 109.29 + 120. A(C 10,C 11,H 39) 109.29 -0.000009 0.01 109.31 + 121. A(H 39,C 11,H 40) 105.98 0.000000 0.00 105.98 + 122. A(C 11,C 12,C 13) 113.71 0.000023 0.01 113.72 + 123. A(H 41,C 12,H 42) 105.92 0.000001 0.00 105.92 + 124. A(C 13,C 12,H 42) 109.22 -0.000000 0.00 109.22 + 125. A(C 11,C 12,H 42) 109.15 -0.000008 -0.00 109.14 + 126. A(C 13,C 12,H 41) 109.29 -0.000006 -0.01 109.28 + 127. A(C 11,C 12,H 41) 109.27 -0.000011 -0.01 109.27 + 128. A(C 12,C 13,C 14) 113.35 -0.000014 -0.01 113.34 + 129. A(H 43,C 13,H 44) 105.94 -0.000004 0.00 105.94 + 130. A(C 14,C 13,H 44) 109.24 0.000011 0.00 109.24 + 131. A(C 12,C 13,H 44) 109.34 -0.000011 0.01 109.35 + 132. A(C 14,C 13,H 43) 109.27 -0.000007 -0.00 109.27 + 133. A(C 12,C 13,H 43) 109.44 0.000025 -0.00 109.43 + 134. A(C 13,C 14,C 15) 113.13 0.000001 0.00 113.13 + 135. A(H 45,C 14,H 46) 105.99 -0.000001 0.00 105.99 + 136. A(C 15,C 14,H 46) 109.60 0.000002 -0.00 109.60 + 137. A(C 13,C 14,H 46) 109.18 0.000000 -0.00 109.18 + 138. A(C 15,C 14,H 45) 109.57 0.000009 0.00 109.57 + 139. A(C 13,C 14,H 45) 109.12 -0.000011 -0.00 109.12 + 140. A(H 48,C 15,H 49) 107.67 -0.000013 -0.00 107.66 + 141. A(H 47,C 15,H 49) 107.49 -0.000009 0.00 107.49 + 142. A(C 14,C 15,H 49) 111.07 -0.000010 0.00 111.07 + 143. A(H 47,C 15,H 48) 107.71 -0.000015 0.00 107.71 + 144. A(C 14,C 15,H 48) 111.61 0.000022 -0.00 111.60 + 145. A(C 14,C 15,H 47) 111.11 0.000022 -0.00 111.11 + 146. D(H 20,C 1,C 0,H 16) -61.63 -0.000007 -0.05 -61.68 + 147. D(H 19,C 1,C 0,H 18) -57.26 0.000002 -0.05 -57.31 + 148. D(C 2,C 1,C 0,H 16) 60.35 -0.000007 -0.05 60.30 + 149. D(H 20,C 1,C 0,H 18) 58.68 0.000015 -0.06 58.62 + 150. D(H 19,C 1,C 0,H 16) -177.56 -0.000019 -0.04 -177.60 + 151. D(H 19,C 1,C 0,H 17) 62.97 0.000037 -0.07 62.90 + 152. D(H 20,C 1,C 0,H 17) 178.91 0.000049 -0.08 178.83 + 153. D(C 2,C 1,C 0,H 18) -179.35 0.000015 -0.05 -179.40 + 154. D(C 2,C 1,C 0,H 17) -59.12 0.000049 -0.08 -59.19 + 155. D(H 21,C 2,C 1,H 20) -178.81 0.000007 -0.14 -178.95 + 156. D(H 21,C 2,C 1,C 0) 58.91 -0.000004 -0.14 58.76 + 157. D(C 3,C 2,C 1,H 20) -56.84 0.000045 -0.17 -57.01 + 158. D(C 3,C 2,C 1,C 0) -179.12 0.000035 -0.17 -179.30 + 159. D(H 22,C 2,C 1,C 0) -56.57 0.000024 -0.17 -56.74 + 160. D(H 21,C 2,C 1,H 19) -63.41 0.000011 -0.15 -63.56 + 161. D(H 22,C 2,C 1,H 20) 65.71 0.000035 -0.16 65.54 + 162. D(C 3,C 2,C 1,H 19) 58.56 0.000050 -0.18 58.38 + 163. D(H 22,C 2,C 1,H 19) -178.89 0.000039 -0.17 -179.06 + 164. D(H 24,C 3,C 2,H 21) 67.95 0.000023 -0.16 67.79 + 165. D(C 4,C 3,C 2,H 22) 61.90 0.000015 -0.14 61.77 + 166. D(H 23,C 3,C 2,H 21) -176.91 0.000051 -0.17 -177.08 + 167. D(H 23,C 3,C 2,C 1) 61.14 0.000047 -0.15 60.99 + 168. D(H 24,C 3,C 2,C 1) -54.00 0.000019 -0.14 -54.14 + 169. D(H 24,C 3,C 2,H 22) -175.98 -0.000021 -0.13 -176.12 + 170. D(H 23,C 3,C 2,H 22) -60.85 0.000007 -0.14 -60.99 + 171. D(C 4,C 3,C 2,C 1) -176.11 0.000055 -0.14 -176.25 + 172. D(C 4,C 3,C 2,H 21) -54.16 0.000059 -0.17 -54.33 + 173. D(C 5,C 4,C 3,H 24) 174.50 0.000042 -0.21 174.29 + 174. D(H 25,C 4,C 3,C 2) 59.65 0.000033 -0.18 59.47 + 175. D(C 5,C 4,C 3,C 2) -63.45 0.000053 -0.22 -63.67 + 176. D(C 5,C 4,C 3,H 23) 59.30 0.000044 -0.21 59.10 + 177. D(H 26,C 4,C 3,H 24) 52.83 0.000015 -0.18 52.65 + 178. D(H 26,C 4,C 3,H 23) -62.36 0.000018 -0.18 -62.54 + 179. D(H 26,C 4,C 3,C 2) 174.89 0.000027 -0.19 174.70 + 180. D(H 25,C 4,C 3,H 24) -62.41 0.000022 -0.17 -62.58 + 181. D(H 25,C 4,C 3,H 23) -177.60 0.000024 -0.17 -177.77 + 182. D(H 28,C 5,C 4,H 26) -172.29 -0.000012 0.25 -172.04 + 183. D(H 28,C 5,C 4,H 25) -57.14 0.000003 0.24 -56.90 + 184. D(H 28,C 5,C 4,C 3) 66.01 -0.000031 0.27 66.29 + 185. D(H 27,C 5,C 4,H 26) 71.62 -0.000006 0.23 71.86 + 186. D(H 27,C 5,C 4,H 25) -173.22 0.000010 0.22 -173.00 + 187. D(H 27,C 5,C 4,C 3) -50.07 -0.000024 0.26 -49.82 + 188. D(C 6,C 5,C 4,H 26) -49.99 -0.000037 0.27 -49.72 + 189. D(C 6,C 5,C 4,H 25) 65.17 -0.000021 0.26 65.43 + 190. D(C 6,C 5,C 4,C 3) -171.68 -0.000055 0.29 -171.39 + 191. D(H 30,C 6,C 5,H 28) 65.41 0.000002 -0.14 65.27 + 192. D(H 30,C 6,C 5,H 27) -179.01 -0.000007 -0.12 -179.13 + 193. D(H 30,C 6,C 5,C 4) -57.39 0.000032 -0.16 -57.55 + 194. D(H 29,C 6,C 5,H 28) -179.25 0.000008 -0.17 -179.42 + 195. D(H 29,C 6,C 5,H 27) -63.68 -0.000002 -0.15 -63.82 + 196. D(H 29,C 6,C 5,C 4) 57.95 0.000038 -0.19 57.76 + 197. D(C 7,C 6,C 5,H 28) -57.28 0.000028 -0.18 -57.46 + 198. D(C 7,C 6,C 5,H 27) 58.30 0.000019 -0.16 58.13 + 199. D(C 7,C 6,C 5,C 4) 179.92 0.000058 -0.20 179.72 + 200. D(H 32,C 7,C 6,H 29) 67.33 0.000012 0.10 67.43 + 201. D(H 32,C 7,C 6,C 5) -54.59 -0.000017 0.11 -54.48 + 202. D(H 31,C 7,C 6,H 30) -61.62 0.000009 0.10 -61.52 + 203. D(H 31,C 7,C 6,H 29) -177.00 -0.000002 0.13 -176.87 + 204. D(C 8,C 7,C 6,H 30) 60.86 -0.000008 0.10 60.97 + 205. D(H 31,C 7,C 6,C 5) 61.08 -0.000031 0.14 61.22 + 206. D(C 8,C 7,C 6,H 29) -54.51 -0.000019 0.13 -54.38 + 207. D(H 32,C 7,C 6,H 30) -177.29 0.000023 0.07 -177.22 + 208. D(C 8,C 7,C 6,C 5) -176.44 -0.000048 0.14 -176.29 + 209. D(H 34,C 8,C 7,H 32) -64.78 -0.000005 -0.11 -64.90 + 210. D(H 34,C 8,C 7,C 6) 57.09 0.000026 -0.15 56.94 + 211. D(H 33,C 8,C 7,H 32) 179.89 -0.000005 -0.09 179.80 + 212. D(H 33,C 8,C 7,H 31) 64.25 0.000004 -0.11 64.13 + 213. D(H 33,C 8,C 7,C 6) -58.24 0.000025 -0.12 -58.36 + 214. D(C 9,C 8,C 7,H 32) 57.25 0.000014 -0.11 57.14 + 215. D(H 34,C 8,C 7,H 31) 179.57 0.000005 -0.14 179.44 + 216. D(C 9,C 8,C 7,H 31) -58.39 0.000023 -0.14 -58.53 + 217. D(C 9,C 8,C 7,C 6) 179.13 0.000044 -0.15 178.98 + 218. D(H 36,C 9,C 8,H 34) -178.18 0.000012 0.02 -178.16 + 219. D(H 36,C 9,C 8,H 33) -62.83 0.000011 0.00 -62.83 + 220. D(H 36,C 9,C 8,C 7) 59.82 -0.000015 0.02 59.84 + 221. D(H 35,C 9,C 8,H 34) 66.13 0.000016 0.00 66.14 + 222. D(H 35,C 9,C 8,H 33) -178.51 0.000015 -0.02 -178.53 + 223. D(H 35,C 9,C 8,C 7) -55.87 -0.000012 0.00 -55.86 + 224. D(C 10,C 9,C 8,H 34) -55.80 -0.000003 0.01 -55.79 + 225. D(C 10,C 9,C 8,H 33) 59.55 -0.000003 -0.01 59.54 + 226. D(C 10,C 9,C 8,C 7) -177.81 -0.000030 0.01 -177.79 + 227. D(H 38,C 10,C 9,H 36) 63.96 0.000000 -0.06 63.90 + 228. D(H 38,C 10,C 9,H 35) 179.60 -0.000002 -0.05 179.55 + 229. D(H 38,C 10,C 9,C 8) -58.45 0.000011 -0.06 -58.51 + 230. D(H 37,C 10,C 9,H 36) 179.31 -0.000006 -0.07 179.23 + 231. D(H 37,C 10,C 9,H 35) -65.06 -0.000008 -0.06 -65.11 + 232. D(H 37,C 10,C 9,C 8) 56.89 0.000005 -0.07 56.83 + 233. D(C 11,C 10,C 9,H 36) -58.55 0.000009 -0.06 -58.61 + 234. D(C 11,C 10,C 9,H 35) 57.09 0.000007 -0.05 57.04 + 235. D(C 11,C 10,C 9,C 8) 179.04 0.000019 -0.06 178.98 + 236. D(H 40,C 11,C 10,H 38) -63.68 0.000007 -0.02 -63.70 + 237. D(H 40,C 11,C 10,H 37) -179.07 0.000011 -0.01 -179.08 + 238. D(H 40,C 11,C 10,C 9) 58.82 -0.000009 -0.01 58.81 + 239. D(H 39,C 11,C 10,H 38) -179.34 0.000004 -0.03 -179.37 + 240. D(H 39,C 11,C 10,H 37) 65.27 0.000008 -0.02 65.25 + 241. D(H 39,C 11,C 10,C 9) -56.84 -0.000012 -0.02 -56.86 + 242. D(C 12,C 11,C 10,H 38) 58.61 -0.000003 -0.03 58.59 + 243. D(C 12,C 11,C 10,H 37) -56.77 0.000001 -0.02 -56.79 + 244. D(C 12,C 11,C 10,C 9) -178.88 -0.000019 -0.02 -178.91 + 245. D(H 42,C 12,C 11,H 40) 179.40 -0.000011 0.00 179.40 + 246. D(H 42,C 12,C 11,C 10) 57.05 -0.000016 0.01 57.07 + 247. D(H 41,C 12,C 11,H 40) 64.00 -0.000002 0.01 64.01 + 248. D(H 41,C 12,C 11,H 39) 179.61 -0.000001 0.01 179.62 + 249. D(H 41,C 12,C 11,C 10) -58.34 -0.000007 0.02 -58.33 + 250. D(C 13,C 12,C 11,H 40) -58.40 -0.000002 0.01 -58.38 + 251. D(H 42,C 12,C 11,H 39) -64.99 -0.000010 0.01 -64.98 + 252. D(C 13,C 12,C 11,H 39) 57.21 -0.000001 0.02 57.23 + 253. D(C 13,C 12,C 11,C 10) 179.26 -0.000006 0.02 179.28 + 254. D(H 44,C 13,C 12,H 42) 64.72 -0.000004 0.03 64.74 + 255. D(H 44,C 13,C 12,H 41) -179.84 -0.000006 0.02 -179.81 + 256. D(H 44,C 13,C 12,C 11) -57.45 -0.000009 0.02 -57.43 + 257. D(H 43,C 13,C 12,H 42) -179.66 -0.000001 0.03 -179.63 + 258. D(H 43,C 13,C 12,H 41) -64.21 -0.000003 0.03 -64.19 + 259. D(H 43,C 13,C 12,C 11) 58.17 -0.000005 0.02 58.19 + 260. D(C 14,C 13,C 12,H 42) -57.42 -0.000001 0.02 -57.40 + 261. D(C 14,C 13,C 12,H 41) 58.03 -0.000003 0.02 58.05 + 262. D(C 14,C 13,C 12,C 11) -179.59 -0.000006 0.02 -179.57 + 263. D(H 46,C 14,C 13,H 44) 179.71 -0.000003 0.04 179.75 + 264. D(H 46,C 14,C 13,H 43) 64.23 -0.000000 0.04 64.27 + 265. D(H 46,C 14,C 13,C 12) -58.10 -0.000018 0.05 -58.05 + 266. D(H 45,C 14,C 13,H 44) -64.87 -0.000010 0.05 -64.82 + 267. D(H 45,C 14,C 13,H 43) 179.66 -0.000008 0.04 179.70 + 268. D(H 45,C 14,C 13,C 12) 57.32 -0.000025 0.05 57.37 + 269. D(C 15,C 14,C 13,H 44) 57.38 -0.000006 0.05 57.43 + 270. D(C 15,C 14,C 13,H 43) -58.09 -0.000004 0.05 -58.05 + 271. D(C 15,C 14,C 13,C 12) 179.57 -0.000021 0.06 179.63 + 272. D(H 47,C 15,C 14,C 13) 59.56 -0.000010 0.06 59.63 + 273. D(H 49,C 15,C 14,H 45) 61.96 -0.000014 0.06 62.02 + 274. D(H 49,C 15,C 14,C 13) -60.04 -0.000007 0.06 -59.98 + 275. D(H 48,C 15,C 14,H 46) 57.72 -0.000001 0.06 57.78 + 276. D(H 48,C 15,C 14,H 45) -58.19 -0.000006 0.06 -58.13 + 277. D(H 48,C 15,C 14,C 13) 179.81 0.000001 0.06 179.87 + 278. D(H 47,C 15,C 14,H 46) -62.52 -0.000012 0.06 -62.46 + 279. D(H 49,C 15,C 14,H 46) 177.87 -0.000009 0.06 177.93 + 280. D(H 47,C 15,C 14,H 45) -178.44 -0.000017 0.06 -178.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.348870 2.024550 -0.137402 + C 7.812744 0.696440 0.379512 + C 6.425071 0.364763 -0.157046 + C 5.884150 -0.957106 0.375650 + C 4.535368 -1.375807 -0.203140 + C 3.381910 -0.433518 0.127264 + C 2.026228 -0.991702 -0.287805 + C 0.855289 -0.072983 0.037028 + C -0.497195 -0.686718 -0.303531 + C -1.683237 0.206537 0.036553 + C -3.027409 -0.446195 -0.261814 + C -4.226301 0.422916 0.094930 + C -5.562079 -0.254712 -0.184928 + C -6.769993 0.596653 0.183373 + C -8.101237 -0.093255 -0.090370 + C -9.305172 0.758575 0.288003 + H 7.696532 2.851567 0.153641 + H 8.410890 2.024361 -1.228570 + H 9.346674 2.235264 0.251527 + H 8.504878 -0.109071 0.111874 + H 7.779538 0.713324 1.474149 + H 6.458744 0.328488 -1.252908 + H 5.739978 1.180298 0.098091 + H 5.803026 -0.897809 1.467559 + H 6.617023 -1.744800 0.170298 + H 4.621430 -1.475345 -1.291600 + H 4.288261 -2.374749 0.171842 + H 3.375253 -0.236123 1.206230 + H 3.536708 0.536015 -0.357537 + H 1.871623 -1.957266 0.208209 + H 2.034101 -1.204901 -1.363210 + H 0.973187 0.875486 -0.499667 + H 0.878596 0.178788 1.103887 + H -0.524667 -0.936239 -1.370771 + H -0.601544 -1.639019 0.229659 + H -1.640199 0.476814 1.098219 + H -1.603502 1.148546 -0.518278 + H -3.094861 -1.393936 0.285192 + H -3.074177 -0.709427 -1.325092 + H -4.173604 0.695491 1.155544 + H -4.172791 1.365652 -0.461916 + H -5.617120 -0.521028 -1.247047 + H -5.606954 -1.201951 0.365253 + H -6.732119 1.542406 -0.370052 + H -6.714286 0.866377 1.244715 + H -8.134377 -1.040014 0.459179 + H -8.157604 -0.358204 -1.151604 + H -9.312360 1.699115 -0.268501 + H -10.244046 0.242388 0.079830 + H -9.292014 1.006653 1.352242 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.777078 3.825845 -0.259652 + 1 C 6.0000 0 12.011 14.763947 1.316080 0.717174 + 2 C 6.0000 0 12.011 12.141624 0.689303 -0.296773 + 3 C 6.0000 0 12.011 11.119432 -1.808669 0.709876 + 4 C 6.0000 0 12.011 8.570603 -2.599898 -0.383879 + 5 C 6.0000 0 12.011 6.390884 -0.819231 0.240495 + 6 C 6.0000 0 12.011 3.829015 -1.874045 -0.543873 + 7 C 6.0000 0 12.011 1.616261 -0.137917 0.069973 + 8 C 6.0000 0 12.011 -0.939562 -1.297708 -0.573591 + 9 C 6.0000 0 12.011 -3.180856 0.390298 0.069074 + 10 C 6.0000 0 12.011 -5.720973 -0.843186 -0.494757 + 11 C 6.0000 0 12.011 -7.986551 0.799195 0.179392 + 12 C 6.0000 0 12.011 -10.510806 -0.481335 -0.349463 + 13 C 6.0000 0 12.011 -12.793433 1.127511 0.346524 + 14 C 6.0000 0 12.011 -15.309119 -0.176227 -0.170775 + 15 C 6.0000 0 12.011 -17.584227 1.433499 0.544246 + 16 H 1.0000 0 1.008 14.544338 5.388681 0.290339 + 17 H 1.0000 0 1.008 15.894279 3.825489 -2.321661 + 18 H 1.0000 0 1.008 17.662654 4.224038 0.475317 + 19 H 1.0000 0 1.008 16.071890 -0.206115 0.211412 + 20 H 1.0000 0 1.008 14.701196 1.347987 2.785738 + 21 H 1.0000 0 1.008 12.205257 0.620752 -2.367654 + 22 H 1.0000 0 1.008 10.846987 2.230439 0.185365 + 23 H 1.0000 0 1.008 10.966131 -1.696613 2.773285 + 24 H 1.0000 0 1.008 12.504361 -3.297193 0.321816 + 25 H 1.0000 0 1.008 8.733237 -2.787998 -2.440770 + 26 H 1.0000 0 1.008 8.103638 -4.487625 0.324734 + 27 H 1.0000 0 1.008 6.378303 -0.446208 2.279445 + 28 H 1.0000 0 1.008 6.683410 1.012922 -0.675648 + 29 H 1.0000 0 1.008 3.536856 -3.698697 0.393458 + 30 H 1.0000 0 1.008 3.843894 -2.276933 -2.576093 + 31 H 1.0000 0 1.008 1.839058 1.654428 -0.944233 + 32 H 1.0000 0 1.008 1.660305 0.337860 2.086044 + 33 H 1.0000 0 1.008 -0.991477 -1.769235 -2.590382 + 34 H 1.0000 0 1.008 -1.136754 -3.097298 0.433993 + 35 H 1.0000 0 1.008 -3.099526 0.901048 2.075333 + 36 H 1.0000 0 1.008 -3.030180 2.170438 -0.979404 + 37 H 1.0000 0 1.008 -5.848439 -2.634157 0.538935 + 38 H 1.0000 0 1.008 -5.809352 -1.340623 -2.504061 + 39 H 1.0000 0 1.008 -7.886969 1.314287 2.183662 + 40 H 1.0000 0 1.008 -7.885432 2.580708 -0.872895 + 41 H 1.0000 0 1.008 -10.614818 -0.984601 -2.356577 + 42 H 1.0000 0 1.008 -10.595607 -2.271357 0.690227 + 43 H 1.0000 0 1.008 -12.721861 2.914724 -0.699296 + 44 H 1.0000 0 1.008 -12.688161 1.637216 2.352170 + 45 H 1.0000 0 1.008 -15.371745 -1.965343 0.867722 + 46 H 1.0000 0 1.008 -15.415638 -0.676907 -2.176216 + 47 H 1.0000 0 1.008 -17.597810 3.210861 -0.507393 + 48 H 1.0000 0 1.008 -19.358441 0.458048 0.150856 + 49 H 1.0000 0 1.008 -17.559362 1.902298 2.555366 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522664984359 0.00000000 0.00000000 + C 2 1 0 1.524316671677 113.00591400 0.00000000 + C 3 2 1 1.524368457625 112.87471863 180.70250633 + C 4 3 2 1.526277049447 114.76830107 183.74772094 + C 5 4 3 1.525627542055 114.61813275 296.33119542 + C 6 5 4 1.523721089961 112.79415003 188.61120792 + C 7 6 5 1.523371390668 113.88291845 179.71688501 + C 8 7 6 1.523765839625 113.05930421 183.70571690 + C 9 8 7 1.523238631274 113.89200263 178.97970976 + C 10 9 8 1.523771497067 113.07525946 182.20728340 + C 11 10 9 1.523142375890 113.83194059 178.97820974 + C 12 11 10 1.523746689096 113.15676027 181.09282948 + C 13 12 11 1.522998310543 113.71995429 179.28306711 + C 14 13 12 1.524177842970 113.34453424 180.42790280 + C 15 14 13 1.522577278214 113.12632299 179.62541077 + H 1 2 3 1.092798414200 111.06931384 60.30367338 + H 1 2 3 1.092929414975 111.02420121 300.80638280 + H 1 2 3 1.091457030905 111.67281368 180.60079975 + H 2 1 3 1.095228947848 109.63535591 122.09183013 + H 2 1 3 1.095271003964 109.66451500 238.02007212 + H 3 2 1 1.096979883449 109.32285689 58.76498397 + H 3 2 1 1.095235874470 108.99143879 303.25976480 + H 4 3 2 1.096522870325 109.10750192 60.99218694 + H 4 3 2 1.095322784691 108.70334097 305.86465264 + H 5 4 3 1.096384433853 109.39105203 59.46555214 + H 5 4 3 1.095243571229 108.64805537 174.69562799 + H 6 5 4 1.096894094646 109.19401032 310.18322889 + H 6 5 4 1.094984372577 110.12737629 66.28686438 + H 7 6 5 1.096470051307 108.95445887 57.75777386 + H 7 6 5 1.096362243667 109.39294105 302.45100442 + H 8 7 6 1.096144615662 109.55769463 61.21967282 + H 8 7 6 1.096412000066 109.24646992 305.52049275 + H 9 8 7 1.096365174210 109.35798700 301.64117386 + H 9 8 7 1.096384644861 109.00377469 56.94450670 + H 10 9 8 1.096374487650 109.28055000 304.13546818 + H 10 9 8 1.096164693152 109.53033467 59.83739647 + H 11 10 9 1.096347864187 109.07948180 56.82607551 + H 11 10 9 1.096375116957 109.29147060 301.49136834 + H 12 11 10 1.096346715322 109.30598403 303.13688979 + H 12 11 10 1.096217527169 109.47024451 58.80742383 + H 13 12 11 1.096380369668 109.26616564 301.67373449 + H 13 12 11 1.096345704882 109.14391845 57.06743108 + H 14 13 12 1.096431037064 109.43424294 58.19489965 + H 14 13 12 1.096495033540 109.34693450 302.56626434 + H 15 14 13 1.095196283147 109.12336434 57.37292982 + H 15 14 13 1.095258589620 109.17579830 301.94832997 + H 16 15 14 1.092868868883 111.10890408 59.62638820 + H 16 15 14 1.091452616033 111.60427338 179.86751170 + H 16 15 14 1.092849462356 111.06834779 300.02096585 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877419814151 0.00000000 0.00000000 + C 2 1 0 2.880541050840 113.00591400 0.00000000 + C 3 2 1 2.880638912099 112.87471863 180.70250633 + C 4 3 2 2.884245627944 114.76830107 183.74772094 + C 5 4 3 2.883018236851 114.61813275 296.33119542 + C 6 5 4 2.879415564507 112.79415003 188.61120792 + C 7 6 5 2.878754728613 113.88291845 179.71688501 + C 8 7 6 2.879500129115 113.05930421 183.70571690 + C 9 8 7 2.878503849716 113.89200263 178.97970976 + C 10 9 8 2.879510820132 113.07525946 182.20728340 + C 11 10 9 2.878321953402 113.83194059 178.97820974 + C 12 11 10 2.879463939861 113.15676027 181.09282948 + C 13 12 11 2.878049709352 113.71995429 179.28306711 + C 14 13 12 2.880278702604 113.34453424 180.42790280 + C 15 14 13 2.877254073555 113.12632299 179.62541077 + H 1 2 3 2.065089722422 111.06931384 60.30367338 + H 1 2 3 2.065337278009 111.02420121 300.80638280 + H 1 2 3 2.062554875353 111.67281368 180.60079975 + H 2 1 3 2.069682765376 109.63535591 122.09183013 + H 2 1 3 2.069762239917 109.66451500 238.02007212 + H 3 2 1 2.072991554139 109.32285689 58.76498397 + H 3 2 1 2.069695854793 108.99143879 303.25976480 + H 4 3 2 2.072127924495 109.10750192 60.99218694 + H 4 3 2 2.069860091310 108.70334097 305.86465264 + H 5 4 3 2.071866317476 109.39105203 59.46555214 + H 5 4 3 2.069710399560 108.64805537 174.69562799 + H 6 5 4 2.072829436796 109.19401032 310.18322889 + H 6 5 4 2.069220585094 110.12737629 66.28686438 + H 7 6 5 2.072028111017 108.95445887 57.75777386 + H 7 6 5 2.071824384102 109.39294105 302.45100442 + H 8 7 6 2.071413126774 109.55769463 61.21967282 + H 8 7 6 2.071918410069 109.24646992 305.52049275 + H 9 8 7 2.071829922026 109.35798700 301.64117386 + H 9 8 7 2.071866716223 109.00377469 56.94450670 + H 10 9 8 2.071847521876 109.28055000 304.13546818 + H 10 9 8 2.071451067732 109.53033467 59.83739647 + H 11 10 9 2.071797210823 109.07948180 56.82607551 + H 11 10 9 2.071848711095 109.29147060 301.49136834 + H 12 11 10 2.071795039784 109.30598403 303.13688979 + H 12 11 10 2.071550909554 109.47024451 58.80742383 + H 13 12 11 2.071858637280 109.26616564 301.67373449 + H 13 12 11 2.071793130327 109.14391845 57.06743108 + H 14 13 12 2.071954384782 109.43424294 58.19489965 + H 14 13 12 2.072075320596 109.34693450 302.56626434 + H 15 14 13 2.069621038036 109.12336434 57.37292982 + H 15 14 13 2.069738780206 109.17579830 301.94832997 + H 16 15 14 2.065222862477 111.10890408 59.62638820 + H 16 15 14 2.062546532454 111.60427338 179.86751170 + H 16 15 14 2.065186189456 111.06834779 300.02096585 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26283 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52717 + la=0 lb=0: 9085 shell pairs + la=1 lb=0: 8141 shell pairs + la=1 lb=1: 1862 shell pairs + la=2 lb=0: 3085 shell pairs + la=2 lb=1: 1390 shell pairs + la=2 lb=2: 278 shell pairs + la=3 lb=0: 1468 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1017.975395196009 Eh + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.1 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.547e-05 +Time for diagonalization ... 0.074 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.041 sec +Total time needed ... 0.117 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203799 +Total number of batches ... 3205 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4076 +Time for grid setup = 0.980 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26130 +Total number of batches ... 442 +Average number of points per batch ... 59 +Average number of grid points per atom ... 523 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53543 +Total number of batches ... 862 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116029 +Total number of batches ... 1840 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.928 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -630.26683441 -630.2668344077 0.000489 0.000489 0.001154 0.000019 + *** Restarting incremental Fock matrix formation *** + 1 -630.26700041 -0.0001660022 0.000201 0.000297 0.000548 0.000008 + 2 -630.26702494 -0.0000245334 0.000063 0.000169 0.000244 0.000004 + 3 -630.26702700 -0.0000020562 0.000011 0.000022 0.000062 0.000001 + 4 -630.26702700 -0.0000000053 0.000003 0.000009 0.000031 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Old exchange energy = -32.493490344 Eh +New exchange energy = -32.493500614 Eh +Exchange energy change after final integration = -0.000010270 Eh +Total energy after final integration = -630.267037273 Eh +Final COS-X integration done in = 14.283 sec +Total Energy : -630.26703727 Eh -17150.43800 eV + Last Energy change ... 2.1430e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 54 sec + +Maximum memory used throughout the entire SCF-calculation: 138.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016296418 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283333691054 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.2 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000101315 -0.000035531 0.000048033 + 2 C : -0.000038196 0.000032023 -0.000057746 + 3 C : 0.000032699 -0.000035956 0.000040851 + 4 C : -0.000019131 0.000091867 0.000025276 + 5 C : -0.000025312 0.000042605 -0.000076612 + 6 C : 0.000020959 -0.000017944 -0.000014655 + 7 C : -0.000017405 0.000028281 0.000009363 + 8 C : 0.000001609 -0.000012765 -0.000010552 + 9 C : -0.000004746 0.000038654 0.000044837 + 10 C : 0.000011665 0.000002755 -0.000021094 + 11 C : -0.000018454 0.000030639 0.000063794 + 12 C : 0.000017334 0.000003722 -0.000027381 + 13 C : -0.000023071 0.000029367 0.000053442 + 14 C : 0.000021081 0.000014126 -0.000037598 + 15 C : -0.000027147 0.000031574 0.000016171 + 16 C : 0.000031656 -0.000000113 -0.000036330 + 17 H : -0.000023241 -0.000028134 -0.000001204 + 18 H : -0.000048020 -0.000006844 -0.000015056 + 19 H : 0.000004469 0.000026778 -0.000072602 + 20 H : 0.000024014 0.000008538 0.000005382 + 21 H : 0.000007382 -0.000084099 -0.000003368 + 22 H : -0.000033511 0.000007578 -0.000017466 + 23 H : -0.000005036 -0.000001001 -0.000019290 + 24 H : -0.000010968 -0.000049329 -0.000011821 + 25 H : -0.000002413 -0.000018094 0.000013518 + 26 H : 0.000019564 -0.000041536 0.000001954 + 27 H : -0.000012631 0.000006649 0.000023755 + 28 H : -0.000005380 -0.000019179 -0.000001473 + 29 H : 0.000001498 0.000012364 -0.000005602 + 30 H : -0.000021138 -0.000002628 -0.000015770 + 31 H : 0.000018783 -0.000014867 -0.000006951 + 32 H : -0.000004025 0.000004357 -0.000005042 + 33 H : 0.000008374 0.000000115 -0.000004956 + 34 H : 0.000013247 -0.000000974 -0.000007745 + 35 H : -0.000023434 -0.000000242 -0.000022403 + 36 H : 0.000008315 0.000019531 -0.000003759 + 37 H : -0.000008814 -0.000002636 -0.000010164 + 38 H : -0.000008610 0.000002270 -0.000019492 + 39 H : 0.000007473 0.000013406 -0.000010732 + 40 H : 0.000002823 0.000026280 0.000000428 + 41 H : -0.000010075 0.000001856 -0.000005594 + 42 H : -0.000005391 0.000023130 -0.000008156 + 43 H : 0.000011811 0.000007641 -0.000011679 + 44 H : -0.000007647 0.000014906 0.000005516 + 45 H : -0.000002866 0.000025151 0.000006432 + 46 H : 0.000024796 0.000014981 -0.000002659 + 47 H : -0.000012654 0.000021303 -0.000000607 + 48 H : -0.000003945 0.000033852 0.000019858 + 49 H : -0.000008247 0.000035613 0.000008418 + 50 H : -0.000006562 0.000010806 0.000010932 + +Difference to translation invariance: + : -0.0000472050 0.0002908441 -0.0001676001 + +Difference to rotation invariance: + : -0.0000096551 0.0020903205 -0.0061133479 + +Norm of the cartesian gradient ... 0.0003210511 +RMS gradient ... 0.0000262137 +MAX gradient ... 0.0001013153 + +------- +TIMINGS +------- + +Total SCF gradient time ... 20.010 sec + +One electron gradient .... 0.233 sec ( 1.2%) +RI-J Coulomb gradient .... 0.929 sec ( 4.6%) +COSX gradient .... 16.158 sec ( 80.8%) +XC gradient .... 1.805 sec ( 9.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283333691 Eh +Current gradient norm .... 0.000321051 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 .... 0.998658803 +Lowest eigenvalues of augmented Hessian: + -0.000009096 0.002970428 0.008748531 0.011382332 0.011506365 +Length of the computed step .... 0.051843995 +The final length of the internal step .... 0.051843995 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0030982713 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0247722044 RMS(Int)= 0.0030986543 + Iter 1: RMS(Cart)= 0.0002511969 RMS(Int)= 0.0001182697 + Iter 2: RMS(Cart)= 0.0000049649 RMS(Int)= 0.0000013040 + Iter 3: RMS(Cart)= 0.0000001287 RMS(Int)= 0.0000000779 + Iter 4: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000011 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000167533 0.0000050000 NO + RMS gradient 0.0000248744 0.0001000000 YES + MAX gradient 0.0001229733 0.0003000000 YES + RMS step 0.0030982713 0.0020000000 NO + MAX step 0.0100230674 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.10 + Max(Dihed) 0.57 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) 1.5227 0.000006 0.0000 1.5227 + 2. B(C 2,C 1) 1.5243 -0.000004 0.0001 1.5245 + 3. B(C 3,C 2) 1.5244 -0.000023 0.0001 1.5245 + 4. B(C 4,C 3) 1.5263 0.000003 -0.0001 1.5262 + 5. B(C 5,C 4) 1.5256 -0.000029 0.0002 1.5258 + 6. B(C 6,C 5) 1.5237 -0.000000 0.0000 1.5237 + 7. B(C 7,C 6) 1.5234 -0.000007 0.0000 1.5234 + 8. B(C 8,C 7) 1.5238 -0.000010 0.0001 1.5238 + 9. B(C 9,C 8) 1.5232 -0.000007 0.0000 1.5233 + 10. B(C 10,C 9) 1.5238 -0.000002 0.0001 1.5238 + 11. B(C 11,C 10) 1.5231 -0.000013 0.0000 1.5232 + 12. B(C 12,C 11) 1.5237 -0.000002 0.0000 1.5238 + 13. B(C 13,C 12) 1.5230 -0.000017 0.0001 1.5231 + 14. B(C 14,C 13) 1.5242 0.000003 0.0000 1.5242 + 15. B(C 15,C 14) 1.5226 -0.000016 0.0001 1.5226 + 16. B(H 16,C 0) 1.0928 0.000003 -0.0000 1.0928 + 17. B(H 17,C 0) 1.0929 0.000004 -0.0000 1.0929 + 18. B(H 18,C 0) 1.0915 -0.000014 0.0001 1.0915 + 19. B(H 19,C 1) 1.0952 -0.000001 0.0000 1.0952 + 20. B(H 20,C 1) 1.0953 0.000004 -0.0000 1.0953 + 21. B(H 21,C 2) 1.0970 0.000009 -0.0000 1.0969 + 22. B(H 22,C 2) 1.0952 0.000004 -0.0000 1.0952 + 23. B(H 23,C 3) 1.0965 -0.000006 0.0000 1.0966 + 24. B(H 24,C 3) 1.0953 0.000006 -0.0000 1.0953 + 25. B(H 25,C 4) 1.0964 -0.000003 -0.0000 1.0964 + 26. B(H 26,C 4) 1.0952 0.000004 -0.0000 1.0952 + 27. B(H 27,C 5) 1.0969 0.000001 0.0000 1.0969 + 28. B(H 28,C 5) 1.0950 0.000012 -0.0000 1.0950 + 29. B(H 29,C 6) 1.0965 0.000002 0.0000 1.0965 + 30. B(H 30,C 6) 1.0964 0.000006 -0.0000 1.0963 + 31. B(H 31,C 7) 1.0961 0.000000 -0.0000 1.0961 + 32. B(H 32,C 7) 1.0964 -0.000002 0.0000 1.0964 + 33. B(H 33,C 8) 1.0964 0.000006 -0.0000 1.0964 + 34. B(H 34,C 8) 1.0964 -0.000001 0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 0.000002 -0.0000 1.0964 + 36. B(H 36,C 9) 1.0962 -0.000006 0.0000 1.0962 + 37. B(H 37,C 10) 1.0963 -0.000001 0.0000 1.0964 + 38. B(H 38,C 10) 1.0964 0.000008 -0.0000 1.0964 + 39. B(H 39,C 11) 1.0963 0.000004 -0.0000 1.0963 + 40. B(H 40,C 11) 1.0962 -0.000008 0.0000 1.0962 + 41. B(H 41,C 12) 1.0964 0.000006 -0.0000 1.0964 + 42. B(H 42,C 12) 1.0963 0.000001 -0.0000 1.0963 + 43. B(H 43,C 13) 1.0964 -0.000005 0.0000 1.0965 + 44. B(H 44,C 13) 1.0965 0.000007 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 0.000002 -0.0000 1.0952 + 46. B(H 46,C 14) 1.0953 0.000003 -0.0000 1.0953 + 47. B(H 47,C 15) 1.0929 0.000001 -0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 0.000000 -0.0000 1.0915 + 49. B(H 49,C 15) 1.0928 0.000005 -0.0000 1.0928 + 50. A(C 1,C 0,H 18) 111.67 0.000118 -0.08 111.59 + 51. A(C 1,C 0,H 16) 111.07 -0.000064 0.05 111.12 + 52. A(H 16,C 0,H 17) 107.45 0.000012 0.03 107.48 + 53. A(C 1,C 0,H 17) 111.02 -0.000038 0.03 111.05 + 54. A(H 17,C 0,H 18) 107.69 -0.000024 -0.01 107.68 + 55. A(H 16,C 0,H 18) 107.74 -0.000006 -0.01 107.73 + 56. A(C 2,C 1,H 19) 109.22 0.000042 -0.02 109.21 + 57. A(C 0,C 1,C 2) 113.01 -0.000123 0.08 113.09 + 58. A(C 0,C 1,H 19) 109.64 0.000026 -0.01 109.63 + 59. A(C 0,C 1,H 20) 109.66 0.000065 -0.05 109.62 + 60. A(H 19,C 1,H 20) 105.95 -0.000039 0.02 105.97 + 61. A(C 2,C 1,H 20) 109.12 0.000034 -0.03 109.09 + 62. A(C 1,C 2,C 3) 112.87 0.000115 -0.10 112.78 + 63. A(C 3,C 2,H 21) 109.35 -0.000013 -0.00 109.35 + 64. A(C 1,C 2,H 22) 108.99 0.000006 -0.01 108.98 + 65. A(H 21,C 2,H 22) 106.05 0.000005 0.04 106.09 + 66. A(C 1,C 2,H 21) 109.32 -0.000060 0.03 109.36 + 67. A(C 3,C 2,H 22) 110.02 -0.000061 0.05 110.07 + 68. A(C 2,C 3,H 24) 108.70 0.000057 -0.05 108.66 + 69. A(C 2,C 3,C 4) 114.77 -0.000101 0.08 114.85 + 70. A(H 23,C 3,H 24) 105.97 -0.000028 0.02 105.98 + 71. A(C 4,C 3,H 24) 108.84 -0.000009 0.02 108.86 + 72. A(C 4,C 3,H 23) 109.09 0.000049 -0.05 109.05 + 73. A(C 2,C 3,H 23) 109.11 0.000038 -0.03 109.08 + 74. A(C 5,C 4,H 25) 109.29 0.000003 0.01 109.30 + 75. A(C 3,C 4,H 26) 108.65 -0.000004 -0.02 108.62 + 76. A(H 25,C 4,H 26) 105.95 0.000007 0.00 105.95 + 77. A(C 5,C 4,H 26) 108.58 -0.000015 -0.04 108.54 + 78. A(C 3,C 4,C 5) 114.62 0.000047 0.02 114.64 + 79. A(C 3,C 4,H 25) 109.39 -0.000041 0.03 109.42 + 80. A(H 27,C 5,H 28) 106.08 0.000001 -0.00 106.08 + 81. A(C 4,C 5,H 28) 110.13 0.000000 0.04 110.17 + 82. A(C 4,C 5,C 6) 112.79 -0.000019 -0.05 112.74 + 83. A(C 6,C 5,H 28) 109.24 -0.000005 0.04 109.28 + 84. A(C 6,C 5,H 27) 109.18 0.000014 -0.01 109.16 + 85. A(C 4,C 5,H 27) 109.19 0.000011 -0.01 109.18 + 86. A(H 29,C 6,H 30) 105.87 -0.000004 0.00 105.87 + 87. A(C 5,C 6,H 30) 109.39 -0.000028 0.01 109.40 + 88. A(C 5,C 6,C 7) 113.88 0.000018 0.07 113.95 + 89. A(C 7,C 6,H 29) 109.04 -0.000009 -0.04 109.00 + 90. A(C 5,C 6,H 29) 108.95 0.000015 -0.05 108.91 + 91. A(C 7,C 6,H 30) 109.39 0.000007 -0.00 109.38 + 92. A(C 6,C 7,C 8) 113.06 -0.000022 -0.06 113.00 + 93. A(C 8,C 7,H 32) 109.20 0.000017 -0.00 109.20 + 94. A(C 6,C 7,H 32) 109.25 0.000006 0.00 109.25 + 95. A(C 8,C 7,H 31) 109.55 -0.000001 0.02 109.57 + 96. A(C 6,C 7,H 31) 109.56 0.000004 0.04 109.59 + 97. A(H 31,C 7,H 32) 105.99 -0.000002 0.00 105.99 + 98. A(H 33,C 8,H 34) 105.86 0.000002 0.01 105.87 + 99. A(C 7,C 8,H 34) 109.00 0.000000 -0.03 108.98 + 100. A(C 9,C 8,H 33) 109.35 -0.000011 -0.00 109.34 + 101. A(C 7,C 8,H 33) 109.36 -0.000031 0.00 109.36 + 102. A(C 7,C 8,C 9) 113.89 0.000057 0.04 113.93 + 103. A(C 9,C 8,H 34) 109.07 -0.000021 -0.02 109.05 + 104. A(C 8,C 9,H 36) 109.53 0.000022 0.01 109.54 + 105. A(C 10,C 9,H 35) 109.26 0.000025 0.00 109.26 + 106. A(C 8,C 9,H 35) 109.28 0.000014 0.01 109.29 + 107. A(C 8,C 9,C 10) 113.08 -0.000059 -0.03 113.05 + 108. A(H 35,C 9,H 36) 105.99 -0.000009 -0.00 105.99 + 109. A(C 10,C 9,H 36) 109.46 0.000009 0.00 109.47 + 110. A(C 9,C 10,C 11) 113.83 0.000080 0.01 113.84 + 111. A(H 37,C 10,H 38) 105.88 0.000008 0.01 105.89 + 112. A(C 11,C 10,H 38) 109.30 -0.000017 -0.01 109.30 + 113. A(C 9,C 10,H 38) 109.29 -0.000035 0.00 109.29 + 114. A(C 11,C 10,H 37) 109.15 -0.000025 0.00 109.15 + 115. A(C 9,C 10,H 37) 109.08 -0.000015 -0.01 109.07 + 116. A(C 10,C 11,C 12) 113.16 -0.000062 -0.00 113.16 + 117. A(C 12,C 11,H 40) 109.39 0.000008 -0.00 109.38 + 118. A(C 10,C 11,H 40) 109.47 0.000033 -0.01 109.46 + 119. A(C 12,C 11,H 39) 109.29 0.000024 0.00 109.29 + 120. A(C 10,C 11,H 39) 109.31 0.000011 0.01 109.32 + 121. A(H 39,C 11,H 40) 105.98 -0.000010 -0.00 105.98 + 122. A(C 11,C 12,C 13) 113.72 0.000065 -0.01 113.71 + 123. A(H 41,C 12,H 42) 105.92 0.000008 0.01 105.92 + 124. A(C 13,C 12,H 42) 109.22 -0.000013 0.01 109.22 + 125. A(C 11,C 12,H 42) 109.14 -0.000024 0.01 109.15 + 126. A(C 13,C 12,H 41) 109.28 -0.000017 -0.01 109.28 + 127. A(C 11,C 12,H 41) 109.27 -0.000022 -0.00 109.27 + 128. A(C 12,C 13,C 14) 113.34 -0.000037 0.01 113.35 + 129. A(H 43,C 13,H 44) 105.94 -0.000008 0.00 105.94 + 130. A(C 14,C 13,H 44) 109.24 0.000013 0.00 109.24 + 131. A(C 12,C 13,H 44) 109.35 0.000002 0.02 109.36 + 132. A(C 14,C 13,H 43) 109.27 0.000002 -0.00 109.26 + 133. A(C 12,C 13,H 43) 109.43 0.000030 -0.02 109.41 + 134. A(C 13,C 14,C 15) 113.13 0.000011 -0.00 113.12 + 135. A(H 45,C 14,H 46) 105.99 0.000000 0.00 106.00 + 136. A(C 15,C 14,H 46) 109.60 -0.000002 -0.01 109.59 + 137. A(C 13,C 14,H 46) 109.18 -0.000001 -0.00 109.18 + 138. A(C 15,C 14,H 45) 109.57 0.000007 -0.00 109.57 + 139. A(C 13,C 14,H 45) 109.12 -0.000016 0.01 109.13 + 140. A(H 48,C 15,H 49) 107.66 -0.000011 0.01 107.67 + 141. A(H 47,C 15,H 49) 107.49 -0.000007 0.00 107.50 + 142. A(C 14,C 15,H 49) 111.07 -0.000010 0.01 111.07 + 143. A(H 47,C 15,H 48) 107.71 -0.000012 0.00 107.72 + 144. A(C 14,C 15,H 48) 111.60 0.000017 -0.01 111.60 + 145. A(C 14,C 15,H 47) 111.11 0.000022 -0.01 111.10 + 146. D(H 20,C 1,C 0,H 16) -61.68 -0.000012 -0.16 -61.84 + 147. D(H 19,C 1,C 0,H 18) -57.31 0.000011 -0.19 -57.50 + 148. D(C 2,C 1,C 0,H 16) 60.30 -0.000006 -0.18 60.12 + 149. D(H 20,C 1,C 0,H 18) 58.62 0.000016 -0.20 58.42 + 150. D(H 19,C 1,C 0,H 16) -177.60 -0.000017 -0.15 -177.76 + 151. D(H 19,C 1,C 0,H 17) 62.90 0.000035 -0.24 62.65 + 152. D(H 20,C 1,C 0,H 17) 178.83 0.000040 -0.25 178.58 + 153. D(C 2,C 1,C 0,H 18) -179.40 0.000022 -0.22 -179.62 + 154. D(C 2,C 1,C 0,H 17) -59.19 0.000046 -0.27 -59.46 + 155. D(H 21,C 2,C 1,H 20) -178.95 0.000016 -0.34 -179.29 + 156. D(H 21,C 2,C 1,C 0) 58.76 -0.000008 -0.31 58.45 + 157. D(C 3,C 2,C 1,H 20) -57.01 0.000034 -0.38 -57.39 + 158. D(C 3,C 2,C 1,C 0) -179.30 0.000010 -0.35 -179.65 + 159. D(H 22,C 2,C 1,C 0) -56.74 0.000015 -0.37 -57.11 + 160. D(H 21,C 2,C 1,H 19) -63.56 0.000011 -0.34 -63.90 + 161. D(H 22,C 2,C 1,H 20) 65.54 0.000039 -0.40 65.15 + 162. D(C 3,C 2,C 1,H 19) 58.38 0.000029 -0.39 57.99 + 163. D(H 22,C 2,C 1,H 19) -179.06 0.000034 -0.40 -179.47 + 164. D(H 24,C 3,C 2,H 21) 67.79 0.000025 -0.53 67.26 + 165. D(C 4,C 3,C 2,H 22) 61.77 0.000028 -0.50 61.27 + 166. D(H 23,C 3,C 2,H 21) -177.08 0.000042 -0.55 -177.63 + 167. D(H 23,C 3,C 2,C 1) 60.99 0.000050 -0.53 60.47 + 168. D(H 24,C 3,C 2,C 1) -54.14 0.000033 -0.50 -54.64 + 169. D(H 24,C 3,C 2,H 22) -176.12 -0.000011 -0.45 -176.57 + 170. D(H 23,C 3,C 2,H 22) -60.99 0.000006 -0.47 -61.46 + 171. D(C 4,C 3,C 2,C 1) -176.25 0.000072 -0.55 -176.80 + 172. D(C 4,C 3,C 2,H 21) -54.33 0.000064 -0.57 -54.90 + 173. D(C 5,C 4,C 3,H 24) 174.29 0.000018 -0.42 173.87 + 174. D(H 25,C 4,C 3,C 2) 59.47 0.000020 -0.36 59.10 + 175. D(C 5,C 4,C 3,C 2) -63.67 0.000014 -0.41 -64.08 + 176. D(C 5,C 4,C 3,H 23) 59.10 0.000029 -0.43 58.67 + 177. D(H 26,C 4,C 3,H 24) 52.65 0.000007 -0.37 52.29 + 178. D(H 26,C 4,C 3,H 23) -62.54 0.000019 -0.37 -62.91 + 179. D(H 26,C 4,C 3,C 2) 174.70 0.000003 -0.36 174.34 + 180. D(H 25,C 4,C 3,H 24) -62.58 0.000024 -0.37 -62.95 + 181. D(H 25,C 4,C 3,H 23) -177.77 0.000035 -0.38 -178.15 + 182. D(H 28,C 5,C 4,H 26) -172.04 0.000001 0.41 -171.63 + 183. D(H 28,C 5,C 4,H 25) -56.90 0.000002 0.39 -56.50 + 184. D(H 28,C 5,C 4,C 3) 66.29 -0.000015 0.45 66.74 + 185. D(H 27,C 5,C 4,H 26) 71.86 -0.000006 0.40 72.25 + 186. D(H 27,C 5,C 4,H 25) -173.00 -0.000005 0.38 -172.62 + 187. D(H 27,C 5,C 4,C 3) -49.82 -0.000022 0.44 -49.38 + 188. D(C 6,C 5,C 4,H 26) -49.72 -0.000018 0.45 -49.26 + 189. D(C 6,C 5,C 4,H 25) 65.43 -0.000017 0.44 65.86 + 190. D(C 6,C 5,C 4,C 3) -171.39 -0.000035 0.50 -170.89 + 191. D(H 30,C 6,C 5,H 28) 65.27 0.000005 -0.22 65.05 + 192. D(H 30,C 6,C 5,H 27) -179.13 0.000011 -0.21 -179.34 + 193. D(H 30,C 6,C 5,C 4) -57.55 0.000022 -0.27 -57.81 + 194. D(H 29,C 6,C 5,H 28) -179.42 -0.000007 -0.24 -179.66 + 195. D(H 29,C 6,C 5,H 27) -63.82 -0.000001 -0.23 -64.05 + 196. D(H 29,C 6,C 5,C 4) 57.76 0.000010 -0.28 57.47 + 197. D(C 7,C 6,C 5,H 28) -57.46 0.000005 -0.27 -57.74 + 198. D(C 7,C 6,C 5,H 27) 58.13 0.000011 -0.26 57.87 + 199. D(C 7,C 6,C 5,C 4) 179.72 0.000022 -0.32 179.40 + 200. D(H 32,C 7,C 6,H 29) 67.43 0.000010 0.13 67.56 + 201. D(H 32,C 7,C 6,C 5) -54.48 -0.000015 0.17 -54.31 + 202. D(H 31,C 7,C 6,H 30) -61.52 0.000007 0.14 -61.38 + 203. D(H 31,C 7,C 6,H 29) -176.87 0.000013 0.16 -176.71 + 204. D(C 8,C 7,C 6,H 30) 60.97 -0.000007 0.15 61.12 + 205. D(H 31,C 7,C 6,C 5) 61.22 -0.000012 0.20 61.41 + 206. D(C 8,C 7,C 6,H 29) -54.38 -0.000001 0.17 -54.21 + 207. D(H 32,C 7,C 6,H 30) -177.22 0.000004 0.11 -177.11 + 208. D(C 8,C 7,C 6,C 5) -176.29 -0.000026 0.21 -176.08 + 209. D(H 34,C 8,C 7,H 32) -64.90 -0.000003 -0.16 -65.05 + 210. D(H 34,C 8,C 7,C 6) 56.94 0.000002 -0.20 56.75 + 211. D(H 33,C 8,C 7,H 32) 179.80 0.000012 -0.15 179.65 + 212. D(H 33,C 8,C 7,H 31) 64.13 0.000006 -0.17 63.97 + 213. D(H 33,C 8,C 7,C 6) -58.36 0.000017 -0.19 -58.55 + 214. D(C 9,C 8,C 7,H 32) 57.14 0.000009 -0.17 56.97 + 215. D(H 34,C 8,C 7,H 31) 179.44 -0.000009 -0.17 179.26 + 216. D(C 9,C 8,C 7,H 31) -58.53 0.000004 -0.19 -58.71 + 217. D(C 9,C 8,C 7,C 6) 178.98 0.000014 -0.21 178.77 + 218. D(H 36,C 9,C 8,H 34) -178.16 0.000024 -0.03 -178.20 + 219. D(H 36,C 9,C 8,H 33) -62.83 0.000008 -0.04 -62.87 + 220. D(H 36,C 9,C 8,C 7) 59.84 0.000000 -0.01 59.82 + 221. D(H 35,C 9,C 8,H 34) 66.14 0.000014 -0.04 66.09 + 222. D(H 35,C 9,C 8,H 33) -178.53 -0.000002 -0.05 -178.58 + 223. D(H 35,C 9,C 8,C 7) -55.86 -0.000010 -0.02 -55.89 + 224. D(C 10,C 9,C 8,H 34) -55.79 0.000012 -0.04 -55.83 + 225. D(C 10,C 9,C 8,H 33) 59.54 -0.000004 -0.04 59.50 + 226. D(C 10,C 9,C 8,C 7) -177.79 -0.000012 -0.02 -177.81 + 227. D(H 38,C 10,C 9,H 36) 63.90 0.000001 -0.02 63.87 + 228. D(H 38,C 10,C 9,H 35) 179.55 0.000010 -0.02 179.53 + 229. D(H 38,C 10,C 9,C 8) -58.51 0.000006 -0.02 -58.53 + 230. D(H 37,C 10,C 9,H 36) 179.23 -0.000017 -0.02 179.21 + 231. D(H 37,C 10,C 9,H 35) -65.11 -0.000008 -0.02 -65.13 + 232. D(H 37,C 10,C 9,C 8) 56.83 -0.000012 -0.02 56.81 + 233. D(C 11,C 10,C 9,H 36) -58.61 -0.000005 -0.02 -58.63 + 234. D(C 11,C 10,C 9,H 35) 57.04 0.000003 -0.02 57.02 + 235. D(C 11,C 10,C 9,C 8) 178.98 -0.000000 -0.02 178.96 + 236. D(H 40,C 11,C 10,H 38) -63.70 0.000005 -0.03 -63.73 + 237. D(H 40,C 11,C 10,H 37) -179.08 0.000019 -0.04 -179.12 + 238. D(H 40,C 11,C 10,C 9) 58.81 0.000002 -0.03 58.77 + 239. D(H 39,C 11,C 10,H 38) -179.37 -0.000007 -0.03 -179.40 + 240. D(H 39,C 11,C 10,H 37) 65.25 0.000007 -0.04 65.21 + 241. D(H 39,C 11,C 10,C 9) -56.86 -0.000010 -0.03 -56.90 + 242. D(C 12,C 11,C 10,H 38) 58.59 -0.000004 -0.05 58.54 + 243. D(C 12,C 11,C 10,H 37) -56.79 0.000010 -0.05 -56.84 + 244. D(C 12,C 11,C 10,C 9) -178.91 -0.000007 -0.05 -178.95 + 245. D(H 42,C 12,C 11,H 40) 179.40 -0.000018 0.12 179.52 + 246. D(H 42,C 12,C 11,C 10) 57.07 -0.000023 0.14 57.20 + 247. D(H 41,C 12,C 11,H 40) 64.01 -0.000002 0.11 64.11 + 248. D(H 41,C 12,C 11,H 39) 179.62 0.000004 0.11 179.73 + 249. D(H 41,C 12,C 11,C 10) -58.33 -0.000007 0.13 -58.20 + 250. D(C 13,C 12,C 11,H 40) -58.38 -0.000008 0.12 -58.26 + 251. D(H 42,C 12,C 11,H 39) -64.98 -0.000012 0.12 -64.87 + 252. D(C 13,C 12,C 11,H 39) 57.23 -0.000002 0.12 57.35 + 253. D(C 13,C 12,C 11,C 10) 179.28 -0.000014 0.14 179.42 + 254. D(H 44,C 13,C 12,H 42) 64.74 -0.000004 0.05 64.79 + 255. D(H 44,C 13,C 12,H 41) -179.81 -0.000011 0.06 -179.76 + 256. D(H 44,C 13,C 12,C 11) -57.43 -0.000007 0.05 -57.39 + 257. D(H 43,C 13,C 12,H 42) -179.63 0.000005 0.05 -179.58 + 258. D(H 43,C 13,C 12,H 41) -64.19 -0.000002 0.06 -64.13 + 259. D(H 43,C 13,C 12,C 11) 58.19 0.000001 0.04 58.24 + 260. D(C 14,C 13,C 12,H 42) -57.40 0.000004 0.03 -57.37 + 261. D(C 14,C 13,C 12,H 41) 58.05 -0.000003 0.04 58.09 + 262. D(C 14,C 13,C 12,C 11) -179.57 0.000000 0.03 -179.55 + 263. D(H 46,C 14,C 13,H 44) 179.75 -0.000002 0.15 179.90 + 264. D(H 46,C 14,C 13,H 43) 64.27 -0.000001 0.15 64.42 + 265. D(H 46,C 14,C 13,C 12) -58.05 -0.000016 0.17 -57.88 + 266. D(H 45,C 14,C 13,H 44) -64.82 -0.000011 0.16 -64.67 + 267. D(H 45,C 14,C 13,H 43) 179.70 -0.000010 0.16 179.85 + 268. D(H 45,C 14,C 13,C 12) 57.37 -0.000025 0.18 57.56 + 269. D(C 15,C 14,C 13,H 44) 57.43 -0.000006 0.16 57.59 + 270. D(C 15,C 14,C 13,H 43) -58.05 -0.000005 0.16 -57.89 + 271. D(C 15,C 14,C 13,C 12) 179.63 -0.000020 0.18 179.81 + 272. D(H 47,C 15,C 14,C 13) 59.63 -0.000006 0.13 59.76 + 273. D(H 49,C 15,C 14,H 45) 62.02 -0.000013 0.14 62.16 + 274. D(H 49,C 15,C 14,C 13) -59.98 -0.000005 0.13 -59.85 + 275. D(H 48,C 15,C 14,H 46) 57.78 0.000000 0.13 57.91 + 276. D(H 48,C 15,C 14,H 45) -58.13 -0.000003 0.13 -58.00 + 277. D(H 48,C 15,C 14,C 13) 179.87 0.000005 0.12 179.99 + 278. D(H 47,C 15,C 14,H 46) -62.46 -0.000011 0.14 -62.32 + 279. D(H 49,C 15,C 14,H 46) 177.93 -0.000010 0.14 178.07 + 280. D(H 47,C 15,C 14,H 45) -178.37 -0.000014 0.14 -178.23 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.376569 2.001834 -0.126053 + C 7.816375 0.686576 0.398171 + C 6.435957 0.359874 -0.160116 + C 5.878385 -0.953869 0.375790 + C 4.530907 -1.365514 -0.210863 + C 3.380094 -0.417085 0.112138 + C 2.023492 -0.974889 -0.300515 + C 0.852496 -0.055611 0.022718 + C -0.499623 -0.673687 -0.311747 + C -1.687515 0.216238 0.030652 + C -3.030210 -0.441990 -0.262511 + C -4.231367 0.422970 0.096828 + C -5.565397 -0.259838 -0.178940 + C -6.775386 0.588865 0.188921 + C -8.105000 -0.106096 -0.079965 + C -9.310909 0.745067 0.293881 + H 7.726369 2.839679 0.137488 + H 8.464726 1.984620 -1.215277 + H 9.367055 2.208201 0.283526 + H 8.505455 -0.129469 0.155674 + H 7.761790 0.719901 1.491566 + H 6.488289 0.312820 -1.254796 + H 5.752415 1.182381 0.076091 + H 5.788226 -0.886551 1.466553 + H 6.606646 -1.748677 0.181812 + H 4.622596 -1.466886 -1.298686 + H 4.276148 -2.362578 0.163942 + H 3.372839 -0.213091 1.189874 + H 3.538145 0.549022 -0.378358 + H 1.868964 -1.938887 0.198571 + H 2.030301 -1.191314 -1.375267 + H 0.967651 0.890551 -0.518573 + H 0.877895 0.201009 1.088377 + H -0.530182 -0.925647 -1.378317 + H -0.599033 -1.625084 0.224010 + H -1.642158 0.488438 1.091719 + H -1.612875 1.157614 -0.525986 + H -3.092180 -1.389192 0.286087 + H -3.079429 -0.706804 -1.325266 + H -4.176936 0.696861 1.156993 + H -4.182771 1.365341 -0.461143 + H -5.621357 -0.529151 -1.240237 + H -5.606371 -1.205679 0.373937 + H -6.741423 1.532689 -0.368080 + H -6.718612 0.862656 1.249137 + H -8.135588 -1.049622 0.475243 + H -8.161272 -0.377450 -1.139578 + H -9.321774 1.681076 -0.270147 + H -10.248492 0.224330 0.091308 + H -9.296699 1.001637 1.356076 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.829422 3.782918 -0.238206 + 1 C 6.0000 0 12.011 14.770808 1.297440 0.752433 + 2 C 6.0000 0 12.011 12.162197 0.680064 -0.302575 + 3 C 6.0000 0 12.011 11.108537 -1.802552 0.710140 + 4 C 6.0000 0 12.011 8.562173 -2.580448 -0.398474 + 5 C 6.0000 0 12.011 6.387453 -0.788177 0.211910 + 6 C 6.0000 0 12.011 3.823845 -1.842274 -0.567891 + 7 C 6.0000 0 12.011 1.610984 -0.105089 0.042930 + 8 C 6.0000 0 12.011 -0.944150 -1.273084 -0.589116 + 9 C 6.0000 0 12.011 -3.188941 0.408631 0.057924 + 10 C 6.0000 0 12.011 -5.726266 -0.835240 -0.496074 + 11 C 6.0000 0 12.011 -7.996125 0.799298 0.182979 + 12 C 6.0000 0 12.011 -10.517076 -0.491023 -0.338148 + 13 C 6.0000 0 12.011 -12.803624 1.112793 0.357009 + 14 C 6.0000 0 12.011 -15.316230 -0.200493 -0.151112 + 15 C 6.0000 0 12.011 -17.595068 1.407973 0.555355 + 16 H 1.0000 0 1.008 14.600722 5.366215 0.259814 + 17 H 1.0000 0 1.008 15.996014 3.750388 -2.296540 + 18 H 1.0000 0 1.008 17.701169 4.172896 0.535786 + 19 H 1.0000 0 1.008 16.072981 -0.244661 0.294180 + 20 H 1.0000 0 1.008 14.667657 1.360416 2.818652 + 21 H 1.0000 0 1.008 12.261089 0.591143 -2.371220 + 22 H 1.0000 0 1.008 10.870490 2.234375 0.143792 + 23 H 1.0000 0 1.008 10.938161 -1.675338 2.771384 + 24 H 1.0000 0 1.008 12.484752 -3.304521 0.343575 + 25 H 1.0000 0 1.008 8.735440 -2.772013 -2.454161 + 26 H 1.0000 0 1.008 8.080748 -4.464625 0.309805 + 27 H 1.0000 0 1.008 6.373742 -0.402683 2.248535 + 28 H 1.0000 0 1.008 6.686126 1.037501 -0.714993 + 29 H 1.0000 0 1.008 3.531831 -3.663965 0.375245 + 30 H 1.0000 0 1.008 3.836712 -2.251257 -2.598879 + 31 H 1.0000 0 1.008 1.828596 1.682898 -0.979960 + 32 H 1.0000 0 1.008 1.658980 0.379853 2.056735 + 33 H 1.0000 0 1.008 -1.001899 -1.749220 -2.604642 + 34 H 1.0000 0 1.008 -1.132009 -3.070964 0.423318 + 35 H 1.0000 0 1.008 -3.103230 0.923015 2.063049 + 36 H 1.0000 0 1.008 -3.047892 2.187574 -0.993969 + 37 H 1.0000 0 1.008 -5.843373 -2.625192 0.540626 + 38 H 1.0000 0 1.008 -5.819277 -1.335666 -2.504390 + 39 H 1.0000 0 1.008 -7.893265 1.316877 2.186401 + 40 H 1.0000 0 1.008 -7.904291 2.580120 -0.871435 + 41 H 1.0000 0 1.008 -10.622825 -0.999950 -2.343709 + 42 H 1.0000 0 1.008 -10.594506 -2.278404 0.706638 + 43 H 1.0000 0 1.008 -12.739444 2.896363 -0.695570 + 44 H 1.0000 0 1.008 -12.696336 1.630183 2.360526 + 45 H 1.0000 0 1.008 -15.374034 -1.983498 0.898079 + 46 H 1.0000 0 1.008 -15.422569 -0.713278 -2.153490 + 47 H 1.0000 0 1.008 -17.615600 3.176773 -0.510503 + 48 H 1.0000 0 1.008 -19.366843 0.423922 0.172548 + 49 H 1.0000 0 1.008 -17.568214 1.892820 2.562613 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522672980014 0.00000000 0.00000000 + C 2 1 0 1.524457073718 113.08979067 0.00000000 + C 3 2 1 1.524468696079 112.77634713 180.34871556 + C 4 3 2 1.526207406628 114.84889149 183.19671549 + C 5 4 3 1.525849570171 114.63706354 295.92218197 + C 6 5 4 1.523744886089 112.74374929 189.10961887 + C 7 6 5 1.523411515324 113.95306160 179.39875187 + C 8 7 6 1.523846939173 112.99919195 183.91635682 + C 9 8 7 1.523250347776 113.93225310 178.77047677 + C 10 9 8 1.523823554788 113.05022484 182.19138177 + C 11 10 9 1.523174525041 113.83919297 178.95769722 + C 12 11 10 1.523782171293 113.15567311 181.04644372 + C 13 12 11 1.523053546556 113.71009184 179.42351217 + C 14 13 12 1.524186477233 113.35008141 180.45424526 + C 15 14 13 1.522648035713 113.12174883 179.81008292 + H 1 2 3 1.092793163556 111.12089865 60.12247916 + H 1 2 3 1.092920734963 111.05012654 300.53523294 + H 1 2 3 1.091514924956 111.59068718 180.38037645 + H 2 1 3 1.095247170212 109.62679298 122.11943344 + H 2 1 3 1.095264429161 109.61780962 238.04013286 + H 3 2 1 1.096939804875 109.35737283 58.45460714 + H 3 2 1 1.095235147597 108.97845976 302.88968325 + H 4 3 2 1.096551493197 109.07752472 60.46704919 + H 4 3 2 1.095313627639 108.65691951 305.35978486 + H 5 4 3 1.096376668379 109.41997623 59.10494540 + H 5 4 3 1.095224320008 108.62477459 174.33951704 + H 6 5 4 1.096896116125 109.18225016 310.62422332 + H 6 5 4 1.094956052094 110.16578715 66.74073132 + H 7 6 5 1.096474796996 108.90799581 57.47445726 + H 7 6 5 1.096348191180 109.40331056 302.18531019 + H 8 7 6 1.096119800277 109.59368866 61.41486107 + H 8 7 6 1.096416476337 109.24778849 305.69039705 + H 9 8 7 1.096353189773 109.35811382 301.45391014 + H 9 8 7 1.096391838254 108.97538904 56.74852136 + H 10 9 8 1.096363336008 109.28896560 304.11273155 + H 10 9 8 1.096177959277 109.54087120 59.82478714 + H 11 10 9 1.096353617629 109.07048999 56.80602667 + H 11 10 9 1.096356122212 109.29200098 301.46663739 + H 12 11 10 1.096325157741 109.32035947 303.10339473 + H 12 11 10 1.096246170370 109.45843636 58.77388344 + H 13 12 11 1.096363028054 109.26549459 301.79874639 + H 13 12 11 1.096343019107 109.14996396 57.20315014 + H 14 13 12 1.096452391311 109.41229882 58.23873516 + H 14 13 12 1.096467615099 109.36293717 302.61133232 + H 15 14 13 1.095185698239 109.13205935 57.55535627 + H 15 14 13 1.095252782893 109.17512594 302.12220247 + H 16 15 14 1.092866645650 111.09579231 59.75956086 + H 16 15 14 1.091450467337 111.59598252 179.99098450 + H 16 15 14 1.092835371994 111.07445312 300.15274202 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877434923747 0.00000000 0.00000000 + C 2 1 0 2.880806372245 113.08979067 0.00000000 + C 3 2 1 2.880828335325 112.77634713 180.34871556 + C 4 3 2 2.884114022088 114.84889149 183.19671549 + C 5 4 3 2.883437809184 114.63706354 295.92218197 + C 6 5 4 2.879460532672 112.74374929 189.10961887 + C 7 6 5 2.878830553223 113.95306160 179.39875187 + C 8 7 6 2.879653385051 112.99919195 183.91635682 + C 9 8 7 2.878525990698 113.93225310 178.77047677 + C 10 9 8 2.879609194968 113.05022484 182.19138177 + C 11 10 9 2.878382706492 113.83919297 178.95769722 + C 12 11 10 2.879530991496 113.15567311 181.04644372 + C 13 12 11 2.878154090288 113.71009184 179.42351217 + C 14 13 12 2.880295018996 113.35008141 180.45424526 + C 15 14 13 2.877387785852 113.12174883 179.81008292 + H 1 2 3 2.065079800143 111.12089865 60.12247916 + H 1 2 3 2.065320875164 111.05012654 300.53523294 + H 1 2 3 2.062664279255 111.59068718 180.38037645 + H 2 1 3 2.069717200652 109.62679298 122.11943344 + H 2 1 3 2.069749815340 109.61780962 238.04013286 + H 3 2 1 2.072915816610 109.35737283 58.45460714 + H 3 2 1 2.069694481203 108.97845976 302.88968325 + H 4 3 2 2.072182013884 109.07752472 60.46704919 + H 4 3 2 2.069842786990 108.65691951 305.35978486 + H 5 4 3 2.071851642857 109.41997623 59.10494540 + H 5 4 3 2.069674020025 108.62477459 174.33951704 + H 6 5 4 2.072833256838 109.18225016 310.62422332 + H 6 5 4 2.069167067136 110.16578715 66.74073132 + H 7 6 5 2.072037079069 108.90799581 57.47445726 + H 7 6 5 2.071797828749 109.40331056 302.18531019 + H 8 7 6 2.071366232492 109.59368866 61.41486107 + H 8 7 6 2.071926868996 109.24778849 305.69039705 + H 9 8 7 2.071807274722 109.35811382 301.45391014 + H 9 8 7 2.071880309767 108.97538904 56.74852136 + H 10 9 8 2.071826448328 109.28896560 304.11273155 + H 10 9 8 2.071476137073 109.54087120 59.82478714 + H 11 10 9 2.071808083253 109.07048999 56.80602667 + H 11 10 9 2.071812816228 109.29200098 301.46663739 + H 12 11 10 2.071754301859 109.32035947 303.10339473 + H 12 11 10 2.071605037359 109.45843636 58.77388344 + H 13 12 11 2.071825866378 109.26549459 301.79874639 + H 13 12 11 2.071788054948 109.14996396 57.20315014 + H 14 13 12 2.071994738462 109.41229882 58.23873516 + H 14 13 12 2.072023507250 109.36293717 302.61133232 + H 15 14 13 2.069601035460 109.13205935 57.55535627 + H 15 14 13 2.069727807083 109.17512594 302.12220247 + H 16 15 14 2.065218661176 111.09579231 59.75956086 + H 16 15 14 2.062542472008 111.59598252 179.99098450 + H 16 15 14 2.065159562531 111.07445312 300.15274202 + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.4 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26273 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52688 + la=0 lb=0: 9080 shell pairs + la=1 lb=0: 8135 shell pairs + la=1 lb=1: 1862 shell pairs + la=2 lb=0: 3085 shell pairs + la=2 lb=1: 1391 shell pairs + la=2 lb=2: 278 shell pairs + la=3 lb=0: 1468 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1017.783421651166 Eh + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.0 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.558e-05 +Time for diagonalization ... 0.074 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.043 sec +Total time needed ... 0.119 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203803 +Total number of batches ... 3207 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4076 +Time for grid setup = 0.977 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26135 +Total number of batches ... 442 +Average number of points per batch ... 59 +Average number of grid points per atom ... 523 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53556 +Total number of batches ... 865 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116041 +Total number of batches ... 1841 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.924 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -630.26643411 -630.2664341130 0.000990 0.000990 0.002655 0.000029 + *** Restarting incremental Fock matrix formation *** + 1 -630.26692287 -0.0004887589 0.000410 0.000498 0.001278 0.000014 + 2 -630.26699607 -0.0000732022 0.000115 0.000285 0.000505 0.000007 + 3 -630.26700249 -0.0000064111 0.000017 0.000035 0.000116 0.000001 + 4 -630.26700253 -0.0000000411 0.000005 0.000016 0.000054 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Old exchange energy = -32.493414803 Eh +New exchange energy = -32.493427474 Eh +Exchange energy change after final integration = -0.000012670 Eh +Total energy after final integration = -630.267015194 Eh +Final COS-X integration done in = 14.160 sec +Total Energy : -630.26701519 Eh -17150.43739 eV + Last Energy change ... 2.2513e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 55 sec + +Maximum memory used throughout the entire SCF-calculation: 138.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016293079 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283308273083 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +RI-J gradient (SHARK) ... done ( 0.9 sec) +COSX-gradient ... done ( 16.0 sec) +Exchange-correlation gradient ... done +Dispersion correction ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000012286 -0.000023907 0.000046940 + 2 C : 0.000016154 -0.000003678 -0.000035494 + 3 C : -0.000010109 -0.000007766 -0.000017440 + 4 C : 0.000011600 0.000008104 0.000012206 + 5 C : -0.000014160 -0.000030902 -0.000026356 + 6 C : 0.000001409 0.000008523 -0.000030884 + 7 C : -0.000010961 0.000006369 0.000003815 + 8 C : -0.000001798 -0.000001982 -0.000010372 + 9 C : -0.000003184 0.000009586 0.000006399 + 10 C : 0.000010712 0.000000953 0.000007226 + 11 C : -0.000018055 0.000002260 0.000008525 + 12 C : 0.000019414 0.000005221 0.000019991 + 13 C : -0.000018280 -0.000011618 0.000009063 + 14 C : 0.000017435 0.000028876 0.000020749 + 15 C : -0.000011556 -0.000019076 0.000005666 + 16 C : -0.000008282 0.000039585 -0.000001563 + 17 H : 0.000014645 0.000007666 -0.000037313 + 18 H : -0.000008680 -0.000004874 -0.000018274 + 19 H : 0.000009021 0.000000407 -0.000052158 + 20 H : 0.000004001 -0.000012060 0.000034348 + 21 H : 0.000009605 -0.000049122 -0.000009255 + 22 H : -0.000047656 0.000005315 -0.000016652 + 23 H : 0.000037498 0.000022671 -0.000013163 + 24 H : -0.000035465 -0.000011016 -0.000014563 + 25 H : 0.000013160 -0.000004084 0.000035659 + 26 H : 0.000013350 -0.000010967 0.000000246 + 27 H : -0.000021232 0.000013868 0.000014124 + 28 H : 0.000005334 -0.000002977 -0.000003289 + 29 H : -0.000007471 0.000001495 0.000003657 + 30 H : -0.000011613 0.000000532 -0.000001499 + 31 H : 0.000009191 0.000008339 -0.000005389 + 32 H : -0.000005377 0.000006458 -0.000002685 + 33 H : 0.000008500 0.000013882 -0.000006004 + 34 H : 0.000005651 0.000010990 -0.000006364 + 35 H : -0.000013844 0.000002515 -0.000003236 + 36 H : 0.000002455 0.000030864 -0.000008035 + 37 H : -0.000005169 0.000006233 -0.000010216 + 38 H : -0.000001856 0.000007317 -0.000004552 + 39 H : 0.000000557 0.000017946 -0.000005995 + 40 H : -0.000007370 0.000035036 -0.000006745 + 41 H : -0.000000232 0.000011143 -0.000011436 + 42 H : -0.000004915 0.000022208 -0.000003835 + 43 H : 0.000003843 0.000014318 -0.000003449 + 44 H : 0.000002953 0.000013484 -0.000010865 + 45 H : -0.000010305 0.000035034 -0.000004051 + 46 H : 0.000007475 0.000023589 0.000002223 + 47 H : -0.000011227 0.000018638 0.000001093 + 48 H : 0.000002973 0.000021466 0.000000141 + 49 H : 0.000000406 0.000020395 -0.000001362 + 50 H : -0.000000820 0.000020460 0.000002335 + +Difference to translation invariance: + : -0.0000499904 0.0003077185 -0.0001480892 + +Difference to rotation invariance: + : -0.0005616375 0.0018947810 -0.0058204846 + +Norm of the cartesian gradient ... 0.0002029904 +RMS gradient ... 0.0000165741 +MAX gradient ... 0.0000521584 + +------- +TIMINGS +------- + +Total SCF gradient time ... 19.847 sec + +One electron gradient .... 0.235 sec ( 1.2%) +RI-J Coulomb gradient .... 0.932 sec ( 4.7%) +COSX gradient .... 16.011 sec ( 80.7%) +XC gradient .... 1.784 sec ( 9.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 103.5 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (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 .... 50 +Number of internal coordinates .... 280 +Current Energy .... -630.283308273 Eh +Current gradient norm .... 0.000202990 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 .... 0.999918148 +Lowest eigenvalues of augmented Hessian: + -0.000003161 0.003308082 0.008483894 0.011331992 0.011507260 +Length of the computed step .... 0.012795501 +The final length of the internal step .... 0.012795501 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0007646774 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0119645039 RMS(Int)= 0.0007649839 + Iter 1: RMS(Cart)= 0.0000399258 RMS(Int)= 0.0000071093 + Iter 2: RMS(Cart)= 0.0000001769 RMS(Int)= 0.0000000192 + Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000002 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000254180 0.0000050000 NO + RMS gradient 0.0000353691 0.0001000000 YES + MAX gradient 0.0001648500 0.0003000000 YES + RMS step 0.0007646774 0.0020000000 YES + MAX step 0.0023540924 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.13 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5227 0.000021 -0.0000 1.5227 + 2. B(C 2,C 1) 1.5245 0.000039 -0.0001 1.5244 + 3. B(C 3,C 2) 1.5245 0.000019 -0.0000 1.5245 + 4. B(C 4,C 3) 1.5262 0.000035 0.0000 1.5262 + 5. B(C 5,C 4) 1.5258 0.000015 -0.0000 1.5258 + 6. B(C 6,C 5) 1.5237 0.000013 -0.0000 1.5237 + 7. B(C 7,C 6) 1.5234 0.000010 -0.0000 1.5234 + 8. B(C 8,C 7) 1.5238 0.000016 -0.0000 1.5238 + 9. B(C 9,C 8) 1.5233 0.000008 0.0000 1.5233 + 10. B(C 10,C 9) 1.5238 0.000027 -0.0000 1.5238 + 11. B(C 11,C 10) 1.5232 0.000003 0.0000 1.5232 + 12. B(C 12,C 11) 1.5238 0.000030 -0.0000 1.5238 + 13. B(C 13,C 12) 1.5231 0.000007 0.0000 1.5231 + 14. B(C 14,C 13) 1.5242 0.000028 -0.0000 1.5242 + 15. B(C 15,C 14) 1.5226 0.000011 -0.0000 1.5226 + 16. B(H 16,C 0) 1.0928 -0.000001 -0.0000 1.0928 + 17. B(H 17,C 0) 1.0929 0.000004 -0.0000 1.0929 + 18. B(H 18,C 0) 1.0915 -0.000007 0.0000 1.0915 + 19. B(H 19,C 1) 1.0952 -0.000003 0.0000 1.0953 + 20. B(H 20,C 1) 1.0953 -0.000002 0.0000 1.0953 + 21. B(H 21,C 2) 1.0969 0.000006 -0.0000 1.0969 + 22. B(H 22,C 2) 1.0952 -0.000004 -0.0000 1.0952 + 23. B(H 23,C 3) 1.0966 -0.000009 0.0000 1.0966 + 24. B(H 24,C 3) 1.0953 0.000004 -0.0000 1.0953 + 25. B(H 25,C 4) 1.0964 0.000001 0.0000 1.0964 + 26. B(H 26,C 4) 1.0952 -0.000005 -0.0000 1.0952 + 27. B(H 27,C 5) 1.0969 -0.000000 0.0000 1.0969 + 28. B(H 28,C 5) 1.0950 -0.000003 -0.0000 1.0950 + 29. B(H 29,C 6) 1.0965 0.000002 -0.0000 1.0965 + 30. B(H 30,C 6) 1.0963 0.000003 -0.0000 1.0963 + 31. B(H 31,C 7) 1.0961 0.000001 0.0000 1.0961 + 32. B(H 32,C 7) 1.0964 -0.000000 0.0000 1.0964 + 33. B(H 33,C 8) 1.0964 0.000004 -0.0000 1.0963 + 34. B(H 34,C 8) 1.0964 0.000003 -0.0000 1.0964 + 35. B(H 35,C 9) 1.0964 0.000000 0.0000 1.0964 + 36. B(H 36,C 9) 1.0962 0.000001 0.0000 1.0962 + 37. B(H 37,C 10) 1.0964 0.000000 -0.0000 1.0963 + 38. B(H 38,C 10) 1.0964 0.000004 -0.0000 1.0963 + 39. B(H 39,C 11) 1.0963 0.000000 0.0000 1.0963 + 40. B(H 40,C 11) 1.0962 0.000003 0.0000 1.0963 + 41. B(H 41,C 12) 1.0964 0.000003 -0.0000 1.0964 + 42. B(H 42,C 12) 1.0963 -0.000002 -0.0000 1.0963 + 43. B(H 43,C 13) 1.0965 0.000001 0.0000 1.0965 + 44. B(H 44,C 13) 1.0965 0.000000 -0.0000 1.0965 + 45. B(H 45,C 14) 1.0952 -0.000003 0.0000 1.0952 + 46. B(H 46,C 14) 1.0953 0.000002 -0.0000 1.0953 + 47. B(H 47,C 15) 1.0929 -0.000001 0.0000 1.0929 + 48. B(H 48,C 15) 1.0915 0.000002 -0.0000 1.0914 + 49. B(H 49,C 15) 1.0928 0.000001 -0.0000 1.0928 + 50. A(C 1,C 0,H 18) 111.59 0.000037 -0.01 111.58 + 51. A(C 1,C 0,H 16) 111.12 0.000033 -0.00 111.12 + 52. A(H 16,C 0,H 17) 107.48 -0.000021 0.01 107.49 + 53. A(C 1,C 0,H 17) 111.05 -0.000015 0.01 111.06 + 54. A(H 17,C 0,H 18) 107.68 -0.000019 0.01 107.69 + 55. A(H 16,C 0,H 18) 107.73 -0.000019 -0.00 107.72 + 56. A(C 2,C 1,H 19) 109.21 0.000006 0.00 109.21 + 57. A(C 0,C 1,C 2) 113.09 -0.000012 0.00 113.09 + 58. A(C 0,C 1,H 19) 109.63 0.000002 0.00 109.63 + 59. A(C 0,C 1,H 20) 109.62 0.000028 -0.01 109.60 + 60. A(H 19,C 1,H 20) 105.97 -0.000024 0.01 105.98 + 61. A(C 2,C 1,H 20) 109.09 -0.000002 -0.00 109.08 + 62. A(C 1,C 2,C 3) 112.78 -0.000082 0.01 112.79 + 63. A(C 3,C 2,H 21) 109.35 0.000008 0.00 109.35 + 64. A(C 1,C 2,H 22) 108.98 0.000014 -0.01 108.97 + 65. A(H 21,C 2,H 22) 106.09 -0.000025 0.00 106.10 + 66. A(C 1,C 2,H 21) 109.36 0.000031 0.00 109.36 + 67. A(C 3,C 2,H 22) 110.07 0.000058 -0.01 110.05 + 68. A(C 2,C 3,H 24) 108.66 -0.000051 0.01 108.67 + 69. A(C 2,C 3,C 4) 114.85 0.000115 -0.01 114.83 + 70. A(H 23,C 3,H 24) 105.98 0.000011 0.00 105.99 + 71. A(C 4,C 3,H 24) 108.86 -0.000037 0.01 108.87 + 72. A(C 4,C 3,H 23) 109.05 -0.000042 -0.00 109.05 + 73. A(C 2,C 3,H 23) 109.08 -0.000004 -0.01 109.07 + 74. A(C 5,C 4,H 25) 109.30 -0.000008 -0.01 109.29 + 75. A(C 3,C 4,H 26) 108.62 -0.000041 0.01 108.64 + 76. A(H 25,C 4,H 26) 105.95 0.000025 0.00 105.95 + 77. A(C 5,C 4,H 26) 108.54 -0.000076 0.02 108.56 + 78. A(C 3,C 4,C 5) 114.64 0.000137 -0.02 114.61 + 79. A(C 3,C 4,H 25) 109.42 -0.000045 0.00 109.42 + 80. A(H 27,C 5,H 28) 106.08 -0.000022 -0.00 106.08 + 81. A(C 4,C 5,H 28) 110.17 0.000075 -0.02 110.15 + 82. A(C 4,C 5,C 6) 112.74 -0.000140 0.03 112.78 + 83. A(C 6,C 5,H 28) 109.28 0.000051 -0.02 109.26 + 84. A(C 6,C 5,H 27) 109.16 0.000034 0.00 109.17 + 85. A(C 4,C 5,H 27) 109.18 0.000009 0.00 109.19 + 86. A(H 29,C 6,H 30) 105.87 0.000027 0.01 105.88 + 87. A(C 5,C 6,H 30) 109.40 -0.000044 0.00 109.41 + 88. A(C 5,C 6,C 7) 113.95 0.000165 -0.04 113.91 + 89. A(C 7,C 6,H 29) 109.00 -0.000075 0.02 109.02 + 90. A(C 5,C 6,H 29) 108.91 -0.000059 0.02 108.92 + 91. A(C 7,C 6,H 30) 109.38 -0.000023 -0.00 109.38 + 92. A(C 6,C 7,C 8) 113.00 -0.000152 0.04 113.04 + 93. A(C 8,C 7,H 32) 109.20 0.000033 -0.00 109.19 + 94. A(C 6,C 7,H 32) 109.25 0.000023 0.00 109.25 + 95. A(C 8,C 7,H 31) 109.57 0.000061 -0.01 109.56 + 96. A(C 6,C 7,H 31) 109.59 0.000069 -0.02 109.57 + 97. A(H 31,C 7,H 32) 105.99 -0.000026 -0.00 105.99 + 98. A(H 33,C 8,H 34) 105.87 0.000025 0.01 105.88 + 99. A(C 7,C 8,H 34) 108.98 -0.000057 0.01 108.99 + 100. A(C 9,C 8,H 33) 109.34 -0.000029 -0.00 109.34 + 101. A(C 7,C 8,H 33) 109.36 -0.000040 0.01 109.37 + 102. A(C 7,C 8,C 9) 113.93 0.000161 -0.04 113.89 + 103. A(C 9,C 8,H 34) 109.05 -0.000069 0.02 109.07 + 104. A(C 8,C 9,H 36) 109.54 0.000054 -0.02 109.53 + 105. A(C 10,C 9,H 35) 109.26 0.000027 -0.01 109.26 + 106. A(C 8,C 9,H 35) 109.29 0.000032 -0.00 109.29 + 107. A(C 8,C 9,C 10) 113.05 -0.000136 0.03 113.08 + 108. A(H 35,C 9,H 36) 105.99 -0.000025 -0.00 105.98 + 109. A(C 10,C 9,H 36) 109.47 0.000054 -0.01 109.46 + 110. A(C 9,C 10,C 11) 113.84 0.000124 -0.03 113.81 + 111. A(H 37,C 10,H 38) 105.89 0.000020 0.01 105.90 + 112. A(C 11,C 10,H 38) 109.30 -0.000027 0.00 109.30 + 113. A(C 9,C 10,H 38) 109.29 -0.000031 0.01 109.30 + 114. A(C 11,C 10,H 37) 109.15 -0.000045 0.01 109.16 + 115. A(C 9,C 10,H 37) 109.07 -0.000047 0.01 109.08 + 116. A(C 10,C 11,C 12) 113.16 -0.000089 0.02 113.18 + 117. A(C 12,C 11,H 40) 109.38 0.000036 -0.00 109.38 + 118. A(C 10,C 11,H 40) 109.46 0.000029 -0.01 109.45 + 119. A(C 12,C 11,H 39) 109.29 0.000013 -0.00 109.29 + 120. A(C 10,C 11,H 39) 109.32 0.000033 -0.01 109.31 + 121. A(H 39,C 11,H 40) 105.98 -0.000017 -0.00 105.97 + 122. A(C 11,C 12,C 13) 113.71 0.000064 -0.02 113.69 + 123. A(H 41,C 12,H 42) 105.92 0.000011 0.00 105.92 + 124. A(C 13,C 12,H 42) 109.22 -0.000017 0.00 109.22 + 125. A(C 11,C 12,H 42) 109.15 -0.000027 0.01 109.15 + 126. A(C 13,C 12,H 41) 109.28 -0.000019 0.00 109.28 + 127. A(C 11,C 12,H 41) 109.27 -0.000015 0.01 109.27 + 128. A(C 12,C 13,C 14) 113.35 -0.000042 0.01 113.36 + 129. A(H 43,C 13,H 44) 105.94 -0.000008 -0.00 105.94 + 130. A(C 14,C 13,H 44) 109.24 0.000002 -0.00 109.24 + 131. A(C 12,C 13,H 44) 109.36 0.000023 -0.00 109.36 + 132. A(C 14,C 13,H 43) 109.26 0.000017 -0.00 109.26 + 133. A(C 12,C 13,H 43) 109.41 0.000009 -0.00 109.41 + 134. A(C 13,C 14,C 15) 113.12 0.000008 -0.00 113.12 + 135. A(H 45,C 14,H 46) 106.00 0.000002 0.00 106.00 + 136. A(C 15,C 14,H 46) 109.59 -0.000007 0.00 109.59 + 137. A(C 13,C 14,H 46) 109.18 0.000002 0.00 109.18 + 138. A(C 15,C 14,H 45) 109.57 0.000003 -0.00 109.57 + 139. A(C 13,C 14,H 45) 109.13 -0.000008 0.00 109.14 + 140. A(H 48,C 15,H 49) 107.67 0.000002 0.00 107.68 + 141. A(H 47,C 15,H 49) 107.50 0.000001 0.00 107.50 + 142. A(C 14,C 15,H 49) 111.07 -0.000001 0.00 111.08 + 143. A(H 47,C 15,H 48) 107.72 0.000003 -0.00 107.71 + 144. A(C 14,C 15,H 48) 111.60 -0.000007 -0.00 111.59 + 145. A(C 14,C 15,H 47) 111.10 0.000003 -0.00 111.09 + 146. D(H 20,C 1,C 0,H 16) -61.84 -0.000014 -0.03 -61.87 + 147. D(H 19,C 1,C 0,H 18) -57.50 0.000021 -0.05 -57.55 + 148. D(C 2,C 1,C 0,H 16) 60.12 -0.000004 -0.04 60.08 + 149. D(H 20,C 1,C 0,H 18) 58.42 0.000010 -0.05 58.37 + 150. D(H 19,C 1,C 0,H 16) -177.76 -0.000002 -0.04 -177.80 + 151. D(H 19,C 1,C 0,H 17) 62.65 0.000012 -0.05 62.60 + 152. D(H 20,C 1,C 0,H 17) 178.58 0.000000 -0.04 178.53 + 153. D(C 2,C 1,C 0,H 18) -179.62 0.000020 -0.06 -179.68 + 154. D(C 2,C 1,C 0,H 17) -59.46 0.000011 -0.05 -59.52 + 155. D(H 21,C 2,C 1,H 20) -179.29 0.000022 -0.02 -179.31 + 156. D(H 21,C 2,C 1,C 0) 58.45 -0.000005 -0.01 58.45 + 157. D(C 3,C 2,C 1,H 20) -57.39 -0.000001 -0.01 -57.40 + 158. D(C 3,C 2,C 1,C 0) -179.65 -0.000029 0.01 -179.64 + 159. D(H 22,C 2,C 1,C 0) -57.11 -0.000000 -0.01 -57.12 + 160. D(H 21,C 2,C 1,H 19) -63.90 -0.000004 -0.01 -63.91 + 161. D(H 22,C 2,C 1,H 20) 65.15 0.000027 -0.02 65.12 + 162. D(C 3,C 2,C 1,H 19) 57.99 -0.000028 0.00 58.00 + 163. D(H 22,C 2,C 1,H 19) -179.47 0.000001 -0.01 -179.48 + 164. D(H 24,C 3,C 2,H 21) 67.26 0.000023 -0.11 67.15 + 165. D(C 4,C 3,C 2,H 22) 61.27 0.000037 -0.12 61.15 + 166. D(H 23,C 3,C 2,H 21) -177.63 0.000006 -0.10 -177.74 + 167. D(H 23,C 3,C 2,C 1) 60.47 0.000016 -0.12 60.35 + 168. D(H 24,C 3,C 2,C 1) -54.64 0.000033 -0.12 -54.76 + 169. D(H 24,C 3,C 2,H 22) -176.57 0.000030 -0.11 -176.68 + 170. D(H 23,C 3,C 2,H 22) -61.46 0.000014 -0.10 -61.56 + 171. D(C 4,C 3,C 2,C 1) -176.80 0.000040 -0.13 -176.94 + 172. D(C 4,C 3,C 2,H 21) -54.90 0.000030 -0.12 -55.03 + 173. D(C 5,C 4,C 3,H 24) 173.87 -0.000047 0.04 173.91 + 174. D(H 25,C 4,C 3,C 2) 59.10 -0.000009 0.02 59.13 + 175. D(C 5,C 4,C 3,C 2) -64.08 -0.000062 0.05 -64.02 + 176. D(C 5,C 4,C 3,H 23) 58.67 -0.000018 0.03 58.70 + 177. D(H 26,C 4,C 3,H 24) 52.29 -0.000011 0.02 52.31 + 178. D(H 26,C 4,C 3,H 23) -62.91 0.000018 0.01 -62.90 + 179. D(H 26,C 4,C 3,C 2) 174.34 -0.000026 0.03 174.37 + 180. D(H 25,C 4,C 3,H 24) -62.95 0.000006 0.01 -62.94 + 181. D(H 25,C 4,C 3,H 23) -178.15 0.000035 0.00 -178.15 + 182. D(H 28,C 5,C 4,H 26) -171.63 0.000009 -0.10 -171.73 + 183. D(H 28,C 5,C 4,H 25) -56.50 -0.000008 -0.09 -56.59 + 184. D(H 28,C 5,C 4,C 3) 66.74 0.000025 -0.11 66.63 + 185. D(H 27,C 5,C 4,H 26) 72.25 -0.000012 -0.08 72.17 + 186. D(H 27,C 5,C 4,H 25) -172.62 -0.000029 -0.07 -172.69 + 187. D(H 27,C 5,C 4,C 3) -49.38 0.000004 -0.10 -49.47 + 188. D(C 6,C 5,C 4,H 26) -49.26 0.000031 -0.11 -49.37 + 189. D(C 6,C 5,C 4,H 25) 65.86 0.000015 -0.10 65.77 + 190. D(C 6,C 5,C 4,C 3) -170.89 0.000048 -0.12 -171.01 + 191. D(H 30,C 6,C 5,H 28) 65.05 0.000013 0.07 65.12 + 192. D(H 30,C 6,C 5,H 27) -179.34 0.000033 0.05 -179.29 + 193. D(H 30,C 6,C 5,C 4) -57.81 -0.000024 0.08 -57.73 + 194. D(H 29,C 6,C 5,H 28) -179.66 -0.000012 0.09 -179.57 + 195. D(H 29,C 6,C 5,H 27) -64.05 0.000009 0.07 -63.98 + 196. D(H 29,C 6,C 5,C 4) 57.47 -0.000049 0.10 57.58 + 197. D(C 7,C 6,C 5,H 28) -57.74 -0.000040 0.10 -57.64 + 198. D(C 7,C 6,C 5,H 27) 57.87 -0.000019 0.08 57.96 + 199. D(C 7,C 6,C 5,C 4) 179.40 -0.000077 0.11 179.51 + 200. D(H 32,C 7,C 6,H 29) 67.56 -0.000003 -0.08 67.49 + 201. D(H 32,C 7,C 6,C 5) -54.31 0.000016 -0.08 -54.39 + 202. D(H 31,C 7,C 6,H 30) -61.38 -0.000005 -0.07 -61.46 + 203. D(H 31,C 7,C 6,H 29) -176.71 0.000017 -0.09 -176.80 + 204. D(C 8,C 7,C 6,H 30) 61.12 0.000018 -0.08 61.04 + 205. D(H 31,C 7,C 6,C 5) 61.41 0.000036 -0.10 61.32 + 206. D(C 8,C 7,C 6,H 29) -54.21 0.000040 -0.10 -54.31 + 207. D(H 32,C 7,C 6,H 30) -177.11 -0.000025 -0.06 -177.17 + 208. D(C 8,C 7,C 6,C 5) -176.08 0.000059 -0.11 -176.19 + 209. D(H 34,C 8,C 7,H 32) -65.05 0.000009 0.07 -64.99 + 210. D(H 34,C 8,C 7,C 6) 56.75 -0.000040 0.09 56.84 + 211. D(H 33,C 8,C 7,H 32) 179.65 0.000032 0.05 179.70 + 212. D(H 33,C 8,C 7,H 31) 63.97 0.000011 0.06 64.03 + 213. D(H 33,C 8,C 7,C 6) -58.55 -0.000017 0.07 -58.47 + 214. D(C 9,C 8,C 7,H 32) 56.97 -0.000013 0.07 57.04 + 215. D(H 34,C 8,C 7,H 31) 179.26 -0.000012 0.08 179.34 + 216. D(C 9,C 8,C 7,H 31) -58.71 -0.000034 0.08 -58.63 + 217. D(C 9,C 8,C 7,C 6) 178.77 -0.000062 0.09 178.86 + 218. D(H 36,C 9,C 8,H 34) -178.20 0.000022 -0.06 -178.26 + 219. D(H 36,C 9,C 8,H 33) -62.87 -0.000002 -0.05 -62.91 + 220. D(H 36,C 9,C 8,C 7) 59.82 0.000037 -0.06 59.76 + 221. D(H 35,C 9,C 8,H 34) 66.09 0.000003 -0.05 66.04 + 222. D(H 35,C 9,C 8,H 33) -178.58 -0.000021 -0.03 -178.61 + 223. D(H 35,C 9,C 8,C 7) -55.89 0.000018 -0.05 -55.94 + 224. D(C 10,C 9,C 8,H 34) -55.83 0.000037 -0.06 -55.89 + 225. D(C 10,C 9,C 8,H 33) 59.50 0.000013 -0.04 59.45 + 226. D(C 10,C 9,C 8,C 7) -177.81 0.000052 -0.06 -177.87 + 227. D(H 38,C 10,C 9,H 36) 63.87 0.000005 0.06 63.94 + 228. D(H 38,C 10,C 9,H 35) 179.53 0.000020 0.05 179.58 + 229. D(H 38,C 10,C 9,C 8) -58.53 -0.000011 0.07 -58.47 + 230. D(H 37,C 10,C 9,H 36) 179.21 -0.000015 0.08 179.29 + 231. D(H 37,C 10,C 9,H 35) -65.13 0.000000 0.07 -65.06 + 232. D(H 37,C 10,C 9,C 8) 56.81 -0.000031 0.08 56.89 + 233. D(C 11,C 10,C 9,H 36) -58.63 -0.000024 0.07 -58.56 + 234. D(C 11,C 10,C 9,H 35) 57.02 -0.000008 0.06 57.08 + 235. D(C 11,C 10,C 9,C 8) 178.96 -0.000039 0.08 179.03 + 236. D(H 40,C 11,C 10,H 38) -63.73 -0.000000 -0.01 -63.75 + 237. D(H 40,C 11,C 10,H 37) -179.12 0.000016 -0.03 -179.14 + 238. D(H 40,C 11,C 10,C 9) 58.77 0.000025 -0.02 58.75 + 239. D(H 39,C 11,C 10,H 38) -179.40 -0.000015 -0.00 -179.41 + 240. D(H 39,C 11,C 10,H 37) 65.21 0.000002 -0.02 65.20 + 241. D(H 39,C 11,C 10,C 9) -56.90 0.000011 -0.01 -56.91 + 242. D(C 12,C 11,C 10,H 38) 58.54 0.000006 -0.01 58.53 + 243. D(C 12,C 11,C 10,H 37) -56.84 0.000022 -0.02 -56.87 + 244. D(C 12,C 11,C 10,C 9) -178.95 0.000032 -0.02 -178.97 + 245. D(H 42,C 12,C 11,H 40) 179.52 -0.000012 0.06 179.57 + 246. D(H 42,C 12,C 11,C 10) 57.20 -0.000014 0.05 57.26 + 247. D(H 41,C 12,C 11,H 40) 64.11 -0.000002 0.05 64.16 + 248. D(H 41,C 12,C 11,H 39) 179.73 0.000006 0.04 179.77 + 249. D(H 41,C 12,C 11,C 10) -58.20 -0.000004 0.04 -58.16 + 250. D(C 13,C 12,C 11,H 40) -58.26 -0.000010 0.05 -58.21 + 251. D(H 42,C 12,C 11,H 39) -64.87 -0.000005 0.05 -64.82 + 252. D(C 13,C 12,C 11,H 39) 57.35 -0.000003 0.04 57.39 + 253. D(C 13,C 12,C 11,C 10) 179.42 -0.000012 0.05 179.47 + 254. D(H 44,C 13,C 12,H 42) 64.79 0.000000 -0.00 64.79 + 255. D(H 44,C 13,C 12,H 41) -179.76 -0.000007 0.00 -179.76 + 256. D(H 44,C 13,C 12,C 11) -57.39 0.000004 -0.00 -57.39 + 257. D(H 43,C 13,C 12,H 42) -179.58 0.000009 -0.01 -179.59 + 258. D(H 43,C 13,C 12,H 41) -64.13 0.000002 -0.01 -64.14 + 259. D(H 43,C 13,C 12,C 11) 58.24 0.000012 -0.01 58.23 + 260. D(C 14,C 13,C 12,H 42) -57.37 0.000009 -0.01 -57.37 + 261. D(C 14,C 13,C 12,H 41) 58.09 0.000002 -0.00 58.08 + 262. D(C 14,C 13,C 12,C 11) -179.55 0.000012 -0.00 -179.55 + 263. D(H 46,C 14,C 13,H 44) 179.90 -0.000004 0.03 179.93 + 264. D(H 46,C 14,C 13,H 43) 64.42 -0.000005 0.03 64.45 + 265. D(H 46,C 14,C 13,C 12) -57.88 -0.000001 0.03 -57.85 + 266. D(H 45,C 14,C 13,H 44) -64.67 -0.000005 0.03 -64.64 + 267. D(H 45,C 14,C 13,H 43) 179.85 -0.000007 0.03 179.88 + 268. D(H 45,C 14,C 13,C 12) 57.56 -0.000002 0.03 57.58 + 269. D(C 15,C 14,C 13,H 44) 57.59 -0.000002 0.03 57.61 + 270. D(C 15,C 14,C 13,H 43) -57.89 -0.000003 0.03 -57.86 + 271. D(C 15,C 14,C 13,C 12) 179.81 0.000002 0.03 179.84 + 272. D(H 47,C 15,C 14,C 13) 59.76 0.000000 0.01 59.77 + 273. D(H 49,C 15,C 14,H 45) 62.16 -0.000005 0.01 62.17 + 274. D(H 49,C 15,C 14,C 13) -59.85 -0.000003 0.01 -59.84 + 275. D(H 48,C 15,C 14,H 46) 57.91 -0.000003 0.01 57.92 + 276. D(H 48,C 15,C 14,H 45) -58.00 -0.000002 0.01 -57.99 + 277. D(H 48,C 15,C 14,C 13) 179.99 0.000000 0.01 180.00 + 278. D(H 47,C 15,C 14,H 46) -62.32 -0.000003 0.01 -62.31 + 279. D(H 49,C 15,C 14,H 46) 178.07 -0.000006 0.01 178.09 + 280. D(H 47,C 15,C 14,H 45) -178.23 -0.000002 0.01 -178.22 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 8.364438 2.014734 -0.127843 + C 7.811224 0.696014 0.395028 + C 6.432105 0.363127 -0.162677 + C 5.881233 -0.953973 0.371895 + C 4.533866 -1.369480 -0.212288 + C 3.380932 -0.425153 0.114986 + C 2.024959 -0.984583 -0.297512 + C 0.853383 -0.066945 0.028236 + C -0.498752 -0.684037 -0.307880 + C -1.685850 0.206556 0.035547 + C -3.029477 -0.448582 -0.260113 + C -4.228829 0.418997 0.098995 + C -5.564548 -0.259470 -0.179172 + C -6.772156 0.593062 0.187695 + C -8.103861 -0.096969 -0.083417 + C -9.307203 0.758474 0.288920 + H 7.709826 2.848826 0.136639 + H 8.452848 1.999183 -1.217059 + H 9.353746 2.225807 0.282214 + H 8.504239 -0.116250 0.151040 + H 7.757160 0.727927 1.488496 + H 6.483800 0.317860 -1.257449 + H 5.744714 1.181899 0.075302 + H 5.793445 -0.889013 1.463005 + H 6.612132 -1.745522 0.174623 + H 4.623270 -1.468506 -1.300519 + H 4.283396 -2.368080 0.161296 + H 3.374614 -0.224093 1.193287 + H 3.536035 0.542687 -0.373028 + H 1.872158 -1.949647 0.200030 + H 2.031106 -1.198996 -1.372665 + H 0.968317 0.880681 -0.510558 + H 0.878691 0.186939 1.094555 + H -0.529096 -0.934080 -1.374894 + H -0.598977 -1.636239 0.226281 + H -1.640944 0.476341 1.097252 + H -1.609263 1.149082 -0.518900 + H -3.094246 -1.396286 0.287284 + H -3.078117 -0.711915 -1.323252 + H -4.174833 0.691262 1.159603 + H -4.176910 1.362022 -0.457582 + H -5.619939 -0.527874 -1.240723 + H -5.609386 -1.205524 0.373035 + H -6.734143 1.537181 -0.368552 + H -6.715783 0.865865 1.248184 + H -8.138781 -1.040556 0.471431 + H -8.159528 -0.367765 -1.143204 + H -9.313867 1.694609 -0.274962 + H -10.246369 0.241176 0.084880 + H -9.293556 1.014812 1.351173 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 15.806497 3.807296 -0.241589 + 1 C 6.0000 0 12.011 14.761073 1.315275 0.746495 + 2 C 6.0000 0 12.011 12.154916 0.686211 -0.307414 + 3 C 6.0000 0 12.011 11.113920 -1.802748 0.702780 + 4 C 6.0000 0 12.011 8.567765 -2.587941 -0.401167 + 5 C 6.0000 0 12.011 6.389036 -0.803422 0.217293 + 6 C 6.0000 0 12.011 3.826618 -1.860591 -0.562217 + 7 C 6.0000 0 12.011 1.612660 -0.126508 0.053358 + 8 C 6.0000 0 12.011 -0.942505 -1.292642 -0.581809 + 9 C 6.0000 0 12.011 -3.185795 0.390334 0.067174 + 10 C 6.0000 0 12.011 -5.724882 -0.847696 -0.491543 + 11 C 6.0000 0 12.011 -7.991329 0.791790 0.187074 + 12 C 6.0000 0 12.011 -10.515473 -0.490326 -0.338586 + 13 C 6.0000 0 12.011 -12.797519 1.120724 0.354691 + 14 C 6.0000 0 12.011 -15.314078 -0.183244 -0.157636 + 15 C 6.0000 0 12.011 -17.588065 1.433308 0.545980 + 16 H 1.0000 0 1.008 14.569459 5.383502 0.258211 + 17 H 1.0000 0 1.008 15.973568 3.777908 -2.299908 + 18 H 1.0000 0 1.008 17.676019 4.206166 0.533307 + 19 H 1.0000 0 1.008 16.070683 -0.219681 0.285424 + 20 H 1.0000 0 1.008 14.658908 1.375582 2.812850 + 21 H 1.0000 0 1.008 12.252607 0.600668 -2.376235 + 22 H 1.0000 0 1.008 10.855936 2.233465 0.142301 + 23 H 1.0000 0 1.008 10.948024 -1.679991 2.764678 + 24 H 1.0000 0 1.008 12.495119 -3.298559 0.329989 + 25 H 1.0000 0 1.008 8.736714 -2.775075 -2.457625 + 26 H 1.0000 0 1.008 8.094446 -4.475023 0.304805 + 27 H 1.0000 0 1.008 6.377097 -0.423475 2.254985 + 28 H 1.0000 0 1.008 6.682139 1.025530 -0.704920 + 29 H 1.0000 0 1.008 3.537867 -3.684299 0.378001 + 30 H 1.0000 0 1.008 3.838234 -2.265774 -2.593961 + 31 H 1.0000 0 1.008 1.829854 1.664245 -0.964815 + 32 H 1.0000 0 1.008 1.660486 0.353264 2.068409 + 33 H 1.0000 0 1.008 -0.999847 -1.765156 -2.598174 + 34 H 1.0000 0 1.008 -1.131902 -3.092043 0.427610 + 35 H 1.0000 0 1.008 -3.100934 0.900154 2.073506 + 36 H 1.0000 0 1.008 -3.041067 2.171450 -0.980579 + 37 H 1.0000 0 1.008 -5.847277 -2.638599 0.542888 + 38 H 1.0000 0 1.008 -5.816799 -1.345324 -2.500584 + 39 H 1.0000 0 1.008 -7.889291 1.306296 2.191332 + 40 H 1.0000 0 1.008 -7.893216 2.573848 -0.864705 + 41 H 1.0000 0 1.008 -10.620145 -0.997536 -2.344626 + 42 H 1.0000 0 1.008 -10.600203 -2.278110 0.704935 + 43 H 1.0000 0 1.008 -12.725685 2.904851 -0.696462 + 44 H 1.0000 0 1.008 -12.690990 1.636248 2.358726 + 45 H 1.0000 0 1.008 -15.380066 -1.966365 0.890876 + 46 H 1.0000 0 1.008 -15.419274 -0.694976 -2.160343 + 47 H 1.0000 0 1.008 -17.600658 3.202348 -0.519604 + 48 H 1.0000 0 1.008 -19.362831 0.455756 0.160400 + 49 H 1.0000 0 1.008 -17.562275 1.917718 2.553346 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.522650900026 0.00000000 0.00000000 + C 2 1 0 1.524406984094 113.09075336 0.00000000 + C 3 2 1 1.524460287948 112.78614342 180.35630035 + C 4 3 2 1.526209169436 114.83488917 183.06184493 + C 5 4 3 1.525817243560 114.61253214 295.97620288 + C 6 5 4 1.523738664384 112.77618677 188.98761615 + C 7 6 5 1.523404621771 113.91237207 179.51160976 + C 8 7 6 1.523825799779 113.03564088 183.80910242 + C 9 8 7 1.523252754952 113.89201304 178.86478830 + C 10 9 8 1.523795877580 113.08266853 182.12778710 + C 11 10 9 1.523186495924 113.80770440 179.03478826 + C 12 11 10 1.523758627755 113.17732485 181.03052199 + C 13 12 11 1.523061131112 113.69268686 179.47007836 + C 14 13 12 1.524166084433 113.35978381 180.45111941 + C 15 14 13 1.522645655120 113.12010239 179.83702341 + H 1 2 3 1.092784486685 111.11822525 60.07952497 + H 1 2 3 1.092908114380 111.05734282 300.48078035 + H 1 2 3 1.091526431048 111.57812891 180.32298626 + H 2 1 3 1.095250132005 109.62776482 122.12407629 + H 2 1 3 1.095268623800 109.60476653 238.05144918 + H 3 2 1 1.096926980603 109.36028326 58.44913112 + H 3 2 1 1.095228877573 108.96927982 302.88220206 + H 4 3 2 1.096561516911 109.06660783 60.35117113 + H 4 3 2 1.095298985048 108.66818505 305.23880621 + H 5 4 3 1.096378214462 109.42202250 59.12965537 + H 5 4 3 1.095218392055 108.63643131 174.37441787 + H 6 5 4 1.096903277998 109.18675292 310.52845446 + H 6 5 4 1.094955944934 110.14621708 66.63164680 + H 7 6 5 1.096469535638 108.92409350 57.57591699 + H 7 6 5 1.096341397593 109.40819166 302.26689673 + H 8 7 6 1.096131103631 109.57294334 61.31525146 + H 8 7 6 1.096418734411 109.24984404 305.60575094 + H 9 8 7 1.096340174510 109.36549466 301.52532725 + H 9 8 7 1.096386074513 108.98715030 56.83992038 + H 10 9 8 1.096365775770 109.28567543 304.06225821 + H 10 9 8 1.096189598373 109.52537152 59.75990529 + H 11 10 9 1.096349884711 109.07836287 56.88823025 + H 11 10 9 1.096345774599 109.30152506 301.53289374 + H 12 11 10 1.096326989831 109.31435934 303.09284895 + H 12 11 10 1.096252484356 109.44969284 58.75280304 + H 13 12 11 1.096357029668 109.27184925 301.84335676 + H 13 12 11 1.096340458473 109.15497764 57.25660847 + H 14 13 12 1.096456245724 109.40798096 58.23278864 + H 14 13 12 1.096466113977 109.35822005 302.61118480 + H 15 14 13 1.095186162342 109.13535664 57.58439287 + H 15 14 13 1.095252652703 109.17525047 302.14920412 + H 16 15 14 1.092866707466 111.09343952 59.77010392 + H 16 15 14 1.091449565078 111.59496257 179.99774907 + H 16 15 14 1.092829271176 111.07582857 300.16387928 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.877393198618 0.00000000 0.00000000 + C 2 1 0 2.880711716574 113.09075336 0.00000000 + C 3 2 1 2.880812446260 112.78614342 180.35630035 + C 4 3 2 2.884117353314 114.83488917 183.06184493 + C 5 4 3 2.883376720743 114.61253214 295.97620288 + C 6 5 4 2.879448775353 112.77618677 188.98761615 + C 7 6 5 2.878817526298 113.91237207 179.51160976 + C 8 7 6 2.879613437386 113.03564088 183.80910242 + C 9 8 7 2.878530539599 113.89201304 178.86478830 + C 10 9 8 2.879556892625 113.08266853 182.12778710 + C 11 10 9 2.878405328183 113.80770440 179.03478826 + C 12 11 10 2.879486500656 113.17732485 181.03052199 + C 13 12 11 2.878168423022 113.69268686 179.47007836 + C 14 13 12 2.880256482190 113.35978381 180.45111941 + C 15 14 13 2.877383287182 113.12010239 179.83702341 + H 1 2 3 2.065063403232 111.11822525 60.07952497 + H 1 2 3 2.065297025718 111.05734282 300.48078035 + H 1 2 3 2.062686022617 111.57812891 180.32298626 + H 2 1 3 2.069722797630 109.62776482 122.12407629 + H 2 1 3 2.069757742059 109.60476653 238.05144918 + H 3 2 1 2.072891582249 109.36028326 58.44913112 + H 3 2 1 2.069682632576 108.96927982 302.88220206 + H 4 3 2 2.072200955960 109.06660783 60.35117113 + H 4 3 2 2.069815116503 108.66818505 305.23880621 + H 5 4 3 2.071854564531 109.42202250 59.12965537 + H 5 4 3 2.069662817818 108.63643131 174.37441787 + H 6 5 4 2.072846790817 109.18675292 310.52845446 + H 6 5 4 2.069166864635 110.14621708 66.63164680 + H 7 6 5 2.072027136543 108.92409350 57.57591699 + H 7 6 5 2.071784990732 109.40819166 302.26689673 + H 8 7 6 2.071387592736 109.57294334 61.31525146 + H 8 7 6 2.071931136137 109.24984404 305.60575094 + H 9 8 7 2.071782679438 109.36549466 301.52532725 + H 9 8 7 2.071869417874 108.98715030 56.83992038 + H 10 9 8 2.071831058809 109.28567543 304.06225821 + H 10 9 8 2.071498131778 109.52537152 59.75990529 + H 11 10 9 2.071801029059 109.07836287 56.88823025 + H 11 10 9 2.071793262074 109.30152506 301.53289374 + H 12 11 10 2.071757764007 109.31435934 303.09284895 + H 12 11 10 2.071616969064 109.44969284 58.75280304 + H 13 12 11 2.071814531071 109.27184925 301.84335676 + H 13 12 11 2.071783216052 109.15497764 57.25660847 + H 14 13 12 2.072002022247 109.40798096 58.23278864 + H 14 13 12 2.072020670540 109.35822005 302.61118480 + H 15 14 13 2.069601912486 109.13535664 57.58439287 + H 15 14 13 2.069727561060 109.17525047 302.14920412 + H 16 15 14 2.065218777991 111.09343952 59.77010392 + H 16 15 14 2.062540766984 111.59496257 179.99774907 + H 16 15 14 2.065148033655 111.07582857 300.16387928 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} + Group 2 Type H : 5s1p contracted to 3s1p pattern {311/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 +Atom 30H basis set group => 2 +Atom 31H basis set group => 2 +Atom 32H basis set group => 2 +Atom 33H basis set group => 2 +Atom 34H basis set group => 2 +Atom 35H basis set group => 2 +Atom 36H basis set group => 2 +Atom 37H basis set group => 2 +Atom 38H basis set group => 2 +Atom 39H basis set group => 2 +Atom 40H basis set group => 2 +Atom 41H basis set group => 2 +Atom 42H basis set group => 2 +Atom 43H basis set group => 2 +Atom 44H basis set group => 2 +Atom 45H basis set group => 2 +Atom 46H basis set group => 2 +Atom 47H basis set group => 2 +Atom 48H basis set group => 2 +Atom 49H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12C basis set group => 1 +Atom 13C basis set group => 1 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H basis set group => 2 +Atom 26H basis set group => 2 +Atom 27H basis set group => 2 +Atom 28H basis set group => 2 +Atom 29H basis set group => 2 +Atom 30H basis set group => 2 +Atom 31H basis set group => 2 +Atom 32H basis set group => 2 +Atom 33H basis set group => 2 +Atom 34H basis set group => 2 +Atom 35H basis set group => 2 +Atom 36H basis set group => 2 +Atom 37H basis set group => 2 +Atom 38H basis set group => 2 +Atom 39H basis set group => 2 +Atom 40H basis set group => 2 +Atom 41H basis set group => 2 +Atom 42H basis set group => 2 +Atom 43H basis set group => 2 +Atom 44H basis set group => 2 +Atom 45H basis set group => 2 +Atom 46H basis set group => 2 +Atom 47H basis set group => 2 +Atom 48H basis set group => 2 +Atom 49H basis set group => 2 + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file input.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 50 +Number of basis functions ... 700 +Number of shells ... 312 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... Long Range + Mu parameter ... 0.250000 + Scaling (regular/separated) ... 0.195728 0.804272 +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 1158 + # of shells in Aux-J ... 410 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 312 +Organizing shell pair data ... done ( 0.3 sec) +Shell pair information +Total number of shell pairs ... 48828 +Shell pairs after pre-screening ... 26276 +Total number of primitive shell pairs ... 138004 +Primitive shell pairs kept ... 52706 + la=0 lb=0: 9080 shell pairs + la=1 lb=0: 8137 shell pairs + la=1 lb=1: 1862 shell pairs + la=2 lb=0: 3085 shell pairs + la=2 lb=1: 1391 shell pairs + la=2 lb=2: 279 shell pairs + la=3 lb=0: 1468 shell pairs + la=3 lb=1: 654 shell pairs + la=3 lb=2: 250 shell pairs + la=3 lb=3: 70 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1017.853283719760 Eh + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 41.0 MB + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... WB97X-D3 + Correlation Functional Correlation .... WB97X-D3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.195728 + Scaling of DF-GGA-X ScalDFX .... 0.000000 + Scaling of DF-GGA-C ScalDFC .... 1.000000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on + Amount of maximum screened exact exchange .... 0.804272 + Range separation parameter mu (erf(mu*r12)/r12) .... 0.250000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 1158 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... input + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 130 + Basis Dimension Dim .... 700 + Nuclear Repulsion ENuc .... 1017.8532837198 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 999 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.553e-05 +Time for diagonalization ... 0.074 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.042 sec +Total time needed ... 0.118 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: input.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 203802 +Total number of batches ... 3206 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4076 +Time for grid setup = 0.985 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 26131 +Total number of batches ... 442 +Average number of points per batch ... 59 +Average number of grid points per atom ... 523 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 53554 +Total number of batches ... 865 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1071 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 116038 +Total number of batches ... 1842 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2321 +UseSFitting ... on + +Time for X-Grid setup = 0.927 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -630.26695610 -630.2669561025 0.000321 0.000321 0.000790 0.000012 + *** Restarting incremental Fock matrix formation *** + 1 -630.26700755 -0.0000514473 0.000126 0.000151 0.000214 0.000005 + 2 -630.26701505 -0.0000074984 0.000033 0.000084 0.000120 0.000002 + 3 -630.26701566 -0.0000006149 0.000005 0.000011 0.000033 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Old exchange energy = -32.493445858 Eh +New exchange energy = -32.493458643 Eh +Exchange energy change after final integration = -0.000012785 Eh +Total energy after final integration = -630.267028455 Eh +Final COS-X integration done in = 14.290 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -630.26702845 Eh -17150.43776 eV + +Components: +Nuclear Repulsion : 1017.85328372 Eh 27697.19595 eV +Electronic Energy : -1648.12031217 Eh -44847.63370 eV +One Electron Energy: -2866.80399963 Eh -78009.70277 eV +Two Electron Energy: 1218.68368746 Eh 33162.06906 eV +Max COSX asymmetry : 0.00000090 Eh 0.00002 eV + +Virial components: +Potential Energy : -1257.14598040 Eh -34208.68126 eV +Kinetic Energy : 626.87895194 Eh 17058.24351 eV +Virial Ratio : 2.00540467 + + +DFT components: +N(Alpha) : 64.999951122227 electrons +N(Beta) : 64.999951122227 electrons +N(Total) : 129.999902244454 electrons +E(XC) : -67.186258918020 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4763e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1102e-15 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1073e-17 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.9335e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7494e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (input.en.tmp) **** + **** THE GBW FILE WAS UPDATED (input.gbw) **** + **** DENSITY input.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.265114 -279.3279 + 1 2.0000 -10.265020 -279.3254 + 2 2.0000 -10.263273 -279.2779 + 3 2.0000 -10.263141 -279.2743 + 4 2.0000 -10.263061 -279.2721 + 5 2.0000 -10.263058 -279.2720 + 6 2.0000 -10.263021 -279.2710 + 7 2.0000 -10.262969 -279.2696 + 8 2.0000 -10.262885 -279.2673 + 9 2.0000 -10.262838 -279.2660 + 10 2.0000 -10.262773 -279.2643 + 11 2.0000 -10.262700 -279.2623 + 12 2.0000 -10.262518 -279.2573 + 13 2.0000 -10.262430 -279.2549 + 14 2.0000 -10.258364 -279.1443 + 15 2.0000 -10.258262 -279.1415 + 16 2.0000 -0.935821 -25.4650 + 17 2.0000 -0.928932 -25.2775 + 18 2.0000 -0.916883 -24.9497 + 19 2.0000 -0.900355 -24.4999 + 20 2.0000 -0.880066 -23.9478 + 21 2.0000 -0.855656 -23.2836 + 22 2.0000 -0.826867 -22.5002 + 23 2.0000 -0.796098 -21.6629 + 24 2.0000 -0.765899 -20.8412 + 25 2.0000 -0.733202 -19.9514 + 26 2.0000 -0.701632 -19.0924 + 27 2.0000 -0.692592 -18.8464 + 28 2.0000 -0.687300 -18.7024 + 29 2.0000 -0.680253 -18.5106 + 30 2.0000 -0.678926 -18.4745 + 31 2.0000 -0.669293 -18.2124 + 32 2.0000 -0.592218 -16.1151 + 33 2.0000 -0.582384 -15.8475 + 34 2.0000 -0.574894 -15.6436 + 35 2.0000 -0.563251 -15.3268 + 36 2.0000 -0.544222 -14.8090 + 37 2.0000 -0.536303 -14.5935 + 38 2.0000 -0.533666 -14.5218 + 39 2.0000 -0.524522 -14.2730 + 40 2.0000 -0.522691 -14.2231 + 41 2.0000 -0.511242 -13.9116 + 42 2.0000 -0.505965 -13.7680 + 43 2.0000 -0.500894 -13.6300 + 44 2.0000 -0.486470 -13.2375 + 45 2.0000 -0.483610 -13.1597 + 46 2.0000 -0.473955 -12.8970 + 47 2.0000 -0.464011 -12.6264 + 48 2.0000 -0.458679 -12.4813 + 49 2.0000 -0.448810 -12.2127 + 50 2.0000 -0.444533 -12.0964 + 51 2.0000 -0.435492 -11.8503 + 52 2.0000 -0.429575 -11.6893 + 53 2.0000 -0.425421 -11.5763 + 54 2.0000 -0.422564 -11.4985 + 55 2.0000 -0.416727 -11.3397 + 56 2.0000 -0.415465 -11.3054 + 57 2.0000 -0.413168 -11.2429 + 58 2.0000 -0.411214 -11.1897 + 59 2.0000 -0.409242 -11.1360 + 60 2.0000 -0.408429 -11.1139 + 61 2.0000 -0.407655 -11.0929 + 62 2.0000 -0.402054 -10.9404 + 63 2.0000 -0.397998 -10.8301 + 64 2.0000 -0.377805 -10.2806 + 65 0.0000 0.111893 3.0448 + 66 0.0000 0.116405 3.1675 + 67 0.0000 0.120923 3.2905 + 68 0.0000 0.128758 3.5037 + 69 0.0000 0.133749 3.6395 + 70 0.0000 0.136776 3.7219 + 71 0.0000 0.139970 3.8088 + 72 0.0000 0.143735 3.9112 + 73 0.0000 0.144822 3.9408 + 74 0.0000 0.153113 4.1664 + 75 0.0000 0.159088 4.3290 + 76 0.0000 0.160351 4.3634 + 77 0.0000 0.169894 4.6231 + 78 0.0000 0.178279 4.8512 + 79 0.0000 0.179775 4.8919 + 80 0.0000 0.189998 5.1701 + 81 0.0000 0.196244 5.3401 + 82 0.0000 0.198638 5.4052 + 83 0.0000 0.200640 5.4597 + 84 0.0000 0.202425 5.5083 + 85 0.0000 0.205184 5.5833 + 86 0.0000 0.206666 5.6237 + 87 0.0000 0.212097 5.7714 + 88 0.0000 0.216392 5.8883 + 89 0.0000 0.219172 5.9640 + 90 0.0000 0.221544 6.0285 + 91 0.0000 0.221775 6.0348 + 92 0.0000 0.227054 6.1785 + 93 0.0000 0.229207 6.2370 + 94 0.0000 0.231151 6.2899 + 95 0.0000 0.232987 6.3399 + 96 0.0000 0.240056 6.5323 + 97 0.0000 0.244690 6.6584 + 98 0.0000 0.247653 6.7390 + 99 0.0000 0.252187 6.8624 + 100 0.0000 0.256353 6.9757 + 101 0.0000 0.261160 7.1065 + 102 0.0000 0.262788 7.1508 + 103 0.0000 0.272144 7.4054 + 104 0.0000 0.273361 7.4385 + 105 0.0000 0.279959 7.6181 + 106 0.0000 0.283315 7.7094 + 107 0.0000 0.292432 7.9575 + 108 0.0000 0.294082 8.0024 + 109 0.0000 0.303521 8.2592 + 110 0.0000 0.308505 8.3948 + 111 0.0000 0.312352 8.4995 + 112 0.0000 0.315723 8.5913 + 113 0.0000 0.328938 8.9508 + 114 0.0000 0.330659 8.9977 + 115 0.0000 0.339133 9.2283 + 116 0.0000 0.349402 9.5077 + 117 0.0000 0.355446 9.6722 + 118 0.0000 0.358142 9.7455 + 119 0.0000 0.373678 10.1683 + 120 0.0000 0.374723 10.1967 + 121 0.0000 0.375954 10.2302 + 122 0.0000 0.381815 10.3897 + 123 0.0000 0.385305 10.4847 + 124 0.0000 0.386902 10.5281 + 125 0.0000 0.388514 10.5720 + 126 0.0000 0.391264 10.6468 + 127 0.0000 0.391760 10.6603 + 128 0.0000 0.394252 10.7281 + 129 0.0000 0.401066 10.9136 + 130 0.0000 0.404841 11.0163 + 131 0.0000 0.406195 11.0531 + 132 0.0000 0.412112 11.2141 + 133 0.0000 0.417654 11.3649 + 134 0.0000 0.427186 11.6243 + 135 0.0000 0.428112 11.6495 + 136 0.0000 0.434091 11.8122 + 137 0.0000 0.439708 11.9651 + 138 0.0000 0.445033 12.1100 + 139 0.0000 0.455581 12.3970 + 140 0.0000 0.462590 12.5877 + 141 0.0000 0.471693 12.8354 + 142 0.0000 0.478432 13.0188 + 143 0.0000 0.482881 13.1398 + 144 0.0000 0.483919 13.1681 + 145 0.0000 0.489370 13.3164 + 146 0.0000 0.493173 13.4199 + 147 0.0000 0.497773 13.5451 + 148 0.0000 0.503954 13.7133 + 149 0.0000 0.504703 13.7337 + 150 0.0000 0.509874 13.8744 + 151 0.0000 0.514840 14.0095 + 152 0.0000 0.520239 14.1564 + 153 0.0000 0.522510 14.2182 + 154 0.0000 0.530855 14.4453 + 155 0.0000 0.532319 14.4851 + 156 0.0000 0.533007 14.5039 + 157 0.0000 0.536284 14.5930 + 158 0.0000 0.538208 14.6454 + 159 0.0000 0.543536 14.7904 + 160 0.0000 0.546481 14.8705 + 161 0.0000 0.550212 14.9720 + 162 0.0000 0.551698 15.0125 + 163 0.0000 0.552698 15.0397 + 164 0.0000 0.556097 15.1322 + 165 0.0000 0.561728 15.2854 + 166 0.0000 0.564237 15.3537 + 167 0.0000 0.569393 15.4940 + 168 0.0000 0.570759 15.5311 + 169 0.0000 0.573855 15.6154 + 170 0.0000 0.577556 15.7161 + 171 0.0000 0.579517 15.7695 + 172 0.0000 0.580820 15.8049 + 173 0.0000 0.585983 15.9454 + 174 0.0000 0.587281 15.9807 + 175 0.0000 0.589050 16.0289 + 176 0.0000 0.591794 16.1035 + 177 0.0000 0.595857 16.2141 + 178 0.0000 0.601656 16.3719 + 179 0.0000 0.608858 16.5679 + 180 0.0000 0.612392 16.6640 + 181 0.0000 0.615203 16.7405 + 182 0.0000 0.617409 16.8006 + 183 0.0000 0.619277 16.8514 + 184 0.0000 0.622725 16.9452 + 185 0.0000 0.623146 16.9567 + 186 0.0000 0.631145 17.1743 + 187 0.0000 0.641202 17.4480 + 188 0.0000 0.652683 17.7604 + 189 0.0000 0.666089 18.1252 + 190 0.0000 0.673352 18.3228 + 191 0.0000 0.679711 18.4959 + 192 0.0000 0.689623 18.7656 + 193 0.0000 0.694120 18.8880 + 194 0.0000 0.698758 19.0142 + 195 0.0000 0.701901 19.0997 + 196 0.0000 0.709394 19.3036 + 197 0.0000 0.710192 19.3253 + 198 0.0000 0.719119 19.5682 + 199 0.0000 0.733244 19.9526 + 200 0.0000 0.737774 20.0759 + 201 0.0000 0.754452 20.5297 + 202 0.0000 0.758701 20.6453 + 203 0.0000 0.765276 20.8242 + 204 0.0000 0.775948 21.1146 + 205 0.0000 0.790273 21.5044 + 206 0.0000 0.804176 21.8827 + 207 0.0000 0.815815 22.1995 + 208 0.0000 0.825862 22.4728 + 209 0.0000 0.841998 22.9119 + 210 0.0000 0.851159 23.1612 + 211 0.0000 0.870149 23.6780 + 212 0.0000 0.880521 23.9602 + 213 0.0000 0.884076 24.0569 + 214 0.0000 0.898245 24.4425 + 215 0.0000 0.907219 24.6867 + 216 0.0000 0.913191 24.8492 + 217 0.0000 0.920457 25.0469 + 218 0.0000 0.921318 25.0703 + 219 0.0000 0.926010 25.1980 + 220 0.0000 0.926508 25.2116 + 221 0.0000 0.930947 25.3324 + 222 0.0000 0.932908 25.3857 + 223 0.0000 0.935727 25.4624 + 224 0.0000 0.938297 25.5324 + 225 0.0000 0.945576 25.7304 + 226 0.0000 0.950950 25.8767 + 227 0.0000 0.957122 26.0446 + 228 0.0000 0.960990 26.1499 + 229 0.0000 0.963439 26.2165 + 230 0.0000 0.966496 26.2997 + 231 0.0000 0.971000 26.4223 + 232 0.0000 0.973517 26.4907 + 233 0.0000 0.984357 26.7857 + 234 0.0000 0.990437 26.9512 + 235 0.0000 0.995175 27.0801 + 236 0.0000 0.999724 27.2039 + 237 0.0000 1.013487 27.5784 + 238 0.0000 1.035891 28.1880 + 239 0.0000 1.039240 28.2792 + 240 0.0000 1.054136 28.6845 + 241 0.0000 1.063303 28.9339 + 242 0.0000 1.094420 29.7807 + 243 0.0000 1.100210 29.9382 + 244 0.0000 1.108670 30.1685 + 245 0.0000 1.110470 30.2174 + 246 0.0000 1.124147 30.5896 + 247 0.0000 1.135414 30.8962 + 248 0.0000 1.144458 31.1423 + 249 0.0000 1.147502 31.2251 + 250 0.0000 1.159210 31.5437 + 251 0.0000 1.167753 31.7762 + 252 0.0000 1.177388 32.0383 + 253 0.0000 1.182631 32.1810 + 254 0.0000 1.184723 32.2380 + 255 0.0000 1.191931 32.4341 + 256 0.0000 1.195827 32.5401 + 257 0.0000 1.201482 32.6940 + 258 0.0000 1.202277 32.7156 + 259 0.0000 1.206929 32.8422 + 260 0.0000 1.210553 32.9408 + 261 0.0000 1.215356 33.0715 + 262 0.0000 1.220793 33.2195 + 263 0.0000 1.231303 33.5055 + 264 0.0000 1.236797 33.6550 + 265 0.0000 1.238780 33.7089 + 266 0.0000 1.242811 33.8186 + 267 0.0000 1.254496 34.1366 + 268 0.0000 1.268424 34.5156 + 269 0.0000 1.276900 34.7462 + 270 0.0000 1.291923 35.1550 + 271 0.0000 1.309530 35.6341 + 272 0.0000 1.315317 35.7916 + 273 0.0000 1.323258 36.0077 + 274 0.0000 1.343531 36.5593 + 275 0.0000 1.355044 36.8726 + 276 0.0000 1.362735 37.0819 + 277 0.0000 1.370853 37.3028 + 278 0.0000 1.379454 37.5368 + 279 0.0000 1.391249 37.8578 + 280 0.0000 1.406665 38.2773 + 281 0.0000 1.412347 38.4319 + 282 0.0000 1.420166 38.6447 + 283 0.0000 1.425422 38.7877 + 284 0.0000 1.429203 38.8906 + 285 0.0000 1.434166 39.0256 + 286 0.0000 1.444573 39.3088 + 287 0.0000 1.446759 39.3683 + 288 0.0000 1.459217 39.7073 + 289 0.0000 1.463333 39.8193 + 290 0.0000 1.470067 40.0026 + 291 0.0000 1.515618 41.2421 + 292 0.0000 1.549684 42.1691 + 293 0.0000 1.581653 43.0390 + 294 0.0000 1.590235 43.2725 + 295 0.0000 1.608277 43.7634 + 296 0.0000 1.612227 43.8709 + 297 0.0000 1.622812 44.1590 + 298 0.0000 1.629989 44.3542 + 299 0.0000 1.632003 44.4091 + 300 0.0000 1.635291 44.4985 + 301 0.0000 1.638184 44.5773 + 302 0.0000 1.640857 44.6500 + 303 0.0000 1.648151 44.8485 + 304 0.0000 1.654589 45.0237 + 305 0.0000 1.658628 45.1336 + 306 0.0000 1.662460 45.2378 + 307 0.0000 1.668159 45.3929 + 308 0.0000 1.670901 45.4675 + 309 0.0000 1.676572 45.6218 + 310 0.0000 1.681293 45.7503 + 311 0.0000 1.684763 45.8447 + 312 0.0000 1.685031 45.8520 + 313 0.0000 1.690377 45.9975 + 314 0.0000 1.696560 46.1657 + 315 0.0000 1.698667 46.2231 + 316 0.0000 1.706125 46.4260 + 317 0.0000 1.717464 46.7346 + 318 0.0000 1.720395 46.8143 + 319 0.0000 1.725504 46.9533 + 320 0.0000 1.733936 47.1828 + 321 0.0000 1.737171 47.2708 + 322 0.0000 1.743682 47.4480 + 323 0.0000 1.746795 47.5327 + 324 0.0000 1.760573 47.9076 + 325 0.0000 1.772178 48.2234 + 326 0.0000 1.792693 48.7817 + 327 0.0000 1.795492 48.8578 + 328 0.0000 1.824539 49.6482 + 329 0.0000 1.832059 49.8529 + 330 0.0000 1.843911 50.1754 + 331 0.0000 1.846182 50.2372 + 332 0.0000 1.858787 50.5802 + 333 0.0000 1.867624 50.8206 + 334 0.0000 1.886866 51.3442 + 335 0.0000 1.904118 51.8137 + 336 0.0000 1.926270 52.4165 + 337 0.0000 1.927939 52.4619 + 338 0.0000 1.931699 52.5642 + 339 0.0000 1.945890 52.9504 + 340 0.0000 1.946866 52.9769 + 341 0.0000 1.952758 53.1372 + 342 0.0000 1.956130 53.2290 + 343 0.0000 1.960893 53.3586 + 344 0.0000 1.961681 53.3800 + 345 0.0000 1.964265 53.4504 + 346 0.0000 1.968282 53.5597 + 347 0.0000 1.970130 53.6100 + 348 0.0000 1.975069 53.7443 + 349 0.0000 1.980352 53.8881 + 350 0.0000 1.984879 54.0113 + 351 0.0000 1.987489 54.0823 + 352 0.0000 1.993576 54.2480 + 353 0.0000 2.000891 54.4470 + 354 0.0000 2.003390 54.5150 + 355 0.0000 2.014197 54.8091 + 356 0.0000 2.019559 54.9550 + 357 0.0000 2.024288 55.0837 + 358 0.0000 2.032526 55.3078 + 359 0.0000 2.034429 55.3596 + 360 0.0000 2.042216 55.5715 + 361 0.0000 2.048034 55.7298 + 362 0.0000 2.050141 55.7872 + 363 0.0000 2.058840 56.0239 + 364 0.0000 2.066754 56.2392 + 365 0.0000 2.072454 56.3943 + 366 0.0000 2.079485 56.5857 + 367 0.0000 2.084123 56.7119 + 368 0.0000 2.111040 57.4443 + 369 0.0000 2.115795 57.5737 + 370 0.0000 2.128432 57.9176 + 371 0.0000 2.147363 58.4327 + 372 0.0000 2.162007 58.8312 + 373 0.0000 2.171386 59.0864 + 374 0.0000 2.178111 59.2694 + 375 0.0000 2.194096 59.7044 + 376 0.0000 2.199684 59.8564 + 377 0.0000 2.225153 60.5495 + 378 0.0000 2.235524 60.8317 + 379 0.0000 2.241040 60.9818 + 380 0.0000 2.245765 61.1104 + 381 0.0000 2.257830 61.4387 + 382 0.0000 2.271111 61.8001 + 383 0.0000 2.282519 62.1105 + 384 0.0000 2.292102 62.3713 + 385 0.0000 2.308168 62.8084 + 386 0.0000 2.328542 63.3628 + 387 0.0000 2.337292 63.6009 + 388 0.0000 2.350337 63.9559 + 389 0.0000 2.355208 64.0885 + 390 0.0000 2.364520 64.3419 + 391 0.0000 2.370373 64.5011 + 392 0.0000 2.385240 64.9057 + 393 0.0000 2.397591 65.2418 + 394 0.0000 2.411553 65.6217 + 395 0.0000 2.421397 65.8896 + 396 0.0000 2.434282 66.2402 + 397 0.0000 2.436816 66.3091 + 398 0.0000 2.437754 66.3347 + 399 0.0000 2.449062 66.6424 + 400 0.0000 2.450420 66.6793 + 401 0.0000 2.456180 66.8361 + 402 0.0000 2.473195 67.2991 + 403 0.0000 2.483482 67.5790 + 404 0.0000 2.492576 67.8264 + 405 0.0000 2.500373 68.0386 + 406 0.0000 2.516372 68.4740 + 407 0.0000 2.517994 68.5181 + 408 0.0000 2.522886 68.6512 + 409 0.0000 2.531497 68.8855 + 410 0.0000 2.537400 69.0462 + 411 0.0000 2.550480 69.4021 + 412 0.0000 2.553351 69.4802 + 413 0.0000 2.558380 69.6171 + 414 0.0000 2.565484 69.8104 + 415 0.0000 2.567935 69.8771 + 416 0.0000 2.570306 69.9416 + 417 0.0000 2.573843 70.0378 + 418 0.0000 2.577530 70.1381 + 419 0.0000 2.580251 70.2122 + 420 0.0000 2.588451 70.4353 + 421 0.0000 2.595965 70.6398 + 422 0.0000 2.603311 70.8397 + 423 0.0000 2.613319 71.1120 + 424 0.0000 2.625966 71.4562 + 425 0.0000 2.636338 71.7384 + 426 0.0000 2.641592 71.8814 + 427 0.0000 2.642779 71.9137 + 428 0.0000 2.646747 72.0216 + 429 0.0000 2.651213 72.1432 + 430 0.0000 2.655619 72.2631 + 431 0.0000 2.656398 72.2843 + 432 0.0000 2.658480 72.3409 + 433 0.0000 2.662402 72.4476 + 434 0.0000 2.663949 72.4897 + 435 0.0000 2.669605 72.6437 + 436 0.0000 2.673264 72.7432 + 437 0.0000 2.682227 72.9871 + 438 0.0000 2.685941 73.0882 + 439 0.0000 2.692882 73.2771 + 440 0.0000 2.701458 73.5104 + 441 0.0000 2.704510 73.5935 + 442 0.0000 2.710274 73.7503 + 443 0.0000 2.721162 74.0466 + 444 0.0000 2.723005 74.0967 + 445 0.0000 2.724683 74.1424 + 446 0.0000 2.738214 74.5106 + 447 0.0000 2.739241 74.5385 + 448 0.0000 2.746746 74.7428 + 449 0.0000 2.752432 74.8975 + 450 0.0000 2.756398 75.0054 + 451 0.0000 2.765358 75.2492 + 452 0.0000 2.771007 75.4029 + 453 0.0000 2.777459 75.5785 + 454 0.0000 2.785701 75.8028 + 455 0.0000 2.792299 75.9823 + 456 0.0000 2.804554 76.3158 + 457 0.0000 2.809246 76.4435 + 458 0.0000 2.815399 76.6109 + 459 0.0000 2.818767 76.7025 + 460 0.0000 2.825356 76.8819 + 461 0.0000 2.827361 76.9364 + 462 0.0000 2.833024 77.0905 + 463 0.0000 2.839917 77.2781 + 464 0.0000 2.843223 77.3680 + 465 0.0000 2.845165 77.4209 + 466 0.0000 2.847972 77.4973 + 467 0.0000 2.853667 77.6522 + 468 0.0000 2.855066 77.6903 + 469 0.0000 2.856974 77.7422 + 470 0.0000 2.862994 77.9060 + 471 0.0000 2.871532 78.1384 + 472 0.0000 2.874417 78.2169 + 473 0.0000 2.877463 78.2997 + 474 0.0000 2.879487 78.3548 + 475 0.0000 2.885889 78.5290 + 476 0.0000 2.889851 78.6368 + 477 0.0000 2.896002 78.8042 + 478 0.0000 2.898225 78.8647 + 479 0.0000 2.901822 78.9626 + 480 0.0000 2.907846 79.1265 + 481 0.0000 2.915236 79.3276 + 482 0.0000 2.930187 79.7344 + 483 0.0000 2.942206 80.0615 + 484 0.0000 2.981479 81.1302 + 485 0.0000 2.984753 81.2192 + 486 0.0000 3.003315 81.7244 + 487 0.0000 3.034511 82.5733 + 488 0.0000 3.057528 83.1996 + 489 0.0000 3.062843 83.3442 + 490 0.0000 3.077822 83.7518 + 491 0.0000 3.095240 84.2258 + 492 0.0000 3.115700 84.7825 + 493 0.0000 3.128572 85.1328 + 494 0.0000 3.129346 85.1538 + 495 0.0000 3.138509 85.4032 + 496 0.0000 3.149797 85.7103 + 497 0.0000 3.171865 86.3108 + 498 0.0000 3.185876 86.6921 + 499 0.0000 3.196342 86.9769 + 500 0.0000 3.200528 87.0908 + 501 0.0000 3.209067 87.3232 + 502 0.0000 3.219909 87.6182 + 503 0.0000 3.230431 87.9045 + 504 0.0000 3.251287 88.4720 + 505 0.0000 3.263140 88.7946 + 506 0.0000 3.268079 88.9289 + 507 0.0000 3.276393 89.1552 + 508 0.0000 3.283910 89.3597 + 509 0.0000 3.288968 89.4974 + 510 0.0000 3.291071 89.5546 + 511 0.0000 3.295897 89.6859 + 512 0.0000 3.299934 89.7958 + 513 0.0000 3.304829 89.9290 + 514 0.0000 3.308879 90.0392 + 515 0.0000 3.316158 90.2373 + 516 0.0000 3.319633 90.3318 + 517 0.0000 3.326711 90.5244 + 518 0.0000 3.331956 90.6671 + 519 0.0000 3.338344 90.8409 + 520 0.0000 3.343261 90.9747 + 521 0.0000 3.346335 91.0584 + 522 0.0000 3.348969 91.1301 + 523 0.0000 3.353058 91.2413 + 524 0.0000 3.355128 91.2977 + 525 0.0000 3.371059 91.7312 + 526 0.0000 3.374959 91.8373 + 527 0.0000 3.381975 92.0282 + 528 0.0000 3.388509 92.2060 + 529 0.0000 3.397055 92.4386 + 530 0.0000 3.400933 92.5441 + 531 0.0000 3.408420 92.7478 + 532 0.0000 3.420261 93.0700 + 533 0.0000 3.422585 93.1333 + 534 0.0000 3.425269 93.2063 + 535 0.0000 3.430502 93.3487 + 536 0.0000 3.444159 93.7203 + 537 0.0000 3.463626 94.2501 + 538 0.0000 3.465396 94.2982 + 539 0.0000 3.472801 94.4997 + 540 0.0000 3.476896 94.6112 + 541 0.0000 3.498375 95.1956 + 542 0.0000 3.501327 95.2760 + 543 0.0000 3.508494 95.4710 + 544 0.0000 3.512524 95.5806 + 545 0.0000 3.522997 95.8656 + 546 0.0000 3.530725 96.0759 + 547 0.0000 3.533263 96.1450 + 548 0.0000 3.534564 96.1804 + 549 0.0000 3.537541 96.2614 + 550 0.0000 3.547921 96.5438 + 551 0.0000 3.557129 96.7944 + 552 0.0000 3.564138 96.9851 + 553 0.0000 3.566484 97.0490 + 554 0.0000 3.573357 97.2360 + 555 0.0000 3.574859 97.2769 + 556 0.0000 3.585950 97.5787 + 557 0.0000 3.592114 97.7464 + 558 0.0000 3.597189 97.8845 + 559 0.0000 3.602933 98.0408 + 560 0.0000 3.606963 98.1505 + 561 0.0000 3.617692 98.4424 + 562 0.0000 3.626485 98.6817 + 563 0.0000 3.629836 98.7729 + 564 0.0000 3.640404 99.0604 + 565 0.0000 3.652996 99.4031 + 566 0.0000 3.656310 99.4933 + 567 0.0000 3.662217 99.6540 + 568 0.0000 3.674747 99.9950 + 569 0.0000 3.678826 100.1059 + 570 0.0000 3.684439 100.2587 + 571 0.0000 3.687985 100.3552 + 572 0.0000 3.693076 100.4937 + 573 0.0000 3.699578 100.6706 + 574 0.0000 3.706679 100.8639 + 575 0.0000 3.709897 100.9514 + 576 0.0000 3.717188 101.1498 + 577 0.0000 3.720252 101.2332 + 578 0.0000 3.726204 101.3952 + 579 0.0000 3.732387 101.5634 + 580 0.0000 3.740853 101.7938 + 581 0.0000 3.747584 101.9769 + 582 0.0000 3.749518 102.0296 + 583 0.0000 3.751244 102.0765 + 584 0.0000 3.759613 102.3043 + 585 0.0000 3.776221 102.7562 + 586 0.0000 3.787577 103.0652 + 587 0.0000 3.795384 103.2776 + 588 0.0000 3.822791 104.0234 + 589 0.0000 3.829307 104.2007 + 590 0.0000 3.879721 105.5726 + 591 0.0000 3.887785 105.7920 + 592 0.0000 3.913440 106.4901 + 593 0.0000 3.933818 107.0446 + 594 0.0000 3.944906 107.3464 + 595 0.0000 3.955505 107.6348 + 596 0.0000 3.965937 107.9186 + 597 0.0000 3.976771 108.2135 + 598 0.0000 3.984052 108.4116 + 599 0.0000 3.993679 108.6735 + 600 0.0000 3.998790 108.8126 + 601 0.0000 4.005552 108.9966 + 602 0.0000 4.006695 109.0277 + 603 0.0000 4.009469 109.1032 + 604 0.0000 4.010723 109.1373 + 605 0.0000 4.015808 109.2757 + 606 0.0000 4.024131 109.5022 + 607 0.0000 4.030395 109.6726 + 608 0.0000 4.035758 109.8186 + 609 0.0000 4.044614 110.0595 + 610 0.0000 4.046813 110.1194 + 611 0.0000 4.052684 110.2791 + 612 0.0000 4.062549 110.5476 + 613 0.0000 4.082925 111.1020 + 614 0.0000 4.095352 111.4402 + 615 0.0000 4.105986 111.7296 + 616 0.0000 4.127582 112.3172 + 617 0.0000 4.133705 112.4838 + 618 0.0000 4.148024 112.8735 + 619 0.0000 4.163227 113.2872 + 620 0.0000 4.176490 113.6481 + 621 0.0000 4.213634 114.6588 + 622 0.0000 4.222098 114.8891 + 623 0.0000 4.228415 115.0610 + 624 0.0000 4.230955 115.1301 + 625 0.0000 4.251814 115.6977 + 626 0.0000 4.258295 115.8741 + 627 0.0000 4.281105 116.4948 + 628 0.0000 4.295971 116.8993 + 629 0.0000 4.334988 117.9610 + 630 0.0000 4.359963 118.6406 + 631 0.0000 4.380205 119.1914 + 632 0.0000 4.394835 119.5895 + 633 0.0000 4.414648 120.1287 + 634 0.0000 4.422018 120.3292 + 635 0.0000 4.442718 120.8925 + 636 0.0000 4.470294 121.6429 + 637 0.0000 4.484006 122.0160 + 638 0.0000 4.513358 122.8147 + 639 0.0000 4.523884 123.1011 + 640 0.0000 4.547261 123.7373 + 641 0.0000 4.554022 123.9212 + 642 0.0000 4.608473 125.4029 + 643 0.0000 4.617416 125.6463 + 644 0.0000 4.623577 125.8139 + 645 0.0000 4.639123 126.2370 + 646 0.0000 4.652956 126.6134 + 647 0.0000 4.658006 126.7508 + 648 0.0000 4.670889 127.1014 + 649 0.0000 4.678202 127.3003 + 650 0.0000 4.692024 127.6765 + 651 0.0000 4.702400 127.9588 + 652 0.0000 4.713451 128.2595 + 653 0.0000 4.718373 128.3935 + 654 0.0000 4.720594 128.4539 + 655 0.0000 4.726319 128.6097 + 656 0.0000 4.735635 128.8632 + 657 0.0000 4.759678 129.5174 + 658 0.0000 4.768377 129.7541 + 659 0.0000 4.771160 129.8299 + 660 0.0000 4.782121 130.1281 + 661 0.0000 4.787468 130.2736 + 662 0.0000 4.801268 130.6491 + 663 0.0000 4.803514 130.7103 + 664 0.0000 4.810343 130.8961 + 665 0.0000 4.815676 131.0412 + 666 0.0000 4.823170 131.2451 + 667 0.0000 4.828424 131.3881 + 668 0.0000 4.836580 131.6100 + 669 0.0000 4.858365 132.2028 + 670 0.0000 4.867925 132.4630 + 671 0.0000 4.910134 133.6115 + 672 0.0000 4.934079 134.2631 + 673 0.0000 4.955096 134.8350 + 674 0.0000 4.994432 135.9054 + 675 0.0000 5.052872 137.4956 + 676 0.0000 5.116531 139.2279 + 677 0.0000 5.163319 140.5011 + 678 0.0000 5.229695 142.3072 + 679 0.0000 5.249437 142.8444 + 680 0.0000 5.345175 145.4496 + 681 0.0000 5.372952 146.2055 + 682 0.0000 5.473468 148.9406 + 683 0.0000 5.493000 149.4721 + 684 0.0000 22.387408 609.1923 + 685 0.0000 22.415660 609.9611 + 686 0.0000 22.419737 610.0721 + 687 0.0000 22.461695 611.2138 + 688 0.0000 22.498756 612.2223 + 689 0.0000 22.517359 612.7285 + 690 0.0000 22.570157 614.1652 + 691 0.0000 22.598881 614.9468 + 692 0.0000 22.606774 615.1616 + 693 0.0000 22.619624 615.5113 + 694 0.0000 22.627285 615.7197 + 695 0.0000 22.632900 615.8725 + 696 0.0000 22.639694 616.0574 + 697 0.0000 22.642656 616.1380 + 698 0.0000 22.651280 616.3727 + 699 0.0000 22.658525 616.5698 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.340897 + 1 C : -0.152164 + 2 C : -0.243410 + 3 C : -0.166470 + 4 C : -0.151536 + 5 C : -0.235247 + 6 C : -0.187347 + 7 C : -0.183314 + 8 C : -0.190800 + 9 C : -0.183538 + 10 C : -0.189650 + 11 C : -0.185581 + 12 C : -0.186796 + 13 C : -0.198850 + 14 C : -0.153112 + 15 C : -0.340843 + 16 H : 0.107242 + 17 H : 0.106729 + 18 H : 0.118202 + 19 H : 0.090634 + 20 H : 0.090265 + 21 H : 0.090915 + 22 H : 0.099748 + 23 H : 0.096461 + 24 H : 0.099523 + 25 H : 0.097619 + 26 H : 0.098119 + 27 H : 0.093217 + 28 H : 0.101374 + 29 H : 0.092835 + 30 H : 0.094087 + 31 H : 0.093969 + 32 H : 0.092219 + 33 H : 0.093874 + 34 H : 0.092745 + 35 H : 0.092590 + 36 H : 0.093646 + 37 H : 0.092943 + 38 H : 0.093620 + 39 H : 0.093002 + 40 H : 0.093524 + 41 H : 0.092635 + 42 H : 0.092245 + 43 H : 0.091015 + 44 H : 0.090793 + 45 H : 0.090393 + 46 H : 0.090553 + 47 H : 0.107293 + 48 H : 0.118206 + 49 H : 0.107320 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.252055 s : 3.252055 + pz : 1.033602 p : 3.031820 + px : 1.041646 + py : 0.956572 + dz2 : 0.016740 d : 0.053919 + dxz : 0.003565 + dyz : 0.007554 + dx2y2 : 0.011797 + dxy : 0.014264 + f0 : 0.000786 f : 0.003103 + f+1 : 0.000099 + f-1 : 0.000471 + f+2 : 0.000161 + f-2 : 0.000189 + f+3 : 0.000711 + f-3 : 0.000686 + 1 C s : 3.173558 s : 3.173558 + pz : 0.988564 p : 2.877255 + px : 0.926468 + py : 0.962223 + dz2 : 0.027809 d : 0.095973 + dxz : 0.009805 + dyz : 0.009503 + dx2y2 : 0.018179 + dxy : 0.030677 + f0 : 0.000801 f : 0.005378 + f+1 : 0.000711 + f-1 : 0.000544 + f+2 : 0.000555 + f-2 : 0.000461 + f+3 : 0.001057 + f-3 : 0.001249 + 2 C s : 3.208672 s : 3.208672 + pz : 0.995399 p : 2.938220 + px : 0.972927 + py : 0.969894 + dz2 : 0.027385 d : 0.091205 + dxz : 0.010573 + dyz : 0.008266 + dx2y2 : 0.016815 + dxy : 0.028165 + f0 : 0.000779 f : 0.005313 + f+1 : 0.000724 + f-1 : 0.000546 + f+2 : 0.000549 + f-2 : 0.000431 + f+3 : 0.001062 + f-3 : 0.001221 + 3 C s : 3.178075 s : 3.178075 + pz : 0.986361 p : 2.888425 + px : 0.961678 + py : 0.940386 + dz2 : 0.028520 d : 0.094666 + dxz : 0.010268 + dyz : 0.008439 + dx2y2 : 0.017105 + dxy : 0.030335 + f0 : 0.000757 f : 0.005303 + f+1 : 0.000746 + f-1 : 0.000593 + f+2 : 0.000520 + f-2 : 0.000488 + f+3 : 0.001052 + f-3 : 0.001147 + 4 C s : 3.169498 s : 3.169498 + pz : 1.000011 p : 2.883152 + px : 0.915497 + py : 0.967644 + dz2 : 0.023862 d : 0.093593 + dxz : 0.014157 + dyz : 0.008236 + dx2y2 : 0.026999 + dxy : 0.020340 + f0 : 0.000901 f : 0.005293 + f+1 : 0.000865 + f-1 : 0.000189 + f+2 : 0.000296 + f-2 : 0.000728 + f+3 : 0.001290 + f-3 : 0.001023 + 5 C s : 3.200893 s : 3.200893 + pz : 1.010348 p : 2.937709 + px : 0.950362 + py : 0.976999 + dz2 : 0.019153 d : 0.091308 + dxz : 0.014976 + dyz : 0.011053 + dx2y2 : 0.027182 + dxy : 0.018944 + f0 : 0.000894 f : 0.005337 + f+1 : 0.000656 + f-1 : 0.000304 + f+2 : 0.000250 + f-2 : 0.000710 + f+3 : 0.001452 + f-3 : 0.001072 + 6 C s : 3.173499 s : 3.173499 + pz : 1.014609 p : 2.916234 + px : 0.930994 + py : 0.970632 + dz2 : 0.018782 d : 0.092237 + dxz : 0.014211 + dyz : 0.012902 + dx2y2 : 0.027209 + dxy : 0.019133 + f0 : 0.000893 f : 0.005376 + f+1 : 0.000660 + f-1 : 0.000306 + f+2 : 0.000269 + f-2 : 0.000737 + f+3 : 0.001497 + f-3 : 0.001014 + 7 C s : 3.172625 s : 3.172625 + pz : 1.013958 p : 2.913312 + px : 0.931224 + py : 0.968130 + dz2 : 0.016809 d : 0.091997 + dxz : 0.014525 + dyz : 0.014520 + dx2y2 : 0.027449 + dxy : 0.018693 + f0 : 0.000886 f : 0.005380 + f+1 : 0.000576 + f-1 : 0.000376 + f+2 : 0.000246 + f-2 : 0.000757 + f+3 : 0.001534 + f-3 : 0.001004 + 8 C s : 3.178058 s : 3.178058 + pz : 1.015410 p : 2.915227 + px : 0.931878 + py : 0.967938 + dz2 : 0.016976 d : 0.092134 + dxz : 0.014344 + dyz : 0.014566 + dx2y2 : 0.027417 + dxy : 0.018831 + f0 : 0.000882 f : 0.005382 + f+1 : 0.000591 + f-1 : 0.000363 + f+2 : 0.000263 + f-2 : 0.000754 + f+3 : 0.001539 + f-3 : 0.000989 + 9 C s : 3.172891 s : 3.172891 + pz : 1.015798 p : 2.913111 + px : 0.930725 + py : 0.966589 + dz2 : 0.015991 d : 0.092146 + dxz : 0.014455 + dyz : 0.015482 + dx2y2 : 0.027672 + dxy : 0.018547 + f0 : 0.000875 f : 0.005389 + f+1 : 0.000551 + f-1 : 0.000403 + f+2 : 0.000243 + f-2 : 0.000775 + f+3 : 0.001573 + f-3 : 0.000970 + 10 C s : 3.177222 s : 3.177222 + pz : 1.016019 p : 2.914824 + px : 0.931538 + py : 0.967267 + dz2 : 0.016301 d : 0.092216 + dxz : 0.014428 + dyz : 0.015246 + dx2y2 : 0.027576 + dxy : 0.018666 + f0 : 0.000874 f : 0.005388 + f+1 : 0.000567 + f-1 : 0.000386 + f+2 : 0.000256 + f-2 : 0.000770 + f+3 : 0.001568 + f-3 : 0.000966 + 11 C s : 3.174562 s : 3.174562 + pz : 1.016176 p : 2.913287 + px : 0.930163 + py : 0.966948 + dz2 : 0.015893 d : 0.092338 + dxz : 0.014477 + dyz : 0.015705 + dx2y2 : 0.027732 + dxy : 0.018531 + f0 : 0.000871 f : 0.005394 + f+1 : 0.000550 + f-1 : 0.000407 + f+2 : 0.000244 + f-2 : 0.000783 + f+3 : 0.001587 + f-3 : 0.000951 + 12 C s : 3.176106 s : 3.176106 + pz : 1.013965 p : 2.912649 + px : 0.930680 + py : 0.968004 + dz2 : 0.016199 d : 0.092647 + dxz : 0.014489 + dyz : 0.015622 + dx2y2 : 0.027762 + dxy : 0.018575 + f0 : 0.000872 f : 0.005394 + f+1 : 0.000561 + f-1 : 0.000394 + f+2 : 0.000254 + f-2 : 0.000779 + f+3 : 0.001582 + f-3 : 0.000953 + 13 C s : 3.184306 s : 3.184306 + pz : 1.014940 p : 2.916964 + px : 0.933977 + py : 0.968048 + dz2 : 0.016072 d : 0.092215 + dxz : 0.014333 + dyz : 0.015851 + dx2y2 : 0.027759 + dxy : 0.018200 + f0 : 0.000865 f : 0.005364 + f+1 : 0.000551 + f-1 : 0.000404 + f+2 : 0.000240 + f-2 : 0.000787 + f+3 : 0.001582 + f-3 : 0.000936 + 14 C s : 3.175753 s : 3.175753 + pz : 1.003509 p : 2.875933 + px : 0.907435 + py : 0.964989 + dz2 : 0.016637 d : 0.096039 + dxz : 0.014745 + dyz : 0.015024 + dx2y2 : 0.030782 + dxy : 0.018851 + f0 : 0.000877 f : 0.005388 + f+1 : 0.000527 + f-1 : 0.000405 + f+2 : 0.000243 + f-2 : 0.000797 + f+3 : 0.001574 + f-3 : 0.000965 + 15 C s : 3.253275 s : 3.253275 + pz : 1.039665 p : 3.030347 + px : 0.979766 + py : 1.010915 + dz2 : 0.011572 d : 0.054106 + dxz : 0.005957 + dyz : 0.010512 + dx2y2 : 0.017040 + dxy : 0.009026 + f0 : 0.000694 f : 0.003115 + f+1 : 0.000227 + f-1 : 0.000360 + f+2 : 0.000041 + f-2 : 0.000342 + f+3 : 0.000685 + f-3 : 0.000765 + 16 H s : 0.871525 s : 0.871525 + pz : 0.004649 p : 0.021233 + px : 0.007023 + py : 0.009562 + 17 H s : 0.872052 s : 0.872052 + pz : 0.012680 p : 0.021220 + px : 0.004315 + py : 0.004224 + 18 H s : 0.860398 s : 0.860398 + pz : 0.005326 p : 0.021400 + px : 0.011328 + py : 0.004746 + 19 H s : 0.887871 s : 0.887871 + pz : 0.004455 p : 0.021495 + px : 0.007819 + py : 0.009220 + 20 H s : 0.888241 s : 0.888241 + pz : 0.013203 p : 0.021494 + px : 0.004149 + py : 0.004143 + 21 H s : 0.887655 s : 0.887655 + pz : 0.013224 p : 0.021430 + px : 0.004086 + py : 0.004120 + 22 H s : 0.878376 s : 0.878376 + pz : 0.004437 p : 0.021877 + px : 0.008123 + py : 0.009318 + 23 H s : 0.882079 s : 0.882079 + pz : 0.013157 p : 0.021459 + px : 0.004180 + py : 0.004123 + 24 H s : 0.878916 s : 0.878916 + pz : 0.004334 p : 0.021561 + px : 0.008313 + py : 0.008914 + 25 H s : 0.880946 s : 0.880946 + pz : 0.012965 p : 0.021434 + px : 0.004153 + py : 0.004316 + 26 H s : 0.880250 s : 0.880250 + pz : 0.004964 p : 0.021632 + px : 0.004669 + py : 0.011999 + 27 H s : 0.885299 s : 0.885299 + pz : 0.012777 p : 0.021484 + px : 0.004085 + py : 0.004621 + 28 H s : 0.876760 s : 0.876760 + pz : 0.005697 p : 0.021866 + px : 0.004469 + py : 0.011699 + 29 H s : 0.885590 s : 0.885590 + pz : 0.005694 p : 0.021575 + px : 0.004296 + py : 0.011586 + 30 H s : 0.884410 s : 0.884410 + pz : 0.012700 p : 0.021503 + px : 0.004140 + py : 0.004663 + 31 H s : 0.884526 s : 0.884526 + pz : 0.005997 p : 0.021505 + px : 0.004231 + py : 0.011278 + 32 H s : 0.886257 s : 0.886257 + pz : 0.012545 p : 0.021524 + px : 0.004134 + py : 0.004846 + 33 H s : 0.884631 s : 0.884631 + pz : 0.012540 p : 0.021495 + px : 0.004133 + py : 0.004822 + 34 H s : 0.885698 s : 0.885698 + pz : 0.005961 p : 0.021557 + px : 0.004201 + py : 0.011395 + 35 H s : 0.885897 s : 0.885897 + pz : 0.012449 p : 0.021513 + px : 0.004146 + py : 0.004919 + 36 H s : 0.884862 s : 0.884862 + pz : 0.006111 p : 0.021492 + px : 0.004173 + py : 0.011209 + 37 H s : 0.885525 s : 0.885525 + pz : 0.006058 p : 0.021532 + px : 0.004157 + py : 0.011317 + 38 H s : 0.884880 s : 0.884880 + pz : 0.012469 p : 0.021500 + px : 0.004146 + py : 0.004886 + 39 H s : 0.885491 s : 0.885491 + pz : 0.012425 p : 0.021507 + px : 0.004153 + py : 0.004928 + 40 H s : 0.884985 s : 0.884985 + pz : 0.006124 p : 0.021491 + px : 0.004148 + py : 0.011220 + 41 H s : 0.885858 s : 0.885858 + pz : 0.012437 p : 0.021506 + px : 0.004157 + py : 0.004912 + 42 H s : 0.886236 s : 0.886236 + pz : 0.006092 p : 0.021519 + px : 0.004146 + py : 0.011281 + 43 H s : 0.887525 s : 0.887525 + pz : 0.006115 p : 0.021459 + px : 0.004121 + py : 0.011224 + 44 H s : 0.887739 s : 0.887739 + pz : 0.012400 p : 0.021468 + px : 0.004138 + py : 0.004930 + 45 H s : 0.888131 s : 0.888131 + pz : 0.006119 p : 0.021476 + px : 0.004113 + py : 0.011244 + 46 H s : 0.887974 s : 0.887974 + pz : 0.012395 p : 0.021473 + px : 0.004130 + py : 0.004948 + 47 H s : 0.871495 s : 0.871495 + pz : 0.006318 p : 0.021212 + px : 0.004243 + py : 0.010651 + 48 H s : 0.860386 s : 0.860386 + pz : 0.004529 p : 0.021409 + px : 0.010984 + py : 0.005896 + 49 H s : 0.871466 s : 0.871466 + pz : 0.012194 p : 0.021213 + px : 0.004235 + py : 0.004784 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.314593 + 1 C : -0.297125 + 2 C : -0.272211 + 3 C : -0.271325 + 4 C : -0.270028 + 5 C : -0.269920 + 6 C : -0.269921 + 7 C : -0.269420 + 8 C : -0.269903 + 9 C : -0.269431 + 10 C : -0.269885 + 11 C : -0.269536 + 12 C : -0.270194 + 13 C : -0.272607 + 14 C : -0.297473 + 15 C : -0.314450 + 16 H : 0.117203 + 17 H : 0.117285 + 18 H : 0.117056 + 19 H : 0.132066 + 20 H : 0.132550 + 21 H : 0.134551 + 22 H : 0.133963 + 23 H : 0.134964 + 24 H : 0.135533 + 25 H : 0.134752 + 26 H : 0.135895 + 27 H : 0.135212 + 28 H : 0.133828 + 29 H : 0.135076 + 30 H : 0.135306 + 31 H : 0.134411 + 32 H : 0.134807 + 33 H : 0.135014 + 34 H : 0.135117 + 35 H : 0.134757 + 36 H : 0.134551 + 37 H : 0.135051 + 38 H : 0.135001 + 39 H : 0.134761 + 40 H : 0.134677 + 41 H : 0.134907 + 42 H : 0.134927 + 43 H : 0.134355 + 44 H : 0.134376 + 45 H : 0.132230 + 46 H : 0.132237 + 47 H : 0.117287 + 48 H : 0.117046 + 49 H : 0.117275 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.828460 s : 2.828460 + pz : 1.071193 p : 3.193296 + px : 1.065132 + py : 1.056971 + dz2 : 0.077107 d : 0.267844 + dxz : 0.021609 + dyz : 0.038928 + dx2y2 : 0.058946 + dxy : 0.071255 + f0 : 0.003849 f : 0.024993 + f+1 : 0.000953 + f-1 : 0.003528 + f+2 : 0.004374 + f-2 : 0.003890 + f+3 : 0.004178 + f-3 : 0.004221 + 1 C s : 2.776310 s : 2.776310 + pz : 1.027274 p : 3.072668 + px : 1.018625 + py : 1.026769 + dz2 : 0.114155 d : 0.408741 + dxz : 0.049075 + dyz : 0.043153 + dx2y2 : 0.078456 + dxy : 0.123902 + f0 : 0.004646 f : 0.039406 + f+1 : 0.004573 + f-1 : 0.003866 + f+2 : 0.006446 + f-2 : 0.005699 + f+3 : 0.006701 + f-3 : 0.007475 + 2 C s : 2.772559 s : 2.772559 + pz : 1.023767 p : 3.057025 + px : 1.013491 + py : 1.019766 + dz2 : 0.114971 d : 0.403444 + dxz : 0.049302 + dyz : 0.041491 + dx2y2 : 0.076628 + dxy : 0.121053 + f0 : 0.004595 f : 0.039183 + f+1 : 0.004632 + f-1 : 0.003900 + f+2 : 0.006366 + f-2 : 0.005628 + f+3 : 0.006768 + f-3 : 0.007296 + 3 C s : 2.772142 s : 2.772142 + pz : 1.024231 p : 3.056241 + px : 1.012080 + py : 1.019929 + dz2 : 0.115846 d : 0.404300 + dxz : 0.047132 + dyz : 0.043168 + dx2y2 : 0.073458 + dxy : 0.124695 + f0 : 0.004405 f : 0.038643 + f+1 : 0.004771 + f-1 : 0.004177 + f+2 : 0.006128 + f-2 : 0.005490 + f+3 : 0.006549 + f-3 : 0.007123 + 4 C s : 2.772117 s : 2.772117 + pz : 1.025518 p : 3.056075 + px : 1.010516 + py : 1.020041 + dz2 : 0.102194 d : 0.403209 + dxz : 0.064489 + dyz : 0.037571 + dx2y2 : 0.110868 + dxy : 0.088086 + f0 : 0.005191 f : 0.038627 + f+1 : 0.005403 + f-1 : 0.001693 + f+2 : 0.005370 + f-2 : 0.006795 + f+3 : 0.007968 + f-3 : 0.006207 + 5 C s : 2.771517 s : 2.771517 + pz : 1.023569 p : 3.056585 + px : 1.006276 + py : 1.026741 + dz2 : 0.089117 d : 0.402666 + dxz : 0.060883 + dyz : 0.053249 + dx2y2 : 0.112004 + dxy : 0.087413 + f0 : 0.005462 f : 0.039151 + f+1 : 0.004508 + f-1 : 0.001808 + f+2 : 0.005618 + f-2 : 0.006271 + f+3 : 0.008795 + f-3 : 0.006690 + 6 C s : 2.771366 s : 2.771366 + pz : 1.024667 p : 3.053449 + px : 1.005752 + py : 1.023029 + dz2 : 0.087828 d : 0.405964 + dxz : 0.060666 + dyz : 0.055814 + dx2y2 : 0.113635 + dxy : 0.088022 + f0 : 0.005363 f : 0.039142 + f+1 : 0.004544 + f-1 : 0.001801 + f+2 : 0.005761 + f-2 : 0.006371 + f+3 : 0.008917 + f-3 : 0.006385 + 7 C s : 2.771561 s : 2.771561 + pz : 1.024406 p : 3.054413 + px : 1.006056 + py : 1.023952 + dz2 : 0.081817 d : 0.404298 + dxz : 0.059676 + dyz : 0.063128 + dx2y2 : 0.112425 + dxy : 0.087251 + f0 : 0.005389 f : 0.039148 + f+1 : 0.004232 + f-1 : 0.002016 + f+2 : 0.005618 + f-2 : 0.006224 + f+3 : 0.009284 + f-3 : 0.006386 + 8 C s : 2.771298 s : 2.771298 + pz : 1.024585 p : 3.053996 + px : 1.005987 + py : 1.023424 + dz2 : 0.082340 d : 0.405508 + dxz : 0.060044 + dyz : 0.062331 + dx2y2 : 0.113776 + dxy : 0.087018 + f0 : 0.005341 f : 0.039101 + f+1 : 0.004289 + f-1 : 0.001964 + f+2 : 0.005803 + f-2 : 0.006234 + f+3 : 0.009208 + f-3 : 0.006261 + 9 C s : 2.771516 s : 2.771516 + pz : 1.024482 p : 3.054273 + px : 1.005862 + py : 1.023929 + dz2 : 0.079281 d : 0.404484 + dxz : 0.059420 + dyz : 0.066315 + dx2y2 : 0.112699 + dxy : 0.086769 + f0 : 0.005334 f : 0.039158 + f+1 : 0.004165 + f-1 : 0.002105 + f+2 : 0.005646 + f-2 : 0.006187 + f+3 : 0.009498 + f-3 : 0.006224 + 10 C s : 2.771302 s : 2.771302 + pz : 1.024516 p : 3.054023 + px : 1.005953 + py : 1.023554 + dz2 : 0.080195 d : 0.405446 + dxz : 0.059889 + dyz : 0.064871 + dx2y2 : 0.113861 + dxy : 0.086630 + f0 : 0.005321 f : 0.039114 + f+1 : 0.004225 + f-1 : 0.002044 + f+2 : 0.005780 + f-2 : 0.006179 + f+3 : 0.009411 + f-3 : 0.006153 + 11 C s : 2.771483 s : 2.771483 + pz : 1.024522 p : 3.054238 + px : 1.005811 + py : 1.023905 + dz2 : 0.078814 d : 0.404657 + dxz : 0.059526 + dyz : 0.066842 + dx2y2 : 0.113019 + dxy : 0.086457 + f0 : 0.005308 f : 0.039159 + f+1 : 0.004175 + f-1 : 0.002118 + f+2 : 0.005669 + f-2 : 0.006187 + f+3 : 0.009580 + f-3 : 0.006122 + 12 C s : 2.771456 s : 2.771456 + pz : 1.024455 p : 3.054474 + px : 1.006249 + py : 1.023770 + dz2 : 0.079358 d : 0.405135 + dxz : 0.059822 + dyz : 0.065815 + dx2y2 : 0.113757 + dxy : 0.086383 + f0 : 0.005310 f : 0.039129 + f+1 : 0.004213 + f-1 : 0.002076 + f+2 : 0.005746 + f-2 : 0.006168 + f+3 : 0.009529 + f-3 : 0.006086 + 13 C s : 2.772853 s : 2.772853 + pz : 1.024284 p : 3.055397 + px : 1.007389 + py : 1.023725 + dz2 : 0.078877 d : 0.405196 + dxz : 0.059548 + dyz : 0.066808 + dx2y2 : 0.113515 + dxy : 0.086448 + f0 : 0.005296 f : 0.039160 + f+1 : 0.004195 + f-1 : 0.002111 + f+2 : 0.005687 + f-2 : 0.006182 + f+3 : 0.009628 + f-3 : 0.006060 + 14 C s : 2.776278 s : 2.776278 + pz : 1.027249 p : 3.073403 + px : 1.018319 + py : 1.027836 + dz2 : 0.078817 d : 0.408427 + dxz : 0.061202 + dyz : 0.065827 + dx2y2 : 0.115107 + dxy : 0.087475 + f0 : 0.005321 f : 0.039364 + f+1 : 0.004240 + f-1 : 0.002113 + f+2 : 0.005751 + f-2 : 0.006180 + f+3 : 0.009659 + f-3 : 0.006101 + 15 C s : 2.828464 s : 2.828464 + pz : 1.071874 p : 3.193180 + px : 1.052837 + py : 1.068469 + dz2 : 0.061181 d : 0.267806 + dxz : 0.028137 + dyz : 0.048622 + dx2y2 : 0.074967 + dxy : 0.054900 + f0 : 0.003654 f : 0.024999 + f+1 : 0.002841 + f-1 : 0.001630 + f+2 : 0.004164 + f-2 : 0.003698 + f+3 : 0.004243 + f-3 : 0.004768 + 16 H s : 0.822281 s : 0.822281 + pz : 0.014610 p : 0.060516 + px : 0.021151 + py : 0.024755 + 17 H s : 0.822225 s : 0.822225 + pz : 0.034218 p : 0.060490 + px : 0.013368 + py : 0.012904 + 18 H s : 0.822226 s : 0.822226 + pz : 0.016475 p : 0.060718 + px : 0.030611 + py : 0.013632 + 19 H s : 0.810011 s : 0.810011 + pz : 0.014153 p : 0.057923 + px : 0.020416 + py : 0.023355 + 20 H s : 0.809489 s : 0.809489 + pz : 0.032385 p : 0.057961 + px : 0.012798 + py : 0.012778 + 21 H s : 0.807582 s : 0.807582 + pz : 0.032332 p : 0.057867 + px : 0.012733 + py : 0.012802 + 22 H s : 0.807432 s : 0.807432 + pz : 0.014090 p : 0.058605 + px : 0.020882 + py : 0.023633 + 23 H s : 0.807285 s : 0.807285 + pz : 0.032164 p : 0.057751 + px : 0.012706 + py : 0.012882 + 24 H s : 0.806568 s : 0.806568 + pz : 0.013798 p : 0.057899 + px : 0.021368 + py : 0.022734 + 25 H s : 0.807404 s : 0.807404 + pz : 0.032232 p : 0.057844 + px : 0.012607 + py : 0.013004 + 26 H s : 0.806182 s : 0.806182 + pz : 0.015542 p : 0.057923 + px : 0.013481 + py : 0.028901 + 27 H s : 0.806973 s : 0.806973 + pz : 0.031939 p : 0.057816 + px : 0.012327 + py : 0.013550 + 28 H s : 0.807574 s : 0.807574 + pz : 0.017220 p : 0.058598 + px : 0.013258 + py : 0.028120 + 29 H s : 0.807167 s : 0.807167 + pz : 0.017230 p : 0.057757 + px : 0.012644 + py : 0.027883 + 30 H s : 0.806798 s : 0.806798 + pz : 0.031845 p : 0.057896 + px : 0.012449 + py : 0.013602 + 31 H s : 0.807686 s : 0.807686 + pz : 0.017953 p : 0.057903 + px : 0.012675 + py : 0.027275 + 32 H s : 0.807387 s : 0.807387 + pz : 0.031579 p : 0.057806 + px : 0.012372 + py : 0.013856 + 33 H s : 0.807123 s : 0.807123 + pz : 0.031580 p : 0.057863 + px : 0.012423 + py : 0.013861 + 34 H s : 0.807084 s : 0.807084 + pz : 0.017862 p : 0.057799 + px : 0.012479 + py : 0.027459 + 35 H s : 0.807426 s : 0.807426 + pz : 0.031426 p : 0.057818 + px : 0.012404 + py : 0.013987 + 36 H s : 0.807568 s : 0.807568 + pz : 0.018229 p : 0.057880 + px : 0.012537 + py : 0.027115 + 37 H s : 0.807135 s : 0.807135 + pz : 0.018093 p : 0.057814 + px : 0.012406 + py : 0.027314 + 38 H s : 0.807152 s : 0.807152 + pz : 0.031452 p : 0.057848 + px : 0.012432 + py : 0.013963 + 39 H s : 0.807410 s : 0.807410 + pz : 0.031388 p : 0.057829 + px : 0.012427 + py : 0.014013 + 40 H s : 0.807463 s : 0.807463 + pz : 0.018262 p : 0.057860 + px : 0.012462 + py : 0.027136 + 41 H s : 0.807251 s : 0.807251 + pz : 0.031399 p : 0.057843 + px : 0.012442 + py : 0.014001 + 42 H s : 0.807244 s : 0.807244 + pz : 0.018177 p : 0.057830 + px : 0.012400 + py : 0.027253 + 43 H s : 0.807788 s : 0.807788 + pz : 0.018240 p : 0.057857 + px : 0.012440 + py : 0.027176 + 44 H s : 0.807775 s : 0.807775 + pz : 0.031373 p : 0.057849 + px : 0.012455 + py : 0.014021 + 45 H s : 0.809826 s : 0.809826 + pz : 0.018375 p : 0.057944 + px : 0.012487 + py : 0.027083 + 46 H s : 0.809824 s : 0.809824 + pz : 0.031456 p : 0.057939 + px : 0.012519 + py : 0.013964 + 47 H s : 0.822211 s : 0.822211 + pz : 0.019047 p : 0.060502 + px : 0.012900 + py : 0.028555 + 48 H s : 0.822223 s : 0.822223 + pz : 0.014225 p : 0.060731 + px : 0.028322 + py : 0.018184 + 49 H s : 0.822215 s : 0.822215 + pz : 0.033252 p : 0.060510 + px : 0.012922 + py : 0.014336 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.3409 6.0000 -0.3409 3.9246 3.9246 0.0000 + 1 C 6.1522 6.0000 -0.1522 3.8964 3.8964 -0.0000 + 2 C 6.2434 6.0000 -0.2434 3.8924 3.8924 0.0000 + 3 C 6.1665 6.0000 -0.1665 3.9077 3.9077 0.0000 + 4 C 6.1515 6.0000 -0.1515 3.9018 3.9018 -0.0000 + 5 C 6.2352 6.0000 -0.2352 3.9273 3.9273 -0.0000 + 6 C 6.1873 6.0000 -0.1873 3.9463 3.9463 0.0000 + 7 C 6.1833 6.0000 -0.1833 3.9344 3.9344 0.0000 + 8 C 6.1908 6.0000 -0.1908 3.9405 3.9405 0.0000 + 9 C 6.1835 6.0000 -0.1835 3.9372 3.9372 0.0000 + 10 C 6.1897 6.0000 -0.1897 3.9385 3.9385 0.0000 + 11 C 6.1856 6.0000 -0.1856 3.9328 3.9328 -0.0000 + 12 C 6.1868 6.0000 -0.1868 3.9301 3.9301 -0.0000 + 13 C 6.1988 6.0000 -0.1988 3.9047 3.9047 -0.0000 + 14 C 6.1531 6.0000 -0.1531 3.8918 3.8918 -0.0000 + 15 C 6.3408 6.0000 -0.3408 3.9255 3.9255 -0.0000 + 16 H 0.8928 1.0000 0.1072 0.9735 0.9735 -0.0000 + 17 H 0.8933 1.0000 0.1067 0.9727 0.9727 0.0000 + 18 H 0.8818 1.0000 0.1182 0.9712 0.9712 -0.0000 + 19 H 0.9094 1.0000 0.0906 0.9705 0.9705 -0.0000 + 20 H 0.9097 1.0000 0.0903 0.9692 0.9692 -0.0000 + 21 H 0.9091 1.0000 0.0909 0.9707 0.9707 -0.0000 + 22 H 0.9003 1.0000 0.0997 0.9679 0.9679 -0.0000 + 23 H 0.9035 1.0000 0.0965 0.9753 0.9753 -0.0000 + 24 H 0.9005 1.0000 0.0995 0.9741 0.9741 0.0000 + 25 H 0.9024 1.0000 0.0976 0.9757 0.9757 -0.0000 + 26 H 0.9019 1.0000 0.0981 0.9744 0.9744 -0.0000 + 27 H 0.9068 1.0000 0.0932 0.9720 0.9720 -0.0000 + 28 H 0.8986 1.0000 0.1014 0.9691 0.9691 -0.0000 + 29 H 0.9072 1.0000 0.0928 0.9750 0.9750 -0.0000 + 30 H 0.9059 1.0000 0.0941 0.9731 0.9731 -0.0000 + 31 H 0.9060 1.0000 0.0940 0.9749 0.9749 0.0000 + 32 H 0.9078 1.0000 0.0922 0.9746 0.9746 -0.0000 + 33 H 0.9061 1.0000 0.0939 0.9734 0.9734 -0.0000 + 34 H 0.9073 1.0000 0.0927 0.9737 0.9737 0.0000 + 35 H 0.9074 1.0000 0.0926 0.9741 0.9741 -0.0000 + 36 H 0.9064 1.0000 0.0936 0.9740 0.9740 -0.0000 + 37 H 0.9071 1.0000 0.0929 0.9736 0.9736 -0.0000 + 38 H 0.9064 1.0000 0.0936 0.9734 0.9734 0.0000 + 39 H 0.9070 1.0000 0.0930 0.9739 0.9739 -0.0000 + 40 H 0.9065 1.0000 0.0935 0.9738 0.9738 -0.0000 + 41 H 0.9074 1.0000 0.0926 0.9734 0.9734 -0.0000 + 42 H 0.9078 1.0000 0.0922 0.9734 0.9734 -0.0000 + 43 H 0.9090 1.0000 0.0910 0.9718 0.9718 -0.0000 + 44 H 0.9092 1.0000 0.0908 0.9719 0.9719 -0.0000 + 45 H 0.9096 1.0000 0.0904 0.9693 0.9693 -0.0000 + 46 H 0.9094 1.0000 0.0906 0.9693 0.9693 -0.0000 + 47 H 0.8927 1.0000 0.1073 0.9725 0.9725 -0.0000 + 48 H 0.8818 1.0000 0.1182 0.9710 0.9710 -0.0000 + 49 H 0.8927 1.0000 0.1073 0.9725 0.9725 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9828 B( 0-C , 16-H ) : 0.9805 B( 0-C , 17-H ) : 0.9801 +B( 0-C , 18-H ) : 0.9842 B( 1-C , 2-C ) : 0.9918 B( 1-C , 19-H ) : 0.9750 +B( 1-C , 20-H ) : 0.9719 B( 2-C , 3-C ) : 0.9706 B( 2-C , 21-H ) : 0.9668 +B( 2-C , 22-H ) : 0.9726 B( 3-C , 4-C ) : 0.9886 B( 3-C , 23-H ) : 0.9790 +B( 3-C , 24-H ) : 0.9787 B( 4-C , 5-C ) : 0.9706 B( 4-C , 25-H ) : 0.9784 +B( 4-C , 26-H ) : 0.9799 B( 5-C , 6-C ) : 1.0056 B( 5-C , 27-H ) : 0.9710 +B( 5-C , 28-H ) : 0.9713 B( 6-C , 7-C ) : 0.9971 B( 6-C , 29-H ) : 0.9769 +B( 6-C , 30-H ) : 0.9671 B( 7-C , 8-C ) : 0.9994 B( 7-C , 31-H ) : 0.9693 +B( 7-C , 32-H ) : 0.9759 B( 8-C , 9-C ) : 0.9990 B( 8-C , 33-H ) : 0.9706 +B( 8-C , 34-H ) : 0.9743 B( 9-C , 10-C ) : 0.9993 B( 9-C , 35-H ) : 0.9735 +B( 9-C , 36-H ) : 0.9705 B( 10-C , 11-C ) : 0.9979 B( 10-C , 37-H ) : 0.9738 +B( 10-C , 38-H ) : 0.9711 B( 11-C , 12-C ) : 0.9970 B( 11-C , 39-H ) : 0.9733 +B( 11-C , 40-H ) : 0.9718 B( 12-C , 13-C ) : 0.9958 B( 12-C , 41-H ) : 0.9711 +B( 12-C , 42-H ) : 0.9723 B( 13-C , 14-C ) : 0.9889 B( 13-C , 43-H ) : 0.9690 +B( 13-C , 44-H ) : 0.9694 B( 14-C , 15-C ) : 0.9827 B( 14-C , 45-H ) : 0.9740 +B( 14-C , 46-H ) : 0.9739 B( 15-C , 47-H ) : 0.9800 B( 15-C , 48-H ) : 0.9848 +B( 15-C , 49-H ) : 0.9800 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 49 sec + +Total time .... 49.795 sec +Sum of individual times .... 48.596 sec ( 97.6%) + +Fock matrix formation .... 45.855 sec ( 92.1%) + Split-RI-J .... 1.774 sec ( 3.9% of F) + Chain of spheres X .... 42.383 sec ( 92.4% of F) + XC integration .... 1.500 sec ( 3.3% of F) + Basis function eval. .... 0.341 sec ( 22.7% of XC) + Density eval. .... 0.335 sec ( 22.3% of XC) + XC-Functional eval. .... 0.067 sec ( 4.5% of XC) + XC-Potential eval. .... 0.322 sec ( 21.5% of XC) +Diagonalization .... 0.136 sec ( 0.3%) +Density matrix formation .... 0.023 sec ( 0.0%) +Population analysis .... 0.104 sec ( 0.2%) +Initial guess .... 0.137 sec ( 0.3%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.120 sec ( 0.2%) +DIIS solution .... 0.049 sec ( 0.1%) +SOSCF solution .... 0.380 sec ( 0.8%) +Grid generation .... 1.912 sec ( 3.8%) + +Maximum memory used throughout the entire SCF-calculation: 138.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +The omegaB97X-D3 functional is recognized. Fit by Chai et al. +Active option DFTDOPT ... 3 + +molecular C6(AA) [au] = 16368.156975 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + rs6 scaling factor : 1.2810 + s8 scaling factor : 1.0000 + rs8 scaling factor : 1.0940 + Damping factor alpha6 : 14.0000 + Damping factor alpha8 : 16.0000 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -10.224409588209 -0.016293632081 + E6 /kcal : -4.282456122 + E8 /kcal : -5.941953466 + % E8 : 58.115370038 + +------------------------- ---------------- +Dispersion correction -0.016293632 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -630.283322086943 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... input.gbw +Electron density ... input.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.002823, -0.005676 -0.011101) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.76489 -2.16518 -0.17447 +Nuclear contribution : -0.75526 2.12585 0.17450 + ----------------------------------------- +Total Dipole Moment : 0.00963 -0.03933 0.00003 + ----------------------------------------- +Magnitude (a.u.) : 0.04049 +Magnitude (Debye) : 0.10291 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.076102 0.002313 0.002267 +Rotational constants in MHz : 2281.470472 69.339089 67.955954 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.009572 -0.039166 0.003686 +x,y,z [Debye]: 0.024330 -0.099553 0.009369 + + + + + ************************************************************ + * Program running with 16 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------- + ORCA SCF HESSIAN +------------------------------------------------------------------------------- + + --------- SHARK INITIALIZATION DONE --------- + +Hessian of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.196 +Number of operators ... 1 +Number of atoms ... 50 +Basis set dimensions ... 700 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Setting up DFT Hessian calculations ... + +HESS GRID +--------- + +General Integration Accuracy IntAcc ... 4.629 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 5 (Lebedev-434) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 314107 +Total number of batches ... 4932 +Average number of points per batch ... 63 +Average number of grid points per atom ... 6282 + +Building densities ... done ( 0.0 sec) +Calculating rho(r) on the grid ... done ( 0.3 sec) +Building xc-kernel on the grid ... done ( 0.2 sec) + done ( 2.8 sec) + +Nuclear repulsion Hessian (SHARK) ... done ( 0.0 sec) + +---------------------------------------------- +Forming right-hand sides of CP-SCF equations ... +---------------------------------------------- +One electron integral derivatives (SHARK) ... done ( 0.3 sec) +Transforming the overlap derivative matrices ... done ( 0.6 sec) +Making the Q(x) pseudodensities ... done ( 0.6 sec) +Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.6 sec) +Calculating energy weighted overlap derivatives ... done ( 0.1 sec) +Two electron integral derivatives (SHARK-RI) ... done ( 95.7 sec) +Exchange-correlation integral derivatives ... done ( 52.8 sec) +tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.1 sec) +Response fock operator R(S(x)) (SHARK-RIJCOSX) ... done ( 44.7 sec) +XC Response fock operator R(S(x)) ... done ( 30.8 sec) +tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) +Transforming and finalizing RHSs ... done ( 4.4 sec) + +---------------------------------------------- +Solving the CP-SCF equations (RIJCOSX) ... +---------------------------------------------- +IBatch 1 (of 2) + CP-SCF ITERATION 0: 5.9335e-02 ( 13.9 sec 0/ 86 done) + CP-SCF ITERATION 1: 1.5456e-02 ( 15.3 sec 0/ 86 done) + CP-SCF ITERATION 2: 4.2082e-03 ( 16.3 sec 0/ 86 done) + CP-SCF ITERATION 3: 1.2036e-03 ( 16.2 sec 0/ 86 done) + CP-SCF ITERATION 4: 3.5257e-04 ( 16.3 sec 17/ 86 done) + CP-SCF ITERATION 5: 9.1016e-05 ( 13.5 sec 86/ 86 done) + *** THE CP-SCF HAS CONVERGED *** +IBatch 2 (of 2) + CP-SCF ITERATION 0: 4.6505e-02 ( 10.9 sec 0/ 64 done) + CP-SCF ITERATION 1: 1.2868e-02 ( 12.5 sec 0/ 64 done) + CP-SCF ITERATION 2: 3.3647e-03 ( 12.7 sec 0/ 64 done) + CP-SCF ITERATION 3: 1.0991e-03 ( 11.4 sec 0/ 64 done) + CP-SCF ITERATION 4: 2.6090e-04 ( 11.4 sec 24/ 64 done) + CP-SCF ITERATION 5: 6.3265e-05 ( 8.3 sec 64/ 64 done) + *** THE CP-SCF HAS CONVERGED *** + + ... done ( 160.0 sec) +Forming perturbed density Hessian contributions ... done ( 0.3 sec) +2nd integral derivative contribs (SHARK-RI) ... done ( 153.6 sec) +Exchange-correlation Hessian ... done ( 21.6 sec) +Dispersion correction in the Hessian ... done ( 0.4 sec) +Dipole derivatives ... (center of mass: 0.002823, -0.005676 -0.011101)done ( 0.2 sec) + +Total SCF Hessian time: 0 days 0 hours 9 min 31 sec + +Writing the Hessian file to the disk ... done + + +Maximum memory used throughout the entire SCFHESS-calculation: 2063.6 MB + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: -33.01 cm**-1 ***imaginary mode*** + 7: 16.27 cm**-1 + 8: 25.64 cm**-1 + 9: 39.59 cm**-1 + 10: 50.28 cm**-1 + 11: 52.63 cm**-1 + 12: 66.15 cm**-1 + 13: 89.35 cm**-1 + 14: 94.27 cm**-1 + 15: 102.74 cm**-1 + 16: 121.39 cm**-1 + 17: 131.04 cm**-1 + 18: 138.98 cm**-1 + 19: 155.81 cm**-1 + 20: 162.43 cm**-1 + 21: 167.80 cm**-1 + 22: 168.41 cm**-1 + 23: 208.48 cm**-1 + 24: 242.09 cm**-1 + 25: 255.16 cm**-1 + 26: 263.76 cm**-1 + 27: 287.41 cm**-1 + 28: 336.12 cm**-1 + 29: 390.57 cm**-1 + 30: 403.27 cm**-1 + 31: 436.59 cm**-1 + 32: 487.40 cm**-1 + 33: 510.61 cm**-1 + 34: 542.11 cm**-1 + 35: 730.20 cm**-1 + 36: 730.58 cm**-1 + 37: 732.50 cm**-1 + 38: 737.04 cm**-1 + 39: 745.58 cm**-1 + 40: 762.99 cm**-1 + 41: 787.24 cm**-1 + 42: 808.06 cm**-1 + 43: 845.48 cm**-1 + 44: 889.76 cm**-1 + 45: 909.71 cm**-1 + 46: 911.43 cm**-1 + 47: 920.32 cm**-1 + 48: 945.29 cm**-1 + 49: 977.07 cm**-1 + 50: 1008.49 cm**-1 + 51: 1011.17 cm**-1 + 52: 1022.54 cm**-1 + 53: 1036.38 cm**-1 + 54: 1046.72 cm**-1 + 55: 1059.60 cm**-1 + 56: 1063.73 cm**-1 + 57: 1076.99 cm**-1 + 58: 1082.50 cm**-1 + 59: 1089.15 cm**-1 + 60: 1093.37 cm**-1 + 61: 1094.52 cm**-1 + 62: 1095.70 cm**-1 + 63: 1104.51 cm**-1 + 64: 1113.18 cm**-1 + 65: 1146.23 cm**-1 + 66: 1166.62 cm**-1 + 67: 1199.48 cm**-1 + 68: 1215.02 cm**-1 + 69: 1229.15 cm**-1 + 70: 1237.54 cm**-1 + 71: 1252.00 cm**-1 + 72: 1263.31 cm**-1 + 73: 1272.63 cm**-1 + 74: 1288.75 cm**-1 + 75: 1295.02 cm**-1 + 76: 1305.13 cm**-1 + 77: 1320.15 cm**-1 + 78: 1322.62 cm**-1 + 79: 1330.36 cm**-1 + 80: 1333.47 cm**-1 + 81: 1336.20 cm**-1 + 82: 1339.65 cm**-1 + 83: 1341.72 cm**-1 + 84: 1344.52 cm**-1 + 85: 1348.68 cm**-1 + 86: 1351.22 cm**-1 + 87: 1358.46 cm**-1 + 88: 1384.84 cm**-1 + 89: 1388.49 cm**-1 + 90: 1405.63 cm**-1 + 91: 1419.42 cm**-1 + 92: 1421.45 cm**-1 + 93: 1422.44 cm**-1 + 94: 1423.40 cm**-1 + 95: 1427.25 cm**-1 + 96: 1428.65 cm**-1 + 97: 1429.52 cm**-1 + 98: 1487.35 cm**-1 + 99: 1487.85 cm**-1 + 100: 1489.00 cm**-1 + 101: 1490.45 cm**-1 + 102: 1491.13 cm**-1 + 103: 1492.08 cm**-1 + 104: 1493.54 cm**-1 + 105: 1494.23 cm**-1 + 106: 1496.62 cm**-1 + 107: 1501.11 cm**-1 + 108: 1503.69 cm**-1 + 109: 1504.30 cm**-1 + 110: 1506.32 cm**-1 + 111: 1507.13 cm**-1 + 112: 1511.16 cm**-1 + 113: 1513.91 cm**-1 + 114: 1515.19 cm**-1 + 115: 1517.24 cm**-1 + 116: 3026.36 cm**-1 + 117: 3026.81 cm**-1 + 118: 3027.04 cm**-1 + 119: 3028.03 cm**-1 + 120: 3028.11 cm**-1 + 121: 3029.63 cm**-1 + 122: 3030.28 cm**-1 + 123: 3031.60 cm**-1 + 124: 3032.76 cm**-1 + 125: 3034.73 cm**-1 + 126: 3037.88 cm**-1 + 127: 3040.87 cm**-1 + 128: 3042.59 cm**-1 + 129: 3043.94 cm**-1 + 130: 3049.39 cm**-1 + 131: 3050.43 cm**-1 + 132: 3050.90 cm**-1 + 133: 3051.22 cm**-1 + 134: 3052.87 cm**-1 + 135: 3056.50 cm**-1 + 136: 3059.03 cm**-1 + 137: 3062.83 cm**-1 + 138: 3066.86 cm**-1 + 139: 3071.48 cm**-1 + 140: 3074.03 cm**-1 + 141: 3080.84 cm**-1 + 142: 3087.03 cm**-1 + 143: 3090.54 cm**-1 + 144: 3092.04 cm**-1 + 145: 3095.14 cm**-1 + 146: 3121.20 cm**-1 + 147: 3121.22 cm**-1 + 148: 3129.34 cm**-1 + 149: 3130.00 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the Cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 69 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 70 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 71 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 72 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 73 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 75 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 76 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 77 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 78 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 79 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 80 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 81 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 83 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 84 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 85 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 86 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 87 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 88 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 89 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 90 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 91 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 92 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 93 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 94 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 95 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 96 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 97 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 98 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 99 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 100 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 101 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 102 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 103 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 104 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 105 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 106 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 107 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 108 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 109 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 110 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 111 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 112 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 113 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 114 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 115 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 116 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 117 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 118 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 119 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 120 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 121 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 122 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 123 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 124 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 125 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 126 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 127 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 128 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 129 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 130 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 131 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 132 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 133 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 134 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 135 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 136 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 137 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 138 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 139 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 140 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 141 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 142 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 143 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 144 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 145 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 146 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 147 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 148 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 149 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 0.020715 -0.097292 0.098890 0.087937 0.111540 -0.076510 + 1 -0.025648 0.100826 -0.124146 -0.053640 -0.028142 0.046569 + 2 0.103113 0.039532 -0.060613 0.014181 0.002579 0.032589 + 3 0.003213 -0.074213 0.035126 0.022076 0.101708 0.011712 + 4 -0.038337 0.112642 -0.061545 -0.016363 -0.058807 -0.036907 + 5 0.052518 0.093914 0.029419 0.037936 -0.085361 -0.084407 + 6 0.007198 -0.020912 0.028727 0.036329 0.001781 -0.042762 + 7 -0.008638 0.013380 -0.044623 0.003762 0.090432 0.007822 + 8 0.024912 0.021429 0.034896 -0.010274 0.070635 0.024280 + 9 -0.010975 -0.002747 -0.028542 -0.015882 0.006258 0.012152 + 10 -0.019590 0.026906 0.012988 0.033942 0.060669 -0.037237 + 11 -0.021163 0.073218 0.117542 0.009293 0.003804 -0.030018 + 12 -0.007698 0.028510 -0.024060 -0.005579 -0.002254 -0.003866 + 13 0.009366 -0.040844 0.010250 0.044527 0.086789 -0.032302 + 14 -0.048808 0.048020 0.109523 -0.021143 0.006651 0.004947 + 15 0.001140 -0.000701 -0.011106 0.000928 -0.016428 0.012027 + 16 0.023206 -0.044141 0.059854 0.079990 0.048508 -0.015281 + 17 -0.056137 -0.045305 0.012765 -0.096093 0.066574 0.011524 + 18 -0.004435 0.016117 -0.007994 -0.003141 0.000875 -0.002956 + 19 0.022949 -0.091437 0.067128 0.035245 0.033005 -0.033331 + 20 -0.037067 -0.036988 -0.008158 -0.023887 0.025674 0.087326 + 21 0.003068 0.005396 -0.008801 -0.009560 -0.036292 0.015158 + 22 0.048560 -0.075079 0.086549 0.052875 -0.022135 0.025586 + 23 -0.081452 -0.121560 -0.065434 -0.095606 0.045432 -0.013701 + 24 -0.002120 0.006623 -0.002498 -0.008987 -0.009994 0.006411 + 25 0.015823 -0.099547 0.089525 -0.035279 -0.056173 -0.009499 + 26 0.000299 -0.081680 -0.097673 0.061917 -0.004468 0.087882 + 27 0.000180 0.014279 -0.012757 -0.018570 -0.038538 0.012675 + 28 0.052302 -0.073652 0.074259 -0.026610 -0.083882 0.050470 + 29 -0.085868 -0.121972 -0.093488 0.005504 -0.032824 -0.046901 + 30 -0.000084 0.000679 -0.004219 -0.015241 -0.028397 0.013325 + 31 -0.008874 -0.066874 0.066363 -0.078236 -0.097355 0.020051 + 32 0.051616 -0.075054 -0.116255 0.103211 -0.053558 0.018044 + 33 -0.003033 0.027259 -0.016619 -0.015709 -0.024498 0.008661 + 34 0.034953 -0.036857 0.023081 -0.073388 -0.079855 0.040315 + 35 -0.063921 -0.057811 -0.053325 0.089787 -0.081604 -0.047646 + 36 0.001079 0.000059 -0.007440 -0.020602 -0.043124 0.014401 + 37 -0.035854 0.002229 0.008015 -0.034615 -0.059330 0.032532 + 38 0.089459 -0.022037 -0.061741 0.018452 -0.042502 -0.056555 + 39 -0.004798 0.041159 -0.017579 -0.009745 -0.003618 0.006473 + 40 0.008063 0.032679 -0.052860 -0.036993 -0.002934 -0.003007 + 41 -0.031803 0.043697 0.046140 0.060540 -0.040086 -0.001030 + 42 0.000988 0.005048 -0.009618 -0.023103 -0.044608 0.013197 + 43 -0.056884 0.093616 -0.063199 0.058124 0.043379 0.009149 + 44 0.105166 0.066387 0.032875 -0.115129 0.045549 -0.065192 + 45 -0.005363 0.054000 -0.017063 -0.007210 0.014276 0.005522 + 46 -0.016541 0.123143 -0.131016 0.047178 0.117194 -0.061614 + 47 -0.007828 0.156984 0.164327 -0.038152 0.068353 0.071966 + 48 0.025669 -0.148555 0.129633 0.103879 0.202763 -0.064461 + 49 -0.028262 0.090694 -0.076766 -0.022320 -0.018634 -0.003885 + 50 0.123592 -0.056103 -0.133097 -0.044725 0.198569 0.220947 + 51 0.032523 -0.030481 0.115622 0.135376 -0.041101 -0.200191 + 52 0.010039 0.031728 -0.209442 -0.096219 0.102848 0.197879 + 53 0.103417 0.045875 -0.057932 0.018642 -0.011688 0.020293 + 54 0.018236 -0.130732 0.100941 0.076764 0.181936 -0.034390 + 55 -0.048696 0.169403 -0.134749 -0.071414 -0.142920 0.012207 + 56 0.120801 0.085005 -0.060165 0.050118 -0.108294 -0.051195 + 57 -0.000401 -0.018993 0.004013 0.008102 0.013045 0.000283 + 58 -0.035866 0.127062 -0.108934 -0.046871 -0.072111 0.010190 + 59 0.034106 0.201807 0.098921 0.099625 -0.291814 -0.272630 + 60 -0.009815 -0.152568 0.021672 -0.025636 0.263119 0.133023 + 61 -0.074143 0.188374 0.021296 0.025789 -0.196097 -0.185572 + 62 0.052884 0.087737 0.026296 0.034317 -0.073200 -0.073890 + 63 0.020012 0.055570 0.041499 0.080478 -0.150431 -0.151347 + 64 0.024460 -0.058821 -0.121838 -0.031660 0.207346 0.102690 + 65 0.024111 0.028046 0.038649 -0.006668 0.058419 0.015043 + 66 0.011744 -0.072713 0.057568 0.046093 0.082653 -0.020396 + 67 -0.009733 -0.000117 -0.001371 0.027722 0.104330 -0.014085 + 68 0.041945 -0.082066 -0.030228 -0.063616 0.256929 0.163761 + 69 -0.023897 -0.046158 -0.055944 -0.051856 0.035454 0.059252 + 70 -0.050169 0.085591 0.095119 0.069307 -0.007895 -0.101026 + 71 -0.020358 0.066223 0.110291 0.004331 0.010065 -0.022497 + 72 -0.015990 0.027787 -0.046873 -0.027522 -0.000277 0.019104 + 73 -0.020745 0.037058 -0.023376 0.010638 0.071183 -0.011456 + 74 -0.035126 0.145736 0.195092 0.059227 -0.064124 -0.108117 + 75 0.007976 0.068194 0.003710 0.027634 -0.015742 -0.027653 + 76 0.021295 -0.102656 -0.065739 -0.002490 0.145540 -0.045544 + 77 -0.048477 0.056927 0.118539 -0.013982 0.000066 0.004255 + 78 -0.029120 0.038611 -0.060236 -0.039135 0.014514 -0.004066 + 79 0.008439 -0.024092 0.042091 0.064986 0.062975 -0.025983 + 80 -0.065397 0.099223 0.170188 0.011387 -0.044997 0.021855 + 81 0.008553 -0.030164 -0.046561 0.012759 -0.023048 0.053058 + 82 0.041038 0.028489 0.120473 0.180109 -0.017069 0.036541 + 83 -0.059353 -0.058862 0.001229 -0.114552 0.078509 0.002153 + 84 0.005043 -0.006658 0.031323 -0.002668 -0.035323 -0.003475 + 85 0.014251 -0.073339 0.028443 0.034856 0.080445 -0.038989 + 86 -0.072580 -0.104971 -0.035935 -0.186574 0.123086 -0.040522 + 87 -0.015829 0.015168 -0.033185 0.012774 0.023870 -0.018172 + 88 0.046077 -0.057294 0.083348 0.083432 0.005060 0.025603 + 89 0.004479 0.028704 0.015772 0.074652 -0.021289 0.196637 + 90 -0.003857 0.039591 0.019126 -0.017963 0.023148 -0.014947 + 91 -0.024462 -0.167124 0.035154 -0.073491 0.081637 -0.155884 + 92 -0.027568 -0.021638 -0.001629 -0.002259 0.015992 0.111464 + 93 -0.011994 0.005067 0.016663 -0.065082 -0.060872 0.016469 + 94 0.005332 -0.116594 0.075805 -0.021431 0.003845 -0.049507 + 95 -0.160282 -0.194628 -0.078407 -0.237479 0.085611 -0.145152 + 96 0.026458 -0.004284 -0.041228 0.036750 -0.064107 0.033769 + 97 0.132652 0.008560 0.104303 0.204010 -0.063868 0.168984 + 98 -0.101998 -0.141041 -0.068847 -0.132582 0.055941 -0.048289 + 99 -0.014053 0.000636 0.013198 -0.058258 0.030289 0.001185 + 100 -0.102288 -0.160144 0.108957 -0.181736 -0.044821 -0.174009 + 101 0.028313 -0.067134 -0.102556 0.097518 -0.008239 0.126390 + 102 0.004879 0.008113 -0.006432 0.052566 -0.003122 0.001518 + 103 0.075049 -0.068025 0.078596 0.035288 -0.064262 0.074253 + 104 0.107261 -0.025456 -0.117446 0.198902 -0.017816 0.235965 + 105 0.031142 0.025848 -0.024368 0.005731 -0.064521 0.000051 + 106 0.202553 -0.019067 0.052067 0.081644 -0.077967 0.189837 + 107 -0.125308 -0.136108 -0.087270 -0.022991 -0.033104 -0.081736 + 108 -0.031812 0.018074 -0.017072 -0.054844 -0.044536 0.027095 + 109 -0.026483 -0.102752 0.086307 -0.081553 -0.084061 -0.024561 + 110 -0.223827 -0.170983 -0.073253 -0.092967 -0.034321 -0.171999 + 111 0.025995 0.000149 0.017861 0.024015 -0.040337 0.022337 + 112 0.080850 -0.053914 0.035807 -0.043298 -0.089561 0.067385 + 113 0.209908 -0.052869 -0.166207 0.167787 -0.041855 0.101015 + 114 -0.021178 -0.030999 -0.011000 -0.048332 -0.009616 0.009901 + 115 -0.183476 -0.087776 0.121287 -0.146700 -0.109501 -0.072345 + 116 0.095768 -0.068272 -0.129420 0.121528 -0.051213 0.041029 + 117 0.021848 0.057962 -0.003147 -0.045651 -0.014146 -0.016311 + 118 0.218266 -0.031190 -0.030268 -0.104420 -0.042097 0.078684 + 119 -0.112205 -0.060678 -0.040228 0.099173 -0.091564 -0.056175 + 120 -0.036090 0.039236 -0.047261 0.019455 -0.016639 0.024095 + 121 -0.061326 -0.041189 0.052776 -0.057314 -0.099353 0.019468 + 122 -0.229867 -0.064147 -0.005774 0.119787 -0.114179 -0.081290 + 123 -0.020327 -0.047861 -0.035811 -0.004954 -0.071198 0.004343 + 124 -0.223828 0.025068 0.087039 0.048794 -0.088309 0.073939 + 125 0.138024 -0.025246 -0.080174 -0.003448 -0.033535 -0.066414 + 126 0.033086 -0.006559 0.035423 -0.049777 -0.061323 0.034764 + 127 0.061857 -0.007156 -0.035391 -0.076656 -0.040685 0.009543 + 128 0.259221 -0.038675 -0.132486 -0.056086 -0.012347 -0.094055 + 129 -0.030167 0.058505 -0.058699 0.064515 0.011742 0.004112 + 130 -0.085241 0.050575 -0.005792 0.038099 -0.029069 0.042534 + 131 -0.191787 0.075225 0.123049 0.192638 -0.083452 0.076021 + 132 0.009575 0.086418 0.010162 -0.062263 0.046976 -0.002402 + 133 0.185868 -0.004769 -0.138440 -0.182733 0.043348 -0.088190 + 134 -0.078298 0.050928 0.066686 0.100696 -0.054503 0.021340 + 135 0.028670 -0.007244 0.036901 -0.090655 -0.062305 0.038833 + 136 0.031602 0.069959 -0.117925 -0.029802 0.067789 -0.064105 + 137 0.257178 0.025547 -0.057270 -0.268614 0.085855 -0.187845 + 138 -0.015061 -0.048935 -0.044637 0.018721 -0.105514 -0.002592 + 139 -0.225580 0.143335 0.037745 0.228433 0.003653 0.145455 + 140 0.149070 0.056470 0.008921 -0.160714 0.058888 -0.099068 + 141 -0.018914 0.070935 -0.055216 0.045679 0.037027 -0.016820 + 142 -0.097747 0.153977 -0.069503 0.128939 0.097796 0.018934 + 143 -0.142531 0.208020 0.266450 0.097046 0.036010 0.205667 + 144 -0.001653 0.023354 -0.012503 -0.017320 -0.022751 0.010617 + 145 -0.054882 0.174500 -0.128135 0.107922 0.159681 -0.046828 + 146 0.072508 0.166484 0.136642 -0.145840 0.130282 0.011182 + 147 -0.000219 0.104788 0.011010 -0.037173 0.075158 0.016454 + 148 0.135443 0.065829 -0.244696 -0.106093 0.153721 -0.211665 + 149 -0.044644 0.170017 0.191245 -0.000678 0.058708 0.107970 + 12 13 14 15 16 17 + 0 -0.074565 0.044376 -0.094563 -0.074826 -0.009270 0.007473 + 1 0.027944 -0.006230 0.025994 0.001085 -0.072337 -0.032975 + 2 -0.014531 0.026110 0.056660 -0.032301 -0.119148 -0.023704 + 3 0.025002 0.028465 -0.019614 -0.013946 -0.077637 -0.034184 + 4 -0.043635 -0.014329 -0.035593 -0.016637 0.034723 0.004513 + 5 -0.089236 -0.011540 -0.019907 -0.012325 0.077584 0.025020 + 6 -0.064032 -0.006961 0.014770 -0.033001 -0.110356 -0.055442 + 7 0.018578 0.043538 -0.088385 -0.029976 0.063190 0.039534 + 8 0.095627 0.038952 -0.069671 0.048084 0.149030 0.058896 + 9 -0.013272 -0.013490 0.000567 -0.027755 -0.024953 -0.025981 + 10 -0.006384 0.045455 -0.063182 -0.019305 -0.042398 0.004006 + 11 0.087232 0.038181 -0.027449 0.076569 -0.027205 -0.001086 + 12 -0.001838 0.015670 -0.031273 -0.006637 -0.014627 -0.004437 + 13 -0.039643 0.005096 -0.025572 -0.030324 0.002419 -0.009533 + 14 0.085651 -0.000544 0.023198 0.037312 -0.075871 -0.035796 + 15 -0.002624 -0.000996 0.032937 0.008872 -0.006750 0.009471 + 16 -0.011856 0.029503 0.078651 0.022615 -0.026826 0.039941 + 17 -0.004754 -0.128852 -0.043372 -0.067944 0.020264 -0.134433 + 18 0.009483 -0.002087 -0.000874 0.014277 -0.007714 -0.013330 + 19 0.005709 -0.063578 0.076933 0.083937 0.015883 -0.036099 + 20 -0.065950 -0.004933 0.079023 -0.159358 -0.013672 0.053697 + 21 0.012843 -0.005392 0.015130 0.015460 0.016487 0.002840 + 22 0.022246 -0.045723 0.120064 0.028988 0.046899 -0.027388 + 23 -0.103048 -0.066818 0.011460 -0.003205 -0.028702 0.075453 + 24 0.011017 -0.019605 0.029375 0.015030 0.014417 0.002831 + 25 0.043072 -0.077102 0.074586 0.028082 0.013924 0.021371 + 26 -0.130548 0.046936 0.037575 0.008754 0.061726 -0.001517 + 27 0.016963 0.004942 -0.013198 0.007754 0.014877 0.006601 + 28 0.015026 -0.059965 0.006972 -0.030350 0.031039 -0.000728 + 29 -0.038384 0.092336 0.052364 0.127755 -0.001617 0.059029 + 30 0.011560 -0.016396 0.025349 0.019504 0.032081 0.016892 + 31 0.008261 0.042811 -0.017279 -0.056964 0.004175 0.038663 + 32 0.005400 -0.035242 -0.075672 0.138106 -0.005712 -0.066494 + 33 0.017127 0.005049 -0.008619 0.008209 0.019960 0.006384 + 34 -0.026773 0.040787 -0.102701 -0.007336 -0.034190 0.032092 + 35 0.107013 0.047641 0.006732 -0.026786 0.027656 -0.096015 + 36 0.017301 -0.000119 -0.002122 0.014636 0.030733 0.017418 + 37 -0.025072 0.095392 -0.083353 -0.008897 -0.009690 -0.069687 + 38 0.105003 -0.060845 -0.071060 -0.051629 -0.071704 0.104853 + 39 0.013528 -0.015763 0.023714 0.017528 0.038093 0.018979 + 40 -0.023510 0.066925 -0.063354 0.036368 -0.031882 -0.039356 + 41 0.087160 -0.045908 -0.032487 -0.149626 -0.005284 0.032942 + 42 0.019543 0.011401 -0.016122 0.008477 0.028024 0.009803 + 43 -0.001228 -0.033173 -0.021319 0.017637 -0.025254 0.015043 + 44 0.001661 0.069724 0.065347 -0.053479 0.038723 -0.053127 + 45 0.006825 -0.031858 0.051283 0.031635 0.053111 0.030641 + 46 0.031697 -0.060604 0.103081 -0.021628 0.030266 0.019533 + 47 -0.115881 -0.009046 0.000899 0.111836 -0.009173 0.003489 + 48 -0.033666 0.088650 -0.154411 -0.079745 0.027974 0.041705 + 49 -0.010776 0.003404 -0.031611 -0.017764 0.002271 0.001074 + 50 0.208276 0.105150 0.089780 0.014819 -0.261136 -0.046080 + 51 -0.265348 -0.015215 -0.076445 -0.141567 0.000669 -0.004749 + 52 0.170434 0.047260 0.089657 0.013071 -0.253814 -0.074939 + 53 -0.032116 0.020456 0.057083 -0.037918 -0.115474 -0.024033 + 54 -0.004250 0.074058 -0.114866 -0.054984 -0.003378 0.019749 + 55 -0.018273 -0.062453 0.069754 0.022391 -0.053336 -0.055582 + 56 -0.160179 -0.016568 0.083143 -0.091074 -0.143138 -0.041646 + 57 -0.012874 -0.007351 0.038340 -0.010186 -0.137901 -0.070523 + 58 -0.008634 -0.022982 0.018393 -0.000060 -0.038893 -0.027708 + 59 -0.311866 -0.084054 -0.034408 -0.056117 0.150178 0.028723 + 60 0.208634 0.082484 -0.053592 0.040343 -0.039841 -0.009623 + 61 -0.183969 -0.065590 -0.084990 -0.027043 0.169640 0.031843 + 62 -0.075848 -0.007248 -0.020054 -0.009323 0.075071 0.025365 + 63 -0.224478 -0.053390 0.061096 -0.072091 -0.192285 -0.095546 + 64 0.093099 0.066101 -0.135926 -0.042143 0.227076 0.104858 + 65 0.084528 0.035680 -0.065338 0.046407 0.137448 0.053864 + 66 -0.012766 0.024670 -0.007372 -0.022025 -0.118810 -0.048827 + 67 0.015702 0.056324 -0.087621 -0.024995 0.005111 0.023048 + 68 0.252325 0.087025 -0.136122 0.061215 0.320801 0.133673 + 69 -0.004590 -0.054063 0.029698 -0.063174 -0.005827 -0.046810 + 70 -0.021606 0.064018 -0.030690 0.012625 -0.217137 -0.039272 + 71 0.088501 0.033744 -0.026962 0.071585 -0.015336 -0.000159 + 72 0.008696 0.005705 -0.029711 -0.017097 0.006462 -0.000990 + 73 0.017993 0.052279 -0.091373 -0.020366 0.022633 0.031476 + 74 0.069937 0.080597 -0.026099 0.120694 -0.169941 -0.018782 + 75 0.025478 0.069890 -0.054001 0.045289 -0.007681 0.036475 + 76 -0.103759 -0.080483 -0.123057 -0.094569 0.124620 -0.080092 + 77 0.093534 0.011918 0.030266 0.047302 -0.086333 -0.025687 + 78 -0.014573 0.000271 -0.092102 -0.051433 -0.015385 -0.036656 + 79 -0.016321 0.033782 0.022699 -0.001309 -0.039251 0.019294 + 80 0.139184 0.066026 0.111012 0.083972 -0.187739 0.019356 + 81 -0.059011 0.015727 0.087111 -0.062603 0.004043 0.075870 + 82 0.018842 0.199580 0.217796 0.029110 -0.120643 0.232952 + 83 -0.010609 -0.159999 -0.068807 -0.069202 0.037834 -0.169294 + 84 0.043508 -0.028903 0.057344 0.087521 -0.008683 -0.023179 + 85 -0.028569 -0.042627 0.007587 0.012820 0.014854 -0.045400 + 86 -0.023158 -0.280945 -0.175096 -0.061300 0.102583 -0.313217 + 87 -0.024824 0.043726 -0.003746 0.016223 -0.044446 0.052670 + 88 0.006403 -0.001126 0.136106 0.008575 0.014963 0.011894 + 89 -0.075022 0.129801 0.192889 -0.303966 -0.026716 0.166434 + 90 0.050727 -0.042513 -0.045609 0.011156 0.005842 -0.111496 + 91 0.010037 -0.205618 -0.048758 0.248021 0.027354 -0.145371 + 92 -0.066412 0.023155 0.103406 -0.191526 -0.015881 0.074586 + 93 0.039827 -0.033772 0.017075 -0.035193 -0.001641 0.037436 + 94 0.021769 -0.102499 0.079072 0.090387 0.007976 -0.000949 + 95 -0.097730 -0.172674 -0.059322 0.094057 -0.100370 0.128670 + 96 -0.010295 0.032203 0.009108 0.067778 0.055315 -0.015398 + 97 0.019771 0.069688 0.194944 -0.086998 0.119842 -0.084865 + 98 -0.101727 -0.094929 -0.006356 0.023077 -0.046915 0.089399 + 99 -0.007861 -0.086235 0.027339 -0.028608 -0.005823 0.020170 + 100 0.117900 -0.113573 0.073330 0.115767 -0.090421 0.128138 + 101 -0.147268 0.057289 0.037738 -0.010572 0.086420 -0.026917 + 102 0.020809 0.017230 0.079775 0.063280 0.033683 -0.021004 + 103 0.005057 -0.057328 0.068535 -0.019361 0.065235 -0.031560 + 104 -0.195961 0.088495 0.036574 -0.066432 0.156498 -0.099851 + 105 0.067138 -0.022030 -0.077448 0.044874 -0.007787 -0.032906 + 106 -0.028947 -0.171333 -0.082452 -0.091271 0.079369 -0.126913 + 107 -0.029258 0.121584 0.077620 0.141387 -0.012925 0.092443 + 108 -0.023640 0.075766 -0.019136 -0.044398 0.020229 0.041593 + 109 0.039270 -0.004962 0.057608 0.004593 0.005002 0.064301 + 110 -0.002653 0.194829 0.137328 0.179402 -0.044819 0.173955 + 111 0.056019 -0.078682 0.045479 -0.010029 0.058794 -0.028140 + 112 -0.017818 -0.033448 -0.091959 0.002655 -0.011382 0.011428 + 113 -0.034408 -0.174060 -0.202306 0.237132 -0.029376 -0.118399 + 114 -0.042573 0.004020 0.068574 0.072741 0.032323 0.078811 + 115 0.056030 0.195172 0.121403 -0.170084 0.030506 0.091251 + 116 -0.004006 -0.073773 -0.111675 0.163330 -0.012207 -0.082118 + 117 0.051543 -0.010515 -0.024660 -0.062105 -0.014796 0.073579 + 118 -0.090142 -0.092204 -0.220312 0.095997 -0.126657 0.182666 + 119 0.121324 0.082303 0.037820 -0.049599 0.053055 -0.137678 + 120 -0.011343 0.044848 -0.025165 0.061782 0.035493 -0.083472 + 121 0.007543 0.107905 -0.035959 -0.062793 0.015902 -0.044554 + 122 0.162168 0.165069 0.117407 -0.115561 0.113450 -0.233392 + 123 0.024888 0.037850 0.010669 0.059476 0.049513 -0.038695 + 124 -0.022458 0.174638 -0.012689 -0.079599 0.098291 -0.253990 + 125 0.103707 -0.082771 -0.089210 -0.035910 -0.099630 0.153914 + 126 0.013212 -0.032883 -0.028846 -0.025458 0.015494 0.086896 + 127 -0.026412 0.052279 -0.116574 0.030013 -0.065097 0.026435 + 128 0.102145 -0.136513 -0.130411 0.011692 -0.167512 0.273940 + 129 0.049365 -0.094822 0.018154 0.016340 0.012899 0.081331 + 130 -0.007495 0.033572 -0.077616 -0.022335 -0.018305 -0.040458 + 131 0.116521 -0.107176 -0.057417 -0.248739 0.015810 0.034873 + 132 -0.029969 0.025012 0.086409 0.027826 0.079283 -0.033223 + 133 -0.055108 0.132621 -0.035135 0.147322 -0.055112 -0.038708 + 134 0.097366 -0.064914 -0.042777 -0.178250 -0.001389 0.035503 + 135 -0.043141 0.081163 -0.060793 0.081812 0.011435 -0.031320 + 136 0.010919 0.033918 0.041622 -0.003587 0.010312 -0.035759 + 137 0.018266 0.187953 0.168963 -0.084644 0.097746 -0.141778 + 138 0.097112 0.001012 -0.057732 -0.091452 0.016601 0.024640 + 139 -0.022374 -0.167751 -0.130071 0.056607 -0.088032 0.115420 + 140 0.002917 0.104434 0.095231 -0.057955 0.055264 -0.079310 + 141 0.056892 -0.104999 0.093458 -0.021994 0.064225 0.090955 + 142 0.005926 -0.134592 0.030789 0.026351 -0.017578 0.088702 + 143 -0.159001 -0.130914 -0.119334 0.191740 -0.088553 0.117334 + 144 0.014410 -0.003695 0.007786 0.017460 0.036662 0.016311 + 145 0.033366 -0.146412 0.141268 -0.009608 0.035492 0.083504 + 146 -0.155141 0.079400 0.103640 0.146463 0.052982 -0.092982 + 147 -0.060974 -0.022293 0.107899 0.118080 0.079362 0.002518 + 148 0.078938 0.077549 0.238513 -0.110189 0.119917 -0.109427 + 149 -0.126287 -0.042512 -0.032423 0.131954 -0.031058 0.034909 + 18 19 20 21 22 23 + 0 0.040656 0.023115 0.058631 -0.032201 0.060180 -0.095696 + 1 -0.008459 -0.010648 0.051590 0.006609 -0.028876 0.018971 + 2 0.000873 0.015409 -0.011538 -0.035623 0.071626 -0.052300 + 3 -0.010363 -0.016625 0.075599 0.021146 -0.069608 0.091723 + 4 0.018543 -0.000108 0.047467 0.008907 -0.019427 -0.031357 + 5 0.014757 -0.001920 0.004840 0.029735 -0.050454 0.027174 + 6 -0.009345 -0.023699 0.062133 0.024696 -0.063828 0.098331 + 7 0.033722 0.027027 0.027286 -0.027069 0.050689 -0.087608 + 8 -0.000485 -0.002252 0.034503 0.045126 -0.108845 0.052472 + 9 0.021999 -0.017155 0.082032 0.051949 -0.087344 -0.054200 + 10 -0.003666 0.024895 0.010375 -0.069031 0.098508 -0.000558 + 11 -0.056894 0.000362 0.032382 -0.035339 -0.009335 0.092642 + 12 0.002224 -0.000774 0.112675 0.011838 -0.070512 -0.000777 + 13 0.000277 -0.015519 -0.081639 0.013421 0.012641 0.123120 + 14 -0.014860 -0.005891 -0.007723 -0.005893 0.033053 -0.126740 + 15 -0.002807 0.000632 0.043599 0.041211 -0.098216 -0.046844 + 16 -0.028914 0.013809 -0.148033 0.042821 -0.056447 0.027620 + 17 0.054762 -0.089884 -0.026232 0.036634 0.082641 -0.001338 + 18 -0.011029 -0.015833 0.020432 0.032565 -0.063391 -0.031479 + 19 -0.068776 -0.046521 -0.105151 0.034183 -0.048865 -0.046625 + 20 0.130571 0.050734 -0.060694 0.061156 -0.002769 0.047151 + 21 0.005675 -0.003267 0.066524 0.006381 -0.025620 -0.034027 + 22 0.028543 -0.053500 -0.009244 0.051714 0.013277 -0.036277 + 23 -0.080852 0.108553 -0.067264 -0.070248 -0.097313 -0.013287 + 24 0.001592 -0.001217 -0.017640 0.023350 -0.028974 -0.036238 + 25 0.064351 0.053576 0.088129 0.004514 0.016574 -0.008452 + 26 -0.135776 -0.087073 0.036765 -0.087874 -0.015747 -0.027026 + 27 -0.001839 0.004473 -0.006520 -0.012243 0.013060 -0.000396 + 28 0.003885 0.053279 0.113801 -0.103736 -0.002483 0.018605 + 29 0.015349 -0.067910 0.097835 0.086435 0.118580 0.009360 + 30 -0.001886 0.008041 -0.009375 -0.022607 0.035170 -0.001476 + 31 -0.014039 -0.036043 0.098611 -0.080541 0.015500 0.033008 + 32 0.049700 0.119532 0.047162 0.057895 0.055205 0.024782 + 33 -0.008420 0.000038 -0.106378 0.000507 0.035343 -0.000135 + 34 -0.044403 -0.010521 0.022562 0.039012 0.043925 0.026342 + 35 0.103243 0.021531 -0.049827 -0.121731 -0.077843 0.011366 + 36 -0.005660 0.007091 -0.073078 -0.032933 0.071775 0.028518 + 37 -0.028195 0.029912 -0.078726 0.069421 -0.016575 -0.011212 + 38 0.044451 -0.108910 -0.061933 -0.046865 -0.049512 -0.009726 + 39 -0.009901 0.008458 -0.100619 -0.024611 0.077572 0.020520 + 40 0.048301 -0.023794 -0.128709 0.025634 -0.066170 -0.035143 + 41 -0.144707 0.015962 -0.001151 0.103660 0.038566 -0.012163 + 42 -0.013880 0.004401 -0.154985 -0.010636 0.076325 0.020276 + 43 0.021242 -0.022818 -0.037702 0.014204 -0.036284 -0.025895 + 44 -0.058450 0.038549 0.007351 0.044536 0.010465 -0.009697 + 45 -0.002047 0.016705 -0.057287 -0.065909 0.116142 0.057105 + 46 -0.017709 0.016305 0.106056 -0.024506 0.025665 0.016315 + 47 0.071092 -0.011795 0.018891 -0.044019 -0.015664 0.005676 + 48 0.052083 0.052077 0.069056 -0.081977 0.133285 -0.141871 + 49 0.016067 0.007923 0.052290 -0.012231 0.012179 -0.048504 + 50 -0.047933 0.028416 0.011761 -0.098848 0.122496 0.045868 + 51 0.084652 0.022141 0.024499 -0.013376 0.098429 -0.272014 + 52 -0.040613 0.002185 0.054262 -0.055686 0.057112 0.022986 + 53 0.004992 0.015141 -0.014312 -0.033117 0.073429 -0.066968 + 54 0.029628 0.030631 0.071997 -0.050543 0.066408 -0.052052 + 55 -0.023391 -0.050405 0.048543 0.084745 -0.161137 0.125030 + 56 0.035210 0.017839 -0.042157 -0.031791 0.125061 -0.212986 + 57 -0.025972 -0.036661 0.078655 0.042625 -0.109439 0.148030 + 58 -0.003708 -0.015135 0.053909 0.020539 -0.050826 0.024948 + 59 0.043709 -0.008980 -0.008029 0.051953 -0.059617 0.001994 + 60 -0.029651 -0.016569 0.102049 0.029625 -0.118326 0.140671 + 61 0.039734 -0.010981 0.051078 0.049549 -0.080692 -0.009833 + 62 0.013126 -0.001509 0.006073 0.028712 -0.050687 0.028555 + 63 -0.013201 -0.029684 0.043978 0.005782 -0.022866 0.143560 + 64 0.086192 0.033690 0.035724 0.039200 -0.028523 -0.187927 + 65 -0.002799 -0.002807 0.033270 0.041094 -0.102754 0.058325 + 66 -0.019896 -0.016917 0.056964 0.004192 -0.040698 0.121527 + 67 0.012186 0.029357 0.018154 -0.060750 0.091723 -0.031607 + 68 0.043027 0.009173 0.051660 0.101701 -0.183646 -0.065832 + 69 0.070421 -0.036098 0.041196 0.114252 -0.096332 -0.227842 + 70 -0.067497 0.040474 0.021939 -0.167728 0.200875 0.070274 + 71 -0.049029 -0.001994 0.028374 -0.024481 -0.015936 0.073725 + 72 0.024010 0.001204 0.123483 0.025076 -0.070989 -0.094672 + 73 0.017256 0.035224 0.038457 -0.064497 0.091701 -0.076739 + 74 -0.133485 0.026418 0.072547 -0.152613 0.078049 0.248757 + 75 -0.042629 0.020905 0.150453 -0.020754 -0.104885 0.104945 + 76 0.038120 -0.095413 -0.073233 0.045667 0.021939 0.382014 + 77 -0.021914 0.003381 -0.005221 -0.011611 0.029311 -0.141261 + 78 0.035578 -0.007109 0.178914 -0.019358 0.001106 -0.034776 + 79 -0.017316 0.012311 -0.100647 0.010145 -0.002960 0.032688 + 80 -0.038790 0.063986 -0.013781 -0.035416 0.040148 -0.391519 + 81 0.053011 0.048491 0.012635 0.070676 -0.136323 -0.004021 + 82 -0.013857 0.165903 -0.182010 0.049349 -0.151775 -0.052231 + 83 0.052078 -0.117377 -0.019877 0.035371 0.099785 0.013392 + 84 -0.054432 -0.028309 0.043672 0.038847 -0.110002 -0.144548 + 85 -0.031688 -0.052213 -0.125326 0.035838 -0.008458 0.075710 + 86 0.032218 -0.229645 0.017063 0.022888 0.172336 0.061912 + 87 -0.053348 0.044062 -0.039642 0.013760 -0.126228 -0.002121 + 88 0.029892 -0.027594 -0.092858 0.082025 -0.027662 -0.010072 + 89 0.307672 0.105394 -0.055750 0.147785 0.018530 0.126083 + 90 0.014048 -0.098747 0.023001 0.065233 0.001734 -0.035614 + 91 -0.273389 -0.092057 -0.107006 -0.073963 -0.079047 -0.130931 + 92 0.170840 0.059090 -0.059824 0.082347 0.003795 0.063629 + 93 0.104997 0.076164 0.119024 0.016115 -0.004246 -0.006970 + 94 -0.035750 0.027414 -0.047895 0.012084 -0.046959 -0.053560 + 95 -0.172061 0.266364 -0.123575 -0.136988 -0.197900 -0.038243 + 96 -0.076884 -0.068114 0.139587 -0.048851 -0.009265 -0.057064 + 97 0.141165 -0.220836 0.049649 0.131958 0.123896 -0.002357 + 98 -0.105407 0.149529 -0.082742 -0.087851 -0.123592 -0.020546 + 99 -0.020204 0.073580 -0.103175 -0.010561 -0.116048 -0.049907 + 100 0.197616 0.195930 0.083875 0.139656 0.061340 0.023817 + 101 -0.165869 -0.122070 0.039891 -0.118073 -0.023699 -0.033991 + 102 0.017672 -0.086392 -0.030226 0.106972 0.014268 -0.060486 + 103 -0.004460 -0.014868 0.091789 -0.070211 -0.005279 -0.020285 + 104 -0.254334 -0.223968 0.041483 -0.204604 -0.046292 -0.052623 + 105 0.061214 0.086886 -0.005810 0.023291 0.033804 0.026831 + 106 -0.088086 0.162145 0.057878 -0.247309 -0.125911 0.003480 + 107 0.035889 -0.098815 0.111401 0.121149 0.148554 0.011944 + 108 -0.067609 -0.080662 0.000923 -0.064423 0.011071 0.007926 + 109 0.055024 -0.002380 0.138541 -0.021480 0.059637 0.023019 + 110 0.092979 -0.173194 0.141452 0.217464 0.223231 0.018147 + 111 0.036874 0.067478 0.000738 -0.111442 -0.017938 -0.002519 + 112 -0.031350 0.061959 0.101842 -0.016281 0.041135 0.038785 + 113 0.024285 0.295043 0.054488 0.157543 0.093253 0.034829 + 114 -0.034149 -0.035602 0.065398 0.037927 0.109331 -0.005015 + 115 0.015908 -0.228683 0.075040 -0.191610 -0.032715 0.019610 + 116 0.043640 0.168574 0.049254 0.082420 0.063494 0.028067 + 117 -0.020353 -0.085633 -0.175787 -0.013466 -0.005276 -0.020301 + 118 -0.105918 -0.023468 0.082515 0.206167 0.156201 0.029630 + 119 0.119355 0.029147 -0.061499 -0.163381 -0.104274 0.011447 + 120 -0.003584 0.071768 -0.162788 0.067565 0.037051 -0.010571 + 121 -0.011120 -0.005072 -0.001674 -0.053753 -0.015896 0.024211 + 122 0.159431 0.037214 -0.095864 -0.271506 -0.178101 0.007033 + 123 0.082876 0.023152 -0.073160 -0.122496 0.039811 0.048366 + 124 -0.126731 0.201165 -0.045182 0.129040 0.013961 -0.004458 + 125 0.064613 -0.152457 -0.069943 -0.057233 -0.055334 -0.012363 + 126 -0.086003 -0.005030 -0.008001 0.011157 0.136789 0.048476 + 127 0.026079 -0.059843 -0.096992 0.035828 -0.033533 -0.015522 + 128 0.130441 -0.262680 -0.088585 -0.100099 -0.073259 -0.015561 + 129 0.016512 -0.034654 -0.099159 -0.056318 0.063951 0.015110 + 130 -0.045299 0.021059 -0.093410 0.093999 -0.019229 -0.030899 + 131 -0.300749 0.088700 0.057354 0.217205 0.116374 -0.005717 + 132 -0.038456 0.057669 -0.073234 0.002352 0.098846 0.018416 + 133 0.223561 -0.105128 -0.184607 -0.106315 -0.150635 -0.038809 + 134 -0.187720 0.034200 0.012084 0.135510 0.059106 -0.010936 + 135 0.053156 -0.008669 -0.243755 -0.019927 0.031951 0.004541 + 136 0.011203 0.004970 -0.029564 0.013723 -0.033356 -0.023830 + 137 -0.070998 0.084553 0.014799 0.043300 0.012315 -0.007483 + 138 -0.094257 0.004615 -0.196847 0.056276 0.088174 0.006277 + 139 0.038039 -0.072545 -0.034952 0.007560 -0.033266 -0.022780 + 140 -0.058298 0.051100 0.009051 0.042452 0.009135 -0.009615 + 141 -0.051537 0.011387 0.029967 -0.081433 0.172615 0.087423 + 142 0.021941 -0.036276 0.086190 -0.046834 0.014437 0.014964 + 143 0.137152 -0.098739 -0.014935 -0.080597 -0.034989 0.002977 + 144 -0.009232 0.008439 -0.124811 -0.028055 0.088278 0.030410 + 145 -0.014867 0.004459 0.206971 -0.080044 0.074200 0.056887 + 146 0.097050 0.056295 0.074297 -0.077494 -0.010660 0.025991 + 147 0.064613 0.041142 0.010924 -0.137725 0.123238 0.088654 + 148 -0.090972 0.114685 0.144670 0.015410 0.047830 0.020412 + 149 0.087782 -0.035721 0.008832 -0.052709 -0.020986 0.004353 + 24 25 26 27 28 29 + 0 -0.010391 0.005920 -0.001455 -0.055711 -0.037243 0.030286 + 1 0.012325 -0.007096 -0.002237 -0.084777 -0.019923 0.058270 + 2 0.002904 -0.012405 0.002689 0.027501 -0.006986 -0.019879 + 3 0.042251 -0.030856 -0.002628 -0.125478 0.017308 0.105154 + 4 -0.021823 0.036757 -0.003387 -0.067497 -0.022594 0.027883 + 5 -0.025411 0.060511 -0.002436 -0.048054 0.032902 0.040188 + 6 0.013374 0.014142 -0.003912 -0.112762 0.030378 0.071916 + 7 0.000688 -0.017479 0.000676 0.005907 -0.005083 0.009639 + 8 0.028317 -0.019303 -0.000202 -0.053151 -0.001925 0.036278 + 9 0.034407 0.038323 -0.004767 -0.068339 0.001344 -0.077193 + 10 -0.033813 -0.041681 0.003291 0.055261 -0.002506 0.003664 + 11 -0.037907 -0.057724 0.004417 0.053164 -0.057329 -0.051575 + 12 -0.029997 -0.021628 0.000892 0.022240 -0.075861 -0.126115 + 13 0.030614 0.008526 0.000492 0.067930 0.102834 -0.043078 + 14 0.059786 0.045777 -0.004172 -0.050347 0.071443 0.010008 + 15 -0.015260 0.008334 0.000889 0.082407 -0.082195 -0.140915 + 16 0.069194 0.058009 -0.002123 0.070758 0.083925 -0.070542 + 17 0.012937 0.019451 0.000132 0.048405 0.022022 -0.033740 + 18 0.009549 0.023699 0.000983 0.135614 0.017941 -0.136873 + 19 0.010188 0.025458 -0.000007 0.022219 -0.088207 -0.009876 + 20 -0.015626 -0.004545 0.000930 0.039284 -0.048396 -0.010697 + 21 -0.043968 -0.025539 0.003642 0.106268 0.029219 0.006839 + 22 -0.061438 -0.037655 0.002718 -0.032232 -0.116363 0.089159 + 23 -0.023472 -0.016795 0.000839 -0.006119 -0.040676 0.042144 + 24 -0.040991 -0.017389 0.004478 0.130420 -0.010030 0.107373 + 25 -0.066526 -0.058141 0.001386 -0.073995 0.010511 -0.002898 + 26 -0.025193 -0.023314 0.001119 -0.032630 0.012598 0.004230 + 27 0.010494 0.014738 0.002301 0.139375 0.087111 0.101598 + 28 -0.002219 -0.014998 -0.001407 -0.042176 0.119555 -0.071133 + 29 -0.003086 -0.006913 -0.000149 -0.017267 0.049001 -0.024505 + 30 -0.021551 -0.017976 0.002863 0.064719 0.129705 0.106869 + 31 0.066182 0.048033 -0.000523 0.047780 0.039977 -0.054250 + 32 0.029926 0.021330 -0.007100 0.021365 0.013805 -0.020809 + 33 -0.014735 -0.010602 0.002826 0.023893 0.012570 0.153286 + 34 0.069040 0.058292 -0.000426 0.051822 -0.105748 0.036289 + 35 0.029001 0.023329 -0.004346 0.018813 -0.041459 0.012493 + 36 0.027568 0.017699 0.000023 0.001015 -0.008963 0.086906 + 37 -0.001699 0.004938 -0.007995 0.014405 -0.098201 0.074069 + 38 -0.002401 0.001647 0.024428 0.000808 -0.039839 0.028395 + 39 -0.009370 -0.018510 -0.000132 -0.092852 0.057452 -0.070096 + 40 -0.061987 -0.048258 -0.006563 -0.057526 0.031124 -0.054151 + 41 -0.022475 -0.016324 0.024610 -0.023026 0.009619 -0.020691 + 42 -0.011362 -0.020701 -0.001534 -0.140011 -0.008353 -0.127316 + 43 -0.051013 -0.040536 0.030313 -0.028797 0.115857 -0.046139 + 44 -0.021853 -0.021017 -0.068375 -0.003911 0.047221 -0.016160 + 45 0.060423 0.035854 -0.004107 -0.100938 -0.139780 -0.089383 + 46 0.033942 0.026030 -0.011587 0.046125 -0.021802 0.041515 + 47 0.012436 0.010516 0.021088 0.017334 -0.005852 0.017161 + 48 -0.274835 0.280639 -0.009616 -0.060790 -0.057683 -0.009854 + 49 -0.083052 0.094878 -0.005043 -0.075628 -0.040625 0.027881 + 50 -0.347873 0.343024 -0.008564 -0.013310 0.008009 -0.023409 + 51 0.396513 -0.442236 0.014737 0.039466 -0.099405 -0.010479 + 52 -0.110413 0.090130 -0.003861 -0.065377 -0.040716 0.029348 + 53 0.038284 -0.050758 0.004040 0.034894 -0.011844 -0.022714 + 54 -0.204437 0.215588 -0.008593 -0.087154 -0.023219 0.033073 + 55 0.259873 -0.245634 0.003508 -0.115010 0.029622 0.130918 + 56 0.343308 -0.395217 0.016945 0.118700 -0.067154 -0.063965 + 57 0.049143 -0.015333 -0.004509 -0.170536 0.031052 0.135646 + 58 0.000456 0.018723 -0.003620 -0.097437 -0.016449 0.055187 + 59 -0.079355 0.163136 -0.006937 -0.075957 0.052349 0.037272 + 60 0.078278 -0.095725 -0.000829 -0.140442 -0.001279 0.133293 + 61 -0.061092 0.118320 -0.007957 -0.119932 -0.001737 0.056978 + 62 -0.022447 0.054594 -0.002192 -0.046933 0.030909 0.040333 + 63 -0.065341 0.089223 -0.005961 -0.119481 0.053149 0.103427 + 64 0.097496 -0.016185 -0.002355 -0.074507 0.036637 0.063456 + 65 0.020304 -0.015644 -0.000172 -0.049912 -0.002553 0.035246 + 66 0.031585 -0.037875 -0.001374 -0.096081 0.035841 0.108832 + 67 -0.018803 -0.047410 0.002955 0.031078 -0.003425 0.041122 + 68 0.148563 -0.066467 -0.000862 -0.097477 0.012739 0.042643 + 69 0.152076 0.143872 -0.013911 -0.178858 0.149247 -0.063686 + 70 -0.127750 -0.110228 0.010099 0.169537 -0.094784 -0.037977 + 71 -0.022659 -0.044949 0.003255 0.036980 -0.039608 -0.047074 + 72 -0.012128 0.002909 -0.001359 -0.015036 -0.084150 -0.124012 + 73 -0.040484 -0.044674 0.003779 0.069174 -0.041060 -0.034958 + 74 -0.184822 -0.177941 0.015268 0.199869 -0.222368 -0.073852 + 75 -0.080992 -0.085204 0.005448 0.065295 -0.148992 -0.181276 + 76 -0.045364 -0.067163 0.008377 0.212823 0.031467 -0.168266 + 77 0.062011 0.047019 -0.004478 -0.059524 0.070942 0.016750 + 78 -0.057247 -0.046537 0.001240 -0.026893 -0.096684 -0.064212 + 79 0.062888 0.042207 -0.002355 0.030567 0.129962 -0.012505 + 80 0.128449 0.119344 -0.011624 -0.185976 0.131568 0.137389 + 81 -0.046547 -0.007852 0.002656 0.115110 -0.166861 -0.160889 + 82 0.116178 0.092080 -0.006559 0.000389 0.122902 -0.047396 + 83 0.003820 0.012781 0.000975 0.061354 0.013643 -0.037893 + 84 -0.010222 0.023131 0.000022 0.055779 -0.145914 -0.132271 + 85 0.045826 0.037637 -0.000025 0.097383 0.075161 -0.074748 + 86 -0.031465 -0.015057 0.004018 0.095653 -0.015940 -0.043072 + 87 0.056207 0.056723 -0.000801 0.175432 0.087141 -0.219181 + 88 -0.005619 0.010841 0.000666 0.022290 -0.098620 0.006593 + 89 -0.031750 -0.022447 0.001668 0.051245 -0.048645 -0.004285 + 90 0.045552 0.056401 -0.000150 0.176752 0.079462 -0.211642 + 91 0.023570 0.038858 -0.000652 0.002125 -0.077625 0.000189 + 92 -0.018077 -0.007108 0.001049 0.043205 -0.049516 -0.012659 + 93 -0.078411 -0.060072 0.004508 0.087931 0.063436 0.020141 + 94 -0.047087 -0.026719 0.001660 -0.032783 -0.108809 0.083441 + 95 -0.006378 -0.005450 -0.000786 -0.011201 -0.021464 0.037167 + 96 -0.061872 -0.047597 0.004361 0.069229 0.074461 0.015354 + 97 -0.071995 -0.043334 0.004069 -0.019902 -0.129160 0.068331 + 98 -0.020352 -0.014808 0.000497 -0.007962 -0.038152 0.045829 + 99 -0.060056 -0.026023 0.005880 0.146509 -0.088330 0.176135 + 100 -0.062582 -0.055307 0.000639 -0.066156 0.010732 -0.010522 + 101 -0.025294 -0.023473 0.001243 -0.034524 0.014697 0.004240 + 102 -0.064863 -0.026818 0.006161 0.140101 -0.096893 0.177138 + 103 -0.060849 -0.054431 0.001413 -0.075304 0.023744 -0.007203 + 104 -0.020196 -0.019032 0.001496 -0.033654 0.019848 0.009271 + 105 0.054406 0.050498 -0.002075 0.189622 0.101600 0.096025 + 106 0.000282 -0.014361 -0.006348 -0.045654 0.110009 -0.071476 + 107 -0.005530 -0.008488 0.001281 -0.018230 0.050016 -0.023837 + 108 0.055071 0.050658 0.003917 0.188971 0.113755 0.099040 + 109 -0.009650 -0.019200 0.001387 -0.042812 0.109842 -0.065967 + 110 -0.009508 -0.009203 0.004779 -0.011818 0.038105 -0.016686 + 111 -0.044259 -0.042170 0.002110 0.041433 0.224415 0.080744 + 112 0.068510 0.049892 -0.003095 0.049192 0.030163 -0.048394 + 113 0.031779 0.022084 -0.011612 0.021814 0.008806 -0.014340 + 114 -0.046527 -0.042447 0.004403 0.040931 0.218899 0.086404 + 115 0.059871 0.044191 0.004630 0.039422 0.029130 -0.050585 + 116 0.032317 0.023158 -0.008403 0.024160 0.012162 -0.020427 + 117 -0.038575 -0.025536 0.017697 0.009437 -0.034334 0.217731 + 118 0.066401 0.057473 0.019596 0.052522 -0.096183 0.028580 + 119 0.030567 0.024027 -0.010135 0.019188 -0.040860 0.011073 + 120 -0.035836 -0.024481 -0.009054 0.014072 -0.038344 0.222402 + 121 0.068269 0.056451 -0.010693 0.051605 -0.095278 0.031214 + 122 0.026363 0.019488 -0.022672 0.017973 -0.029911 0.010926 + 123 0.070248 0.051913 -0.009210 0.038735 -0.054637 0.133953 + 124 -0.000738 0.003949 -0.025565 0.013427 -0.087838 0.059304 + 125 -0.004781 0.000147 0.029289 -0.001006 -0.039622 0.028844 + 126 0.072086 0.054697 0.006542 0.041011 -0.059829 0.137993 + 127 -0.005838 0.001833 0.001090 0.007678 -0.092049 0.064910 + 128 -0.005942 -0.000661 0.040452 -0.007175 -0.034384 0.018669 + 129 -0.027273 -0.034300 0.045909 -0.120403 0.140439 -0.129789 + 130 -0.056063 -0.041370 0.037460 -0.054664 0.024154 -0.045933 + 131 -0.014440 -0.006380 0.102094 -0.020991 0.004203 -0.012371 + 132 -0.027233 -0.038041 -0.043987 -0.111019 0.138282 -0.126307 + 133 -0.061832 -0.051355 -0.091961 -0.045221 0.025288 -0.039525 + 134 -0.021213 -0.014215 0.048691 -0.024793 0.006543 -0.020731 + 135 -0.042855 -0.045891 0.002317 -0.183993 0.008016 -0.177677 + 136 -0.048012 -0.040457 -0.021726 -0.022527 0.108066 -0.042205 + 137 -0.019451 -0.023062 -0.156148 0.003400 0.037100 -0.013403 + 138 -0.040147 -0.043870 -0.004263 -0.180916 0.004449 -0.174971 + 139 -0.041940 -0.028684 0.127499 -0.029786 0.099983 -0.038577 + 140 -0.022315 -0.022527 -0.092851 -0.001324 0.049552 -0.015286 + 141 0.115761 0.065944 -0.350364 -0.041685 -0.276666 -0.041364 + 142 0.028219 0.012619 -0.227153 0.059204 -0.026229 0.043320 + 143 0.002140 -0.012145 -0.331208 0.038403 -0.010985 0.019725 + 144 0.006299 -0.007325 0.002830 -0.133209 -0.027663 -0.128667 + 145 0.112696 0.080165 -0.232298 0.109388 -0.199155 0.103978 + 146 0.062902 0.072919 0.549175 0.005306 -0.076942 0.038816 + 147 0.131169 0.106680 0.331026 -0.086817 -0.268246 -0.048898 + 148 0.048058 0.053904 0.391204 0.021994 -0.025433 0.039458 + 149 0.008263 0.003018 -0.079777 0.022918 -0.003657 0.017114 + 30 31 32 33 34 35 + 0 0.162634 -0.037622 0.030812 0.001012 0.028429 0.000229 + 1 0.134864 -0.028315 0.048304 -0.001382 0.044705 -0.000109 + 2 0.005879 -0.004456 -0.013613 0.002207 -0.013069 -0.000096 + 3 -0.034104 0.033441 0.066967 -0.014195 0.058977 0.000510 + 4 0.126481 -0.030055 0.019730 0.001462 0.014648 -0.000455 + 5 -0.102319 0.038626 0.025456 -0.010618 0.027530 -0.000955 + 6 -0.065188 0.028499 0.025166 -0.005185 0.010648 0.000852 + 7 -0.116254 0.059111 0.006793 -0.019436 0.011278 -0.000580 + 8 0.035693 -0.004137 0.025414 -0.001741 0.022597 -0.001038 + 9 -0.027020 -0.006233 -0.134022 0.015057 -0.158984 0.000956 + 10 -0.161871 0.065106 0.003307 -0.012631 0.001434 -0.000384 + 11 0.095561 -0.026000 -0.047420 0.009184 -0.060510 -0.000319 + 12 -0.037079 0.039886 -0.128295 -0.014628 -0.114269 0.000392 + 13 -0.021472 -0.106929 -0.061160 0.076723 -0.095304 -0.000018 + 14 -0.038656 -0.042002 -0.026966 0.037813 -0.055877 0.000110 + 15 -0.004590 0.060841 -0.021890 -0.062627 0.094737 0.001251 + 16 0.027562 -0.059843 -0.012500 0.001197 0.046879 0.001627 + 17 -0.003439 -0.005285 0.009968 -0.014012 0.053057 -0.000396 + 18 -0.016488 -0.044429 0.027916 0.005719 0.150895 0.001091 + 19 0.038225 0.120211 0.007931 -0.090309 -0.001012 0.002638 + 20 0.016675 0.056378 0.011991 -0.043521 0.017317 -0.006275 + 21 -0.047691 -0.121166 0.091973 0.134047 0.051951 0.001409 + 22 -0.008012 0.050733 0.022198 0.044615 -0.090950 0.006784 + 23 -0.003841 0.011182 0.015246 0.027135 -0.037376 -0.015343 + 24 -0.018648 -0.039827 0.139423 0.102635 -0.066515 -0.000070 + 25 -0.043491 -0.106060 -0.059173 0.062170 0.055655 0.010239 + 26 -0.019277 -0.050104 -0.022268 0.029623 0.021920 -0.025098 + 27 0.036997 0.039888 0.107263 -0.080358 -0.109153 -0.000896 + 28 0.008606 -0.032882 -0.044319 -0.107732 0.038882 0.012476 + 29 0.004030 -0.012457 -0.018177 -0.045640 0.014577 -0.031042 + 30 0.032542 -0.003086 -0.032608 -0.162139 -0.045099 -0.001909 + 31 0.036691 0.094713 0.096438 0.008016 -0.055635 0.012441 + 32 0.015935 0.042087 0.039986 0.003943 -0.023858 -0.032351 + 33 0.007768 -0.019412 -0.179349 -0.055704 0.051543 -0.001211 + 34 -0.001301 0.045380 -0.019778 0.120613 0.020944 0.010475 + 35 0.000037 0.019859 -0.006861 0.049610 0.007973 -0.025103 + 36 0.025429 0.073694 -0.163187 0.084495 0.073097 -0.000902 + 37 -0.041809 -0.110778 -0.053068 -0.067009 0.018383 0.006953 + 38 -0.017994 -0.047636 -0.020002 -0.029876 0.006643 -0.017516 + 39 0.033635 0.107307 -0.020957 0.102059 0.026106 0.000023 + 40 -0.015468 -0.055686 0.068639 -0.077770 -0.034844 0.003449 + 41 -0.007245 -0.025323 0.028112 -0.033682 -0.014467 -0.008432 + 42 -0.007951 0.005167 0.078264 0.017886 -0.017653 0.000185 + 43 0.040213 0.100318 0.003475 0.070670 0.005542 0.001509 + 44 0.016840 0.041806 -0.000332 0.029418 0.002823 -0.002776 + 45 -0.053184 -0.105406 0.100552 -0.059505 -0.034867 0.000389 + 46 0.000929 0.002168 -0.032031 0.007678 0.011311 0.000276 + 47 0.001454 0.002844 -0.014178 0.004328 0.005118 -0.000045 + 48 0.308748 -0.093537 0.010442 0.013417 0.010715 -0.001007 + 49 0.243121 -0.067864 0.034048 0.006587 0.033612 -0.002076 + 50 0.024239 -0.017583 -0.019038 0.007692 -0.021762 0.003164 + 51 0.327313 -0.092324 0.014058 0.013389 0.011294 0.000081 + 52 0.242009 -0.071496 0.031561 0.011512 0.023874 0.004128 + 53 0.018218 -0.008425 -0.014683 0.003054 -0.014148 -0.000135 + 54 0.150431 -0.035449 0.031256 0.000377 0.029792 -0.000318 + 55 -0.121664 0.068799 0.086510 -0.024463 0.081788 0.000169 + 56 0.172714 -0.061498 -0.033772 0.015940 -0.034778 0.001079 + 57 -0.002571 0.019277 0.086351 -0.010234 0.074578 0.003159 + 58 0.144833 -0.034673 0.040167 0.001174 0.034263 -0.001382 + 59 -0.082104 0.017416 0.014012 0.000366 0.008781 0.009954 + 60 0.008270 0.034515 0.099683 -0.021493 0.096087 -0.007729 + 61 0.132398 -0.036296 0.037326 0.004679 0.027295 0.007005 + 62 -0.098570 0.038236 0.026394 -0.010946 0.028861 -0.001493 + 63 -0.162010 0.067346 0.056703 -0.016123 0.044219 -0.008248 + 64 -0.202989 0.096808 0.049756 -0.040071 0.077235 0.009110 + 65 0.033939 -0.003633 0.024596 -0.001401 0.020778 -0.001761 + 66 -0.160996 0.077088 0.071963 -0.023412 0.067909 0.003245 + 67 -0.190553 0.096316 0.048120 -0.031302 0.056148 -0.002303 + 68 0.013399 0.005645 0.022904 -0.010915 0.035125 0.011960 + 69 -0.085348 -0.109768 -0.234260 0.113832 -0.370489 -0.002616 + 70 -0.176891 0.140203 0.030068 -0.072771 0.094172 0.006801 + 71 0.090523 -0.038081 -0.055833 0.020266 -0.081220 -0.000961 + 72 -0.051863 0.073175 -0.135994 -0.041133 -0.113644 0.000660 + 73 -0.184618 0.103212 -0.024046 -0.035402 -0.012661 -0.002491 + 74 0.098358 0.115767 0.056833 -0.109580 0.170895 0.007346 + 75 0.042393 0.025401 -0.216003 0.002031 -0.254666 -0.000253 + 76 0.134116 -0.178396 -0.178761 0.111925 -0.254984 -0.005946 + 77 -0.046130 -0.035620 -0.022503 0.034927 -0.050542 0.000668 + 78 -0.150123 0.112360 -0.117151 -0.027627 -0.143506 -0.002980 + 79 -0.056491 -0.089358 -0.013116 0.059508 -0.013010 0.002790 + 80 -0.209957 0.053765 0.111372 -0.016210 0.145121 0.005614 + 81 0.022321 0.155541 0.005630 -0.148096 0.178867 -0.011956 + 82 0.020608 -0.086309 -0.039927 0.029008 -0.026124 -0.028057 + 83 -0.002122 0.000882 0.014790 -0.019904 0.065844 0.005276 + 84 0.006813 0.156566 0.012399 -0.141593 0.165299 0.010979 + 85 0.024057 -0.062097 -0.012126 0.006285 0.046400 0.013935 + 86 -0.003807 0.019435 0.021899 -0.029758 0.078909 0.027719 + 87 -0.000221 -0.089915 0.010913 -0.017104 0.248096 -0.014562 + 88 0.040052 0.114236 0.010040 -0.071810 -0.029319 0.047607 + 89 0.025592 0.033772 0.010673 -0.017711 -0.006829 0.077521 + 90 -0.016705 -0.079449 0.027059 -0.018811 0.269435 0.007188 + 91 0.021785 0.120813 0.012314 -0.088933 0.005392 -0.092163 + 92 0.019492 0.054949 0.011314 -0.042640 0.016266 0.013200 + 93 -0.086506 -0.230060 0.094156 0.236331 0.086523 0.040961 + 94 -0.002841 0.053474 0.019222 0.036322 -0.092718 0.097908 + 95 -0.003192 -0.006784 0.011945 0.036034 -0.035873 0.155572 + 96 -0.083266 -0.231141 0.082635 0.230720 0.080307 -0.045001 + 97 -0.003889 0.075812 0.014408 0.009861 -0.065716 -0.176451 + 98 -0.003944 0.007467 0.016713 0.032492 -0.042502 0.030735 + 99 -0.027361 -0.020204 0.200354 0.192910 -0.136496 -0.010129 + 100 -0.035298 -0.093825 -0.063163 0.042941 0.056771 -0.272840 + 101 -0.020503 -0.052412 -0.022681 0.030390 0.022555 0.043255 + 102 -0.031293 -0.020058 0.198044 0.199714 -0.134732 0.001196 + 103 -0.040087 -0.101339 -0.061692 0.043291 0.054258 0.152400 + 104 -0.016514 -0.040352 -0.016346 0.016916 0.008987 0.232170 + 105 0.073082 0.127679 0.189012 -0.125680 -0.187850 -0.042570 + 106 0.001199 -0.045776 -0.044070 -0.074790 0.048730 -0.331072 + 107 0.004241 -0.012714 -0.020746 -0.050396 0.014963 0.060393 + 108 0.074591 0.125000 0.190207 -0.133623 -0.191358 0.039970 + 109 0.005285 -0.035945 -0.045192 -0.098039 0.040190 0.191256 + 110 0.003964 -0.006167 -0.009674 -0.040006 0.005969 0.282465 + 111 0.042144 -0.031801 -0.041243 -0.299577 -0.056464 0.036856 + 112 0.035033 0.093610 0.085408 0.015186 -0.048879 0.191047 + 113 0.014795 0.038277 0.023175 -0.000131 -0.015829 0.285687 + 114 0.040493 -0.034114 -0.046273 -0.294630 -0.052846 -0.038745 + 115 0.030712 0.084992 0.083926 0.025789 -0.043074 -0.335790 + 116 0.016770 0.045132 0.042093 0.005525 -0.025533 0.057829 + 117 -0.020551 -0.101364 -0.281424 -0.098884 0.100166 -0.002668 + 118 0.000450 0.046308 0.001583 0.106112 0.006722 -0.282616 + 119 0.001008 0.023195 -0.006625 0.053726 0.008548 0.052141 + 120 -0.020057 -0.098978 -0.286166 -0.095036 0.102466 0.006254 + 121 0.000831 0.046665 -0.012993 0.112005 0.016253 0.164209 + 122 0.001072 0.015669 -0.006692 0.034692 0.006045 0.239425 + 123 0.035079 0.125063 -0.237162 0.183709 0.117443 -0.036851 + 124 -0.038329 -0.102326 -0.033901 -0.066235 0.009207 -0.196094 + 125 -0.019091 -0.051431 -0.020141 -0.034109 0.006441 0.037046 + 126 0.033777 0.122373 -0.240863 0.184087 0.119603 0.040139 + 127 -0.040732 -0.107274 -0.044902 -0.064881 0.015788 0.111636 + 128 -0.015994 -0.039562 -0.014292 -0.020202 0.006545 0.167626 + 129 0.069151 0.207946 0.001818 0.185958 0.026924 -0.008878 + 130 -0.016292 -0.057285 0.060040 -0.075851 -0.031021 0.064194 + 131 -0.006372 -0.021774 0.017297 -0.025888 -0.008991 0.095457 + 132 0.069210 0.208194 -0.000565 0.187138 0.028089 0.013021 + 133 -0.016245 -0.058255 0.053849 -0.078572 -0.029544 -0.112012 + 134 -0.008817 -0.029602 0.029672 -0.037287 -0.015362 0.021363 + 135 -0.015839 -0.018323 0.134930 -0.015382 -0.042306 0.015853 + 136 0.037525 0.093553 0.003620 0.065433 0.004690 0.026220 + 137 0.012759 0.031605 0.002760 0.021029 0.000468 0.040982 + 138 -0.016631 -0.020205 0.133262 -0.016483 -0.041791 -0.013953 + 139 0.034342 0.084477 0.002209 0.058643 0.004839 -0.046534 + 140 0.018287 0.045761 -0.002456 0.032957 0.003915 0.010647 + 141 -0.104348 -0.237799 0.120504 -0.164963 -0.055199 -0.004493 + 142 -0.000828 -0.002989 -0.030462 0.002970 0.010080 0.006121 + 143 -0.000592 -0.003512 -0.012167 -0.001718 0.003489 0.009918 + 144 -0.011213 0.003079 0.086192 0.026690 -0.019139 0.000291 + 145 -0.065335 -0.169282 -0.008506 -0.128562 -0.013910 -0.000149 + 146 -0.026256 -0.068485 -0.003226 -0.052933 -0.005791 0.001503 + 147 -0.102748 -0.233651 0.122201 -0.162522 -0.055439 0.005700 + 148 -0.001656 -0.004196 -0.029199 0.001371 0.009592 -0.010749 + 149 0.002572 0.005677 -0.014982 0.006886 0.005714 0.002657 + 36 37 38 39 40 41 + 0 0.001379 -0.002163 0.000008 -0.003972 -0.006967 -0.013799 + 1 0.002299 -0.004890 -0.003863 0.000678 -0.000927 0.002175 + 2 0.000641 -0.001732 -0.002735 0.003025 0.003885 0.013422 + 3 0.000687 0.000602 0.009085 -0.018698 -0.023298 -0.034857 + 4 0.004422 -0.010525 -0.014717 0.014623 0.014586 0.028373 + 5 0.012000 -0.025822 -0.027178 0.015621 0.009288 0.028822 + 6 -0.006885 0.014783 0.015502 -0.007665 0.001566 0.015979 + 7 0.012379 -0.025859 -0.020493 -0.001638 -0.017637 -0.025462 + 8 0.007782 -0.017246 -0.023946 0.023460 0.017471 -0.003300 + 9 -0.013104 0.025202 0.015778 0.007433 0.024387 0.054829 + 10 0.004941 -0.009797 -0.008057 0.001123 -0.005805 -0.025023 + 11 0.003865 -0.008547 -0.009162 0.002309 -0.010021 -0.038430 + 12 -0.007862 0.015092 0.006754 0.011720 0.022764 0.023449 + 13 -0.009523 0.019685 0.008844 0.018086 0.031382 0.019996 + 14 0.006352 -0.012312 -0.003399 -0.016320 -0.028634 -0.023829 + 15 -0.000245 -0.004296 -0.008937 0.005201 -0.002984 -0.020524 + 16 -0.013112 0.020230 0.003892 0.017353 0.021543 0.019500 + 17 0.013591 -0.020637 0.006487 -0.036112 -0.026478 0.023878 + 18 0.002653 -0.008435 -0.008146 -0.001078 -0.010886 -0.021366 + 19 -0.007814 0.002570 -0.015120 0.009206 -0.015125 -0.027845 + 20 0.024170 -0.021208 0.018462 -0.024568 0.011112 0.026137 + 21 0.000471 -0.002269 -0.001114 -0.001874 -0.004178 -0.003729 + 22 -0.011761 0.003816 -0.009528 -0.001795 -0.011633 0.004974 + 23 0.025857 -0.001820 0.028327 0.010386 0.038562 -0.005935 + 24 0.000768 0.001460 0.003451 -0.001069 0.002071 0.006459 + 25 -0.009078 -0.004744 -0.003989 -0.013926 0.000136 0.019199 + 26 0.022085 0.012702 0.015507 0.029483 0.006501 -0.031998 + 27 0.000052 0.002603 0.001437 0.000394 0.001441 0.004701 + 28 -0.002742 -0.009182 0.001833 -0.007064 0.011742 -0.004456 + 29 0.008688 0.018707 -0.011559 0.015590 -0.037394 0.000319 + 30 0.000045 0.001881 -0.000536 0.000710 -0.000230 0.001105 + 31 0.002860 -0.004393 0.010234 0.006862 0.010254 -0.013453 + 32 -0.006540 0.013758 -0.024189 -0.013670 -0.025149 0.033070 + 33 -0.001014 -0.000445 -0.001203 -0.000900 0.000417 -0.001280 + 34 0.007969 0.001645 0.007252 0.011559 -0.009051 -0.000635 + 35 -0.020350 -0.004481 -0.015500 -0.030007 0.026012 0.003864 + 36 -0.001362 -0.001252 -0.000778 -0.001373 0.000816 -0.001614 + 37 0.010585 0.007845 -0.002784 0.004916 -0.015570 0.011918 + 38 -0.026664 -0.020401 0.004575 -0.014004 0.037667 -0.030826 + 39 -0.000912 -0.001192 0.000719 0.000194 -0.000228 -0.000413 + 40 0.009717 0.011241 -0.009907 -0.007705 0.002355 0.004032 + 41 -0.023066 -0.026195 0.023895 0.019869 -0.006714 -0.009020 + 42 -0.000640 -0.000801 0.001192 0.000801 -0.000648 0.000517 + 43 0.005489 0.007483 -0.008933 -0.011877 0.015551 -0.010511 + 44 -0.014479 -0.020157 0.024358 0.030783 -0.038676 0.026739 + 45 0.000012 -0.000009 0.000695 0.000550 -0.000504 0.000799 + 46 0.000556 0.000703 -0.001369 -0.002091 0.003566 -0.003797 + 47 -0.001352 -0.002212 0.003018 0.004894 -0.008699 0.008800 + 48 0.009481 -0.022810 -0.037834 0.045145 0.052199 0.106171 + 49 0.019045 -0.044116 -0.061622 0.061552 0.064983 0.143026 + 50 -0.033136 0.073179 0.088855 -0.070368 -0.060733 -0.141320 + 51 -0.001744 0.003417 -0.001193 0.009097 0.011257 -0.005765 + 52 -0.042993 0.095366 0.117014 -0.093810 -0.084553 -0.213560 + 53 0.000714 -0.002016 -0.003754 0.004842 0.006049 0.015672 + 54 0.007070 -0.015149 -0.017107 0.011654 0.009891 0.033039 + 55 0.007077 -0.011621 0.006705 -0.035793 -0.055280 -0.087680 + 56 -0.015625 0.033201 0.033110 -0.015612 -0.008360 -0.052986 + 57 -0.027677 0.060823 0.073814 -0.055842 -0.033807 -0.021917 + 58 0.012520 -0.029433 -0.042137 0.044011 0.049897 0.118650 + 59 -0.098132 0.214012 0.255712 -0.194916 -0.144929 -0.247654 + 60 0.082632 -0.176982 -0.199388 0.135037 0.081634 0.108272 + 61 -0.070279 0.153407 0.182632 -0.138395 -0.108199 -0.225827 + 62 0.017332 -0.037461 -0.041129 0.026321 0.017147 0.041039 + 63 0.091432 -0.193479 -0.206329 0.120054 0.047208 0.027663 + 64 -0.089261 0.187564 0.203068 -0.118843 -0.019911 0.150062 + 65 0.015651 -0.033944 -0.041757 0.033411 0.019638 -0.008972 + 66 -0.021495 0.047243 0.064845 -0.065368 -0.063991 -0.100490 + 67 0.039189 -0.080623 -0.065300 -0.002652 -0.063382 -0.157574 + 68 -0.129863 0.273040 0.283609 -0.147412 -0.017042 0.117492 + 69 0.036410 -0.076223 -0.069891 0.006208 -0.067380 -0.172936 + 70 -0.070080 0.145224 0.146448 -0.063103 0.036048 0.233316 + 71 0.011635 -0.024603 -0.024124 0.005867 -0.019092 -0.069434 + 72 -0.004065 0.005540 -0.000550 0.008613 0.019607 0.061565 + 73 0.034110 -0.070842 -0.063701 0.013635 -0.031856 -0.101102 + 74 -0.082598 0.169496 0.159474 -0.045819 0.078788 0.302234 + 75 -0.002957 0.001638 -0.014102 0.020624 -0.004307 -0.083782 + 76 0.092692 -0.148940 -0.005331 -0.194615 -0.235236 -0.107254 + 77 -0.003258 0.003075 -0.003629 0.005030 -0.004786 -0.019912 + 78 0.023948 -0.032883 0.004251 -0.038630 -0.026294 0.012848 + 79 -0.051083 0.087342 0.014921 0.100426 0.133773 0.071775 + 80 -0.085573 0.139537 0.011064 0.173988 0.216709 0.109688 + 81 0.053964 -0.056361 0.025541 -0.050502 0.015729 0.043413 + 82 0.177805 -0.219961 0.074758 -0.299495 -0.190983 0.101708 + 83 -0.023006 0.025594 -0.006739 0.024649 0.014887 0.008565 + 84 -0.015052 -0.016915 -0.057991 0.004578 -0.091530 -0.143834 + 85 -0.098332 0.131410 -0.021980 0.160765 0.127445 -0.003243 + 86 -0.162835 0.198522 -0.062738 0.253225 0.157986 -0.063073 + 87 0.008743 0.020151 0.012479 0.056776 0.061593 -0.054019 + 88 -0.129646 0.082696 -0.115556 0.094823 -0.072262 -0.114851 + 89 -0.213541 0.144780 -0.173184 0.161641 -0.079588 -0.156848 + 90 0.029352 -0.067094 -0.008053 -0.093959 -0.086157 0.034550 + 91 0.253158 -0.171248 0.202210 -0.183648 0.102335 0.174020 + 92 -0.029266 0.014352 -0.025890 0.014603 -0.013206 -0.014896 + 93 -0.018184 -0.039186 -0.003575 -0.079107 -0.002189 0.101497 + 94 -0.153445 0.025127 -0.137156 -0.025072 -0.136511 0.009076 + 95 -0.230545 0.028297 -0.199355 -0.047808 -0.183619 0.024601 + 96 0.030872 0.036408 0.022796 0.074324 0.016122 -0.088066 + 97 0.268982 -0.036321 0.238461 0.051687 0.229779 -0.020076 + 98 -0.043657 0.007020 -0.033065 -0.004582 -0.021276 0.002141 + 99 0.048617 -0.012591 0.070715 0.015467 0.104019 -0.017126 + 100 0.212232 0.108847 0.115805 0.207971 0.021045 -0.169922 + 101 -0.032543 -0.014123 -0.015298 -0.024374 -0.001558 0.014552 + 102 -0.040138 0.024728 -0.050296 -0.008209 -0.087298 0.038412 + 103 -0.118417 -0.063099 -0.062276 -0.125002 -0.006749 0.111645 + 104 -0.183261 -0.088305 -0.100053 -0.172614 -0.023030 0.141631 + 105 -0.030138 0.021385 -0.056353 -0.043371 -0.059008 0.094684 + 106 0.091486 0.163933 -0.073819 0.120355 -0.215427 -0.006558 + 107 -0.014579 -0.027187 0.010692 -0.015756 0.024624 -0.002958 + 108 0.030625 -0.012001 0.060020 0.049317 0.061758 -0.085622 + 109 -0.053351 -0.099565 0.039818 -0.076077 0.129163 0.000838 + 110 -0.074099 -0.138868 0.061967 -0.096308 0.173463 -0.003452 + 111 -0.031646 -0.038857 0.008196 -0.047619 0.089679 -0.014320 + 112 0.041604 -0.059441 0.112451 0.066611 0.083702 -0.106996 + 113 0.057581 -0.087571 0.156102 0.085329 0.114752 -0.133311 + 114 0.033508 0.042344 -0.011150 0.051397 -0.093703 0.011142 + 115 -0.070161 0.104216 -0.188244 -0.106123 -0.137808 0.168572 + 116 0.010430 -0.015714 0.026672 0.012656 0.016929 -0.013998 + 117 -0.043206 -0.049184 0.026095 -0.017251 0.092242 -0.085411 + 118 -0.199599 -0.041842 -0.129669 -0.213788 0.146090 0.028922 + 119 0.036459 0.009512 0.019096 0.030175 -0.019670 0.000391 + 120 0.044670 0.047289 -0.028724 0.017423 -0.095407 0.079647 + 121 0.115837 0.023285 0.080145 0.129789 -0.087871 -0.018479 + 122 0.169037 0.037214 0.106874 0.174575 -0.118527 -0.019094 + 123 -0.015247 0.014682 -0.049896 -0.072330 0.057783 0.003969 + 124 -0.264899 -0.192684 0.049389 -0.087747 0.220321 -0.159363 + 125 0.045458 0.030729 -0.006347 0.013764 -0.026628 0.013567 + 126 0.018197 -0.013916 0.046927 0.069682 -0.059796 -0.004349 + 127 0.153687 0.112812 -0.031136 0.051385 -0.136782 0.101312 + 128 0.223245 0.160659 -0.040703 0.072517 -0.177955 0.124508 + 129 0.005550 0.021780 -0.042442 -0.070289 0.102730 -0.071792 + 130 0.142625 0.148371 -0.118536 -0.083146 0.017646 0.036709 + 131 0.205910 0.211203 -0.165929 -0.114905 0.027023 0.042184 + 132 -0.000511 -0.017582 0.039900 0.067603 -0.102035 0.073026 + 133 -0.243927 -0.251271 0.198933 0.139270 -0.031902 -0.054904 + 134 0.043827 0.043935 -0.033332 -0.022602 0.007892 0.002599 + 135 0.040530 0.045294 -0.039125 -0.031034 0.007668 0.020449 + 136 0.089519 0.112877 -0.121897 -0.138585 0.153050 -0.093935 + 137 0.133297 0.164792 -0.173298 -0.190167 0.199730 -0.116646 + 138 -0.036506 -0.040121 0.035345 0.026157 -0.001629 -0.023465 + 139 -0.156905 -0.195862 0.208572 0.231628 -0.247736 0.148291 + 140 0.030178 0.035458 -0.034710 -0.034712 0.030919 -0.014120 + 141 -0.028245 -0.041082 0.053355 0.072895 -0.102587 0.082639 + 142 0.025974 0.034987 -0.041657 -0.052548 0.068734 -0.052973 + 143 0.041939 0.056204 -0.065675 -0.081244 0.102761 -0.075499 + 144 -0.001018 -0.001331 0.001996 0.001259 -0.000768 0.001001 + 145 -0.003768 -0.006522 0.009385 0.015336 -0.024004 0.019791 + 146 0.014434 0.022315 -0.030302 -0.042611 0.062526 -0.051970 + 147 0.031534 0.045345 -0.056292 -0.075126 0.104586 -0.083286 + 148 -0.047065 -0.063515 0.074126 0.092674 -0.118973 0.088680 + 149 0.010178 0.013298 -0.015171 -0.017896 0.020735 -0.013435 + 42 43 44 45 46 47 + 0 0.005428 -0.005401 -0.028711 0.042936 -0.048326 0.074421 + 1 -0.007035 -0.009591 -0.026686 -0.011775 0.008544 0.067880 + 2 -0.015323 -0.012507 -0.022576 -0.013018 0.012828 0.025314 + 3 0.009761 -0.009882 -0.027832 0.020438 -0.022429 0.039673 + 4 -0.017403 -0.002408 0.011856 -0.007770 0.010065 -0.044806 + 5 -0.032822 -0.022673 -0.032794 0.011129 -0.014606 0.050257 + 6 -0.013015 0.000191 0.025573 -0.044679 0.050395 -0.080028 + 7 -0.003259 -0.019665 -0.027197 0.063592 -0.062987 -0.020995 + 8 0.036870 0.044032 0.071840 0.000378 0.002540 -0.068509 + 9 -0.032226 -0.004935 0.005348 0.078008 -0.077046 -0.036798 + 10 0.027201 0.018813 0.025182 -0.051193 0.053510 -0.008199 + 11 0.024163 -0.007144 -0.038915 0.010831 -0.009767 0.025635 + 12 0.013702 0.028238 0.029032 -0.004144 0.003887 0.025811 + 13 0.030363 0.039235 0.032656 -0.057654 0.052963 0.042518 + 14 -0.025534 -0.037825 -0.029334 -0.034424 0.033004 -0.001786 + 15 0.017455 0.004511 -0.001083 -0.038763 0.038713 0.020426 + 16 -0.005290 -0.008129 -0.018682 0.066732 -0.064152 -0.014867 + 17 -0.036945 0.007502 0.047076 0.024279 -0.023198 -0.020693 + 18 0.002738 -0.008362 -0.005070 -0.029011 0.023892 0.001949 + 19 -0.011597 -0.023958 -0.008538 -0.004920 0.010181 -0.021063 + 20 0.032612 0.040671 -0.002958 -0.002871 0.003921 0.034669 + 21 -0.003483 -0.003699 -0.002653 -0.006244 -0.004538 -0.003396 + 22 -0.008576 0.016923 0.026982 -0.021844 0.009124 0.022403 + 23 0.027720 -0.027256 -0.044525 -0.011446 0.006267 -0.022860 + 24 -0.002076 -0.000236 -0.003740 0.014629 -0.012372 -0.006758 + 25 0.011402 0.012855 -0.014673 0.020117 -0.008274 -0.000232 + 26 -0.033139 -0.031688 0.036022 0.009627 -0.004521 -0.010607 + 27 -0.000324 0.000855 0.000096 0.019778 0.004984 -0.002244 + 28 0.011888 -0.020197 -0.011310 0.000253 0.010278 -0.017740 + 29 -0.024599 0.044441 0.016207 0.002506 0.001708 0.036739 + 30 0.000089 0.001950 0.002297 0.014273 0.014979 0.003499 + 31 -0.013180 -0.002957 0.021896 -0.028739 -0.021143 0.015276 + 32 0.031485 0.012467 -0.047498 -0.014361 -0.005888 -0.029033 + 33 0.000478 0.000018 0.001124 -0.001512 0.004372 0.002241 + 34 -0.011027 0.021987 -0.009360 0.026858 0.016974 0.002380 + 35 0.023278 -0.052830 0.023607 0.011014 0.006679 -0.005716 + 36 0.000172 -0.000885 0.000486 -0.040353 -0.035034 -0.000691 + 37 0.013380 -0.005736 -0.012007 0.020376 0.023192 -0.014555 + 38 -0.030639 0.010384 0.027344 0.011165 0.007534 0.034782 + 39 -0.000200 0.000327 -0.000712 -0.073574 -0.071019 -0.003529 + 40 0.009768 -0.020700 0.021110 -0.083666 -0.080930 0.011711 + 41 -0.022504 0.050432 -0.047991 -0.036580 -0.030223 -0.033390 + 42 -0.000054 0.000316 -0.000833 0.016063 0.014363 -0.000533 + 43 -0.012524 0.012901 -0.005379 0.080474 0.076372 0.002464 + 44 0.029548 -0.030361 0.011338 0.032579 0.030434 0.000889 + 45 0.000197 -0.000357 0.000199 0.105582 0.101580 0.004160 + 46 -0.005466 0.010105 -0.011431 0.008855 0.010122 -0.009554 + 47 0.013384 -0.024837 0.026861 0.004737 0.001955 0.023123 + 48 -0.066863 -0.012665 0.025241 -0.170901 0.179933 -0.072906 + 49 -0.105878 -0.040991 -0.023050 -0.215708 0.222779 0.003678 + 50 0.123262 0.070839 0.100013 0.115427 -0.113248 -0.132472 + 51 0.036430 0.048753 0.109285 -0.057508 0.066952 -0.170868 + 52 0.197956 0.121513 0.171279 0.158892 -0.157212 -0.183524 + 53 -0.014122 -0.008698 -0.011701 -0.022138 0.023199 0.004975 + 54 -0.039088 -0.033246 -0.068938 -0.010553 0.005010 0.123175 + 55 0.016236 -0.052021 -0.186208 0.233977 -0.261187 0.394323 + 56 0.080622 0.077586 0.159201 -0.013969 0.026731 -0.263618 + 57 -0.013313 -0.026990 -0.042015 -0.177691 0.184673 0.029467 + 58 -0.092188 -0.036876 -0.011390 -0.179801 0.188862 -0.052604 + 59 0.158326 0.045052 0.003674 0.027138 -0.027643 0.047191 + 60 -0.047720 0.014184 0.081350 0.081378 -0.081231 -0.140423 + 61 0.185979 0.100860 0.141900 0.082563 -0.074996 -0.199282 + 62 -0.039354 -0.023162 -0.029852 0.011672 -0.015149 0.045354 + 63 0.005927 0.033085 0.115179 0.123188 -0.117778 -0.238048 + 64 -0.202170 -0.124329 -0.096965 -0.056131 0.055375 -0.024477 + 65 0.044574 0.048795 0.077334 0.011729 -0.008777 -0.074441 + 66 0.039663 -0.011052 -0.014951 -0.159059 0.171805 -0.061149 + 67 0.087737 0.001246 -0.026605 0.015060 -0.008096 -0.035580 + 68 -0.128385 -0.063291 -0.051579 -0.179891 0.181395 0.040291 + 69 0.064191 -0.061368 -0.145304 -0.078415 0.081814 0.070215 + 70 -0.218868 -0.086108 -0.019781 0.048177 -0.052206 -0.056076 + 71 0.044654 -0.005592 -0.046937 -0.006332 0.007948 0.034537 + 72 -0.046780 -0.010061 0.012381 0.230859 -0.227280 -0.088919 + 73 0.073199 0.023152 0.012418 0.046725 -0.041037 -0.023451 + 74 -0.223133 -0.045761 0.039760 0.190033 -0.193775 -0.105271 + 75 0.065887 -0.021417 -0.125118 -0.072757 0.074315 0.141024 + 76 -0.199578 -0.198875 -0.105805 -0.048392 0.048182 -0.088614 + 77 0.001421 -0.017944 -0.027688 -0.040619 0.038923 0.020877 + 78 -0.003325 0.055983 0.144458 -0.127089 0.130596 -0.029817 + 79 0.109513 0.118703 0.068198 -0.029840 0.023109 0.088987 + 80 0.178760 0.198140 0.146506 -0.041356 0.036848 0.087428 + 81 0.092101 0.142027 0.084438 -0.049734 0.053313 0.133394 + 82 -0.179539 0.020443 0.173243 0.045507 -0.044306 -0.079265 + 83 -0.002501 0.002905 0.009784 0.027848 -0.026475 -0.006798 + 84 -0.056209 -0.140619 -0.086566 -0.083456 0.094941 -0.107584 + 85 0.079966 -0.005342 -0.093187 0.077236 -0.075865 0.028637 + 86 0.111061 -0.035798 -0.134875 0.031866 -0.029532 0.026032 + 87 0.063552 -0.075423 -0.166023 -0.000510 0.003187 -0.044530 + 88 -0.095751 -0.108499 0.011250 -0.010286 0.015233 -0.081600 + 89 -0.114495 -0.148342 -0.014290 -0.006258 0.009514 -0.100927 + 90 -0.058267 0.069856 0.152317 0.003017 -0.005850 0.036201 + 91 0.160094 0.173392 -0.022843 0.004566 -0.004324 0.120634 + 92 -0.003589 -0.000328 0.000818 -0.004211 0.006195 0.004437 + 93 0.070753 0.120585 -0.051690 0.019250 -0.038905 0.091519 + 94 -0.088516 0.068498 0.131420 -0.022025 0.009692 0.064220 + 95 -0.099377 0.092688 0.133356 -0.006105 -0.000557 0.073662 + 96 -0.078725 -0.133648 0.033912 0.011792 -0.027547 -0.116311 + 97 0.141785 -0.099590 -0.175265 -0.028920 0.021068 -0.070035 + 98 -0.007537 0.004891 0.005145 -0.010158 0.003991 0.003307 + 99 0.049363 -0.122193 -0.096826 0.003617 -0.020399 -0.138913 + 100 -0.161500 -0.114421 0.146239 0.020681 -0.007089 -0.015676 + 101 0.007402 0.003206 -0.000860 0.009770 -0.004398 -0.002666 + 102 -0.061427 0.121625 0.102812 0.015704 -0.038066 0.126577 + 103 0.101375 0.070923 -0.099845 0.018902 -0.003647 0.002044 + 104 0.118849 0.097526 -0.099645 0.007739 -0.001434 0.019221 + 105 0.075231 0.087500 -0.138065 -0.000215 0.007278 -0.027512 + 106 -0.129595 0.175425 0.079741 0.008658 -0.002149 0.131146 + 107 0.009291 -0.011120 -0.002012 0.001045 0.004529 -0.002158 + 108 -0.077331 -0.080733 0.149586 0.007634 -0.002590 0.034647 + 109 0.088652 -0.119622 -0.064900 -0.002844 0.013525 -0.097808 + 110 0.097375 -0.139794 -0.055892 -0.004467 0.007034 -0.097863 + 111 0.054240 -0.147955 0.028971 0.014938 0.035903 -0.071364 + 112 -0.101382 -0.015967 0.120472 -0.023645 -0.026906 0.081569 + 113 -0.117455 -0.028826 0.131134 -0.005487 -0.014032 0.080004 + 114 -0.052427 0.152868 -0.023713 0.021318 0.030496 0.084693 + 115 0.154461 0.031564 -0.172810 -0.034454 -0.008759 -0.110119 + 116 -0.009072 -0.003574 0.004435 -0.013070 -0.009636 -0.000019 + 117 -0.075554 -0.019680 0.140505 0.042875 0.035135 0.133834 + 118 0.121177 -0.218035 0.072819 0.024998 0.016550 -0.032771 + 119 -0.007888 0.012371 -0.005785 0.009418 0.005486 -0.003033 + 120 0.076929 0.020419 -0.144296 0.027761 0.053761 -0.130220 + 121 -0.082694 0.147423 -0.047658 0.024776 0.014369 0.025135 + 122 -0.092975 0.166187 -0.057132 0.009912 0.006479 0.020927 + 123 0.053338 -0.153302 0.132756 0.001252 -0.008126 0.061978 + 124 -0.150246 0.058319 0.088039 0.017772 0.005591 0.113478 + 125 0.009357 0.001613 -0.006291 0.008640 0.009728 -0.002832 + 126 -0.050110 0.148245 -0.135354 -0.006937 0.003965 -0.066582 + 127 0.099741 -0.042944 -0.059879 0.009396 0.019520 -0.079216 + 128 0.115764 -0.042143 -0.068454 -0.003328 0.006543 -0.084879 + 129 -0.074638 0.044243 0.044950 -0.111281 -0.120133 0.077824 + 130 0.076971 -0.144896 0.121831 -0.071101 -0.076767 0.072245 + 131 0.088167 -0.161528 0.130505 -0.018373 -0.027484 0.078029 + 132 0.076068 -0.048327 -0.041217 -0.122477 -0.114315 -0.085449 + 133 -0.114614 0.214141 -0.174208 -0.082732 -0.063331 -0.107664 + 134 0.006433 -0.009773 0.006853 -0.033744 -0.032198 0.003404 + 135 0.048259 -0.120727 0.151602 -0.112408 -0.127526 0.130186 + 136 -0.099441 0.097614 -0.042592 0.087495 0.085326 -0.007493 + 137 -0.118424 0.109815 -0.044434 0.037646 0.037995 -0.008549 + 138 -0.053009 0.126771 -0.153419 -0.131918 -0.113607 -0.140603 + 139 0.151989 -0.144524 0.059730 0.082168 0.075263 0.016586 + 140 -0.011485 0.005306 0.001574 0.039269 0.036903 0.004198 + 141 0.107787 -0.160762 0.146713 -0.175118 -0.183571 0.106250 + 142 -0.067606 0.100688 -0.092331 -0.027107 -0.016796 -0.073169 + 143 -0.093380 0.131343 -0.113292 -0.046585 -0.034028 -0.087000 + 144 -0.000532 0.000447 -0.002464 0.350851 0.338409 0.010915 + 145 0.027971 -0.042087 0.040902 -0.372372 -0.362782 0.018031 + 146 -0.068150 0.103993 -0.093619 -0.165555 -0.150498 -0.078214 + 147 -0.108215 0.162012 -0.143317 -0.182353 -0.162527 -0.115928 + 148 0.111763 -0.160889 0.142363 -0.036905 -0.049373 0.107325 + 149 -0.014865 0.016599 -0.010737 0.016404 0.016968 -0.005627 + 48 49 50 51 52 53 + 0 -0.064920 -0.023307 -0.003383 0.016907 -0.001174 -0.004264 + 1 -0.052482 -0.012484 0.030845 0.012965 -0.031424 -0.068120 + 2 0.015384 0.036451 0.021118 -0.010424 0.030789 0.018107 + 3 -0.009199 0.012206 0.008400 -0.010616 0.010090 0.012151 + 4 0.044171 0.014277 -0.029717 -0.012225 0.034834 0.076452 + 5 -0.039159 -0.029661 -0.016967 0.012896 -0.028755 -0.014932 + 6 0.075780 0.025728 -0.014699 -0.009485 0.016795 0.030338 + 7 0.064586 0.037353 -0.029774 -0.037781 0.040467 0.080158 + 8 -0.015261 -0.027292 0.017211 0.013343 -0.014294 -0.047947 + 9 0.036535 0.026871 0.008218 0.025482 0.042595 -0.027105 + 10 -0.015916 -0.005564 0.036272 0.031560 -0.023306 -0.077378 + 11 0.064275 0.076499 0.005476 -0.011894 0.050684 0.043213 + 12 -0.065106 -0.020852 0.042588 0.004663 -0.038423 -0.042366 + 13 -0.078128 -0.040586 -0.035832 0.009425 0.018387 0.063660 + 14 -0.014863 -0.067236 -0.055120 -0.006826 -0.045947 0.019379 + 15 -0.030377 -0.032425 -0.019849 -0.093659 -0.052034 0.092112 + 16 0.043308 0.031460 0.049609 -0.056332 -0.048819 -0.044013 + 17 -0.038066 0.015540 0.067765 -0.032053 0.001961 -0.010348 + 18 -0.010163 -0.022039 -0.046400 -0.008552 0.060908 0.018791 + 19 0.010585 0.002228 0.013740 0.141813 0.017254 -0.074931 + 20 0.039037 0.033949 -0.036464 0.063222 0.004822 -0.015873 + 21 0.012558 0.005793 -0.037188 0.096624 0.100876 -0.065885 + 22 -0.035042 -0.009926 -0.056245 -0.076386 0.079900 0.053580 + 23 -0.001640 -0.057100 -0.010230 -0.028641 0.028192 -0.008365 + 24 0.016621 0.015605 0.035490 0.117244 -0.044787 -0.029814 + 25 0.023021 -0.002090 0.050981 -0.132066 -0.131261 0.031109 + 26 -0.037302 0.041816 0.034435 -0.051460 -0.029374 0.044336 + 27 0.002270 0.010233 0.047373 0.024786 -0.121495 0.063278 + 28 -0.010709 0.006502 0.007477 0.217275 0.032328 -0.012071 + 29 0.044775 -0.005021 -0.030408 0.090770 -0.028460 -0.035901 + 30 -0.005404 -0.005588 0.003026 -0.157062 -0.026749 0.023831 + 31 -0.002184 -0.001802 -0.059167 -0.088831 0.105598 -0.059006 + 32 -0.014837 -0.029371 0.019563 -0.037860 0.083250 0.001164 + 33 -0.004341 -0.008156 -0.024269 -0.149410 0.075048 -0.062395 + 34 0.015273 -0.013650 0.048825 -0.114070 -0.085520 0.029025 + 35 -0.027489 0.045951 -0.019587 -0.049094 -0.063522 -0.001093 + 36 0.000916 -0.001100 -0.018001 0.051488 0.057946 -0.038013 + 37 -0.018298 0.019965 -0.007121 0.208911 -0.023119 0.059606 + 38 0.046518 -0.037781 0.019283 0.088963 -0.000015 0.024714 + 39 0.003692 0.004540 0.010944 0.129070 -0.036299 0.050939 + 40 0.012637 -0.007708 -0.010696 -0.097155 0.035618 -0.056997 + 41 -0.029488 0.012502 -0.000387 -0.042438 0.026776 -0.009085 + 42 -0.000269 0.002994 0.007999 0.072552 -0.038284 0.055465 + 43 0.001202 -0.009613 0.007877 -0.088035 0.021871 -0.029725 + 44 -0.009926 0.018141 -0.024886 -0.038879 -0.019616 -0.039383 + 45 -0.003618 -0.003956 -0.012533 -0.063052 0.041242 -0.043630 + 46 -0.012078 0.013322 -0.010747 0.091332 -0.020757 0.034958 + 47 0.028960 -0.028952 0.025968 0.040827 0.018776 0.038533 + 48 0.081999 0.043940 0.063899 -0.019706 -0.047123 -0.098042 + 49 0.066128 0.076896 0.120643 -0.022347 -0.052847 -0.156920 + 50 -0.006344 -0.089725 -0.104548 0.014497 -0.017931 0.070024 + 51 0.051091 -0.049360 -0.024233 0.000397 -0.075987 -0.059595 + 52 -0.083245 -0.202664 -0.143638 0.053427 -0.116546 -0.020482 + 53 0.025864 0.034887 0.019184 -0.012042 0.025142 0.014600 + 54 -0.050246 0.024810 0.044990 0.005609 0.013085 -0.028406 + 55 -0.277271 -0.058537 -0.001203 0.059954 0.036066 0.012753 + 56 0.095406 -0.058524 -0.078249 -0.006850 -0.044209 0.027521 + 57 0.094106 0.139256 0.148070 -0.059371 0.012796 -0.083021 + 58 0.130006 0.104242 0.059532 -0.047987 0.030318 0.017777 + 59 -0.028317 0.036476 0.084381 -0.010754 -0.001043 -0.084523 + 60 -0.034437 -0.174174 -0.184139 0.031674 -0.080084 0.094625 + 61 0.045495 -0.054763 -0.072987 -0.015081 -0.001217 0.075587 + 62 -0.041084 -0.036663 -0.023418 0.015269 -0.032495 -0.013427 + 63 0.045088 -0.150185 -0.194174 0.001195 -0.068079 0.102837 + 64 0.090207 -0.057457 -0.206235 -0.010964 -0.037499 0.194424 + 65 -0.016868 -0.030702 0.015928 0.013495 -0.015034 -0.049864 + 66 0.176327 0.159548 0.127002 -0.093183 0.007133 -0.057742 + 67 0.138795 0.138368 0.092575 -0.113181 0.034913 0.002392 + 68 0.026846 0.018829 0.002257 0.029490 -0.018620 -0.022577 + 69 0.155209 0.083809 -0.095370 0.056362 0.002454 0.042665 + 70 -0.035413 -0.160824 -0.162144 0.075554 -0.083304 -0.003886 + 71 0.074248 0.087709 0.007093 -0.011832 0.050471 0.045032 + 72 0.087063 0.100478 0.147015 -0.024045 0.052317 -0.190748 + 73 0.048193 0.095611 0.176260 -0.016879 -0.009083 -0.220554 + 74 -0.019319 -0.073764 -0.055149 -0.001871 0.025978 0.023023 + 75 0.067092 0.050169 -0.091140 0.042981 -0.082057 0.073722 + 76 0.014577 -0.177588 -0.113360 -0.030895 -0.118878 -0.006484 + 77 -0.013442 -0.046775 -0.057424 -0.000935 -0.035526 0.037196 + 78 -0.229985 -0.151036 0.146366 0.138524 -0.119639 -0.267624 + 79 -0.085795 0.027894 -0.014277 -0.012961 0.076887 0.120245 + 80 -0.145740 0.035808 0.073347 0.025006 0.066527 0.025643 + 81 -0.025632 0.172526 0.018956 -0.086968 0.036449 0.280056 + 82 -0.142264 0.012254 0.175825 -0.025898 0.033015 -0.069365 + 83 -0.002036 0.019519 0.042507 -0.036938 -0.015227 -0.005137 + 84 0.021067 -0.176839 -0.007051 -0.095661 -0.246257 -0.049411 + 85 0.110855 0.046980 -0.007935 -0.055128 -0.061603 -0.030343 + 86 0.118541 -0.001717 -0.049413 -0.035209 -0.090150 -0.024425 + 87 0.147129 -0.124597 -0.096076 -0.090920 -0.161941 -0.140651 + 88 -0.060966 -0.030781 0.070537 0.157164 0.065661 -0.080171 + 89 -0.055201 -0.065600 0.062426 0.066671 0.028660 -0.072870 + 90 -0.097334 0.162508 0.085015 -0.074396 0.198212 0.163189 + 91 0.134489 0.085407 -0.115506 0.135454 -0.019030 -0.051171 + 92 0.012284 0.016887 -0.008012 0.065202 0.014404 -0.022300 + 93 0.195537 0.017751 -0.200032 -0.034200 -0.068106 -0.189192 + 94 -0.076695 0.069716 -0.059377 -0.063022 0.114698 0.108573 + 95 -0.036866 0.090606 -0.051552 -0.031033 0.054182 0.063922 + 96 -0.132568 0.020601 0.161960 -0.020907 0.264589 0.000406 + 97 0.027244 -0.170978 -0.034454 -0.069526 0.020604 -0.034516 + 98 -0.013552 -0.016526 -0.021249 -0.028402 0.039201 0.012724 + 99 -0.082903 -0.092303 0.210791 0.043492 0.130096 0.005207 + 100 -0.118764 0.136056 0.057840 -0.111878 -0.068836 0.125002 + 101 0.000833 0.010281 0.027565 -0.054155 -0.051688 0.020859 + 102 0.089354 0.114162 -0.154382 0.022003 -0.130314 -0.063713 + 103 0.088541 -0.076576 0.055822 -0.118366 -0.164907 -0.004934 + 104 0.098387 -0.076329 0.005840 -0.045671 -0.106279 -0.032173 + 105 0.072812 -0.185429 0.126146 0.061749 -0.026027 0.040852 + 106 0.136493 0.006204 -0.100326 0.208019 -0.091539 -0.100682 + 107 0.002090 0.003858 -0.004282 0.092372 0.001046 -0.011314 + 108 -0.095737 0.189655 -0.101462 0.057188 -0.102181 0.152644 + 109 -0.081704 0.001785 0.075294 0.210849 0.089340 0.023584 + 110 -0.093894 0.012294 0.066966 0.082670 0.074654 0.041133 + 111 -0.173110 0.148115 -0.060019 -0.029198 0.069506 0.148263 + 112 0.035481 0.028465 -0.119314 -0.100516 0.042475 -0.110193 + 113 0.031697 0.044132 -0.095818 -0.042148 -0.020726 -0.073162 + 114 0.153184 -0.173687 0.004998 -0.025395 -0.021574 -0.061755 + 115 -0.062856 -0.069672 0.067230 -0.093561 0.219849 0.017100 + 116 -0.006370 -0.003498 -0.014484 -0.043275 0.053873 -0.016205 + 117 0.126182 -0.040855 -0.120357 -0.028563 -0.054176 -0.222564 + 118 -0.105893 0.144614 -0.060879 -0.127212 -0.147525 0.010161 + 119 -0.001456 0.004319 0.015446 -0.052531 -0.039824 0.013167 + 120 -0.133770 0.024560 0.064565 -0.034937 0.231229 0.098006 + 121 0.081481 -0.098230 0.100682 -0.118964 -0.054045 0.038558 + 122 0.075626 -0.098780 0.080332 -0.045067 0.007493 0.030174 + 123 0.015629 0.088655 -0.161192 0.072627 -0.162461 -0.216154 + 124 0.151889 -0.125824 0.073602 0.207784 0.013390 0.076590 + 125 0.000134 -0.003136 0.005572 0.088789 0.000405 0.030507 + 126 -0.011995 -0.077694 0.155513 0.084353 0.192918 0.129436 + 127 -0.105229 0.097471 -0.050321 0.199884 -0.053475 0.050475 + 128 -0.108587 0.093002 -0.043662 0.074775 -0.039600 0.021143 + 129 0.150096 -0.176905 0.225666 0.050967 0.074029 0.204760 + 130 0.059794 -0.020128 -0.032164 -0.087057 0.013562 -0.091738 + 131 0.063491 -0.022278 -0.022296 -0.030122 -0.005690 -0.057092 + 132 -0.131390 0.190302 -0.148039 0.027124 -0.283866 -0.102582 + 133 -0.085782 0.024602 0.014119 -0.084393 0.089980 -0.005565 + 134 0.004596 -0.006385 0.001191 -0.040531 0.025971 -0.016063 + 135 0.175767 -0.168697 0.179325 -0.036097 0.044877 0.164292 + 136 0.005119 -0.032335 0.037215 -0.085733 0.062624 -0.002847 + 137 0.007866 -0.032379 0.038005 -0.037064 0.055573 0.017666 + 138 -0.166912 0.178212 -0.118354 -0.055479 -0.223559 -0.056062 + 139 -0.014820 0.040470 -0.062422 -0.094334 -0.041075 -0.099081 + 140 0.002885 -0.004509 0.000556 -0.032987 0.008043 -0.016099 + 141 0.133822 -0.119030 0.110841 -0.238485 0.076270 -0.023266 + 142 -0.083857 0.082630 -0.063032 0.075118 -0.081237 -0.005886 + 143 -0.096406 0.091809 -0.067011 0.015939 -0.083635 -0.033786 + 144 -0.012679 -0.006613 -0.036500 0.039537 0.087957 -0.027583 + 145 0.047231 -0.025721 0.062846 -0.075697 -0.061227 0.032797 + 146 -0.079641 0.082249 -0.049161 -0.037195 -0.094208 -0.041006 + 147 -0.123322 0.118646 -0.082244 -0.248092 -0.091643 -0.161223 + 148 0.128341 -0.115991 0.104146 0.074451 0.057738 0.113654 + 149 -0.005761 0.003293 -0.002691 0.047070 -0.001646 0.019995 + 54 55 56 57 58 59 + 0 0.012090 0.007917 0.007401 0.006449 0.009218 -0.024177 + 1 -0.006961 -0.061653 0.038435 0.106407 0.031484 -0.037185 + 2 -0.019792 0.044548 -0.016608 -0.075876 0.000911 -0.007134 + 3 -0.015687 0.022458 -0.022453 -0.095715 -0.030589 0.074295 + 4 0.009535 0.076739 -0.045316 -0.128389 -0.035344 0.033467 + 5 0.023421 -0.037561 0.011115 0.046047 -0.016900 0.043817 + 6 0.009908 0.008291 0.001319 0.064204 0.023237 -0.078520 + 7 -0.017021 0.025276 -0.039073 0.022679 0.001241 -0.058263 + 8 -0.011837 -0.011455 0.025970 0.002689 0.031770 -0.032967 + 9 0.001919 0.012912 0.055569 0.013196 0.057118 -0.023518 + 10 0.015056 -0.020628 0.051001 -0.007236 0.015082 0.044307 + 11 0.008135 0.024530 0.002152 0.037366 0.008793 -0.017530 + 12 -0.018535 -0.018023 -0.030019 -0.036105 -0.046204 0.027685 + 13 0.015169 0.044307 -0.027512 -0.005521 0.006240 -0.058464 + 14 0.005674 -0.019178 -0.027590 -0.014576 -0.015721 -0.008487 + 15 -0.056476 -0.011313 -0.119833 0.009392 -0.042573 -0.098574 + 16 -0.060117 -0.061885 -0.039111 -0.006016 -0.044985 0.017016 + 17 -0.047745 0.005075 -0.036961 0.000354 -0.025950 -0.018561 + 18 -0.003377 0.029083 0.101356 0.000139 0.120010 0.081981 + 19 0.115640 0.039632 0.062652 -0.013190 -0.028900 0.005446 + 20 0.075850 -0.010963 0.041729 -0.000822 -0.005189 0.023073 + 21 0.037394 0.010239 0.092256 -0.014841 -0.006265 -0.057704 + 22 -0.092044 -0.015211 0.045985 0.003317 0.095049 0.007063 + 23 -0.065883 0.020107 0.023536 -0.006628 0.047515 -0.009775 + 24 0.054733 0.005313 -0.116198 0.005267 -0.096638 -0.001509 + 25 -0.002791 -0.004884 -0.028751 0.007410 0.005074 0.055799 + 26 0.027923 -0.020792 -0.014648 0.011749 -0.008222 0.032356 + 27 0.026373 0.009028 -0.050076 0.001982 0.090813 0.006419 + 28 0.060908 0.019533 -0.068168 -0.002982 -0.004718 -0.052386 + 29 0.004664 0.017779 -0.031228 -0.011279 0.004879 -0.029801 + 30 -0.006941 0.014127 0.142671 -0.001928 -0.002172 0.034521 + 31 -0.085213 -0.042115 -0.013064 0.003968 -0.081224 0.013784 + 32 -0.023043 -0.018591 -0.004556 0.012173 -0.037869 0.012957 + 33 0.025223 -0.005416 0.019696 -0.004184 -0.108149 -0.054945 + 34 0.096307 0.051429 0.113109 -0.007270 0.006358 -0.029787 + 35 0.037523 0.011794 0.049228 -0.014777 0.007021 -0.018309 + 36 -0.025123 -0.026613 -0.151273 0.013446 0.039828 0.078619 + 37 -0.086682 -0.022716 0.001018 -0.000889 0.059348 0.010271 + 38 -0.042744 0.008613 -0.001091 0.011482 0.020268 0.008360 + 39 -0.052522 -0.007584 0.014623 0.001180 0.068232 -0.005575 + 40 0.025524 0.001797 -0.089644 0.011164 0.016417 0.039613 + 41 0.027395 -0.025088 -0.034440 -0.007946 0.010380 0.012311 + 42 -0.060219 -0.004423 0.136324 -0.003534 -0.136465 -0.008017 + 43 0.084543 0.010372 -0.039850 -0.009221 0.046521 -0.023805 + 44 0.013967 0.035380 -0.022070 0.008941 0.017324 -0.006003 + 45 0.029486 -0.002347 -0.085138 0.003502 0.059524 0.012321 + 46 -0.087209 -0.011545 0.068414 0.006023 -0.085366 0.017802 + 47 -0.018823 -0.028856 0.032841 -0.006675 -0.034012 0.004616 + 48 -0.038992 -0.106962 0.038547 0.121543 0.017763 0.018925 + 49 -0.070340 -0.141880 0.065610 0.183433 0.054590 -0.030369 + 50 0.061329 0.012282 -0.024386 -0.022997 -0.050641 0.071647 + 51 0.015868 -0.120412 0.032967 0.149909 -0.011989 0.060186 + 52 0.109140 -0.137382 0.045917 0.243648 -0.023403 0.044151 + 53 -0.019403 0.035244 -0.015300 -0.067320 -0.001919 0.001997 + 54 -0.020285 0.011753 0.011449 -0.008466 0.025984 -0.043126 + 55 0.032693 0.075398 0.014845 -0.018536 0.044789 -0.123272 + 56 0.038062 -0.045549 -0.010740 0.035775 -0.047169 0.089580 + 57 -0.119261 -0.004578 -0.022617 -0.200871 -0.038542 0.168966 + 58 -0.053814 0.054150 -0.051292 -0.205474 -0.056881 0.126153 + 59 -0.065393 -0.033549 0.025931 -0.001978 0.033897 -0.004718 + 60 0.124335 -0.013619 -0.050379 -0.105914 -0.154716 0.289928 + 61 0.012877 0.050883 -0.059501 -0.182468 -0.077610 0.141867 + 62 0.029082 -0.039656 0.011380 0.047442 -0.020686 0.051327 + 63 0.095081 -0.079374 -0.020248 0.228829 -0.024659 -0.058576 + 64 0.145380 -0.037803 -0.067616 0.195074 -0.108133 0.047552 + 65 -0.013015 -0.014139 0.027877 0.007486 0.034806 -0.036459 + 66 -0.125100 -0.073968 -0.009139 0.146645 0.058951 -0.164375 + 67 -0.148147 -0.039791 -0.052187 0.073806 0.039135 -0.144391 + 68 0.054842 -0.018233 0.035180 0.060998 -0.002827 0.020790 + 69 0.189674 -0.057752 0.096055 0.183372 -0.045791 0.214676 + 70 0.141915 -0.075950 0.068627 0.070303 -0.030640 0.169412 + 71 0.015776 0.022046 0.004221 0.047262 0.004175 -0.008641 + 72 -0.159586 -0.064566 0.111582 -0.021485 0.136044 -0.011977 + 73 -0.122857 -0.089245 0.101084 -0.029434 0.076077 0.071738 + 74 -0.036113 0.017058 -0.000394 -0.012824 0.053098 -0.087845 + 75 0.207987 -0.096195 -0.043770 0.141815 -0.244648 0.326006 + 76 -0.032085 -0.054632 -0.034909 -0.057428 0.020296 -0.068449 + 77 0.027883 -0.015504 -0.029919 0.006146 -0.034437 0.014722 + 78 0.012167 0.022924 0.051893 -0.228482 -0.022713 0.030974 + 79 0.002069 0.068756 -0.047461 0.037562 0.004221 -0.077982 + 80 -0.006283 0.080861 -0.022902 -0.023934 -0.001280 -0.058656 + 81 0.107885 0.033202 -0.202523 0.236814 -0.227248 -0.013505 + 82 -0.106288 0.037649 -0.039848 -0.032970 -0.023796 -0.046325 + 83 -0.036916 -0.015259 -0.038445 0.005880 -0.033496 -0.006578 + 84 -0.098029 -0.053014 -0.174295 -0.137650 -0.055117 -0.287997 + 85 -0.033508 -0.099043 -0.026111 0.009657 -0.051407 0.063067 + 86 -0.009103 -0.086078 -0.030338 -0.015059 -0.040903 0.013948 + 87 -0.080473 -0.089703 0.152348 -0.174016 0.230411 0.127734 + 88 0.095929 0.094245 0.060905 0.003316 -0.036432 -0.012073 + 89 0.011824 0.062803 0.048163 -0.021283 0.012541 0.000139 + 90 0.069267 0.096214 0.127455 0.217841 0.077401 0.371498 + 91 0.153518 -0.064265 0.072259 -0.030352 -0.030543 -0.005013 + 92 0.067945 0.011567 0.042059 0.003119 -0.004494 0.026863 + 93 -0.041341 -0.213451 0.154183 -0.205161 0.025634 -0.184839 + 94 -0.039846 -0.022576 0.050156 0.035492 0.092087 0.044088 + 95 0.012046 -0.043500 0.039730 0.010416 0.042516 0.025740 + 96 -0.023011 0.124827 0.088174 0.166717 -0.126590 0.013472 + 97 -0.155316 0.042626 0.058167 -0.040526 0.138499 -0.018580 + 98 -0.047884 0.002460 0.023425 -0.000272 0.042781 -0.002931 + 99 -0.097017 0.158034 -0.234367 0.193152 -0.245165 0.119867 + 100 0.081258 -0.075855 -0.019594 0.007417 0.020025 0.063205 + 101 0.010747 -0.007538 -0.014910 0.006111 -0.005268 0.027780 + 102 -0.023629 -0.245337 -0.172480 -0.148945 -0.112191 -0.044198 + 103 -0.033044 0.048468 -0.031278 0.013336 0.023694 0.050641 + 104 -0.042663 0.029196 -0.026893 -0.007771 0.018733 0.012575 + 105 -0.194738 0.205965 -0.134224 0.154116 0.144969 0.057940 + 106 0.019864 0.016418 -0.084434 -0.045427 -0.004626 -0.076651 + 107 0.025718 0.009412 -0.026450 -0.006209 0.000614 -0.025586 + 108 0.016078 -0.277800 -0.075399 -0.149615 0.254094 -0.072773 + 109 0.090912 0.030659 -0.074821 0.026702 -0.036125 -0.032024 + 110 0.055791 -0.003345 -0.040363 0.018838 -0.023241 -0.004866 + 111 0.057991 -0.231367 0.239472 -0.139450 0.085275 -0.012075 + 112 -0.102048 -0.017036 -0.017173 0.000304 -0.091720 0.001910 + 113 -0.047405 -0.004625 -0.001827 -0.011218 -0.040164 -0.011183 + 114 -0.209351 0.262506 0.173609 0.127909 0.004387 0.094547 + 115 -0.017969 -0.065151 -0.005772 0.016563 -0.102429 0.013901 + 116 -0.030476 -0.024039 -0.006997 0.002426 -0.035346 0.008576 + 117 -0.100567 0.249412 -0.001762 0.089182 -0.162329 -0.144308 + 118 0.089887 -0.000141 0.138088 -0.048230 0.016554 -0.043066 + 119 0.045146 0.012872 0.046914 -0.008525 0.006535 -0.010611 + 120 0.211574 -0.228805 0.067838 -0.128999 -0.100538 -0.223193 + 121 0.077823 0.081155 0.116440 0.018702 -0.002118 -0.009134 + 122 0.024769 0.041624 0.053301 0.018930 -0.006289 0.002550 + 123 -0.085916 0.220692 -0.239782 0.097358 0.097758 0.119872 + 124 -0.090110 0.009469 0.000826 0.023844 0.060402 0.023463 + 125 -0.038298 -0.013018 0.003844 0.000272 0.019927 0.003341 + 126 0.211290 -0.205105 -0.182281 -0.080053 0.153545 0.063821 + 127 -0.090043 -0.033211 0.008436 -0.010915 0.065760 0.007114 + 128 -0.028908 -0.026178 0.009034 -0.014507 0.035686 -0.000073 + 129 0.199469 -0.110859 0.069934 -0.076237 0.211857 -0.116234 + 130 -0.012421 0.045119 -0.110574 0.034296 0.014106 0.055881 + 131 -0.023241 0.043925 -0.059384 0.026918 0.009317 0.030425 + 132 -0.040954 0.211726 0.031027 0.045409 0.173271 -0.082235 + 133 0.074752 -0.085139 -0.102776 -0.025548 0.044222 0.037299 + 134 0.014228 -0.012907 -0.035847 0.000016 0.000912 0.018409 + 135 0.119614 -0.071701 0.261317 -0.057837 -0.228324 -0.069819 + 136 0.106171 -0.029648 -0.048731 -0.022911 0.056414 -0.021782 + 137 0.060731 -0.039687 -0.024973 -0.018834 0.026925 -0.007696 + 138 -0.045442 0.143828 0.232309 0.020476 -0.248229 -0.048213 + 139 0.026954 0.082025 -0.061953 0.023269 0.037641 -0.006434 + 140 0.030416 0.008232 -0.023399 -0.001117 0.026513 -0.008019 + 141 0.279251 -0.001913 -0.108828 -0.037558 0.185188 -0.070896 + 142 -0.100932 0.036839 0.073453 0.018743 -0.088944 0.011778 + 143 -0.047753 0.053865 0.036810 0.016480 -0.038078 -0.003037 + 144 -0.089434 -0.045159 -0.094093 0.015215 0.006195 0.062618 + 145 0.126831 0.031365 0.082333 -0.022680 0.005315 -0.066144 + 146 0.013382 0.067815 0.028137 0.010262 -0.002441 -0.023099 + 147 0.173111 0.130461 -0.128990 0.011883 0.172857 -0.055411 + 148 0.003759 -0.075458 0.096562 -0.027273 -0.076135 -0.008955 + 149 -0.043512 -0.012956 0.028678 0.001744 -0.039840 0.011587 + 60 61 62 63 64 65 + 0 -0.019953 -0.009549 -0.005949 -0.047723 -0.008399 -0.052138 + 1 -0.014748 -0.000296 0.005978 0.014062 -0.004068 0.029257 + 2 -0.009889 -0.005615 -0.003136 -0.024618 -0.002978 -0.020970 + 3 0.044421 0.011903 0.006415 0.068225 0.044717 0.068077 + 4 0.009064 -0.003117 -0.010341 -0.039630 -0.003841 -0.065138 + 5 0.030841 0.008899 0.003809 0.044839 0.029101 0.034351 + 6 -0.048616 -0.011532 -0.007945 -0.079957 -0.073479 -0.079154 + 7 -0.016905 0.012834 -0.000283 0.020765 -0.092367 0.070246 + 8 -0.027389 -0.013765 0.000589 -0.037490 0.021655 -0.034997 + 9 -0.034274 -0.029590 0.005845 -0.040077 0.114243 0.023778 + 10 0.002343 -0.022712 0.000509 -0.046109 0.119599 -0.085263 + 11 -0.013663 -0.007648 -0.002488 -0.026193 0.009921 -0.005198 + 12 0.035234 0.031247 -0.001543 0.059528 -0.158115 0.014800 + 13 -0.024257 -0.003593 -0.012293 -0.021947 0.031695 0.074379 + 14 0.007445 0.013230 -0.001456 0.027669 -0.023732 0.032077 + 15 0.008292 0.033223 -0.037355 0.021700 0.104282 0.016202 + 16 0.046938 0.034349 -0.013106 0.056709 -0.037740 -0.074984 + 17 0.017374 0.018490 -0.017066 0.016033 -0.016899 -0.027445 + 18 -0.064956 -0.060404 0.104376 0.007278 -0.037657 0.030470 + 19 0.015520 -0.010669 -0.058752 -0.081367 -0.033315 0.039798 + 20 0.006177 -0.007658 -0.011896 -0.025152 -0.014253 0.017735 + 21 0.083503 0.019220 -0.133516 0.032267 -0.009664 0.021472 + 22 0.003195 -0.016638 0.033329 0.105968 -0.001192 -0.024577 + 23 -0.000464 -0.009863 0.006320 0.040149 -0.006036 -0.007130 + 24 -0.088688 0.058819 0.120009 -0.024294 0.018389 0.024096 + 25 0.001638 -0.068439 -0.010301 -0.109901 -0.011277 -0.001878 + 26 0.003837 -0.023591 -0.001554 -0.043165 -0.001165 -0.002148 + 27 0.051318 -0.153036 -0.043213 0.009497 -0.012799 0.027409 + 28 -0.022777 -0.001524 0.065605 0.102447 0.013138 0.019621 + 29 -0.015423 -0.004834 0.029562 0.039646 0.003285 0.010526 + 30 -0.050269 0.160048 -0.047922 -0.038737 0.000950 0.019898 + 31 0.021223 -0.000929 0.032705 -0.079211 -0.001118 -0.045882 + 32 0.014836 0.000140 0.010809 -0.030566 0.000848 -0.020824 + 33 0.069005 -0.094467 0.097269 -0.030315 -0.000339 0.025555 + 34 -0.006496 0.048479 0.010606 0.033995 0.002766 0.062731 + 35 -0.008764 0.021967 0.005798 0.012007 0.000142 0.027190 + 36 -0.098769 -0.014374 -0.115327 0.000090 -0.003694 0.011453 + 37 0.033850 0.063482 0.006667 -0.015608 0.000741 -0.079424 + 38 0.020525 0.025069 0.003220 -0.004490 0.001131 -0.034157 + 39 0.114251 0.081326 0.064052 -0.095971 -0.003522 0.037460 + 40 -0.023629 -0.008635 -0.041751 -0.046415 -0.005077 0.101143 + 41 -0.016632 -0.003318 -0.018077 -0.019507 -0.002729 0.042007 + 42 -0.078304 -0.082617 -0.028340 0.053384 0.001982 -0.019672 + 43 -0.014116 0.011865 0.002960 0.080957 0.005809 -0.102205 + 44 0.000306 0.005118 0.001706 0.034245 0.002914 -0.042583 + 45 0.028673 0.030856 0.003989 -0.034458 -0.002036 0.027767 + 46 -0.027054 -0.043540 -0.019353 -0.033925 -0.003313 0.059689 + 47 -0.015265 -0.018176 -0.008238 -0.014577 -0.001752 0.024856 + 48 0.032440 0.021514 0.021813 0.130672 0.026516 0.146624 + 49 0.009331 0.019579 0.027836 0.139259 0.014679 0.180208 + 50 0.039867 0.007267 -0.005373 0.010847 0.017871 -0.019003 + 51 0.056899 0.026925 0.018996 0.139995 0.034720 0.140021 + 52 0.040723 0.015845 0.004089 0.056049 0.010948 0.025490 + 53 -0.002494 -0.002521 -0.001129 -0.008620 0.002165 -0.005200 + 54 -0.030134 -0.010864 -0.002408 -0.040826 -0.009505 -0.029465 + 55 -0.097170 -0.042727 -0.026856 -0.211319 -0.049079 -0.198426 + 56 0.062894 0.021841 0.007241 0.089235 0.028413 0.057238 + 57 0.110881 0.036255 0.032259 0.233976 0.128005 0.211518 + 58 0.072370 0.018640 0.007505 0.090841 0.062019 0.033153 + 59 0.004910 0.006022 0.017286 0.079597 0.037425 0.118351 + 60 0.169003 0.036853 0.001034 0.145819 0.143406 0.041406 + 61 0.080445 0.019986 0.002942 0.083585 0.061472 0.046664 + 62 0.034869 0.009286 0.003527 0.046208 0.034488 0.031440 + 63 -0.008307 0.022834 -0.005266 0.003498 -0.169063 -0.017627 + 64 0.055817 0.040762 -0.014066 0.030059 -0.192214 -0.041048 + 65 -0.028957 -0.013954 0.001253 -0.035613 0.023752 -0.029459 + 66 -0.051969 0.023991 0.007312 0.048013 -0.160290 0.033894 + 67 -0.024856 0.044445 0.014639 0.140197 -0.171678 0.192687 + 68 -0.006740 -0.019090 -0.008607 -0.083297 0.034303 -0.141437 + 69 0.075248 -0.037744 -0.001729 -0.069016 0.323770 -0.209144 + 70 0.068996 -0.020584 0.004167 0.005414 0.303860 -0.069131 + 71 -0.010079 -0.008649 -0.003710 -0.032766 0.016534 -0.023961 + 72 -0.015438 -0.019068 0.048653 0.135605 0.239821 0.153531 + 73 0.027172 -0.013772 0.037050 0.104465 0.242131 0.005247 + 74 -0.041547 -0.002338 0.007863 0.028037 -0.003954 0.134795 + 75 0.204511 0.079419 -0.007085 0.126412 -0.343489 -0.178927 + 76 -0.019075 0.005975 -0.003527 0.020903 0.096336 0.055588 + 77 0.021310 0.017128 -0.003982 0.029670 -0.045877 0.018947 + 78 -0.031552 -0.018457 -0.015027 -0.164332 -0.339008 -0.154245 + 79 -0.018383 0.003937 -0.016554 0.008785 0.068846 0.119413 + 80 -0.026352 -0.002452 -0.018446 -0.043794 -0.053970 0.043464 + 81 0.124871 0.065402 -0.136871 -0.053154 0.294429 -0.120183 + 82 0.018022 0.027652 -0.028343 0.028280 -0.095047 -0.023517 + 83 0.025826 0.021283 -0.017071 0.022339 -0.007401 -0.037917 + 84 -0.058322 0.024002 -0.128890 -0.203355 0.189836 -0.089880 + 85 0.069520 0.041080 0.001189 0.105708 -0.054128 -0.065545 + 86 0.038327 0.028498 -0.013144 0.042805 -0.016734 -0.042655 + 87 -0.195939 -0.129595 0.228087 -0.144498 -0.123899 -0.097163 + 88 0.032888 -0.005467 -0.085561 -0.067468 -0.035633 0.058448 + 89 -0.005246 -0.017683 -0.022244 -0.047906 -0.041532 0.016710 + 90 -0.030822 -0.100356 0.213420 -0.019265 -0.079466 -0.122718 + 91 0.040565 0.006885 -0.073898 -0.028673 -0.021086 0.043103 + 92 0.003020 -0.011996 -0.010429 -0.035622 -0.019985 0.016115 + 93 0.157597 0.017174 -0.318064 -0.046122 -0.032172 -0.118048 + 94 0.003189 -0.022336 0.056694 0.118972 0.001660 -0.009049 + 95 0.014382 -0.014171 0.008253 0.046539 -0.002226 -0.009863 + 96 0.292650 0.036959 -0.337537 0.027627 0.013039 -0.137518 + 97 -0.032788 -0.043648 0.044932 0.073870 -0.024896 0.002260 + 98 0.004252 -0.006654 0.008356 0.048356 -0.002684 -0.009796 + 99 -0.109306 0.170296 0.255558 -0.001741 0.057975 -0.135201 + 100 0.017691 -0.086231 -0.013800 -0.081946 -0.007895 0.007599 + 101 0.000101 -0.026205 -0.002159 -0.050361 -0.003810 0.000230 + 102 -0.240148 0.160411 0.292200 -0.064734 0.029174 -0.112445 + 103 0.007134 -0.093612 -0.017494 -0.104897 -0.016661 0.015989 + 104 -0.015125 -0.042741 0.013248 -0.043679 -0.008224 0.004277 + 105 0.221052 -0.322952 -0.103499 0.107752 -0.013914 -0.130433 + 106 -0.055404 -0.006718 0.093227 0.072385 0.008062 0.033213 + 107 -0.014265 0.001719 0.028926 0.042845 0.004830 0.013531 + 108 0.115573 -0.331139 -0.069311 0.065262 -0.033746 -0.111198 + 109 -0.020563 0.010356 0.075574 0.093963 0.018157 0.028388 + 110 -0.001486 -0.005530 0.035072 0.033862 0.008800 0.006150 + 111 -0.173348 0.392794 -0.056012 0.040170 0.010912 -0.109621 + 112 0.022727 -0.015162 0.048296 -0.086359 -0.002318 -0.029637 + 113 0.001690 0.000581 0.029920 -0.033266 -0.000806 -0.008256 + 114 -0.079001 0.378450 -0.085793 0.080251 0.024573 -0.126203 + 115 0.037081 -0.008762 0.047407 -0.071688 0.002733 -0.033554 + 116 0.012164 -0.006564 0.012661 -0.038445 -0.000956 -0.017068 + 117 0.219419 -0.198481 0.247393 0.110359 0.015986 -0.113056 + 118 -0.023778 0.077628 0.015653 0.008946 -0.000351 0.065900 + 119 -0.010638 0.023621 -0.001262 0.010221 0.000322 0.033284 + 120 0.149615 -0.182018 0.268008 0.080270 0.006778 -0.098910 + 121 0.000258 0.065888 0.000898 0.022268 0.003924 0.065874 + 122 0.008953 0.035632 0.001577 0.004920 0.002549 0.020739 + 123 -0.220600 -0.005108 -0.233566 0.212409 0.009915 -0.113465 + 124 0.054906 0.076390 0.007336 -0.028414 0.001517 -0.060802 + 125 0.021699 0.025295 0.008878 -0.013545 0.000184 -0.031800 + 126 -0.279106 0.013752 -0.225426 0.187697 0.002863 -0.104326 + 127 0.039424 0.074966 0.012780 -0.035278 -0.000941 -0.062918 + 128 0.013970 0.039696 0.005454 -0.020809 -0.001290 -0.016446 + 129 0.226121 0.190926 0.190667 -0.042882 0.003282 -0.044158 + 130 -0.024202 -0.010090 -0.054201 -0.046249 -0.004570 0.099079 + 131 -0.008144 -0.002536 -0.027585 -0.015472 -0.001315 0.033711 + 132 0.265998 0.178892 0.188741 -0.026439 0.007734 -0.051949 + 133 -0.046440 0.002107 -0.053935 -0.052033 -0.007157 0.095999 + 134 -0.019145 -0.009128 -0.023086 -0.021653 -0.002771 0.047581 + 135 -0.224907 -0.174849 -0.065162 0.255800 0.012381 -0.153850 + 136 -0.017990 0.015893 -0.000483 0.066468 0.004207 -0.088691 + 137 -0.012856 0.006394 -0.003859 0.019606 0.000705 -0.026308 + 138 -0.196044 -0.178915 -0.064653 0.262580 0.014950 -0.155223 + 139 -0.005266 0.007554 -0.004334 0.072285 0.005945 -0.085786 + 140 0.002362 0.011207 0.004092 0.026897 0.002232 -0.040614 + 141 0.027676 0.085464 0.044749 0.150687 0.011967 -0.205951 + 142 -0.029048 -0.046563 -0.017499 -0.002573 -0.000642 0.025265 + 143 -0.014082 -0.021099 -0.004221 0.030165 0.002278 -0.025532 + 144 0.033063 0.008447 -0.019282 -0.155326 -0.011248 0.162991 + 145 -0.038736 -0.006610 0.017493 0.162643 0.011364 -0.162512 + 146 -0.008704 -0.003599 0.008008 0.072225 0.005637 -0.071581 + 147 0.047741 0.083470 0.044947 0.149843 0.013325 -0.202104 + 148 -0.051404 -0.045043 -0.015983 0.017103 -0.000479 -0.000997 + 149 -0.011490 -0.020017 -0.010309 -0.026411 -0.002457 0.040285 + 66 67 68 69 70 71 + 0 -0.052656 -0.012297 0.004286 -0.020685 -0.009392 -0.040303 + 1 0.027478 -0.011145 0.004827 0.018453 0.018348 0.036323 + 2 -0.025591 -0.064009 0.023372 0.021164 0.039815 0.043605 + 3 0.068485 0.009185 -0.004097 0.029036 0.012820 0.051892 + 4 -0.063871 0.004023 -0.002658 -0.028756 -0.023250 -0.048605 + 5 0.042683 0.104168 -0.037436 -0.029006 -0.056760 -0.051782 + 6 -0.074775 0.000008 0.000140 -0.023528 -0.013490 -0.024008 + 7 0.079941 0.009617 -0.007060 0.031962 0.005320 0.041671 + 8 -0.049018 -0.115953 0.039022 0.022811 0.045287 0.021195 + 9 0.041432 0.008875 -0.008940 0.022956 -0.006925 0.020428 + 10 -0.084799 0.008734 0.000282 -0.021541 -0.005388 -0.003473 + 11 0.019619 0.125744 -0.037072 -0.017590 -0.025923 0.017319 + 12 0.001488 -0.006975 0.003420 -0.016860 -0.002554 -0.026275 + 13 0.095765 0.013397 -0.007479 0.023254 0.000242 0.000076 + 14 0.011289 -0.120749 0.026006 0.016282 -0.003092 -0.038815 + 15 -0.015115 -0.021324 0.006801 -0.028616 -0.004975 -0.024015 + 16 -0.110481 -0.008506 -0.000901 -0.017862 -0.014747 0.015241 + 17 -0.029939 0.094333 -0.004457 -0.021828 0.036039 0.030471 + 18 0.015620 -0.006621 0.007250 -0.030847 0.004842 -0.022510 + 19 0.105821 0.010574 0.006664 0.023761 0.026353 -0.017703 + 20 0.032124 -0.081493 -0.012085 0.014652 -0.060722 -0.025044 + 21 -0.016705 -0.013094 0.008316 -0.043243 -0.000959 -0.007474 + 22 -0.105887 -0.003118 -0.017227 -0.006801 -0.033160 0.035158 + 23 -0.034742 0.069188 0.031937 -0.012229 0.077705 0.007735 + 24 0.007604 -0.010252 0.008450 -0.041535 0.003253 -0.000025 + 25 0.109532 0.002877 0.024536 0.006513 0.033779 -0.042443 + 26 0.038682 -0.057342 -0.049384 0.006747 -0.079021 0.007631 + 27 -0.014200 -0.006984 0.008055 -0.044392 0.000390 0.020810 + 28 -0.110219 0.001749 -0.033613 0.011008 -0.028596 0.039308 + 29 -0.040517 0.048903 0.065887 0.001156 0.065445 -0.018634 + 30 0.003975 -0.008497 0.005298 -0.041295 0.000600 0.026456 + 31 0.113685 -0.002790 0.039380 -0.013606 0.017212 -0.031793 + 32 0.043210 -0.041179 -0.079336 -0.007093 -0.039843 0.021229 + 33 -0.013376 -0.003402 0.006825 -0.033942 -0.000043 0.034312 + 34 -0.115657 0.005276 -0.044910 0.026864 -0.003580 0.009504 + 35 -0.044725 0.035760 0.089181 0.017374 0.005472 -0.017943 + 36 0.002907 -0.005364 0.001591 -0.029943 0.001237 0.031952 + 37 0.116553 -0.005892 0.047610 -0.028832 -0.011385 0.007780 + 38 0.045777 -0.030915 -0.096358 -0.022211 0.029217 0.006120 + 39 -0.026329 0.000513 0.004096 -0.013265 -0.001402 0.021497 + 40 -0.125609 0.007739 -0.049125 0.036890 0.022670 -0.030377 + 41 -0.049540 0.027649 0.097305 0.029530 -0.057605 0.002939 + 42 0.021309 -0.003782 -0.000511 -0.014398 0.002148 0.014903 + 43 0.115507 -0.006555 0.048086 -0.032640 -0.031062 0.037871 + 44 0.045624 -0.024556 -0.099112 -0.029613 0.078257 -0.015732 + 45 -0.031680 0.004384 -0.001576 0.013265 -0.000726 -0.010690 + 46 -0.067182 0.003498 -0.031289 0.020041 0.022396 -0.027442 + 47 -0.026579 0.015318 0.065315 0.019776 -0.056457 0.013017 + 48 0.141777 0.035693 -0.012855 0.042956 0.013823 0.073556 + 49 0.169775 -0.030440 0.012529 0.091032 0.075031 0.170039 + 50 -0.006211 0.125424 -0.046967 -0.062085 -0.093057 -0.119603 + 51 0.145883 0.115594 -0.040328 0.014191 -0.030483 0.028661 + 52 0.042597 0.223288 -0.079072 -0.092097 -0.141339 -0.178402 + 53 -0.009105 -0.051663 0.018913 0.023364 0.036537 0.048064 + 54 -0.035074 -0.074633 0.027742 0.020807 0.044810 0.042936 + 55 -0.192275 -0.070870 0.023841 -0.052203 -0.011204 -0.099769 + 56 0.061567 0.129082 -0.047190 -0.040400 -0.078428 -0.083366 + 57 0.171845 -0.033065 0.008471 0.022664 0.007439 -0.048971 + 58 0.006886 0.026853 -0.013309 -0.067406 -0.071144 -0.191656 + 59 0.104385 -0.104613 0.037344 0.089092 0.093712 0.148183 + 60 0.051804 0.181296 -0.048113 -0.036427 -0.031675 0.003158 + 61 0.032923 -0.103592 0.049320 0.078842 0.130633 0.189483 + 62 0.040217 0.113121 -0.040104 -0.033924 -0.061508 -0.059164 + 63 -0.033395 -0.139178 0.073083 0.056626 0.157268 0.142503 + 64 -0.020071 0.173332 -0.028890 -0.047847 0.015261 0.027385 + 65 -0.044137 -0.123753 0.041643 0.027588 0.050427 0.027314 + 66 -0.021687 -0.055156 0.009923 -0.079090 -0.063796 -0.227658 + 67 0.145405 -0.096083 0.019963 0.013540 -0.007392 -0.099646 + 68 -0.130430 0.107311 -0.031165 -0.084331 -0.065525 -0.093527 + 69 -0.182817 0.146315 0.008745 -0.023361 0.108992 0.146414 + 70 -0.090942 -0.170692 0.087953 0.060239 0.161294 0.119426 + 71 0.002956 0.143063 -0.039855 -0.023530 -0.025471 0.022105 + 72 0.060498 -0.147029 0.039517 -0.050788 -0.023131 -0.203215 + 73 -0.088252 -0.079042 0.031319 -0.108111 -0.029937 -0.208646 + 74 0.125700 -0.123357 0.024532 0.066232 0.020442 0.012729 + 75 -0.191911 -0.116105 0.106461 0.054513 0.205818 0.095469 + 76 0.006478 -0.239050 0.034716 0.014712 -0.049798 -0.091815 + 77 0.004776 -0.102783 0.030275 0.021200 0.019442 -0.021070 + 78 -0.023716 0.182055 -0.119976 0.097647 -0.137228 0.179778 + 79 0.129186 0.064360 -0.000773 -0.010376 0.031809 -0.025213 + 80 0.093662 0.159592 -0.042881 0.005982 -0.007550 0.038683 + 81 -0.052809 0.010227 0.067810 0.152365 0.168369 0.118857 + 82 -0.025677 0.221795 -0.019366 -0.067316 0.058642 0.039042 + 83 -0.046790 0.046182 -0.000337 -0.010194 0.021412 0.025531 + 84 0.036231 0.154744 -0.139265 0.146276 -0.151683 0.173168 + 85 -0.140727 -0.137536 0.024766 -0.032068 -0.037238 -0.041067 + 86 -0.076103 -0.115794 0.000363 0.005747 -0.059221 -0.020076 + 87 0.061868 0.166768 -0.151553 0.204589 -0.104987 0.200507 + 88 0.111885 0.076333 0.046423 -0.018964 0.116328 -0.032495 + 89 0.062383 0.108156 0.017902 0.004402 0.087412 0.013729 + 90 -0.016747 -0.033957 0.059828 0.212558 0.090242 0.030955 + 91 0.043748 -0.188299 -0.036189 -0.001177 -0.151241 -0.053041 + 92 0.044638 -0.038430 -0.002219 0.019889 -0.021463 -0.016857 + 93 0.019122 0.124716 -0.164314 0.234243 -0.074727 0.150354 + 94 -0.116676 -0.104445 -0.042270 -0.030356 -0.129059 0.020891 + 95 -0.047619 -0.086030 -0.052122 0.005331 -0.114103 0.018235 + 96 -0.016561 0.011401 0.070791 0.246330 0.059701 -0.027484 + 97 -0.060299 0.160550 0.063129 -0.051643 0.164644 0.017274 + 98 -0.045714 0.026046 0.009409 -0.007664 0.024785 0.011754 + 99 0.010815 -0.013629 0.029548 0.279351 -0.062420 -0.076882 + 100 0.070782 -0.128441 -0.119691 -0.012064 -0.169476 0.031256 + 101 0.047947 -0.023583 -0.013405 0.001658 -0.025437 -0.007422 + 102 0.047189 0.123912 -0.133466 0.243869 0.039235 0.028649 + 103 0.108283 0.057311 0.108132 -0.031231 0.133524 -0.069150 + 104 0.045890 0.070325 0.078971 -0.007178 0.114287 -0.039396 + 105 0.009668 0.014184 0.061074 0.280520 -0.092661 -0.132066 + 106 -0.082098 0.112504 0.142851 -0.020942 0.154943 -0.031944 + 107 -0.048523 0.017386 0.014958 -0.004291 0.019073 0.006479 + 108 0.022256 0.088339 -0.147239 0.243714 0.079460 -0.073439 + 109 -0.112194 -0.067544 -0.114886 -0.012814 -0.126439 0.085000 + 110 -0.039793 -0.059797 -0.100558 0.000778 -0.096270 0.050535 + 111 0.040463 0.083101 -0.084946 0.220866 0.159461 -0.204170 + 112 0.107766 0.038897 0.158950 -0.032103 0.057925 -0.049112 + 113 0.038759 0.045259 0.126026 -0.008730 0.053538 -0.040170 + 114 0.023101 -0.006849 0.004945 0.268649 -0.166357 -0.133600 + 115 0.084217 -0.092091 -0.183991 -0.033845 -0.071310 0.056870 + 116 0.049563 -0.017068 -0.019593 -0.015721 -0.008237 0.005701 + 117 0.023223 0.008218 0.040775 0.236609 -0.180122 -0.136199 + 118 -0.093978 0.081724 0.200271 0.019467 0.028646 -0.031587 + 119 -0.052029 0.013778 0.019325 0.004805 0.006022 0.002037 + 120 0.026948 0.054993 -0.100303 0.190864 0.173716 -0.256563 + 121 -0.113990 -0.041631 -0.166311 0.000398 -0.024452 0.055260 + 122 -0.038780 -0.041039 -0.136002 -0.006091 -0.014279 0.034455 + 123 0.041346 -0.008255 -0.017285 0.181444 -0.160524 -0.105739 + 124 0.088331 -0.068987 -0.219885 -0.057431 0.077793 0.016945 + 125 0.050363 -0.013279 -0.022466 -0.024621 0.013599 0.010250 + 126 0.050074 0.047426 -0.027632 0.144986 0.157740 -0.266740 + 127 0.106556 0.026568 0.186813 -0.024224 -0.061267 0.022357 + 128 0.034317 0.031201 0.150215 -0.000864 -0.046310 0.007535 + 129 0.014676 0.028018 -0.032938 0.096737 0.126751 -0.211516 + 130 -0.122363 -0.025094 -0.187140 0.009553 0.092794 -0.031158 + 131 -0.042756 -0.028186 -0.150867 -0.008819 0.076508 -0.017705 + 132 0.013650 -0.000872 0.005402 0.123793 -0.129988 -0.067998 + 133 -0.107250 0.063339 0.222221 0.054835 -0.117048 0.010974 + 134 -0.055807 0.011974 0.021405 0.015980 -0.011313 -0.002887 + 135 0.137074 0.006656 0.024940 0.012651 0.054373 -0.086334 + 136 0.104610 0.020483 0.188193 -0.011330 -0.140439 0.076198 + 137 0.032985 0.023592 0.148157 0.008584 -0.109146 0.045499 + 138 0.131207 -0.021234 -0.021924 0.023170 -0.058041 -0.006439 + 139 0.091730 -0.054400 -0.222883 -0.064573 0.175084 -0.035528 + 140 0.046875 -0.010655 -0.024760 -0.022565 0.026136 0.004260 + 141 0.228557 -0.000247 0.157119 -0.053271 -0.110172 0.091330 + 142 -0.030207 -0.021363 -0.137282 -0.012972 0.111527 -0.043786 + 143 0.027139 -0.027118 -0.123386 -0.033146 0.101455 -0.021314 + 144 -0.175376 0.021138 -0.011123 0.061828 -0.000591 -0.050763 + 145 0.171322 -0.010413 0.062823 -0.048508 -0.043664 0.062232 + 146 0.072724 -0.031963 -0.127273 -0.043918 0.110977 -0.020828 + 147 0.218099 -0.053443 -0.131595 -0.091144 0.112234 0.011744 + 148 0.005960 0.031418 0.180328 0.018601 -0.145625 0.062017 + 149 -0.045166 0.007939 0.010209 0.019218 -0.012419 -0.009150 + 72 73 74 75 76 77 + 0 -0.000700 -0.034238 -0.021226 -0.024083 -0.012685 -0.016672 + 1 0.009704 0.024498 0.002371 0.015794 -0.002602 0.018269 + 2 0.027286 0.018246 -0.028865 0.005299 -0.034015 0.025153 + 3 -0.002174 0.043182 0.037487 0.032391 0.033939 0.010501 + 4 -0.011156 -0.024166 0.009014 -0.002717 0.018678 -0.000660 + 5 -0.034204 -0.014918 0.030614 -0.002209 0.023961 -0.008954 + 6 -0.003650 0.007564 0.030529 0.035990 0.038426 0.034292 + 7 -0.014827 0.029553 0.045098 0.013547 0.041167 -0.027380 + 8 0.014868 -0.010701 -0.002336 -0.013006 0.021014 -0.038414 + 9 -0.024040 0.012252 0.032717 -0.008009 0.013953 -0.026847 + 10 0.007039 0.025940 0.022402 0.043713 0.022979 0.031129 + 11 0.008553 0.036347 -0.018116 0.017671 -0.041003 0.020084 + 12 0.015843 -0.009641 -0.023939 0.023154 -0.006308 0.042159 + 13 -0.008365 -0.030212 -0.025968 -0.039605 -0.019736 -0.010528 + 14 -0.034533 -0.028694 0.040511 0.001720 0.028431 0.019785 + 15 0.023267 0.018768 -0.008317 0.053359 0.001739 0.030729 + 16 -0.014758 0.041086 0.036510 0.007923 -0.006584 -0.020431 + 17 0.054785 -0.003948 -0.039712 -0.009722 0.018740 -0.020780 + 18 0.036468 0.012910 -0.013734 0.035310 0.006513 -0.009795 + 19 0.017136 -0.041946 -0.019433 0.007567 0.021393 0.025798 + 20 -0.043827 0.031335 0.001810 0.019870 -0.049272 0.010396 + 21 0.025826 0.033896 0.009646 0.004194 -0.001867 -0.047587 + 22 -0.031073 0.021602 0.002168 -0.032396 -0.014131 -0.006871 + 23 0.020557 -0.041769 0.034693 -0.013065 0.028915 0.008013 + 24 0.019493 0.026331 0.017569 -0.025225 0.000020 -0.033991 + 25 0.023244 -0.002533 0.011139 0.032692 -0.007014 -0.009869 + 26 0.014476 0.028600 -0.051651 -0.002351 0.018172 -0.015403 + 27 -0.003748 0.014203 0.018196 -0.048364 -0.000644 0.011738 + 28 -0.015839 -0.026712 -0.018333 -0.003109 0.020139 0.024155 + 29 -0.047432 -0.001244 0.028466 0.010905 -0.048342 0.006874 + 30 -0.013410 -0.002339 0.011161 -0.035176 0.000329 0.042650 + 31 0.005338 0.040669 0.007673 -0.018862 -0.012925 -0.015388 + 32 0.062364 -0.025056 0.013043 -0.010537 0.032630 0.007180 + 33 -0.030542 -0.022682 -0.006340 0.002597 0.001084 0.035035 + 34 0.007177 -0.035271 0.004248 0.035708 -0.007864 -0.017121 + 35 -0.050938 0.035705 -0.048827 0.005056 0.019431 -0.009882 + 36 -0.031044 -0.030309 -0.013978 0.032811 -0.001665 -0.006434 + 37 -0.008256 0.017588 -0.009896 -0.028419 0.020505 0.027461 + 38 0.021848 -0.025189 0.049256 0.001374 -0.049417 0.003112 + 39 -0.023870 -0.026785 -0.018471 0.046495 -0.000133 -0.044480 + 40 0.013336 0.014089 0.009872 -0.003741 -0.012975 -0.008916 + 41 0.020240 0.003845 -0.012799 -0.007324 0.031502 0.005928 + 42 -0.018019 -0.017528 -0.013817 0.034197 -0.000045 -0.041220 + 43 -0.005283 -0.033385 0.002674 0.023964 -0.009004 -0.013012 + 44 -0.052236 0.024437 -0.033080 0.002104 0.020263 -0.002590 + 45 0.010434 0.009439 0.005725 -0.013305 0.000064 0.011363 + 46 0.002511 0.028856 -0.004357 -0.026264 0.014295 0.023445 + 47 0.044287 -0.023484 0.038143 -0.001626 -0.034263 0.002314 + 48 -0.003868 0.056860 0.035519 0.030591 0.015120 0.013155 + 49 0.033193 0.113733 0.016826 0.060984 -0.018179 0.063308 + 50 -0.059475 -0.055227 0.057146 -0.016438 0.074693 -0.052731 + 51 -0.028131 0.045403 0.064011 0.036452 0.048643 0.004616 + 52 -0.082662 -0.094006 0.042632 -0.054327 0.050916 -0.091374 + 53 0.023616 0.025241 -0.018485 0.011892 -0.025183 0.027411 + 54 0.032226 0.013829 -0.039168 0.000721 -0.042087 0.023622 + 55 0.009225 -0.094996 -0.084936 -0.079501 -0.072626 -0.043754 + 56 -0.054507 -0.032029 0.063714 -0.003851 0.074634 -0.040913 + 57 -0.013514 -0.116981 -0.075385 -0.146783 -0.036913 -0.211314 + 58 -0.043636 -0.185546 -0.073838 -0.163425 -0.028753 -0.196799 + 59 0.041588 0.072590 -0.007684 0.025239 -0.012612 0.005913 + 60 0.035872 0.019943 -0.132101 -0.011569 -0.217966 0.156561 + 61 0.112085 0.096081 -0.155657 0.020575 -0.222441 0.161884 + 62 -0.035124 -0.019591 0.026238 -0.006207 0.018341 -0.008864 + 63 0.149552 0.005840 -0.258979 -0.069165 -0.249777 0.015885 + 64 0.103839 0.013824 -0.222549 -0.013803 -0.250344 0.130212 + 65 0.016787 -0.010103 -0.005108 -0.016259 0.018670 -0.045893 + 66 -0.030867 -0.225943 -0.154685 -0.207380 -0.157599 -0.086873 + 67 -0.033523 -0.166545 -0.105569 -0.204178 -0.108189 -0.167792 + 68 -0.001937 -0.017220 -0.020960 0.026882 -0.032568 0.085933 + 69 0.150690 0.060297 -0.160156 -0.040373 -0.106341 -0.143623 + 70 0.100900 -0.032323 -0.110223 -0.108673 -0.018711 -0.216035 + 71 0.014799 0.043930 -0.021553 0.022846 -0.045263 0.021951 + 72 -0.007353 -0.207486 -0.138399 -0.116880 -0.096347 0.110084 + 73 0.036104 -0.159889 -0.150574 -0.037438 -0.095151 0.179139 + 74 -0.045434 -0.041161 0.035624 -0.067673 0.023442 -0.074736 + 75 0.086338 -0.137734 -0.042198 -0.175023 0.163136 -0.179449 + 76 -0.085934 -0.011098 0.097999 0.051563 0.017653 0.079561 + 77 -0.018388 -0.041837 0.023151 -0.022556 0.036944 -0.004850 + 78 -0.194836 0.192949 0.187078 -0.094833 -0.140093 -0.210935 + 79 0.063604 -0.068190 -0.116151 -0.023633 -0.021027 0.040107 + 80 0.017777 0.005089 -0.061667 -0.039502 -0.063467 -0.017974 + 81 -0.105746 -0.168131 0.199356 -0.242190 0.191671 -0.137969 + 82 0.134916 0.000297 -0.119345 0.013258 0.012768 -0.009442 + 83 0.022697 0.002493 -0.007232 -0.011871 0.016055 -0.021508 + 84 -0.199943 0.054377 -0.018953 -0.262414 -0.213538 -0.142986 + 85 -0.040519 0.057113 0.090353 0.073068 0.006066 0.024616 + 86 -0.070775 0.041976 0.064949 0.017732 -0.028577 0.009185 + 87 -0.140070 -0.057548 -0.106105 -0.229397 -0.029974 -0.018220 + 88 0.095915 -0.076380 -0.014062 0.029141 0.081993 0.019577 + 89 0.060310 -0.064108 -0.020286 -0.016999 0.060273 0.001785 + 90 -0.241656 -0.195772 0.186478 -0.165318 0.000254 0.142606 + 91 -0.066189 0.102536 -0.013125 0.059019 -0.103042 -0.009108 + 92 -0.026319 0.000302 0.001933 0.006742 -0.023386 0.015687 + 93 -0.051584 -0.203388 -0.194317 -0.103792 0.152013 0.212036 + 94 -0.054993 0.106802 -0.013366 -0.013946 -0.068781 -0.050039 + 95 -0.041549 0.060980 -0.036783 -0.008774 -0.036380 -0.013818 + 96 -0.288535 -0.129827 0.123884 0.031277 -0.166396 0.222828 + 97 0.080715 -0.076113 0.049529 -0.025025 0.080028 -0.006163 + 98 0.000667 -0.012708 0.018143 -0.013011 0.009365 0.001973 + 99 -0.240012 -0.032805 -0.111463 0.171297 -0.171896 0.140752 + 100 0.052936 0.057989 -0.095147 -0.027130 0.058185 -0.036835 + 101 0.013502 0.014323 -0.021107 0.004345 0.007216 -0.011851 + 102 0.055430 -0.275559 -0.084859 0.136420 0.177366 0.179294 + 103 0.011519 -0.002792 0.083007 0.025249 -0.047283 -0.016953 + 104 0.002415 -0.029467 0.059957 0.019539 -0.021452 0.008658 + 105 -0.128720 0.067574 -0.231258 0.225337 -0.046436 -0.108663 + 106 -0.082233 -0.010486 0.081231 0.005938 -0.089784 0.017420 + 107 -0.022115 -0.006759 0.012496 -0.003155 -0.016712 0.011119 + 108 0.125801 -0.236810 0.023289 0.267499 0.051895 0.016337 + 109 0.023788 -0.011163 -0.057720 -0.045276 0.077939 0.019908 + 110 0.038209 -0.012456 -0.040696 -0.018492 0.059728 0.005560 + 111 0.111398 -0.043864 0.117543 0.220342 -0.166728 -0.221433 + 112 -0.075766 0.085447 -0.014007 -0.031491 -0.040216 -0.005862 + 113 -0.065758 0.053669 -0.010983 -0.005785 -0.035745 -0.009102 + 114 0.085668 0.091065 -0.221641 0.136552 0.163809 -0.199494 + 115 0.123660 -0.065320 0.045932 -0.025035 0.047722 0.029417 + 116 0.025002 -0.003005 0.012782 -0.014887 0.009477 0.007885 + 117 0.224471 0.114907 -0.079481 -0.037157 0.207586 -0.126650 + 118 -0.123133 0.069666 -0.089147 0.007956 0.018934 -0.007892 + 119 -0.027415 0.000873 -0.018406 0.011836 0.001687 -0.002126 + 120 0.101742 0.124050 0.123493 0.037957 -0.208576 -0.216807 + 121 0.061634 -0.099297 0.054389 0.036339 -0.017914 0.008594 + 122 0.056388 -0.064638 0.049043 0.014832 -0.017691 0.007362 + 123 0.332775 0.055333 0.168844 -0.167903 0.007056 0.056946 + 124 0.022603 -0.054359 0.086850 0.017042 -0.099073 -0.005232 + 125 -0.005714 -0.010327 0.012904 0.001606 -0.018022 0.005547 + 126 0.033146 0.290465 0.000590 -0.199431 -0.000953 0.023384 + 127 -0.040229 0.032018 -0.070821 -0.022548 0.082805 0.026212 + 128 -0.030024 0.028381 -0.056313 -0.011592 0.060427 0.009109 + 129 0.002228 0.293544 -0.059781 -0.284680 0.141325 0.223691 + 130 -0.006473 -0.004750 0.031520 0.021817 -0.062089 -0.030827 + 131 -0.011615 -0.004274 0.021861 0.013223 -0.043058 -0.015019 + 132 0.300600 0.020952 0.261359 -0.211045 -0.135118 0.198917 + 133 0.020849 0.008556 -0.044646 -0.003809 0.073230 0.004086 + 134 -0.000608 0.002413 -0.013491 0.006578 0.015867 -0.009235 + 135 -0.040827 0.173292 -0.107725 -0.185069 0.219097 0.223126 + 136 0.056471 -0.084110 0.048182 0.040334 -0.047925 -0.027051 + 137 0.051607 -0.051877 0.037201 0.017893 -0.030462 -0.010454 + 138 0.164179 -0.033977 0.219115 -0.104290 -0.216719 0.123774 + 139 -0.118964 0.055586 -0.080792 0.007118 0.055489 -0.008959 + 140 -0.031155 0.002836 -0.023666 0.012531 0.016016 -0.011372 + 141 0.021450 -0.092209 0.036507 0.056335 -0.054652 -0.034865 + 142 -0.070122 0.058435 -0.065722 -0.010648 0.063943 0.002045 + 143 -0.078844 0.034354 -0.066344 0.016802 0.052613 -0.025823 + 144 0.047517 0.046509 0.027448 -0.068498 0.001253 0.066359 + 145 -0.014205 -0.066098 0.000538 0.070153 -0.026304 -0.069012 + 146 -0.091573 0.040489 -0.076906 0.013384 0.063066 -0.017840 + 147 -0.108686 0.013550 -0.072709 0.028748 0.051362 -0.012709 + 148 0.081470 -0.086314 0.072545 0.042948 -0.080088 -0.046237 + 149 0.022046 0.005030 0.016851 -0.016405 -0.010005 0.016323 + 78 79 80 81 82 83 + 0 -0.003840 0.004700 0.020951 0.007880 0.003231 -0.008210 + 1 -0.003361 -0.004359 -0.020835 -0.004067 -0.003232 0.005352 + 2 -0.022460 -0.006834 -0.027728 0.002201 -0.004688 -0.003016 + 3 0.022894 -0.000607 -0.002327 -0.011453 0.011071 0.019934 + 4 0.012779 -0.003060 -0.017870 -0.014510 -0.015982 0.008911 + 5 0.005965 -0.003738 -0.017034 -0.010615 -0.022864 -0.002733 + 6 0.021042 -0.003137 -0.031902 -0.008591 0.005053 0.023815 + 7 0.023754 0.006511 0.028911 -0.003890 -0.006283 -0.004162 + 8 0.025970 0.009330 0.041247 -0.006109 -0.010325 -0.004667 + 9 -0.005246 -0.003212 0.002298 -0.003587 -0.014561 -0.016847 + 10 0.013274 0.001383 0.005645 0.003324 0.023320 0.008376 + 11 -0.026525 0.002593 0.019259 0.021020 0.027255 -0.009239 + 12 0.012477 0.002660 -0.000205 -0.003877 -0.001085 0.009025 + 13 -0.002093 -0.004648 -0.011913 -0.011554 0.003341 0.014265 + 14 -0.009175 -0.000006 -0.025214 0.023206 0.023102 0.003766 + 15 0.012240 0.006280 0.031085 0.000365 -0.009485 -0.015014 + 16 -0.028409 -0.006639 0.007312 0.004835 0.000989 -0.025773 + 17 0.040990 0.011524 -0.000528 -0.008807 -0.017857 0.027968 + 18 0.004639 0.002967 0.011638 0.002006 -0.022147 -0.020020 + 19 0.017597 0.000748 -0.005494 0.006013 0.006565 -0.003439 + 20 -0.014637 0.007753 0.023493 -0.012377 -0.020424 0.014493 + 21 -0.017843 -0.003766 -0.008026 0.001680 -0.001992 -0.002760 + 22 0.010999 -0.001755 -0.003479 -0.007060 0.007620 0.018930 + 23 -0.033343 -0.000417 -0.013581 0.015919 0.008356 -0.018709 + 24 -0.015365 -0.009853 -0.021706 -0.001973 0.022328 0.013596 + 25 -0.021157 -0.003762 0.012231 -0.000411 -0.011682 -0.004269 + 26 0.041689 0.007406 -0.024001 0.000938 0.011960 -0.007316 + 27 0.003788 0.000399 -0.011657 -0.000158 0.018112 0.017779 + 28 0.005102 0.002564 0.005442 0.014773 -0.009991 -0.012134 + 29 0.012169 0.007585 0.015167 -0.032640 -0.002012 0.014003 + 30 0.012974 0.004002 0.014634 0.000587 -0.009175 -0.003823 + 31 0.015073 -0.002605 -0.014991 0.003740 0.010914 0.014032 + 32 -0.049573 -0.005242 0.009737 -0.010163 0.004512 -0.012161 + 33 0.012095 0.008281 0.023629 0.001489 -0.026533 -0.021064 + 34 -0.014047 0.002133 0.001660 -0.006324 -0.003168 0.016464 + 35 0.017661 -0.007581 -0.016042 0.014180 0.013116 -0.039998 + 36 0.000103 0.000943 0.004983 0.000468 -0.009544 -0.008253 + 37 -0.004790 0.001879 0.012132 0.006645 -0.013574 -0.007207 + 38 0.033592 0.003492 0.001344 -0.014187 0.004505 0.001693 + 39 -0.015127 -0.006444 -0.020353 -0.001843 0.020319 0.014699 + 40 0.015585 0.001990 -0.014354 0.008071 0.010046 -0.013360 + 41 -0.044123 -0.007473 0.021219 -0.022196 -0.007326 0.044197 + 42 -0.013590 -0.007634 -0.023395 -0.000304 0.025365 0.018651 + 43 -0.001138 0.004045 -0.005048 -0.007760 0.007203 0.000354 + 44 -0.006022 -0.014582 0.000058 0.020084 -0.008237 0.004514 + 45 0.003623 0.001784 0.005302 0.000145 -0.005211 -0.003685 + 46 -0.006306 0.005085 0.015444 -0.008280 -0.011050 -0.000751 + 47 0.034779 -0.002978 -0.008103 0.021600 -0.003961 -0.020493 + 48 -0.001712 -0.007150 -0.026856 -0.009241 -0.015070 -0.001277 + 49 -0.027811 -0.019621 -0.082359 -0.012255 -0.022942 0.002794 + 50 0.052071 0.011665 0.048411 -0.012571 0.001798 0.012154 + 51 0.023776 0.000507 0.004333 -0.006930 0.016522 0.016093 + 52 0.030727 0.023596 0.109078 0.021174 0.024064 -0.022170 + 53 -0.018087 -0.007821 -0.032673 -0.001543 -0.006804 0.000249 + 54 -0.024579 -0.003465 -0.013652 0.009516 0.008467 -0.003253 + 55 -0.041784 0.007389 0.042666 0.028612 -0.005665 -0.044162 + 56 0.047067 0.006703 0.023517 -0.018342 -0.015964 0.009666 + 57 0.025028 0.081881 0.391112 0.116833 0.172104 -0.062636 + 58 0.016845 0.063854 0.300863 0.086015 0.098253 -0.065606 + 59 0.002472 0.008455 0.044069 0.016067 0.045169 0.006082 + 60 -0.198480 -0.074304 -0.318846 -0.015897 -0.164237 -0.066540 + 61 -0.174469 -0.056555 -0.239240 0.004986 -0.086873 -0.044278 + 62 0.000879 -0.005447 -0.024469 -0.011711 -0.031197 -0.006462 + 63 -0.089686 0.051096 0.262194 0.151449 0.298063 0.003926 + 64 -0.124994 0.021860 0.102516 0.141788 0.281538 0.035056 + 65 0.026167 0.011804 0.054350 -0.003251 -0.008059 -0.008683 + 66 -0.134398 -0.049974 -0.205198 -0.061590 -0.305801 -0.124165 + 67 -0.090247 -0.024996 -0.080307 -0.051175 -0.277693 -0.136812 + 68 -0.031685 -0.017341 -0.082303 0.001936 0.016519 0.019964 + 69 -0.002382 0.025469 0.122587 -0.028890 -0.197126 -0.110366 + 70 0.056910 0.014254 0.088799 -0.097294 -0.272717 -0.096175 + 71 -0.029234 0.005090 0.025816 0.027828 0.032090 -0.011232 + 72 -0.048372 -0.019136 -0.135170 0.034282 0.173564 0.133252 + 73 -0.028825 -0.011069 -0.106869 0.043829 0.215863 0.150079 + 74 -0.012778 -0.002688 -0.019967 0.000916 -0.043251 -0.023639 + 75 0.204656 -0.026190 -0.079898 -0.191981 -0.039958 0.173758 + 76 -0.071208 0.005118 -0.019203 0.097607 0.078343 -0.034505 + 77 0.013354 -0.001859 -0.030009 0.000200 0.015952 0.024121 + 78 -0.293762 -0.001093 0.054972 0.181382 0.002205 -0.220855 + 79 0.069521 -0.005367 -0.010013 -0.068397 0.000404 0.070110 + 80 -0.019662 -0.001771 0.015371 -0.003166 0.014510 0.003822 + 81 -0.099321 0.042534 -0.208481 0.276437 0.127469 0.023952 + 82 0.099110 0.016932 0.019549 -0.054618 -0.054962 0.053175 + 83 0.016330 0.008683 -0.004427 0.005139 -0.005987 0.016404 + 84 -0.062168 -0.112915 -0.036890 -0.258102 0.035387 0.082506 + 85 -0.064676 -0.001732 0.021069 0.053983 0.010788 -0.076488 + 86 -0.056542 -0.015523 0.005168 0.004637 0.013252 -0.037174 + 87 0.140078 0.156490 -0.060830 0.127722 -0.025031 0.337848 + 88 0.015917 -0.029433 -0.019884 0.001796 0.027463 -0.071619 + 89 0.027037 0.000039 -0.025916 0.017960 0.015523 -0.004974 + 90 -0.142267 -0.178632 -0.079148 -0.134983 0.211478 -0.154775 + 91 -0.016305 0.035588 0.055391 -0.007354 -0.066641 0.047225 + 92 -0.009522 0.000803 0.009538 -0.010230 -0.005226 0.005310 + 93 0.278381 -0.161959 -0.053625 -0.153274 0.196385 -0.149480 + 94 0.017735 0.016136 0.017141 -0.009190 -0.024505 0.059976 + 95 0.041819 -0.000996 0.009039 -0.022045 -0.003446 0.024494 + 96 -0.127388 0.208801 0.133676 0.145405 -0.187099 0.203921 + 97 -0.042245 -0.028042 -0.038634 0.009674 0.036302 -0.065093 + 98 -0.016538 0.002521 -0.007884 0.007855 0.004243 -0.004430 + 99 0.202632 -0.184269 0.203938 -0.263018 -0.008157 -0.086155 + 100 0.060872 0.038934 -0.068441 0.037006 0.021139 -0.002017 + 101 0.016757 0.003531 -0.012332 -0.001861 0.006545 -0.005042 + 102 -0.069154 0.264438 0.001037 0.278149 -0.195207 -0.047170 + 103 -0.066123 -0.041006 0.037867 -0.029350 -0.003801 0.011035 + 104 -0.050321 -0.006091 0.024662 -0.001360 -0.013957 0.005434 + 105 0.204003 0.304761 -0.121491 0.095173 -0.097446 0.024936 + 106 -0.003417 -0.023099 0.041898 -0.071086 0.006664 0.021553 + 107 0.004858 0.001264 0.008880 -0.016938 0.000916 0.003998 + 108 -0.215794 -0.285247 0.221631 -0.083749 -0.067772 -0.175176 + 109 0.010631 0.018307 -0.032378 0.063871 -0.001519 -0.013710 + 110 -0.006812 -0.003129 -0.015557 0.035208 0.001167 -0.019021 + 111 -0.106017 0.286121 -0.090867 -0.143577 0.022156 0.156019 + 112 0.084284 -0.018516 -0.020020 0.027945 0.003626 0.017879 + 113 0.056312 -0.000576 -0.013230 0.010318 0.000914 0.010305 + 114 -0.027818 -0.333325 -0.046343 0.135756 0.067979 -0.116600 + 115 -0.094606 0.026020 0.023850 -0.032512 -0.002357 -0.011005 + 116 -0.019786 0.003321 0.004027 -0.009443 0.004308 -0.004409 + 117 -0.280601 0.206688 -0.139670 -0.089494 0.153548 -0.084600 + 118 0.060143 -0.034724 -0.019369 0.036156 0.012678 -0.061496 + 119 0.013294 -0.008656 -0.001586 0.006056 0.001143 -0.018632 + 120 0.158564 -0.276341 -0.075938 0.076447 0.079410 0.257461 + 121 -0.048142 0.031089 0.027540 -0.028930 -0.026393 0.048457 + 122 -0.028486 0.013721 0.018643 -0.020482 -0.013944 0.035443 + 123 -0.103135 -0.230624 0.127109 0.061138 -0.110494 0.408038 + 124 0.071923 0.026325 -0.014007 -0.031773 0.023743 -0.029259 + 125 0.017894 0.007757 0.000836 -0.008962 0.002369 -0.013173 + 126 0.115907 0.223316 -0.164704 -0.065711 0.188468 -0.339729 + 127 -0.052695 -0.015855 0.022032 0.028653 -0.032019 0.011660 + 128 -0.038680 -0.010375 0.008721 0.015927 -0.012852 0.005802 + 129 0.039691 -0.184285 0.121271 0.285391 -0.228665 0.040958 + 130 0.068717 0.022604 -0.048664 0.018792 0.032823 -0.071279 + 131 0.049156 0.012127 -0.027370 0.014785 0.015587 -0.046665 + 132 0.093929 0.243502 0.063537 -0.275600 0.053070 -0.160285 + 133 -0.089479 -0.031179 0.039839 -0.018721 -0.023991 0.089894 + 134 -0.022173 -0.013396 0.004493 -0.000932 -0.001812 0.028079 + 135 -0.221189 0.139027 0.206264 -0.298238 -0.063109 0.071449 + 136 0.018175 0.014205 -0.018783 -0.015916 0.022747 -0.009022 + 137 0.010860 0.009219 -0.007012 -0.012174 0.010850 -0.003476 + 138 0.336105 -0.078991 -0.014684 0.306162 -0.143448 -0.221744 + 139 -0.034324 -0.019887 0.003531 0.014246 -0.006956 0.021794 + 140 -0.017077 -0.005956 -0.001318 -0.001562 0.003239 0.014076 + 141 0.043764 -0.018147 -0.026484 0.045037 0.000892 -0.019043 + 142 -0.061850 0.005729 0.015919 -0.039039 0.006711 0.036986 + 143 -0.057607 -0.003273 -0.002550 -0.027000 0.019813 0.041596 + 144 0.021209 0.010704 0.034311 0.001571 -0.036177 -0.025861 + 145 -0.000345 -0.007999 -0.042709 0.004406 0.040734 0.013481 + 146 -0.061408 -0.011030 0.005991 -0.016786 0.006505 0.044771 + 147 -0.054949 0.012139 0.010980 -0.043033 0.009168 0.023220 + 148 0.060463 -0.013036 -0.046621 0.043148 0.024299 -0.022232 + 149 0.017165 -0.000715 0.005495 0.011050 -0.011679 -0.013047 + 84 85 86 87 88 89 + 0 0.003238 -0.005398 -0.000807 0.007829 0.013813 -0.019015 + 1 0.000035 0.003417 -0.000989 -0.004119 -0.010167 0.022634 + 2 0.006496 -0.003030 -0.003087 0.000247 0.012743 -0.028814 + 3 -0.014898 0.013261 0.006384 -0.017461 -0.048791 0.089420 + 4 -0.004915 0.009113 0.001204 -0.006298 -0.038255 0.075850 + 5 0.002181 0.000882 -0.001330 0.002322 -0.001072 -0.000495 + 6 -0.002505 0.013051 -0.004642 -0.009432 0.006067 -0.015461 + 7 -0.003166 -0.000990 0.001732 0.010820 0.017526 -0.026663 + 8 -0.006505 0.000903 0.004071 0.014683 0.000142 0.019933 + 9 0.001718 -0.010169 0.003882 -0.000498 0.024392 -0.083016 + 10 -0.005635 -0.000797 0.003101 0.007807 0.043930 -0.066529 + 11 0.003708 -0.009922 0.000927 0.003791 -0.001215 0.010673 + 12 -0.003658 0.004303 -0.000190 0.048354 0.058367 0.044846 + 13 -0.013098 0.011875 0.007108 -0.026748 -0.026458 0.013634 + 14 0.022011 -0.005642 -0.017760 -0.008231 0.005962 -0.008834 + 15 -0.001536 -0.010358 0.004784 0.048943 0.011337 0.008632 + 16 -0.000933 -0.017308 0.010357 -0.012696 -0.014869 -0.004426 + 17 0.005893 0.024476 -0.017433 -0.008639 -0.000660 -0.017953 + 18 0.012764 -0.010485 -0.006769 -0.018470 -0.062035 -0.023362 + 19 0.013392 -0.011501 -0.011971 0.021559 0.009462 0.010077 + 20 -0.028098 0.028640 0.022790 0.006651 -0.000781 0.000263 + 21 0.001699 0.004074 0.000473 -0.062136 -0.010752 -0.017992 + 22 0.003924 0.011127 -0.019372 0.009645 0.017621 0.005657 + 23 -0.016916 -0.014303 0.044480 0.004356 0.006793 0.006062 + 24 -0.005329 0.006665 -0.000857 -0.004760 0.064321 0.028960 + 25 -0.001539 0.016048 -0.002654 -0.019372 -0.009218 -0.006129 + 26 0.010756 -0.044253 0.003863 -0.011565 -0.002435 -0.000685 + 27 -0.006316 0.001718 0.002315 0.062072 0.011814 0.014155 + 28 0.004360 0.005051 0.018458 0.001296 -0.015754 -0.007561 + 29 -0.005225 -0.019502 -0.041903 -0.001255 -0.007810 -0.004213 + 30 0.001673 0.000050 0.000312 0.028587 -0.066240 -0.031483 + 31 0.007354 -0.007522 0.011893 0.015781 0.006974 0.005026 + 32 -0.024974 0.027506 -0.027194 0.008917 0.003112 0.001897 + 33 0.006399 -0.005164 -0.001449 -0.049924 -0.010462 -0.011360 + 34 -0.004393 -0.015287 -0.007947 -0.010788 0.016185 0.007788 + 35 0.008291 0.036857 0.016928 -0.001676 0.007724 0.003782 + 36 0.004421 -0.003382 0.000228 -0.047354 0.066678 0.033046 + 37 -0.014039 -0.002602 -0.011278 -0.009812 -0.006526 -0.004214 + 38 0.041586 -0.000238 0.027427 -0.003629 -0.003735 -0.002176 + 39 -0.004669 0.003612 0.000599 0.028777 0.008839 0.008002 + 40 -0.009191 0.011730 -0.001806 0.015971 -0.014784 -0.007184 + 41 0.019034 -0.023771 0.005646 0.004837 -0.006645 -0.003293 + 42 -0.008713 0.006018 -0.000020 0.063468 -0.073510 -0.037423 + 43 0.007818 0.002778 0.004460 0.002189 0.004411 0.002607 + 44 -0.022840 -0.005129 -0.011465 -0.000662 0.003341 0.001854 + 45 0.001604 -0.001081 -0.000018 -0.008693 0.001900 0.000179 + 46 0.010178 -0.005463 0.002193 -0.023723 0.025035 0.012816 + 47 -0.015777 0.006539 -0.005837 -0.009032 0.010255 0.005234 + 48 0.001171 -0.000470 0.000038 -0.001881 0.012531 -0.047493 + 49 0.007759 0.000548 -0.004334 -0.007251 0.019066 -0.064701 + 50 -0.017344 0.012543 0.007716 -0.006204 -0.065901 0.143108 + 51 -0.012741 0.009038 0.005840 -0.017798 -0.029124 0.034409 + 52 -0.001228 -0.016000 0.004113 0.019551 0.067430 -0.146545 + 53 0.004630 -0.000482 -0.002520 -0.002321 0.004520 -0.013934 + 54 0.006178 -0.004736 -0.002731 0.000015 0.016634 -0.033431 + 55 0.022170 -0.029788 -0.005627 0.031838 0.092120 -0.188135 + 56 -0.011846 0.011788 0.004101 0.000372 -0.044447 0.106631 + 57 -0.009923 -0.055152 0.018439 0.051909 0.153304 -0.265859 + 58 0.002953 -0.049296 0.009429 0.057828 0.135906 -0.228790 + 59 -0.009616 -0.000853 0.006135 -0.006669 0.001803 -0.005179 + 60 0.087147 -0.039821 -0.041826 0.034871 0.155463 -0.329007 + 61 0.064818 -0.032106 -0.030733 0.019470 0.126893 -0.266936 + 62 0.005293 -0.000784 -0.002718 0.005400 0.003174 -0.007491 + 63 -0.023341 -0.029773 0.023136 -0.050519 -0.044233 0.070136 + 64 -0.001387 -0.014430 0.001058 -0.086826 -0.068752 0.075172 + 65 -0.006766 -0.001682 0.005163 0.019166 0.004690 0.017022 + 66 0.082910 -0.042813 -0.031759 0.081428 -0.020942 0.068305 + 67 0.065649 -0.049577 -0.018499 0.098068 -0.010824 0.065503 + 68 0.005296 0.005735 -0.005364 -0.021147 0.008421 -0.032953 + 69 0.026987 -0.031210 -0.004262 0.160574 -0.070487 0.361954 + 70 -0.003972 -0.008625 0.015830 0.150664 -0.046452 0.271533 + 71 0.007955 -0.011897 -0.002299 0.006238 -0.006954 0.028759 + 72 -0.016407 0.067609 -0.015874 -0.222116 -0.233649 0.171849 + 73 -0.028625 0.070490 -0.010209 -0.188537 -0.180368 0.166872 + 74 0.025901 -0.009318 -0.016335 -0.021182 -0.042898 0.007780 + 75 -0.154069 0.142446 0.072206 -0.279507 -0.155736 -0.306751 + 76 0.074458 -0.048885 -0.046301 0.026117 0.018502 0.038872 + 77 0.002912 0.012722 -0.008728 -0.041682 -0.018956 -0.037659 + 78 0.160304 -0.144759 -0.061390 -0.103655 -0.303122 0.129039 + 79 -0.069919 0.051851 0.035712 0.001627 0.036818 0.014104 + 80 -0.016561 0.005834 0.012969 -0.032778 -0.060055 0.045736 + 81 0.326465 -0.030335 -0.281327 -0.181466 -0.056737 -0.002300 + 82 -0.027989 0.050997 -0.000932 0.025627 0.028926 -0.020370 + 83 0.012614 0.014299 -0.017085 -0.016004 -0.005833 -0.016569 + 84 -0.335294 0.088122 0.270987 -0.251929 -0.042295 -0.072993 + 85 0.044717 -0.062377 -0.011202 0.047080 0.001178 0.026823 + 86 -0.013954 -0.027468 0.027920 0.005765 0.007671 0.014200 + 87 0.169118 0.286205 -0.263125 0.082770 0.244931 0.059795 + 88 0.023670 -0.085173 -0.002357 -0.001068 -0.037792 -0.001598 + 89 0.035515 -0.020320 -0.030583 -0.000823 0.003606 0.001456 + 90 -0.236130 -0.204361 0.274440 0.097037 0.208915 0.124977 + 91 -0.023559 0.082912 0.006906 -0.013763 -0.032915 -0.019421 + 92 -0.024063 0.010573 0.023592 0.010906 0.008781 0.005348 + 93 0.045192 -0.312534 -0.113917 0.235830 0.033709 0.076757 + 94 0.020309 0.065779 -0.062292 -0.030551 0.000915 -0.015431 + 95 0.015711 0.011634 -0.047976 -0.002270 -0.008004 -0.008446 + 96 -0.062156 0.316535 0.103023 0.265273 0.053900 0.048474 + 97 -0.020297 -0.070262 0.064368 -0.021521 -0.010515 -0.001661 + 98 -0.011568 -0.004597 0.025521 0.003488 0.009469 0.004900 + 99 0.084441 -0.042219 -0.361570 -0.003792 -0.240012 -0.109520 + 100 0.011223 -0.076102 0.054487 -0.006354 0.019236 0.012484 + 101 0.003184 -0.025102 0.001236 -0.011593 -0.000291 -0.000414 + 102 -0.037481 -0.010952 0.368061 0.023854 -0.229714 -0.096593 + 103 -0.009913 0.070906 -0.044410 -0.007708 0.024209 0.008979 + 104 -0.013500 0.041694 -0.000847 0.007867 0.001079 0.002021 + 105 0.015781 -0.332687 0.145461 -0.267714 -0.050827 -0.049364 + 106 -0.010065 0.005053 -0.092374 0.014528 0.007046 0.003764 + 107 -0.004129 -0.007023 -0.022748 0.008090 -0.008378 -0.003288 + 108 0.040335 0.298919 -0.151524 -0.224695 -0.041536 -0.052744 + 109 0.007477 0.004003 0.084928 0.026203 0.003003 0.005164 + 110 0.004150 0.015403 0.043839 0.002851 0.011330 0.006071 + 111 -0.183342 -0.274905 -0.211222 -0.131084 0.231959 0.108786 + 112 0.051465 -0.020267 0.061475 0.015500 -0.018279 -0.007784 + 113 0.028130 -0.022112 0.028252 -0.004659 -0.004697 -0.002967 + 114 0.167563 0.281362 0.205559 -0.088832 0.244859 0.114818 + 115 -0.064296 0.017756 -0.072173 0.009461 -0.012553 -0.006957 + 116 -0.014872 0.010074 -0.018623 0.012928 -0.006488 -0.002211 + 117 -0.307616 0.090301 -0.246117 0.199423 0.043380 0.041788 + 118 0.043125 0.058311 0.055354 -0.007730 -0.005942 -0.004169 + 119 0.013893 0.016428 0.013563 -0.012736 0.008063 0.002949 + 120 0.245810 -0.042906 0.252860 0.192058 0.039830 0.041227 + 121 -0.032021 -0.059157 -0.046511 -0.022837 -0.001009 -0.002489 + 122 -0.012614 -0.034601 -0.024012 -0.003000 -0.011513 -0.006364 + 123 0.014154 -0.239976 0.017711 0.174254 -0.242045 -0.117844 + 124 0.072330 0.022077 0.047547 -0.007556 0.008240 0.004508 + 125 0.022387 0.007416 0.014173 -0.013340 0.008593 0.003638 + 126 -0.043186 0.267047 -0.014630 0.202395 -0.236153 -0.115216 + 127 -0.063083 -0.019560 -0.044491 -0.017834 0.013315 0.006318 + 128 -0.038450 -0.005667 -0.025677 -0.001163 0.005548 0.003452 + 129 -0.274440 -0.123920 -0.152942 -0.119012 -0.031218 -0.027694 + 130 -0.017030 0.048504 -0.000235 0.014361 0.003076 0.002663 + 131 -0.008876 0.028475 0.000995 -0.002418 0.015259 0.008274 + 132 0.319724 0.090783 0.150064 -0.106311 -0.034106 -0.028986 + 133 0.009540 -0.052579 -0.003109 0.000555 0.011481 0.006871 + 134 -0.000478 -0.013106 -0.000396 0.012844 -0.008188 -0.003546 + 135 0.305467 -0.070608 0.109728 -0.244418 0.250860 0.125677 + 136 0.018336 0.013795 0.012428 0.018871 -0.016486 -0.008199 + 137 0.015103 0.005700 0.008985 0.006878 -0.008263 -0.004335 + 138 -0.241335 0.022655 -0.112222 -0.238145 0.251972 0.126128 + 139 -0.022788 -0.010943 -0.012417 0.011068 -0.011061 -0.005751 + 140 -0.002514 -0.004063 -0.001181 0.013345 -0.011515 -0.005542 + 141 -0.040507 0.007228 -0.015697 -0.004244 0.038972 0.022937 + 142 0.028159 -0.011440 0.010393 0.022574 -0.036461 -0.019487 + 143 0.012482 -0.006043 0.006136 0.058731 -0.082070 -0.043428 + 144 0.010717 -0.008294 -0.000617 -0.080652 0.086964 0.044362 + 145 -0.013611 0.015918 0.001244 0.087023 -0.103535 -0.053845 + 146 0.002619 -0.014757 -0.000835 0.036588 -0.044966 -0.023387 + 147 0.036577 -0.005832 0.014855 -0.009688 0.044546 0.025850 + 148 -0.041049 0.022476 -0.010565 0.060989 -0.085339 -0.045153 + 149 -0.006106 -0.000615 -0.003830 -0.024781 0.030961 0.016132 + 90 91 92 93 94 95 + 0 0.003413 0.012998 -0.065850 -0.008388 0.000375 0.000606 + 1 0.005936 0.023430 -0.123516 -0.014144 0.028733 -0.003273 + 2 -0.004091 -0.008822 0.040622 0.003454 -0.018515 0.001518 + 3 0.003407 -0.005179 0.051274 0.013403 0.061746 -0.003574 + 4 0.003747 -0.005979 0.052414 0.012934 0.059468 -0.005092 + 5 -0.001942 -0.001139 -0.005139 -0.001867 -0.002633 -0.001642 + 6 -0.001536 -0.002024 -0.024504 -0.015771 -0.124920 0.007228 + 7 0.000792 0.001696 -0.027743 -0.012825 -0.099052 0.007999 + 8 0.008335 0.003878 0.006056 0.002381 -0.005286 0.003842 + 9 -0.023170 -0.011297 0.000677 0.004580 0.117599 -0.019781 + 10 0.007759 0.012698 0.007657 0.014564 0.092242 0.004719 + 11 0.002730 0.000438 -0.001658 -0.000046 0.005612 -0.002907 + 12 0.094885 0.082149 0.014769 0.038131 -0.019002 0.079068 + 13 -0.014927 -0.012331 -0.004564 -0.008478 -0.027936 -0.008726 + 14 0.006211 0.007872 0.000721 0.003909 0.001631 0.007531 + 15 -0.032487 -0.071202 -0.008165 -0.038646 -0.000884 -0.111382 + 16 -0.005554 0.008296 -0.000669 0.005114 -0.000631 0.020646 + 17 -0.008991 -0.004699 -0.000703 -0.001276 0.008754 -0.003448 + 18 -0.067593 -0.003497 -0.003237 0.008039 0.011193 0.097793 + 19 0.002340 -0.008667 0.000418 -0.004937 -0.000504 -0.018936 + 20 -0.005490 -0.003426 -0.001001 -0.001430 -0.002779 0.002749 + 21 0.056217 0.065207 0.005618 0.026730 -0.011539 -0.036393 + 22 0.003314 -0.009741 -0.000172 -0.004903 0.002901 -0.001701 + 23 0.005159 -0.001397 -0.000010 -0.001309 -0.001537 -0.003060 + 24 0.043052 -0.052345 0.001466 -0.035645 0.006036 -0.029292 + 25 0.005993 0.009989 0.000720 0.004475 -0.001728 -0.000748 + 26 0.005427 0.002858 0.000461 0.000734 -0.000619 -0.002023 + 27 -0.077061 -0.022948 -0.009801 0.011509 0.003760 0.048088 + 28 0.002346 0.009849 0.001296 0.002362 -0.000965 -0.002553 + 29 -0.000182 0.004698 0.000518 0.001577 -0.000133 -0.000389 + 30 -0.001234 0.079165 0.010986 0.018334 -0.008466 -0.009615 + 31 -0.011675 -0.003905 -0.001181 0.001224 0.000394 0.005092 + 32 -0.005880 -0.001460 -0.000530 0.000726 0.000187 0.002452 + 33 0.075985 -0.051817 -0.003826 -0.017245 0.003203 -0.058948 + 34 -0.007855 -0.002967 -0.000522 -0.001153 0.000752 0.008745 + 35 -0.004047 -0.001401 -0.000266 -0.000433 0.000327 0.004332 + 36 -0.038221 -0.027450 -0.003905 -0.019493 0.007880 0.111610 + 37 0.013303 -0.007213 -0.000765 -0.000357 0.000251 -0.003661 + 38 0.006376 -0.002894 -0.000305 0.000089 0.000001 -0.002895 + 39 -0.056180 0.064925 0.001309 0.072642 -0.015692 -0.107261 + 40 0.010186 -0.000411 0.001495 -0.011216 0.001362 0.002201 + 41 0.005368 -0.001072 0.000663 -0.005987 0.000849 0.002435 + 42 0.074559 -0.027634 0.008733 -0.099068 0.014669 0.055147 + 43 -0.007724 0.002323 -0.001636 0.015540 -0.002171 -0.007354 + 44 -0.004825 0.001875 -0.000717 0.007739 -0.001125 -0.004152 + 45 0.011689 -0.058862 -0.023617 0.115742 -0.010013 0.003983 + 46 -0.029560 0.046679 0.014016 -0.055962 0.003549 -0.013196 + 47 -0.012256 0.019904 0.006073 -0.024470 0.001628 -0.005429 + 48 -0.022716 -0.076439 0.381815 0.042271 -0.083787 0.005874 + 49 -0.023248 -0.066689 0.318180 0.032043 -0.094816 0.005578 + 50 0.018922 0.043027 -0.193320 -0.012286 0.141388 -0.011919 + 51 -0.012353 -0.047288 0.248543 0.032481 -0.003703 0.000513 + 52 -0.028115 -0.093441 0.467967 0.045529 -0.187877 0.018385 + 53 -0.003722 -0.009417 0.045040 0.004739 -0.010357 0.000637 + 54 -0.000874 0.005395 -0.032390 -0.005311 -0.011334 0.001459 + 55 -0.028303 -0.086893 0.435992 0.044526 -0.148359 0.014268 + 56 0.020778 0.057574 -0.286758 -0.029902 0.090273 -0.009086 + 57 0.001687 0.028774 -0.142538 -0.029518 -0.161256 0.026928 + 58 0.001989 0.020522 -0.100169 -0.022391 -0.135642 0.021321 + 59 0.000973 0.006458 -0.031197 -0.003324 0.007635 0.000318 + 60 -0.031531 0.003790 -0.165009 -0.045483 -0.160129 -0.002917 + 61 -0.022555 0.001430 -0.095506 -0.030616 -0.149068 0.006566 + 62 -0.002097 -0.000022 -0.014790 -0.003740 -0.006067 -0.002075 + 63 0.008142 0.010911 0.079793 0.048079 0.333944 -0.009708 + 64 -0.009492 -0.001470 0.039833 0.027471 0.249142 -0.018089 + 65 0.010873 0.005798 0.010619 0.004819 0.002590 0.005503 + 66 -0.002780 -0.012778 0.071706 0.034316 0.333163 -0.044689 + 67 0.004063 -0.004608 0.047615 0.028617 0.278152 -0.033227 + 68 -0.005377 -0.003275 0.016066 0.003849 0.022081 -0.002362 + 69 0.098898 0.042533 0.005352 -0.008216 -0.340282 0.062983 + 70 0.066455 0.010400 0.010512 -0.014393 -0.228371 0.006401 + 71 0.007610 0.004329 -0.001242 0.000283 -0.015871 0.004772 + 72 -0.108965 -0.096730 -0.021973 -0.068974 -0.294000 -0.052569 + 73 -0.060809 -0.060507 -0.011544 -0.049737 -0.270030 -0.027697 + 74 -0.032253 -0.015918 -0.011006 -0.011334 -0.050431 0.007012 + 75 -0.313130 -0.230358 -0.043761 -0.099676 0.103560 -0.196948 + 76 0.034887 0.018339 0.017562 0.013290 0.034596 0.006444 + 77 -0.034570 -0.023393 -0.005574 -0.010474 0.006541 -0.018573 + 78 -0.260868 -0.233890 -0.050233 -0.125197 -0.148461 -0.198548 + 79 0.053527 0.044779 0.012085 0.022040 -0.002124 0.041375 + 80 -0.041934 -0.045513 0.001391 -0.021563 -0.013625 -0.043702 + 81 0.101419 0.201704 0.026987 0.108844 0.012433 0.283393 + 82 -0.002116 -0.023658 -0.000459 -0.012390 0.019941 -0.054790 + 83 -0.007186 0.003149 -0.000226 0.003092 0.007815 0.012300 + 84 0.094846 0.213679 0.011429 0.108924 -0.036665 0.315218 + 85 -0.007739 -0.027218 -0.002447 -0.015199 -0.001167 -0.046656 + 86 0.022655 0.015749 0.002455 0.006201 -0.002422 0.001338 + 87 0.220703 0.008992 0.018402 -0.020402 0.005236 -0.273711 + 88 -0.031576 -0.000521 -0.001295 0.003633 -0.000860 0.037966 + 89 0.014478 0.014941 0.002406 0.006574 -0.002691 -0.000055 + 90 0.222194 0.012135 0.008383 -0.025247 -0.057906 -0.254299 + 91 -0.025967 0.013318 -0.001663 0.010070 -0.005568 0.050077 + 92 0.002426 -0.007068 -0.000534 -0.004460 -0.002184 -0.013063 + 93 -0.166936 -0.186802 -0.017150 -0.075029 0.026504 0.078954 + 94 0.017527 0.024055 0.002268 0.011230 0.002368 -0.003296 + 95 -0.013976 0.003670 -0.000468 0.004975 0.004854 0.018057 + 96 -0.190967 -0.202762 -0.018930 -0.079655 0.036392 0.094632 + 97 0.010344 0.024264 0.001180 0.012208 -0.002956 0.006530 + 98 0.007592 -0.003027 0.000114 -0.002839 -0.001208 -0.007989 + 99 -0.135153 0.163764 -0.001952 0.105140 -0.014648 0.091624 + 100 0.000745 -0.020843 -0.001493 -0.008884 0.001484 0.002433 + 101 0.009872 0.003473 0.000944 -0.000248 -0.000968 -0.006113 + 102 -0.136991 0.153529 -0.003478 0.099574 -0.019863 0.093676 + 103 0.010643 -0.018676 -0.000297 -0.010433 0.001806 -0.005771 + 104 -0.016260 -0.008621 -0.002096 -0.000243 0.000614 0.012086 + 105 0.253981 0.068541 0.027938 -0.030702 -0.013000 -0.147603 + 106 -0.009504 -0.016267 -0.002032 -0.004613 0.003180 0.003127 + 107 -0.010127 0.006709 -0.000222 0.004601 -0.000389 0.006060 + 108 0.232385 0.063749 0.026031 -0.027992 -0.010124 -0.137040 + 109 -0.018344 -0.010479 -0.002440 -0.000453 0.001495 0.009529 + 110 0.005884 -0.015792 -0.000814 -0.007455 0.001844 -0.004985 + 111 0.005663 -0.227447 -0.029810 -0.058199 0.024926 0.036162 + 112 0.003094 0.014522 0.002152 0.003333 -0.002119 -0.006639 + 113 0.016590 -0.004795 0.000427 -0.003748 -0.000227 -0.012659 + 114 -0.002355 -0.234936 -0.031236 -0.059336 0.025256 0.040622 + 115 0.012230 0.003850 0.001401 -0.000796 -0.001061 -0.012717 + 116 -0.009759 0.010354 0.000745 0.004299 -0.000937 0.004643 + 117 -0.247939 0.150326 0.009296 0.059360 -0.010214 0.151546 + 118 0.010780 0.008535 0.001667 0.002080 -0.001467 -0.017954 + 119 0.007663 -0.013408 -0.001308 -0.005368 0.001560 0.000702 + 120 -0.238206 0.146247 0.009122 0.057419 -0.010417 0.145733 + 121 0.015676 -0.003523 0.000375 -0.002506 0.000154 -0.014188 + 122 0.005903 0.013738 0.002071 0.004662 -0.001875 -0.015409 + 123 0.127491 0.084665 0.014467 0.036874 -0.020244 -0.294765 + 124 -0.012718 0.007478 -0.000630 0.012734 -0.002077 0.000117 + 125 0.002917 -0.011548 -0.001199 -0.006120 0.001986 0.016826 + 126 0.120993 0.085033 0.014164 0.038425 -0.020263 -0.291426 + 127 -0.008027 -0.003153 -0.001330 0.004117 0.000098 0.013970 + 128 -0.014491 0.011559 0.000025 0.012379 -0.002431 -0.004753 + 129 0.175751 -0.190105 -0.006047 -0.189629 0.041972 0.277129 + 130 -0.015848 0.018394 0.002920 -0.001451 -0.001136 -0.011971 + 131 -0.019681 0.011935 0.001960 -0.003719 0.000127 0.003836 + 132 0.179464 -0.192451 -0.005961 -0.192979 0.042537 0.279718 + 133 -0.021203 0.018053 0.003477 -0.008512 0.000149 -0.000211 + 134 -0.000636 0.008540 0.000879 0.005328 -0.001680 -0.017002 + 135 -0.229795 0.082300 -0.021479 0.255437 -0.038008 -0.134653 + 136 0.016865 -0.016904 -0.003120 0.004827 0.000647 0.011078 + 137 0.012697 -0.017967 -0.003716 0.007312 0.000524 0.013916 + 138 -0.231067 0.080127 -0.022838 0.263457 -0.038852 -0.135792 + 139 0.014975 -0.021463 -0.004853 0.012650 0.000147 0.014359 + 140 0.008006 -0.000764 0.001009 -0.008075 0.000986 0.000943 + 141 -0.093662 0.260312 0.093475 -0.427745 0.033771 -0.044697 + 142 0.052813 -0.075830 -0.019004 0.060527 -0.001649 0.036612 + 143 0.113872 -0.170122 -0.045175 0.156126 -0.006375 0.073045 + 144 -0.099703 0.148996 0.043891 -0.172579 0.010608 -0.043373 + 145 0.137003 -0.260482 -0.085331 0.366997 -0.026566 0.057489 + 146 0.059306 -0.111712 -0.036446 0.156274 -0.011230 0.025046 + 147 -0.100782 0.271723 0.096813 -0.440684 0.034540 -0.048445 + 148 0.119094 -0.174883 -0.045525 0.152737 -0.005636 0.078314 + 149 -0.040436 0.060084 0.016271 -0.057473 0.002661 -0.024344 + 96 97 98 99 100 101 + 0 -0.001361 0.001726 -0.000441 0.000083 -0.001850 0.000373 + 1 -0.002662 0.000737 0.000413 -0.000229 0.000881 -0.001230 + 2 0.000576 -0.000043 -0.001225 0.000155 -0.002921 0.001279 + 3 0.001560 -0.003028 -0.000275 -0.001504 -0.002240 -0.007888 + 4 0.001876 -0.004445 -0.003786 0.001144 -0.006911 0.008477 + 5 -0.000381 -0.000868 0.003013 -0.001840 0.004220 -0.010138 + 6 -0.000566 0.003588 0.002295 0.002618 0.008362 0.011272 + 7 -0.000756 0.004686 -0.002555 -0.002805 -0.013554 -0.015503 + 8 0.000902 0.001525 0.003941 0.003629 0.015288 0.016783 + 9 -0.002956 -0.008866 -0.006397 0.000578 -0.013489 0.000859 + 10 0.001059 0.003812 0.007964 0.000737 0.022887 0.006819 + 11 0.000535 -0.002521 -0.011431 -0.000591 -0.027559 -0.004623 + 12 0.012220 0.042579 0.001295 -0.000999 -0.000433 -0.003052 + 13 -0.001271 -0.005162 -0.021297 -0.000631 -0.032641 0.003976 + 14 0.001564 0.004019 -0.014418 -0.000375 -0.023439 0.002261 + 15 0.001074 -0.081725 0.001212 -0.004794 -0.000261 -0.006707 + 16 -0.001245 0.016902 0.016468 -0.012464 0.015168 -0.025688 + 17 -0.000707 -0.001216 0.008327 -0.007254 0.008083 -0.014319 + 18 -0.040373 0.112504 -0.005274 0.003173 -0.003616 0.006310 + 19 0.002997 -0.016231 0.010348 0.023222 0.013651 0.029196 + 20 -0.002483 0.005003 0.005400 0.012036 0.007937 0.015937 + 21 0.090821 -0.105498 -0.003857 0.003523 0.003296 0.004326 + 22 -0.013247 0.010284 -0.033211 -0.003428 -0.010210 -0.001656 + 23 -0.001823 -0.000899 -0.013857 -0.001305 -0.004490 -0.000366 + 24 -0.134677 0.062150 0.005861 0.002773 0.000621 -0.001971 + 25 0.011083 -0.009065 0.025565 -0.032263 -0.005933 -0.018390 + 26 0.000008 -0.002268 0.010734 -0.014358 -0.002691 -0.008303 + 27 0.146524 0.003931 0.005510 -0.000803 -0.003266 -0.003609 + 28 -0.010912 -0.004182 0.013105 0.038215 -0.003812 0.005912 + 29 -0.002166 -0.002638 0.004666 0.015325 -0.001203 0.002419 + 30 -0.127525 -0.068814 -0.000474 -0.005935 -0.001598 0.003095 + 31 0.010417 0.001432 -0.037900 -0.008430 0.025692 -0.002892 + 32 0.004458 0.000411 -0.015707 -0.002687 0.010762 -0.001145 + 33 0.083613 0.104970 -0.004875 -0.003584 0.003016 0.004431 + 34 -0.001990 -0.006881 0.018764 -0.028453 -0.018255 0.027460 + 35 -0.000985 -0.003439 0.008019 -0.010967 -0.007655 0.010584 + 36 -0.035129 -0.105097 -0.002614 0.003272 0.003892 -0.003747 + 37 0.004084 0.006664 0.012237 0.033603 -0.011556 -0.034941 + 38 0.002148 0.004136 0.005407 0.013387 -0.005113 -0.013933 + 39 -0.000179 0.070498 0.001504 0.003678 -0.000869 -0.004119 + 40 0.001400 0.000106 -0.020667 -0.006600 0.025823 0.001319 + 41 0.000589 -0.000928 -0.008373 -0.003043 0.010385 0.000934 + 42 0.014397 -0.023455 0.001939 0.001511 -0.002405 -0.002529 + 43 -0.002498 0.002716 0.007146 -0.009822 -0.011222 0.018856 + 44 -0.001223 0.001657 0.002678 -0.004053 -0.004278 0.007733 + 45 -0.016000 -0.014293 0.000757 0.001361 -0.000759 -0.002212 + 46 0.006795 0.012865 0.000011 0.003082 0.000529 -0.005589 + 47 0.002944 0.005421 0.000067 0.001251 0.000129 -0.002263 + 48 0.007653 -0.004626 0.008441 -0.000213 0.021211 -0.003788 + 49 0.006082 -0.003403 -0.000139 0.001096 -0.000618 0.004904 + 50 -0.003843 -0.002913 0.021748 -0.004506 0.056137 -0.026979 + 51 0.005075 -0.004544 0.011800 -0.002154 0.036292 -0.012655 + 52 0.009470 0.000591 -0.015280 0.003817 -0.037724 0.022731 + 53 0.000699 -0.000651 0.000544 -0.000159 0.002024 -0.000653 + 54 -0.000813 0.001689 -0.002248 0.000018 -0.004171 0.000853 + 55 0.008687 -0.000775 0.014562 -0.000391 0.038318 -0.006015 + 56 -0.005820 0.000266 -0.002174 -0.000225 -0.011830 -0.001186 + 57 -0.004397 0.020474 0.000733 0.003460 0.005285 0.014295 + 58 -0.002799 0.015450 0.009392 -0.003500 0.016739 -0.023625 + 59 -0.001215 0.001291 -0.032030 0.024428 -0.043758 0.140365 + 60 -0.006853 0.002286 -0.013688 0.015425 -0.014582 0.090262 + 61 -0.003973 0.006754 0.029225 -0.018815 0.043352 -0.110668 + 62 -0.000639 -0.001009 0.000213 0.000333 0.000346 0.002545 + 63 0.002697 -0.003971 -0.041669 -0.028614 -0.139701 -0.137748 + 64 -0.000670 -0.007994 0.032572 0.034136 0.145634 0.171834 + 65 0.001336 0.002376 -0.002204 -0.000613 -0.006127 -0.004518 + 66 0.002226 -0.028302 -0.001023 -0.006660 -0.011621 -0.023823 + 67 0.001356 -0.020398 0.013219 0.005356 0.040717 0.032115 + 68 0.000774 -0.002031 -0.053093 -0.044766 -0.202265 -0.217807 + 69 0.009860 0.028322 0.093813 0.005392 0.224563 0.039221 + 70 0.009407 -0.010457 -0.093004 -0.005753 -0.241164 -0.054236 + 71 0.000703 0.002496 0.006634 0.000219 0.016987 0.003539 + 72 -0.012525 -0.027747 -0.000766 0.001244 0.002626 0.003060 + 73 -0.005698 -0.017487 -0.028856 -0.001277 -0.065654 -0.011223 + 74 -0.006611 0.012612 0.129895 0.009311 0.325798 0.068704 + 75 -0.041409 -0.092473 0.042561 0.001783 0.073790 -0.003884 + 76 0.004361 -0.000106 0.214639 -0.002031 0.329675 -0.051911 + 77 -0.004127 -0.008230 -0.025873 0.000064 -0.040042 0.006055 + 78 -0.035128 -0.104841 -0.021044 0.000589 -0.038206 -0.000197 + 79 0.006630 0.021951 0.074282 -0.001187 0.116733 -0.017171 + 80 -0.006175 -0.024486 0.206042 -0.001507 0.317309 -0.050543 + 81 0.012790 0.193398 -0.029061 0.022421 -0.038579 0.037851 + 82 0.005338 -0.045247 -0.155023 0.130699 -0.153617 0.255308 + 83 -0.002381 0.011764 0.034032 -0.029429 0.032465 -0.058444 + 84 0.007817 0.220239 -0.002508 0.012984 0.004462 0.023983 + 85 0.001475 -0.035563 -0.068448 0.057086 -0.071306 0.110503 + 86 0.007923 -0.007698 -0.150226 0.127184 -0.151101 0.247841 + 87 0.094582 -0.301276 0.007736 -0.011473 0.006358 -0.018730 + 88 -0.011237 0.040061 -0.044639 -0.096352 -0.051517 -0.125881 + 89 0.012879 -0.012047 -0.089868 -0.208319 -0.105776 -0.271851 + 90 0.088446 -0.283154 -0.001980 -0.032532 -0.003543 -0.042902 + 91 -0.004000 0.042484 -0.095000 -0.218059 -0.108837 -0.283256 + 92 -0.000940 -0.009050 0.023302 0.052361 0.028398 0.068235 + 93 -0.210776 0.253506 0.006650 -0.003627 -0.003546 -0.004901 + 94 0.029366 -0.026664 0.144295 0.010080 0.043292 0.009433 + 95 0.009388 0.011102 0.279833 0.019270 0.082240 0.016316 + 96 -0.230101 0.283837 0.038902 -0.002637 0.007342 -0.003099 + 97 0.032242 -0.019041 0.305741 0.021136 0.088712 0.018528 + 98 -0.005691 -0.003340 -0.085296 -0.006149 -0.025163 -0.004534 + 99 0.345245 -0.167069 -0.032255 0.023292 0.003093 0.017061 + 100 -0.016092 0.021525 -0.234175 0.300156 0.041520 0.162757 + 101 -0.007077 -0.003957 0.064608 -0.082762 -0.012225 -0.045693 + 102 0.330828 -0.153530 -0.008707 -0.001034 -0.000002 0.003960 + 103 -0.030402 0.019031 -0.108206 0.142218 0.019295 0.076494 + 104 0.013458 0.009501 -0.214806 0.275790 0.038922 0.150667 + 105 -0.376586 -0.010995 -0.016466 -0.024485 0.007628 -0.001587 + 106 0.013223 0.016166 -0.118127 -0.348167 0.045290 -0.061866 + 107 0.013166 -0.008073 0.034865 0.102797 -0.012810 0.017725 + 108 -0.349405 -0.010104 -0.006555 -0.001577 0.003589 0.002985 + 109 0.025358 0.008426 -0.055615 -0.170007 0.021544 -0.031245 + 110 -0.007753 0.017664 -0.106210 -0.315774 0.040208 -0.056214 + 111 0.311002 0.175010 0.003012 0.007435 -0.001025 -0.003693 + 112 -0.023568 -0.007859 0.164843 0.035206 -0.112161 0.022533 + 113 -0.004020 0.014076 0.312814 0.069635 -0.212526 0.039861 + 114 0.321494 0.180064 0.022192 0.015221 -0.012825 -0.001608 + 115 -0.014483 0.007014 0.343769 0.077658 -0.233481 0.044770 + 116 -0.008873 -0.012721 -0.099561 -0.022269 0.067590 -0.011639 + 117 -0.202686 -0.271455 -0.002140 0.018497 0.003889 -0.018037 + 118 -0.006734 0.009960 -0.175446 0.254921 0.163589 -0.255375 + 119 0.015010 0.010498 0.051915 -0.076110 -0.048847 0.075913 + 120 -0.198112 -0.262553 0.003229 0.007877 -0.000745 -0.008571 + 121 0.006560 0.016418 -0.087431 0.123279 0.080746 -0.124026 + 122 -0.012839 0.003150 -0.159626 0.230602 0.148863 -0.230952 + 123 0.077916 0.268825 0.000002 -0.018539 -0.001457 0.020235 + 124 -0.011688 -0.008812 -0.104731 -0.306291 0.102567 0.312846 + 125 0.001040 -0.010937 0.031218 0.090110 -0.030245 -0.092592 + 126 0.076934 0.265265 0.001266 -0.008885 -0.002294 0.011322 + 127 -0.007842 -0.015777 -0.051344 -0.147308 0.050494 0.150141 + 128 -0.010595 -0.004892 -0.095915 -0.277511 0.093792 0.284152 + 129 0.011051 -0.172624 0.002687 -0.002670 -0.004807 0.003723 + 130 -0.000856 0.006514 0.091107 0.034073 -0.113668 -0.007864 + 131 -0.004011 -0.006929 0.169256 0.061559 -0.211471 -0.013672 + 132 0.011845 -0.173564 0.005723 -0.002612 -0.008329 0.004789 + 133 -0.002971 -0.003642 0.186413 0.067537 -0.233006 -0.014060 + 134 0.001957 0.013156 -0.055530 -0.019853 0.069470 0.004337 + 135 -0.042389 0.049983 -0.003653 -0.003387 0.004751 0.004423 + 136 -0.000706 -0.007358 -0.034381 0.045876 0.053458 -0.090289 + 137 -0.002092 -0.010418 -0.064071 0.083838 0.099520 -0.165142 + 138 -0.043487 0.049879 -0.005901 -0.002575 0.007671 0.002623 + 139 -0.002928 -0.011211 -0.071189 0.092705 0.110356 -0.183103 + 140 0.002087 0.001173 0.020919 -0.026721 -0.032435 0.052769 + 141 0.058202 0.070240 -0.005756 -0.011903 0.005634 0.018319 + 142 -0.007567 -0.028373 -0.001056 -0.028822 -0.003434 0.050207 + 143 -0.019720 -0.059721 -0.001623 -0.049504 -0.006197 0.086489 + 144 0.021142 0.041298 -0.003630 -0.017136 0.002101 0.028253 + 145 -0.047507 -0.069255 0.007756 0.027906 -0.005833 -0.045449 + 146 -0.020220 -0.029837 0.001889 0.012245 -0.000568 -0.021074 + 147 0.059832 0.073731 -0.004011 -0.011932 0.003362 0.019590 + 148 -0.018972 -0.062593 -0.001621 -0.055964 -0.007247 0.098332 + 149 0.007095 0.020234 0.000415 0.014640 0.001925 -0.025867 + 102 103 104 105 106 107 + 0 -0.002062 -0.003762 0.004050 0.008820 0.003677 0.002577 + 1 -0.000003 0.003885 -0.001992 -0.004882 -0.001330 -0.000996 + 2 -0.001200 -0.006285 0.003965 0.009095 0.002125 -0.000067 + 3 -0.006696 0.016695 -0.003471 -0.011772 -0.000317 0.001200 + 4 0.002202 -0.027156 0.010164 0.028790 0.003739 -0.001446 + 5 -0.004687 0.026218 -0.008025 -0.022889 -0.002193 0.001006 + 6 0.012503 -0.016435 -0.000158 0.003264 -0.001986 -0.000560 + 7 -0.023915 0.021256 0.007730 0.005015 0.009613 0.006356 + 8 0.022728 -0.022233 -0.004653 -0.001584 -0.006251 -0.003028 + 9 -0.008621 -0.007030 0.006692 0.009020 0.002889 0.001971 + 10 0.024126 -0.000426 -0.014820 -0.018118 -0.010071 -0.006240 + 11 -0.022268 -0.005173 0.013011 0.016999 0.006142 0.002719 + 12 -0.003053 0.001610 0.001384 0.003873 -0.000220 -0.003303 + 13 0.000960 -0.014888 -0.013199 -0.023403 -0.026748 -0.024881 + 14 -0.001883 -0.010542 -0.006875 -0.012576 -0.016617 -0.016397 + 15 0.004298 -0.000720 -0.006327 0.000596 -0.009214 -0.010181 + 16 -0.001455 0.012136 -0.000114 0.030597 -0.002572 -0.018706 + 17 0.000915 0.006719 -0.001953 0.014893 -0.002894 -0.010915 + 18 -0.000836 -0.000691 0.002953 -0.004349 0.007297 0.010735 + 19 -0.022471 0.004153 0.023688 -0.016268 0.018594 0.009533 + 20 -0.010157 0.001467 0.011681 -0.009177 0.009814 0.005947 + 21 0.002123 0.005092 0.001809 0.000745 0.007475 0.002707 + 22 0.031796 0.011570 -0.017241 0.005491 0.021010 0.031492 + 23 0.012985 0.004678 -0.006996 0.001931 0.008923 0.013335 + 24 -0.005157 -0.001931 -0.000826 0.001772 -0.009049 -0.007093 + 25 -0.007277 -0.028295 0.004904 -0.017377 -0.013792 0.016035 + 26 -0.002794 -0.012292 0.001884 -0.007325 -0.005974 0.007098 + 27 -0.000762 -0.004345 -0.004268 -0.000737 -0.003526 0.006338 + 28 -0.011625 0.009727 -0.022915 0.020561 -0.025637 -0.017447 + 29 -0.004665 0.004073 -0.008774 0.008245 -0.010267 -0.007279 + 30 0.003318 0.001615 0.002427 -0.002143 0.008587 -0.001249 + 31 0.000874 0.005914 0.034251 -0.003474 -0.004551 -0.028466 + 32 0.000195 0.002646 0.013957 -0.001107 -0.002259 -0.012116 + 33 -0.000394 0.003838 0.004036 0.001359 -0.000571 -0.009398 + 34 0.004845 0.009143 -0.013170 -0.000496 0.031938 -0.012653 + 35 0.002107 0.003430 -0.005378 -0.000328 0.012920 -0.004738 + 36 -0.004548 -0.003606 -0.003875 0.000532 -0.004747 0.006802 + 37 0.018104 -0.013292 0.010304 -0.011545 0.009356 0.018729 + 38 0.007624 -0.005284 0.004117 -0.004777 0.004378 0.007419 + 39 0.000490 -0.002691 -0.001592 -0.001204 0.000848 0.008067 + 40 -0.033524 -0.013864 -0.030809 0.005302 -0.012286 0.028801 + 41 -0.013472 -0.005265 -0.012166 0.002285 -0.005354 0.011571 + 42 0.003336 -0.001156 0.001419 -0.003047 0.012401 -0.018967 + 43 0.014617 0.022161 0.023206 0.008814 -0.029512 0.006254 + 44 0.005602 0.008938 0.009168 0.003688 -0.012394 0.003336 + 45 0.001068 -0.001569 -0.000252 -0.001920 0.007647 -0.011393 + 46 -0.000679 -0.005382 -0.003966 -0.004036 0.015895 -0.018716 + 47 -0.000151 -0.002057 -0.001379 -0.001581 0.005934 -0.006588 + 48 0.012764 0.031593 -0.023017 -0.054403 -0.013540 0.004606 + 49 0.000530 -0.013157 0.007910 0.018193 0.007279 0.009830 + 50 0.031379 0.127494 -0.087817 -0.205705 -0.062061 -0.024627 + 51 0.029051 0.077127 -0.065901 -0.147540 -0.054028 -0.037917 + 52 -0.016993 -0.096196 0.060719 0.144650 0.040439 0.012344 + 53 0.002158 0.004321 -0.004232 -0.009676 -0.004132 -0.003502 + 54 -0.000577 -0.004667 0.000650 0.003202 -0.002360 -0.009047 + 55 0.026067 0.056456 -0.045748 -0.104655 -0.031084 -0.005261 + 56 -0.016593 -0.016624 0.026132 0.053261 0.026360 0.027953 + 57 0.011690 -0.025348 0.004670 0.014431 0.000661 -0.000556 + 58 -0.006690 0.072627 -0.027712 -0.076466 -0.011438 0.000145 + 59 0.069361 -0.371699 0.122603 0.350063 0.044370 -0.008177 + 60 0.052040 -0.234231 0.074882 0.219780 0.027803 -0.004826 + 61 -0.050313 0.301558 -0.102302 -0.289868 -0.037306 0.008099 + 62 0.001600 -0.007672 0.003259 0.009396 0.001948 0.000157 + 63 -0.191293 0.190361 0.029818 -0.016114 0.039604 0.019111 + 64 0.239770 -0.243034 -0.052596 -0.006076 -0.073570 -0.044381 + 65 -0.007653 0.007657 0.000704 -0.003630 0.000752 0.000642 + 66 -0.022122 0.030049 0.001451 0.002065 0.005034 -0.000060 + 67 0.053321 -0.046212 -0.011134 0.005342 -0.011911 -0.008009 + 68 -0.302154 0.301538 0.057968 -0.004425 0.078001 0.042329 + 69 0.179668 0.037851 -0.101726 -0.128307 -0.044599 -0.017118 + 70 -0.221830 -0.019889 0.130900 0.160644 0.075312 0.041719 + 71 0.015632 0.001225 -0.009198 -0.010316 -0.005160 -0.002968 + 72 0.005519 0.003413 -0.007148 -0.017976 -0.006120 -0.002296 + 73 -0.049561 -0.005073 0.021964 0.018764 0.005399 0.000312 + 74 0.281596 0.038866 -0.162876 -0.205599 -0.083679 -0.039786 + 75 0.012937 0.032813 0.013623 0.025551 0.045159 0.047326 + 76 0.001320 0.155677 0.116670 0.222987 0.250987 0.233134 + 77 -0.000350 -0.019041 -0.014168 -0.026726 -0.030681 -0.028800 + 78 -0.016361 -0.006726 0.000260 -0.010050 -0.009926 -0.008658 + 79 0.006749 0.053748 0.034323 0.069480 0.080745 0.075299 + 80 -0.000084 0.154309 0.111814 0.211906 0.244037 0.228033 + 81 -0.023237 -0.016403 0.018550 -0.029702 0.017763 0.034507 + 82 -0.015252 -0.115435 0.020265 -0.289279 0.030849 0.168889 + 83 0.001393 0.027033 -0.004270 0.065577 -0.007160 -0.039305 + 84 0.000972 -0.007182 0.007123 -0.015750 0.010959 0.017725 + 85 -0.011404 -0.051545 0.011435 -0.123388 0.013084 0.071353 + 86 -0.018893 -0.113670 0.023775 -0.276225 0.032111 0.164672 + 87 0.007594 0.004232 -0.009741 0.012369 -0.010851 -0.012401 + 88 0.095517 -0.007015 -0.098053 0.076480 -0.070379 -0.040108 + 89 0.206366 -0.016515 -0.212421 0.163989 -0.155719 -0.090080 + 90 0.034955 -0.003508 -0.035095 0.024837 -0.031469 -0.023447 + 91 0.219752 -0.017832 -0.222911 0.171035 -0.161546 -0.091648 + 92 -0.051095 0.005006 0.053202 -0.040794 0.039838 0.022778 + 93 -0.007921 -0.006673 0.001778 -0.001204 -0.010471 -0.009261 + 94 -0.136239 -0.054371 0.077263 -0.031466 -0.083497 -0.119334 + 95 -0.265206 -0.106455 0.148816 -0.060001 -0.166393 -0.236869 + 96 -0.034521 -0.018504 0.016968 -0.009262 -0.027048 -0.030569 + 97 -0.290663 -0.116814 0.162741 -0.066450 -0.181294 -0.257669 + 98 0.081075 0.032186 -0.045178 0.017469 0.051724 0.074220 + 99 0.015282 0.027325 -0.005029 0.014472 0.022771 -0.004877 + 100 0.077757 0.257847 -0.065689 0.164053 0.121496 -0.127682 + 101 -0.020763 -0.071505 0.016763 -0.044926 -0.034395 0.036304 + 102 0.005767 0.004360 0.001054 -0.000154 0.010065 0.002874 + 103 0.035289 0.120519 -0.031440 0.076899 0.055421 -0.060141 + 104 0.070382 0.237025 -0.059075 0.149996 0.112641 -0.118143 + 105 0.008725 -0.001958 0.021026 -0.012792 0.018440 0.005142 + 106 0.093594 -0.094742 0.218545 -0.186199 0.208670 0.140044 + 107 -0.028434 0.027643 -0.064304 0.055282 -0.063416 -0.042497 + 108 0.002812 0.003591 0.006379 -0.001807 0.007276 -0.001047 + 109 0.044830 -0.047382 0.105566 -0.090556 0.099517 0.068211 + 110 0.085422 -0.086061 0.197570 -0.168950 0.189933 0.128098 + 111 -0.002781 -0.002615 -0.006482 0.002016 -0.005982 0.006806 + 112 -0.005605 -0.019011 -0.150306 0.019209 0.021069 0.108653 + 113 -0.010954 -0.037679 -0.286533 0.036530 0.037833 0.210805 + 114 -0.004761 -0.004393 -0.023450 0.005565 -0.007108 0.015840 + 115 -0.012292 -0.040324 -0.314955 0.041067 0.040990 0.229236 + 116 0.003473 0.012742 0.091260 -0.011323 -0.011516 -0.068796 + 117 -0.000290 -0.007699 0.003086 -0.001159 -0.014552 0.015104 + 118 -0.029529 -0.081523 0.137797 -0.003882 -0.271953 0.109521 + 119 0.009612 0.024547 -0.040050 0.000752 0.082411 -0.033592 + 120 -0.000460 -0.005055 -0.001506 -0.000722 -0.007639 0.011936 + 121 -0.014058 -0.039027 0.068723 -0.001976 -0.131977 0.051747 + 122 -0.027436 -0.073645 0.124763 -0.003051 -0.247720 0.099162 + 123 -0.001662 0.010357 -0.000606 0.004569 0.000966 -0.012139 + 124 -0.170925 0.108703 -0.113456 0.099104 -0.061310 -0.163346 + 125 0.049761 -0.033022 0.031954 -0.029654 0.019676 0.048774 + 126 0.001004 0.007109 0.001637 0.002805 -0.000287 -0.008150 + 127 -0.083513 0.051481 -0.055678 0.047632 -0.029478 -0.077975 + 128 -0.155250 0.099263 -0.102162 0.090451 -0.057428 -0.148471 + 129 0.007439 0.005740 0.009121 -0.000607 0.004528 -0.017740 + 130 0.148568 0.062896 0.139149 -0.020088 0.035057 -0.101379 + 131 0.276436 0.116982 0.258747 -0.038250 0.070507 -0.197502 + 132 0.011332 0.008169 0.012575 -0.000561 0.004220 -0.019671 + 133 0.304649 0.129827 0.285572 -0.041389 0.074971 -0.214542 + 134 -0.090886 -0.038274 -0.084872 0.012992 -0.025522 0.068611 + 135 -0.006983 0.000980 -0.004399 0.004844 -0.018855 0.032857 + 136 -0.069197 -0.106559 -0.110464 -0.044312 0.153287 -0.059788 + 137 -0.129119 -0.195884 -0.204652 -0.080158 0.276235 -0.097460 + 138 -0.010491 -0.001826 -0.008093 0.004548 -0.017873 0.033902 + 139 -0.143016 -0.217067 -0.226389 -0.088954 0.306704 -0.110520 + 140 0.042219 0.062925 0.066269 0.025189 -0.086280 0.026218 + 141 -0.007993 0.012700 0.002238 0.014211 -0.051879 0.064274 + 142 0.003432 0.046116 0.030752 0.035002 -0.132444 0.151109 + 143 0.006432 0.079877 0.053914 0.060493 -0.229906 0.263003 + 144 -0.003675 0.023264 0.011375 0.020335 -0.074974 0.088926 + 145 0.009165 -0.036113 -0.015326 -0.033545 0.124198 -0.151475 + 146 0.001314 -0.018335 -0.010315 -0.015657 0.060134 -0.077946 + 147 -0.004924 0.015497 0.006227 0.015226 -0.058201 0.077969 + 148 0.007571 0.090882 0.061298 0.068771 -0.261411 0.300793 + 149 -0.002072 -0.023957 -0.016277 -0.018139 0.069103 -0.079597 + 108 109 110 111 112 113 + 0 0.008650 0.032211 0.002904 -0.000461 0.005662 -0.023934 + 1 0.008161 -0.023042 0.000117 -0.000031 -0.000718 0.004046 + 2 0.038316 -0.017688 0.003255 -0.000452 0.003745 -0.014155 + 3 0.014903 0.020948 0.003289 -0.000543 0.007514 -0.034897 + 4 0.016729 0.001307 -0.002031 0.000353 -0.006060 0.027262 + 5 0.015297 -0.012470 0.004104 -0.000646 0.008112 -0.035367 + 6 -0.023402 -0.018354 -0.000904 0.000090 0.001474 -0.012409 + 7 0.010464 0.009522 0.003983 -0.000556 -0.001093 0.026578 + 8 -0.020966 -0.015278 -0.001874 0.000214 0.002717 -0.024849 + 9 -0.016400 -0.014094 0.001265 -0.000241 0.003569 -0.016703 + 10 0.020689 0.017068 -0.003268 0.000492 -0.003779 0.010163 + 11 -0.026329 -0.017284 0.000261 -0.000059 0.002639 -0.017456 + 12 -0.000743 -0.000727 -0.005286 0.000837 -0.005914 0.001437 + 13 0.011676 0.009943 -0.020932 0.003154 -0.017592 0.005050 + 14 0.003718 0.003523 -0.014537 0.002220 -0.012269 0.001820 + 15 0.004381 0.003417 -0.007236 0.001038 -0.004051 0.001137 + 16 -0.002596 -0.003239 -0.027234 0.004333 -0.029184 0.001795 + 17 0.000512 -0.000375 -0.014594 0.002310 -0.015245 0.001930 + 18 -0.001819 -0.001471 0.007418 -0.001010 0.000728 0.001999 + 19 0.003907 0.001024 -0.009310 0.001904 -0.025155 0.010524 + 20 0.002151 0.000749 -0.003421 0.000767 -0.011753 0.005386 + 21 0.000687 -0.000021 -0.004781 0.000866 -0.007245 0.000847 + 22 -0.000106 -0.000871 0.019052 -0.002348 -0.008329 0.013326 + 23 -0.000016 -0.000348 0.007863 -0.000974 -0.003961 0.005785 + 24 -0.000356 0.000298 0.003885 -0.000827 0.007718 0.001073 + 25 -0.000288 0.000600 0.030107 -0.004483 0.009712 0.013938 + 26 -0.000195 0.000215 0.013372 -0.002001 0.004340 0.006151 + 27 -0.000218 -0.000023 0.007882 -0.001040 -0.001598 0.002439 + 28 -0.002182 0.000340 0.022874 -0.004187 0.027398 0.011243 + 29 -0.000883 0.000134 0.009184 -0.001775 0.011267 0.004632 + 30 0.000374 -0.000091 -0.009265 0.001289 0.002296 -0.001738 + 31 -0.001034 0.000362 -0.001519 -0.000820 0.030652 0.005777 + 32 -0.000465 0.000154 -0.000403 -0.000578 0.013058 0.002517 + 33 -0.000492 0.000136 0.003457 -0.000858 0.006061 0.002330 + 34 0.000444 -0.000280 -0.026947 0.003175 0.025118 -0.000993 + 35 0.000210 -0.000117 -0.011138 0.001383 0.010118 -0.000473 + 36 0.000184 -0.000028 0.001633 0.000206 -0.007645 -0.003125 + 37 0.001735 -0.000440 -0.029747 0.003828 0.006847 -0.007660 + 38 0.000703 -0.000182 -0.012085 0.004470 0.003191 -0.003104 + 39 0.000678 -0.000182 -0.012802 0.001742 0.009138 0.001823 + 40 0.001396 -0.000373 -0.014201 0.003005 -0.011915 -0.012044 + 41 0.000560 -0.000144 -0.005269 0.002368 -0.005153 -0.005014 + 42 -0.001145 0.000316 0.018241 -0.003125 -0.013855 -0.004443 + 43 -0.000395 0.000175 0.019620 0.008081 -0.034137 -0.017372 + 44 -0.000101 0.000054 0.004191 -0.020325 -0.014767 -0.007374 + 45 -0.000742 0.000211 0.013158 -0.002429 -0.013731 -0.005721 + 46 -0.001149 0.000303 0.020882 0.016598 -0.015959 -0.006461 + 47 -0.000344 0.000097 0.000510 -0.044246 -0.007952 -0.002984 + 48 -0.346945 0.252273 -0.026880 0.003625 -0.023975 0.077560 + 49 -0.127816 0.219537 -0.004056 0.000276 0.004903 -0.031287 + 50 -0.428421 -0.163372 -0.055288 0.008299 -0.081257 0.321675 + 51 -0.000901 -0.568942 -0.027732 0.004821 -0.062476 0.266868 + 52 0.360142 0.011620 0.040327 -0.005972 0.054763 -0.212861 + 53 0.015649 -0.058417 -0.001245 0.000262 -0.004145 0.018329 + 54 0.187131 -0.233250 0.010072 -0.001168 0.003408 -0.002738 + 55 -0.398286 0.127633 -0.038317 0.005390 -0.044268 0.160701 + 56 -0.212590 0.522230 0.001868 -0.000950 0.025853 -0.123355 + 57 -0.021743 -0.023468 -0.003555 0.000601 -0.010067 0.052862 + 58 -0.010798 -0.063947 0.003910 -0.000689 0.008097 -0.031969 + 59 0.003703 0.060643 -0.030593 0.005307 -0.078422 0.364453 + 60 -0.028237 0.011093 -0.022137 0.003796 -0.056777 0.266778 + 61 -0.068311 -0.023380 0.020005 -0.003625 0.056736 -0.264058 + 62 0.018650 -0.012152 0.001492 -0.000183 0.000922 -0.001600 + 63 0.134074 0.139084 0.009014 -0.000819 -0.023818 0.188515 + 64 -0.166732 -0.106767 -0.029354 0.003675 0.016543 -0.238368 + 65 0.002417 0.000415 0.000370 -0.000031 -0.000613 0.006078 + 66 0.044837 0.002695 0.000386 0.000081 -0.005306 0.027982 + 67 -0.006611 -0.034049 -0.003424 0.000407 0.004236 -0.046475 + 68 0.214828 0.163574 0.025062 -0.002891 -0.030132 0.300211 + 69 0.200093 0.146347 0.002524 -0.000145 -0.014855 0.130288 + 70 -0.226368 -0.182262 0.016582 -0.002778 0.032010 -0.142862 + 71 0.014629 0.013985 -0.001249 0.000221 -0.002046 0.008655 + 72 0.014280 0.016889 -0.000182 0.000019 -0.001622 0.014606 + 73 -0.044847 -0.023753 -0.003734 0.000482 -0.000097 -0.020355 + 74 0.303798 0.225630 -0.007564 0.001537 -0.030979 0.191856 + 75 -0.000713 -0.003402 0.043163 -0.006522 0.034529 0.004999 + 76 -0.087123 -0.074900 0.198929 -0.030131 0.167507 -0.033533 + 77 0.010149 0.008988 -0.024779 0.003773 -0.021031 0.004607 + 78 0.001342 0.002237 -0.006825 0.001000 -0.005259 -0.001743 + 79 -0.020833 -0.018871 0.064552 -0.009761 0.053535 -0.005782 + 80 -0.079123 -0.068654 0.195586 -0.029573 0.164158 -0.029390 + 81 -0.016521 -0.010171 0.039187 -0.006160 0.040439 -0.012412 + 82 0.016394 0.023326 0.233012 -0.036870 0.243600 -0.016992 + 83 -0.003729 -0.005454 -0.054582 0.008647 -0.057349 0.004332 + 84 -0.003504 -0.000530 0.016966 -0.002578 0.014880 -0.002883 + 85 0.004023 0.007755 0.098098 -0.015536 0.102870 -0.009197 + 86 0.010331 0.018894 0.225574 -0.035702 0.236082 -0.019938 + 87 0.002897 0.001964 -0.003910 0.000340 0.005180 -0.001710 + 88 -0.014146 -0.004161 0.028220 -0.006023 0.086592 -0.038084 + 89 -0.028995 -0.007566 0.061428 -0.013209 0.191817 -0.083407 + 90 0.000763 0.002829 0.003693 -0.001257 0.028093 -0.011659 + 91 -0.030256 -0.007771 0.066136 -0.014095 0.201467 -0.087277 + 92 0.007944 0.002265 -0.016167 0.003467 -0.049935 0.021927 + 93 -0.000613 -0.000056 -0.002781 0.000271 0.003858 -0.004127 + 94 0.000487 0.003318 -0.069508 0.008541 0.033726 -0.050129 + 95 0.000803 0.006652 -0.137308 0.016806 0.067631 -0.099642 + 96 0.000260 0.001263 -0.013505 0.001502 0.011890 -0.012599 + 97 0.000662 0.007145 -0.149230 0.018316 0.073128 -0.107967 + 98 -0.000146 -0.002033 0.043199 -0.005309 -0.021301 0.031460 + 99 -0.000015 -0.001157 -0.027420 0.004226 -0.013132 -0.012124 + 100 0.001929 -0.005393 -0.244539 0.036698 -0.082737 -0.112876 + 101 -0.000605 0.001513 0.070228 -0.010541 0.023804 0.032478 + 102 -0.000023 -0.000413 -0.008575 0.001475 -0.005298 -0.004178 + 103 0.000952 -0.002384 -0.112811 0.016885 -0.037665 -0.051906 + 104 0.001820 -0.004939 -0.227006 0.034011 -0.076839 -0.104706 + 105 0.001666 -0.000070 -0.019525 0.003349 -0.016167 -0.007987 + 106 0.017933 -0.002569 -0.186955 0.034450 -0.217844 -0.090845 + 107 -0.005474 0.000779 0.057285 -0.010620 0.066945 0.027995 + 108 0.000863 0.000082 -0.010158 0.001607 -0.006843 -0.003848 + 109 0.008601 -0.001224 -0.088551 0.016471 -0.104337 -0.043300 + 110 0.016414 -0.002338 -0.170495 0.031447 -0.199401 -0.083112 + 111 -0.000005 -0.000019 0.005386 -0.001051 -0.010459 -0.001518 + 112 0.003838 -0.001404 0.006775 0.003542 -0.116811 -0.021878 + 113 0.007380 -0.002710 0.014449 0.006346 -0.227425 -0.042325 + 114 0.000184 -0.000085 0.008675 0.000060 -0.018443 -0.002446 + 115 0.008052 -0.002938 0.016004 0.006484 -0.247071 -0.045973 + 116 -0.002429 0.000873 -0.004957 -0.002070 0.074401 0.013813 + 117 0.000254 -0.000002 0.007805 -0.002195 -0.013273 -0.000037 + 118 -0.003149 0.002268 0.211925 -0.024254 -0.200006 0.008140 + 119 0.000979 -0.000690 -0.065437 0.007809 0.062168 -0.002432 + 120 0.000269 -0.000032 0.004947 0.001349 -0.009786 0.000012 + 121 -0.001542 0.001111 0.102182 -0.012064 -0.095561 0.004117 + 122 -0.002873 0.002082 0.193996 -0.022346 -0.182877 0.007484 + 123 -0.000703 0.000186 0.007528 -0.009217 0.002594 0.005024 + 124 -0.014559 0.003687 0.244975 -0.035225 -0.058497 0.060121 + 125 0.004366 -0.001108 -0.073447 0.013359 0.017109 -0.018696 + 126 -0.000509 0.000148 0.007628 0.006202 0.002333 0.004408 + 127 -0.006992 0.001765 0.116826 -0.023495 -0.029151 0.028294 + 128 -0.013333 0.003360 0.223235 -0.039349 -0.053744 0.055273 + 129 -0.001082 0.000301 0.011536 -0.034842 -0.004881 0.001880 + 130 -0.004877 0.001335 0.046905 -0.008988 0.051871 0.048539 + 131 -0.009552 0.002612 0.093436 -0.024191 0.094439 0.091017 + 132 -0.001267 0.000353 0.022278 0.029603 -0.003597 0.002077 + 133 -0.010435 0.002833 0.101578 -0.023526 0.104093 0.099780 + 134 0.003374 -0.000908 -0.034253 0.004294 -0.030487 -0.030311 + 135 0.002176 -0.000591 -0.042370 -0.025656 0.037794 0.016342 + 136 -0.000545 -0.000131 -0.036861 0.028405 0.108733 0.057906 + 137 -0.000050 -0.000515 -0.091531 0.008535 0.218086 0.114841 + 138 0.002194 -0.000595 -0.035054 0.035886 0.040505 0.016801 + 139 -0.000192 -0.000509 -0.102866 -0.039235 0.232382 0.123212 + 140 -0.000370 0.000270 0.035366 -0.013116 -0.078953 -0.040763 + 141 0.003419 -0.000894 0.000904 0.490749 0.080240 0.029042 + 142 0.008762 -0.002309 -0.134162 0.092955 0.133969 0.052678 + 143 0.015359 -0.004040 -0.241368 0.107363 0.231288 0.091235 + 144 0.005164 -0.001361 -0.081621 0.024263 0.072566 0.027635 + 145 -0.008761 0.002331 0.110897 -0.294737 -0.145941 -0.055808 + 146 -0.005220 0.001415 0.162195 0.630570 -0.037168 -0.017079 + 147 0.005109 -0.001372 -0.141835 -0.470025 0.045454 0.019338 + 148 0.017678 -0.004685 -0.302392 -0.073213 0.254996 0.101411 + 149 -0.004671 0.001244 0.077736 0.001084 -0.068647 -0.027239 + 114 115 116 117 118 119 + 0 -0.009223 -0.002100 0.000048 -0.000072 -0.000450 0.000250 + 1 0.001714 0.000469 0.000187 -0.000238 -0.001582 0.000809 + 2 -0.005238 -0.001164 -0.000079 0.000075 0.000593 -0.000276 + 3 -0.013991 -0.003391 -0.000012 0.000134 0.000430 -0.000356 + 4 0.010599 0.002455 -0.000114 -0.000015 0.000443 0.000029 + 5 -0.013756 -0.003235 -0.000302 0.000598 0.003407 -0.002039 + 6 -0.005857 -0.001718 0.001740 -0.001830 -0.012546 0.005111 + 7 0.014299 0.004909 -0.002196 0.002306 0.015975 -0.006596 + 8 -0.011907 -0.003642 0.003775 -0.004650 -0.032280 0.015938 + 9 -0.006672 -0.001552 -0.001809 0.002365 0.013895 -0.005234 + 10 0.002946 0.000341 0.002293 -0.002864 -0.017242 0.006426 + 11 -0.007989 -0.002360 -0.003780 0.002634 0.027417 -0.012146 + 12 -0.004941 -0.003557 0.000074 0.001120 0.002119 -0.001175 + 13 -0.011658 -0.008177 -0.001771 0.008005 0.020062 -0.005618 + 14 -0.009245 -0.006172 -0.001478 0.005834 0.011671 -0.000158 + 15 -0.000958 -0.000093 0.001244 0.001052 -0.002212 -0.000942 + 16 -0.027660 -0.019148 0.008956 0.003349 -0.020690 -0.007159 + 17 -0.013515 -0.009424 0.009043 0.002628 -0.020449 -0.009070 + 18 -0.003711 -0.004792 -0.002002 -0.003809 0.000457 0.002031 + 19 -0.027245 -0.023102 -0.013212 -0.032743 -0.000811 0.012759 + 20 -0.013058 -0.011266 -0.007111 -0.015058 0.002973 0.006751 + 21 -0.004763 -0.001921 -0.001891 0.000938 0.001365 0.002673 + 22 -0.023999 -0.027210 -0.009997 0.015413 0.011297 0.018466 + 23 -0.010661 -0.011897 -0.004914 0.008263 0.005541 0.009470 + 24 0.002011 -0.003471 0.003256 0.001553 -0.000776 -0.002915 + 25 -0.015620 -0.028357 0.028580 0.021898 -0.004986 -0.021031 + 26 -0.006959 -0.012575 0.012079 0.008712 -0.002458 -0.009114 + 27 -0.004513 -0.002531 0.000970 -0.002854 0.000081 -0.002165 + 28 -0.004868 -0.030143 -0.000824 -0.030051 0.000431 -0.016458 + 29 -0.002026 -0.012482 -0.000498 -0.013631 0.000229 -0.007591 + 30 0.004574 -0.002087 -0.002761 0.001910 -0.000532 0.001795 + 31 0.006235 -0.029055 -0.033820 0.012416 -0.006894 0.010854 + 32 0.002543 -0.012329 -0.013655 0.005394 -0.002809 0.004560 + 33 -0.001951 -0.002960 0.000748 0.001684 0.000143 0.002687 + 34 0.017180 -0.028425 0.018858 0.013334 0.004520 0.027076 + 35 0.007098 -0.011617 0.007963 0.005571 0.001961 0.011554 + 36 0.004850 -0.001211 0.000845 -0.002011 0.000558 -0.001511 + 37 0.025082 -0.025943 0.019912 -0.023472 0.010581 -0.006520 + 38 0.010347 -0.010804 0.007914 -0.009462 0.004206 -0.002840 + 39 -0.001158 -0.001583 -0.001749 0.000396 -0.000948 -0.002840 + 40 0.028267 -0.022038 -0.027425 0.010918 -0.014568 -0.034031 + 41 0.011643 -0.008992 -0.011004 0.004300 -0.005834 -0.013750 + 42 0.007019 -0.002940 0.000746 -0.000119 0.000382 0.001252 + 43 0.034220 -0.021746 0.002482 0.001060 0.001342 0.008001 + 44 0.014449 -0.009124 0.000926 0.000499 0.000498 0.003199 + 45 0.010532 -0.006063 -0.000954 0.000484 -0.000562 -0.001349 + 46 0.011657 -0.006581 0.000840 -0.000487 0.000484 0.000926 + 47 0.005208 -0.002836 0.000370 -0.000213 0.000212 0.000414 + 48 0.026499 0.005132 0.001664 -0.002119 -0.014113 0.007184 + 49 -0.013644 -0.003700 -0.001937 0.002462 0.016440 -0.008382 + 50 0.121161 0.027447 -0.000686 0.000868 0.005809 -0.002955 + 51 0.103224 0.024210 -0.000119 0.000124 0.000921 -0.000453 + 52 -0.079667 -0.017897 0.000186 -0.000242 -0.001593 0.000805 + 53 0.007180 0.001707 0.002449 -0.002840 -0.019970 0.009972 + 54 0.000537 0.000662 -0.001761 0.002480 0.015647 -0.008305 + 55 0.058132 0.012318 -0.000162 0.000276 0.001584 -0.000912 + 56 -0.049356 -0.012018 -0.000880 0.001205 0.007765 -0.004089 + 57 0.022409 0.006088 -0.000116 -0.001498 -0.003457 0.003571 + 58 -0.011592 -0.002318 0.000538 0.001308 0.001132 -0.003056 + 59 0.145385 0.035395 0.000090 0.000586 0.001315 -0.001552 + 60 0.106950 0.026298 -0.000041 0.000284 0.001248 -0.001049 + 61 -0.105068 -0.025390 0.000232 -0.000431 -0.002334 0.001265 + 62 -0.000246 0.000067 0.003829 -0.008245 -0.044750 0.027132 + 63 0.088189 0.026478 0.003519 -0.004090 -0.028837 0.013734 + 64 -0.122452 -0.040224 -0.003305 0.004111 0.027166 -0.012668 + 65 0.003050 0.001008 -0.055421 0.066736 0.463081 -0.223571 + 66 0.011224 0.002673 -0.024603 0.026829 0.181823 -0.075922 + 67 -0.023351 -0.007591 0.029127 -0.031778 -0.215737 0.090367 + 68 0.146591 0.045887 0.010105 -0.010866 -0.074787 0.031490 + 69 0.064692 0.021195 -0.005635 0.004581 0.039861 -0.016216 + 70 -0.057605 -0.014637 0.004031 -0.003608 -0.030161 0.012946 + 71 0.003500 0.000927 0.053949 -0.041961 -0.396285 0.173121 + 72 0.007451 0.002589 0.026717 -0.034903 -0.207408 0.080343 + 73 -0.012018 -0.004485 -0.029809 0.038144 0.228707 -0.087552 + 74 0.087595 0.026214 -0.009118 0.010798 0.068160 -0.025880 + 75 0.031416 0.019114 -0.003008 0.008806 0.022182 -0.002583 + 76 0.121527 0.083034 0.001952 -0.006369 -0.013536 -0.000107 + 77 -0.015044 -0.010335 0.026689 -0.106100 -0.231293 0.025440 + 78 -0.005637 -0.003333 0.003629 -0.023213 -0.052774 0.016122 + 79 0.041715 0.027604 0.019026 -0.088176 -0.221650 0.065382 + 80 0.120999 0.081970 -0.007936 0.036519 0.091749 -0.026745 + 81 0.031716 0.023879 0.001390 -0.000559 -0.003081 -0.002125 + 82 0.226461 0.156392 -0.025420 -0.008278 0.057238 0.024242 + 83 -0.053203 -0.036781 -0.155368 -0.050846 0.351696 0.144470 + 84 0.011555 0.008155 -0.013875 -0.006800 0.031211 0.009900 + 85 0.094440 0.065621 -0.083405 -0.034517 0.191109 0.061704 + 86 0.217403 0.150819 0.046335 0.018475 -0.106729 -0.034624 + 87 0.009499 0.008387 0.022317 0.052594 0.000229 -0.020997 + 88 0.095944 0.082551 0.130931 0.330234 0.013254 -0.125508 + 89 0.213917 0.183847 -0.072987 -0.182632 -0.006445 0.070009 + 90 0.034393 0.029523 -0.000479 -0.003658 -0.001017 0.000766 + 91 0.224028 0.192411 0.026623 0.061305 -0.006017 -0.025284 + 92 -0.055422 -0.047634 0.158029 0.363470 -0.030673 -0.149947 + 93 0.006814 0.007624 0.012885 -0.016074 -0.013576 -0.021551 + 94 0.091671 0.102988 0.097465 -0.144532 -0.108098 -0.175339 + 95 0.182478 0.204720 -0.059337 0.088364 0.065953 0.107134 + 96 0.025353 0.027371 0.003547 -0.002125 -0.003424 -0.004672 + 97 0.197320 0.221309 0.024662 -0.039469 -0.027201 -0.045935 + 98 -0.057549 -0.064516 0.118594 -0.187206 -0.131554 -0.220164 + 99 0.011380 0.024740 -0.008395 -0.003837 0.001640 0.006327 + 100 0.124744 0.231077 -0.063223 -0.047402 0.012310 0.046843 + 101 -0.035916 -0.066456 -0.312185 -0.232848 0.059409 0.231079 + 102 0.004146 0.009479 -0.030088 -0.020414 0.005298 0.022107 + 103 0.057717 0.106329 -0.278852 -0.214493 0.048840 0.204011 + 104 0.115938 0.214598 0.167462 0.128319 -0.029226 -0.122590 + 105 0.004697 0.020565 -0.001546 0.013392 -0.000127 0.007532 + 106 0.041069 0.243247 0.002226 0.077084 -0.001651 0.041664 + 107 -0.012722 -0.074911 0.009422 0.343181 -0.006277 0.187356 + 108 0.002427 0.009998 -0.001340 0.022902 -0.000307 0.012618 + 109 0.019322 0.116375 0.006125 0.284988 -0.004878 0.153717 + 110 0.037429 0.222810 -0.003893 -0.179263 0.002853 -0.097230 + 111 -0.002723 0.010264 0.021374 -0.010150 0.004732 -0.007380 + 112 -0.023926 0.110830 0.326110 -0.120223 0.066346 -0.103378 + 113 -0.047189 0.216098 -0.201225 0.074243 -0.040929 0.064115 + 114 -0.005264 0.017137 0.014961 -0.007901 0.003408 -0.005489 + 115 -0.051357 0.234742 0.078875 -0.030312 0.016125 -0.025384 + 116 0.015567 -0.070733 0.364946 -0.139667 0.074576 -0.118248 + 117 -0.008036 0.014720 -0.008389 -0.008633 -0.001797 -0.014255 + 118 -0.138169 0.229498 -0.047152 -0.033126 -0.011209 -0.067251 + 119 0.042708 -0.071135 -0.208267 -0.147230 -0.049852 -0.298703 + 120 -0.006373 0.011592 -0.008054 -0.008296 -0.001692 -0.013603 + 121 -0.066675 0.110287 -0.178998 -0.127254 -0.042104 -0.254809 + 122 -0.126583 0.210118 0.112816 0.080360 0.026658 0.161119 + 123 -0.013153 0.011818 -0.008889 0.012551 -0.005174 0.004244 + 124 -0.199044 0.207203 -0.047030 0.056505 -0.025150 0.016204 + 125 0.061396 -0.063587 -0.212568 0.254415 -0.113300 0.073522 + 126 -0.011715 0.010893 -0.007121 0.010345 -0.004248 0.003404 + 127 -0.094354 0.098657 -0.189949 0.225731 -0.101332 0.062354 + 128 -0.182879 0.190387 0.118367 -0.140515 0.063050 -0.039125 + 129 -0.006789 0.006962 0.010317 -0.003300 0.005404 0.013708 + 130 -0.112763 0.087227 0.261786 -0.104876 0.138801 0.322442 + 131 -0.212479 0.165076 -0.164627 0.065604 -0.087254 -0.203147 + 132 -0.006930 0.006913 0.015180 -0.005146 0.007965 0.019803 + 133 -0.232611 0.180539 0.067039 -0.026806 0.035533 0.082704 + 134 0.071034 -0.055396 0.296498 -0.117443 0.157021 0.366889 + 135 -0.030475 0.018185 -0.002083 0.000440 -0.001057 -0.003236 + 136 -0.115935 0.075139 -0.025650 -0.009656 -0.013635 -0.078072 + 137 -0.229027 0.147742 0.015832 0.006226 0.008429 0.048837 + 138 -0.030872 0.018057 -0.002592 0.000174 -0.001325 -0.004928 + 139 -0.246253 0.159148 -0.006465 -0.002603 -0.003420 -0.019926 + 140 0.080789 -0.051695 -0.027912 -0.012074 -0.014797 -0.088158 + 141 -0.050432 0.027059 -0.000909 0.000182 -0.000493 -0.001573 + 142 -0.094427 0.052754 -0.013566 0.007428 -0.007883 -0.016840 + 143 -0.163714 0.091580 0.008711 -0.004725 0.005044 0.010809 + 144 -0.048595 0.026327 0.010720 -0.004509 0.006267 0.016969 + 145 0.098743 -0.054159 0.007729 -0.003341 0.004476 0.011727 + 146 0.031527 -0.017876 0.003077 -0.001328 0.001781 0.004672 + 147 -0.034945 0.019347 -0.001209 0.000345 -0.000668 -0.001947 + 148 -0.182238 0.102072 -0.003366 0.001867 -0.001964 -0.004202 + 149 0.048839 -0.027283 -0.015843 0.008629 -0.009200 -0.019687 + 120 121 122 123 124 125 + 0 -0.000150 -0.000440 0.000294 -0.000681 -0.001762 0.000043 + 1 -0.000508 -0.001248 0.000702 -0.001328 -0.001682 -0.000348 + 2 0.000199 0.000407 -0.000183 0.000347 -0.000186 0.000351 + 3 0.000098 0.000919 -0.000927 0.002779 0.011900 -0.001507 + 4 0.000130 -0.000670 0.000893 -0.003000 -0.013752 0.001832 + 5 0.001113 0.003570 -0.002494 0.005780 0.019055 -0.002142 + 6 -0.003226 -0.005677 0.003053 -0.005606 -0.013952 0.000786 + 7 0.004221 0.007460 -0.003875 0.007015 0.015754 -0.000555 + 8 -0.010307 -0.022137 0.011249 -0.019659 -0.028457 -0.001429 + 9 0.002844 0.002434 -0.000466 -0.005722 -0.018979 -0.002497 + 10 -0.003583 -0.003129 0.000649 0.006282 0.021001 0.002848 + 11 0.010126 0.015400 -0.003425 0.003876 -0.039862 0.012492 + 12 -0.000383 -0.000091 -0.000692 -0.002250 -0.001952 -0.002748 + 13 -0.003977 -0.009565 -0.000543 -0.021861 -0.003715 -0.023991 + 14 -0.006379 -0.016649 0.002994 -0.022515 0.014093 -0.025965 + 15 -0.001069 0.001692 -0.002025 0.000125 -0.000541 -0.001749 + 16 -0.003893 0.020021 -0.017215 0.007958 -0.007453 -0.011442 + 17 -0.001648 0.027060 -0.020385 0.014919 -0.008986 -0.009265 + 18 0.003367 0.000007 0.002880 0.001863 -0.000161 0.000613 + 19 0.029982 0.003883 0.021613 0.012125 -0.001263 0.001380 + 20 0.013996 -0.002673 0.013345 0.002078 0.000582 0.002474 + 21 -0.002682 -0.001843 -0.000602 0.003138 -0.000557 0.002420 + 22 -0.025490 -0.017032 -0.005005 0.024258 -0.003785 0.022730 + 23 -0.013374 -0.008582 -0.002808 0.013228 -0.001654 0.012058 + 24 0.001516 0.000190 0.002533 -0.001761 0.000796 0.002333 + 25 0.011067 0.000138 0.027310 -0.010354 0.006395 0.022553 + 26 0.005433 0.000844 0.011613 -0.004721 0.002580 0.008432 + 27 -0.000111 -0.001544 -0.002966 -0.001771 0.000462 0.001768 + 28 -0.002801 -0.011297 -0.031927 -0.018960 0.004303 0.013936 + 29 -0.001394 -0.005166 -0.014515 -0.009009 0.002145 0.006638 + 30 -0.000399 0.002942 0.001175 -0.001397 0.000215 -0.001010 + 31 -0.008646 0.031168 0.010239 -0.019744 0.003696 -0.005929 + 32 -0.003444 0.012709 0.004474 -0.007677 0.001443 -0.002503 + 33 0.002626 -0.000413 -0.001603 0.000296 -0.000263 -0.001803 + 34 0.026794 -0.009119 -0.015608 0.009282 -0.004237 -0.023200 + 35 0.011155 -0.003627 -0.006431 0.003880 -0.001778 -0.010001 + 36 -0.002852 0.000266 0.002059 0.001486 -0.000367 -0.001636 + 37 -0.031537 0.006480 0.022674 0.016411 -0.004418 -0.021774 + 38 -0.012696 0.002456 0.009134 0.006729 -0.001796 -0.008821 + 39 0.000211 -0.001895 0.000665 0.001997 -0.000476 -0.001579 + 40 0.009742 -0.024548 0.003697 0.020917 -0.004855 -0.014495 + 41 0.003765 -0.009812 0.001610 0.008430 -0.001939 -0.005809 + 42 0.000075 0.000735 -0.000509 -0.001045 0.000272 0.001216 + 43 0.002954 0.004289 -0.005641 -0.009409 0.002616 0.013389 + 44 0.001291 0.001670 -0.002338 -0.003804 0.001066 0.005454 + 45 0.000593 -0.001331 0.000014 0.001344 -0.000393 -0.001529 + 46 -0.000676 0.000987 0.000305 -0.000569 0.000143 0.000143 + 47 -0.000288 0.000435 0.000123 -0.000262 0.000072 0.000093 + 48 -0.004504 -0.011010 0.006167 -0.011610 -0.015181 -0.002779 + 49 0.005270 0.012831 -0.007127 0.013204 0.015522 0.003612 + 50 0.001863 0.004518 -0.002501 0.004654 0.005429 0.001317 + 51 0.000312 0.000707 -0.000349 0.000622 -0.000420 0.000609 + 52 -0.000499 -0.001198 0.000679 -0.001296 -0.002183 -0.000155 + 53 -0.006539 -0.015482 0.008371 -0.016565 -0.018205 -0.006278 + 54 0.005001 0.013595 -0.008447 0.017756 0.036557 0.001102 + 55 0.000518 0.001655 -0.001111 0.002434 0.005156 0.000237 + 56 0.002502 0.006607 -0.004013 0.008376 0.016843 0.000566 + 57 -0.000483 -0.010387 0.011402 -0.034963 -0.155506 0.020586 + 58 -0.000130 0.011225 -0.012975 0.040826 0.182955 -0.024094 + 59 0.000274 0.004576 -0.004823 0.014556 0.063291 -0.008244 + 60 0.000472 0.002449 -0.002035 0.005462 0.020430 -0.002354 + 61 -0.000646 -0.002042 0.001526 -0.003656 -0.013592 0.001744 + 62 -0.014180 -0.048391 0.035252 -0.084038 -0.291500 0.034235 + 63 -0.008976 -0.018570 0.009347 -0.016756 -0.025761 -0.001277 + 64 0.007873 0.016206 -0.008533 0.014312 0.025280 -0.000455 + 65 0.144442 0.303725 -0.154476 0.270828 0.412468 0.016050 + 66 0.047726 0.086203 -0.045688 0.081091 0.185399 -0.008634 + 67 -0.056890 -0.102955 0.054376 -0.096141 -0.217266 0.010012 + 68 -0.020055 -0.036459 0.019026 -0.034138 -0.074414 0.002514 + 69 0.012611 0.016946 -0.003301 0.000180 -0.053345 0.012569 + 70 -0.009746 -0.014003 0.003239 0.000054 0.043186 -0.008743 + 71 -0.138387 -0.205105 0.046343 -0.030441 0.564464 -0.146850 + 72 -0.045082 -0.046870 0.011531 0.068338 0.274834 0.021214 + 73 0.049373 0.049115 -0.011398 -0.076606 -0.295572 -0.025900 + 74 0.015449 0.015430 -0.003087 -0.020661 -0.087751 -0.004465 + 75 -0.007201 -0.020423 0.003068 -0.030942 0.013373 -0.036060 + 76 0.007080 0.019232 -0.003803 0.025876 -0.013936 0.029138 + 77 0.095484 0.245570 -0.034686 0.368512 -0.150374 0.416430 + 78 0.012394 0.025033 0.003401 0.060038 0.013816 0.065578 + 79 0.041229 0.094515 0.010899 0.233105 0.063691 0.255157 + 80 -0.017278 -0.039961 -0.004158 -0.096404 -0.022094 -0.106034 + 81 0.001023 0.005205 -0.003182 0.001357 -0.002722 -0.002459 + 82 0.006297 -0.070898 0.054721 -0.036782 0.025112 0.026875 + 83 0.041682 -0.421518 0.328765 -0.214585 0.144488 0.168387 + 84 0.008048 -0.026580 0.024673 -0.009383 0.010021 0.017677 + 85 0.041921 -0.166451 0.149413 -0.057020 0.059706 0.108012 + 86 -0.022397 0.094565 -0.083788 0.033555 -0.034356 -0.059550 + 87 -0.047354 -0.006722 -0.032979 -0.020254 0.002692 -0.000234 + 88 -0.301907 -0.048506 -0.209071 -0.129720 0.015664 -0.011238 + 89 0.166660 0.025493 0.116296 0.071010 -0.008489 0.006805 + 90 0.003914 0.000447 0.003190 0.001251 0.000356 0.002146 + 91 -0.056777 0.002854 -0.048016 -0.014226 -0.000263 -0.006843 + 92 -0.334673 0.008282 -0.276402 -0.092800 0.001464 -0.036437 + 93 0.029252 0.020172 0.006100 -0.026727 0.004046 -0.026699 + 94 0.241351 0.160718 0.047077 -0.224906 0.036330 -0.210834 + 95 -0.147091 -0.098145 -0.028227 0.137658 -0.021981 0.128997 + 96 0.006099 0.005073 0.001522 -0.004949 0.000330 -0.006642 + 97 0.064957 0.041474 0.013939 -0.062274 0.008742 -0.056895 + 98 0.307763 0.199647 0.062750 -0.295273 0.041384 -0.271796 + 99 -0.004431 0.000181 -0.007562 0.002155 -0.001510 -0.006094 + 100 -0.026938 -0.003026 -0.060564 0.023786 -0.013667 -0.046349 + 101 -0.130547 -0.011682 -0.296203 0.115667 -0.067319 -0.230465 + 102 -0.012694 0.000480 -0.028062 0.009748 -0.006392 -0.023501 + 103 -0.107663 -0.000773 -0.264262 0.099809 -0.062067 -0.220199 + 104 0.064442 0.000256 0.157936 -0.059782 0.037086 0.131736 + 105 -0.000098 0.004985 0.014390 0.008959 -0.001946 -0.004524 + 106 0.007641 0.029394 0.081204 0.048526 -0.011327 -0.036259 + 107 0.033164 0.129183 0.360360 0.217491 -0.050601 -0.160417 + 108 0.000886 0.008603 0.024383 0.014532 -0.003157 -0.008819 + 109 0.025932 0.106773 0.298545 0.174943 -0.039476 -0.128950 + 110 -0.016274 -0.066848 -0.187595 -0.110725 0.025028 0.081223 + 111 0.004341 -0.020092 -0.006933 0.013442 -0.002716 0.002072 + 112 0.084279 -0.298240 -0.098516 0.188275 -0.035137 0.056667 + 113 -0.051510 0.183730 0.060196 -0.116103 0.021640 -0.034871 + 114 0.002718 -0.014256 -0.005118 0.009466 -0.001961 0.001106 + 115 0.020593 -0.072650 -0.025377 0.044360 -0.008301 0.014140 + 116 0.093409 -0.334938 -0.114407 0.206171 -0.038541 0.064665 + 117 -0.014778 0.004953 0.007401 -0.005977 0.002521 0.013314 + 118 -0.066918 0.022524 0.038793 -0.022549 0.010346 0.057526 + 119 -0.294788 0.097996 0.169761 -0.100125 0.045865 0.254706 + 120 -0.014325 0.004960 0.007281 -0.005792 0.002440 0.012687 + 121 -0.255386 0.087236 0.147893 -0.086557 0.039512 0.216038 + 122 0.160671 -0.054458 -0.092752 0.054640 -0.024938 -0.136485 + 123 0.017443 -0.004036 -0.012377 -0.008277 0.002265 0.011969 + 124 0.075679 -0.015351 -0.053830 -0.038886 0.010436 0.051429 + 125 0.340374 -0.067942 -0.242605 -0.176521 0.047356 0.232722 + 126 0.014541 -0.003629 -0.010311 -0.006643 0.001841 0.009955 + 127 0.302392 -0.062581 -0.215484 -0.155073 0.041810 0.206093 + 128 -0.188116 0.038529 0.134158 0.096949 -0.026126 -0.128563 + 129 -0.002529 0.009061 -0.002027 -0.007831 0.001746 0.004804 + 130 -0.093165 0.232162 -0.035152 -0.197718 0.045931 0.137804 + 131 0.058095 -0.145916 0.022395 0.124349 -0.028855 -0.086449 + 132 -0.004083 0.013323 -0.002819 -0.011537 0.002595 0.007363 + 133 -0.023672 0.059418 -0.009295 -0.050837 0.011775 0.035486 + 134 -0.103178 0.262502 -0.041829 -0.224661 0.051966 0.156068 + 135 -0.000101 -0.001888 0.001380 0.002812 -0.000756 -0.003762 + 136 -0.028192 -0.041285 0.054133 0.089573 -0.024786 -0.126556 + 137 0.017859 0.025783 -0.034025 -0.056181 0.015548 0.079388 + 138 -0.000793 -0.002746 0.002604 0.004762 -0.001301 -0.006526 + 139 -0.007434 -0.010391 0.013998 0.022878 -0.006348 -0.032439 + 140 -0.033537 -0.045921 0.062365 0.101739 -0.028239 -0.144267 + 141 0.000035 -0.001047 0.000485 0.001279 -0.000326 -0.001243 + 142 0.009780 -0.017242 -0.002579 0.013621 -0.003762 -0.011059 + 143 -0.006185 0.010967 0.001615 -0.008611 0.002370 0.006842 + 144 -0.005074 0.015543 -0.001925 -0.017339 0.005042 0.020335 + 145 -0.003708 0.010604 -0.001226 -0.011487 0.003291 0.013126 + 146 -0.001473 0.004222 -0.000490 -0.004571 0.001311 0.005218 + 147 0.000248 -0.001427 0.000430 0.001581 -0.000408 -0.001488 + 148 0.002463 -0.004350 -0.000638 0.003496 -0.000985 -0.002980 + 149 0.011285 -0.020018 -0.002883 0.015854 -0.004401 -0.012863 + 126 127 128 129 130 131 + 0 0.000011 0.000213 -0.006220 0.000085 -0.000062 -0.000326 + 1 -0.000349 -0.000148 0.000947 -0.000044 0.000051 -0.000529 + 2 0.000395 0.000361 -0.003707 0.000035 0.000033 0.000477 + 3 -0.001155 -0.001791 0.031470 -0.000337 0.000338 0.000950 + 4 0.001437 0.002204 -0.038694 0.000417 -0.000394 -0.001047 + 5 -0.001850 -0.002429 0.037704 -0.000405 -0.000199 -0.001108 + 6 0.000065 -0.000245 0.005371 -0.000068 -0.000485 -0.001813 + 7 0.000181 0.000454 -0.007563 0.000086 0.000548 0.002064 + 8 -0.000777 -0.000774 0.019564 -0.000267 0.000963 0.003144 + 9 -0.004766 -0.003582 0.006900 0.000303 0.000260 0.000809 + 10 0.005344 0.003976 -0.007648 -0.000334 -0.000294 -0.000884 + 11 0.008327 0.003849 0.015168 -0.000682 -0.000097 -0.000934 + 12 -0.002915 -0.001689 0.001080 0.000138 -0.000015 0.000207 + 13 -0.022547 -0.012293 0.002276 0.001098 -0.000178 0.000354 + 14 -0.021581 -0.010698 -0.007826 0.001096 -0.000519 -0.002028 + 15 -0.002088 -0.001120 -0.000099 0.000086 -0.000432 -0.001399 + 16 -0.019008 -0.012095 -0.000550 0.001095 -0.002811 -0.008827 + 17 -0.022105 -0.016893 -0.002233 0.001931 0.001283 0.005103 + 18 -0.002823 -0.003256 -0.000346 0.000447 0.000881 0.002366 + 19 -0.022148 -0.023458 -0.002344 0.003117 0.003924 0.010398 + 20 -0.003546 -0.004042 0.000727 0.000343 -0.010174 -0.026612 + 21 -0.001291 -0.002732 -0.000053 0.000383 -0.001256 -0.002481 + 22 -0.009239 -0.024123 -0.000513 0.003498 -0.010009 -0.019530 + 23 -0.006420 -0.015788 -0.001509 0.002612 0.017973 0.035380 + 24 0.000602 -0.002799 -0.000136 0.000632 0.001129 0.001512 + 25 0.002786 -0.025943 -0.001291 0.005558 0.011349 0.014748 + 26 0.001384 -0.008735 -0.000121 0.001686 -0.028742 -0.037776 + 27 0.001448 -0.002553 -0.000065 0.000648 -0.000844 -0.000593 + 28 0.016401 -0.024658 -0.000591 0.006602 -0.015984 -0.010239 + 29 0.008063 -0.012117 -0.000450 0.003514 0.034161 0.021043 + 30 0.002138 -0.001687 -0.000043 0.000955 0.000333 -0.000018 + 31 0.022261 -0.019454 -0.000530 0.009690 0.015583 -0.001007 + 32 0.008530 -0.007403 -0.000219 0.003536 -0.039407 0.001508 + 33 0.002242 -0.001411 -0.000019 0.000988 -0.000013 -0.000053 + 34 0.025033 -0.014848 -0.000189 0.011370 -0.016036 0.009612 + 35 0.010870 -0.006327 -0.000088 0.005122 0.037452 -0.023551 + 36 0.001035 -0.000295 0.000015 0.001582 -0.000236 0.000235 + 37 0.015330 -0.005465 0.000113 0.018320 0.012973 -0.014730 + 38 0.006227 -0.002305 0.000021 0.007317 -0.032560 0.035852 + 39 0.000926 -0.000298 0.000009 0.000901 0.000236 -0.000348 + 40 0.007133 -0.000194 0.000306 0.018128 -0.008927 0.012663 + 41 0.002778 0.000079 0.000116 0.007400 0.021784 -0.031219 + 42 -0.001252 0.001356 0.000094 0.003847 -0.000111 0.000177 + 43 -0.015458 0.018159 0.001325 0.054915 0.002518 -0.004666 + 44 -0.006313 0.007455 0.000536 0.022746 -0.006752 0.011034 + 45 0.001684 -0.001843 -0.000072 -0.004153 0.000225 -0.001055 + 46 0.000282 -0.000875 -0.000127 -0.005439 -0.000453 0.001590 + 47 0.000083 -0.000320 -0.000056 -0.002147 0.000575 -0.000774 + 48 -0.002697 -0.001151 0.012558 -0.000438 0.000513 -0.004147 + 49 0.003389 0.001505 -0.017388 0.000567 -0.000662 0.004995 + 50 0.001269 0.000632 -0.007212 0.000202 -0.000185 0.001800 + 51 0.000607 0.000411 -0.003143 0.000046 0.000012 0.000829 + 52 -0.000206 -0.000139 0.001409 -0.000030 0.000030 -0.000300 + 53 -0.006909 -0.004076 0.018043 -0.000302 -0.000198 -0.010768 + 54 0.001716 -0.001977 0.067003 -0.000606 0.000246 0.007238 + 55 0.000388 -0.000228 0.010700 -0.000107 0.000041 0.001361 + 56 0.000800 -0.000875 0.030023 -0.000281 0.000130 0.003142 + 57 0.015956 0.024031 -0.418667 0.004530 -0.004188 -0.011309 + 58 -0.018545 -0.028006 0.489459 -0.005314 0.004887 0.013172 + 59 -0.006402 -0.009558 0.165622 -0.001796 0.001495 0.003921 + 60 -0.001818 -0.002485 0.040886 -0.000442 -0.000003 -0.000387 + 61 0.001447 0.001980 -0.032771 0.000354 -0.000084 0.000015 + 62 0.028903 0.038601 -0.612099 0.006540 0.001132 0.009922 + 63 -0.001137 -0.001047 0.016731 -0.000188 0.000461 0.001359 + 64 -0.000323 0.000226 -0.014924 0.000232 -0.000400 -0.001236 + 65 0.010886 0.011597 -0.266067 0.003485 -0.009941 -0.031487 + 66 -0.000227 0.003811 -0.082686 0.001060 0.005336 0.020338 + 67 0.000541 -0.004254 0.098052 -0.001286 -0.006281 -0.024016 + 68 -0.000578 -0.001923 0.035059 -0.000415 -0.001720 -0.006744 + 69 0.007696 0.003233 0.021901 -0.000722 0.000111 -0.000394 + 70 -0.004202 -0.001347 -0.014321 0.000387 0.000030 0.000614 + 71 -0.085927 -0.034555 -0.212729 0.007306 0.000549 0.009466 + 72 0.052958 0.041372 -0.099081 -0.003134 -0.003078 -0.009013 + 73 -0.059921 -0.046326 0.110070 0.003506 0.003365 0.009850 + 74 -0.014097 -0.011341 0.032029 0.000773 0.000838 0.002370 + 75 -0.032102 -0.017022 -0.008174 0.001740 -0.000698 -0.002151 + 76 0.024724 0.012572 0.006736 -0.001258 0.000557 0.002084 + 77 0.357388 0.182311 0.080963 -0.017950 0.006939 0.022958 + 78 0.061383 0.033164 -0.007004 -0.002910 0.000458 -0.001497 + 79 0.245143 0.135779 -0.033743 -0.012061 0.001633 -0.006504 + 80 -0.100983 -0.055582 0.011707 0.004962 -0.000857 0.001812 + 81 -0.003070 -0.001238 0.000357 0.000041 -0.000075 -0.000164 + 82 0.059042 0.043469 0.004468 -0.004746 -0.000609 -0.003974 + 83 0.356798 0.259551 0.027695 -0.028094 0.001050 -0.008527 + 84 0.028239 0.017951 0.000328 -0.001595 0.005740 0.018305 + 85 0.163851 0.098169 0.002733 -0.008075 0.034769 0.111435 + 86 -0.092280 -0.056204 -0.001713 0.004765 -0.017770 -0.056840 + 87 0.038338 0.038943 0.004312 -0.005112 -0.010671 -0.028156 + 88 0.236569 0.251816 0.027676 -0.033976 -0.067465 -0.177526 + 89 -0.128540 -0.136734 -0.014669 0.018386 0.033557 0.088638 + 90 -0.000322 -0.002293 -0.000114 0.000431 -0.000367 -0.000876 + 91 0.026261 0.029020 0.000353 -0.003465 0.018810 0.048782 + 92 0.167465 0.181732 0.005069 -0.022006 0.091530 0.238046 + 93 0.008311 0.026867 0.000138 -0.004031 0.018981 0.037057 + 94 0.081965 0.216496 0.001281 -0.030629 0.156559 0.305543 + 95 -0.050569 -0.133219 -0.001219 0.018961 -0.087971 -0.171916 + 96 0.000548 0.006882 0.000384 -0.001325 -0.003416 -0.006810 + 97 0.027846 0.069152 0.004538 -0.010851 -0.033955 -0.066576 + 98 0.128541 0.323470 0.019910 -0.050536 -0.133626 -0.263251 + 99 0.001025 0.006506 0.000267 -0.000971 0.007156 0.009397 + 100 -0.006941 0.051514 0.001730 -0.010639 0.059186 0.077538 + 101 -0.032655 0.255944 0.009175 -0.052852 0.244548 0.321575 + 102 -0.000844 0.027250 0.001511 -0.005509 -0.021022 -0.027306 + 103 -0.026979 0.257942 0.013677 -0.055883 -0.199179 -0.259054 + 104 0.016112 -0.153486 -0.008019 0.033152 0.108815 0.141761 + 105 -0.009087 0.010723 0.000295 -0.003627 -0.011516 -0.007178 + 106 -0.042980 0.065342 0.002017 -0.018274 -0.070910 -0.042863 + 107 -0.190926 0.288243 0.008722 -0.080447 -0.266030 -0.160843 + 108 -0.013699 0.017902 0.000359 -0.005353 0.021812 0.013866 + 109 -0.150491 0.227488 0.005020 -0.060452 0.267267 0.168349 + 110 0.095011 -0.143246 -0.003213 0.038175 -0.154652 -0.097726 + 111 -0.013888 0.013695 0.000403 -0.005728 -0.019074 0.001124 + 112 -0.214235 0.187746 0.005037 -0.094040 -0.276190 0.014877 + 113 0.131728 -0.115409 -0.003100 0.057610 0.155756 -0.008580 + 114 -0.009392 0.009687 0.000302 -0.003662 0.015205 -0.000497 + 115 -0.050244 0.043879 0.001228 -0.021579 0.084175 -0.002643 + 116 -0.232424 0.203091 0.005668 -0.099441 0.328715 -0.009948 + 117 -0.012859 0.006533 0.000046 -0.007148 -0.015486 0.009665 + 118 -0.062779 0.037136 0.000497 -0.029485 -0.080228 0.050845 + 119 -0.276382 0.162963 0.002186 -0.129229 -0.300228 0.191409 + 120 -0.012177 0.006234 0.000037 -0.006704 0.015465 -0.009328 + 121 -0.233504 0.139193 0.001768 -0.107113 0.277469 -0.168994 + 122 0.147214 -0.087546 -0.001109 0.067496 -0.160613 0.097789 + 123 -0.009533 0.004502 0.000023 -0.008310 0.014169 -0.015397 + 124 -0.036382 0.013206 -0.000210 -0.043683 0.070277 -0.076299 + 125 -0.164478 0.059954 -0.000947 -0.194915 0.268783 -0.292270 + 126 -0.008132 0.003959 0.000018 -0.006642 -0.011121 0.012518 + 127 -0.145528 0.051896 -0.001133 -0.174373 -0.229902 0.256879 + 128 0.090739 -0.032487 0.000685 0.107967 0.131237 -0.147107 + 129 -0.001806 -0.000416 -0.000106 -0.005516 0.006654 -0.009560 + 130 -0.068825 0.003458 -0.002806 -0.168850 0.156842 -0.222804 + 131 0.042967 -0.001929 0.001772 0.106239 -0.090499 0.128703 + 132 -0.003024 -0.000463 -0.000155 -0.008717 -0.009674 0.013831 + 133 -0.017584 0.000504 -0.000699 -0.043668 -0.047200 0.067487 + 134 -0.076733 0.001676 -0.003105 -0.193043 -0.176931 0.253900 + 135 0.004607 -0.005968 -0.000460 -0.019840 -0.001720 0.002952 + 136 0.145770 -0.171215 -0.012478 -0.517507 -0.046833 0.082096 + 137 -0.091380 0.107253 0.007809 0.324056 0.026620 -0.046973 + 138 0.007780 -0.009702 -0.000726 -0.031229 0.003039 -0.004734 + 139 0.037452 -0.044167 -0.003204 -0.134331 0.015332 -0.024203 + 140 0.166275 -0.195684 -0.014208 -0.594131 0.057403 -0.090278 + 141 0.000992 -0.000713 -0.000022 -0.000762 -0.000154 0.000087 + 142 0.008366 -0.004161 0.000654 0.021412 0.007819 -0.025451 + 143 -0.004971 0.002144 -0.000445 -0.015078 -0.004640 0.015450 + 144 -0.022357 0.024417 0.001046 0.055954 -0.002693 0.012772 + 145 -0.014152 0.015253 0.000671 0.034951 -0.001516 0.007427 + 146 -0.005621 0.006055 0.000263 0.013873 -0.000827 0.003106 + 147 0.001177 -0.000805 -0.000010 -0.000302 0.000197 -0.000627 + 148 0.002414 -0.001483 0.000146 0.004111 -0.000662 -0.001373 + 149 0.009651 -0.004738 0.000799 0.025044 -0.002039 -0.007865 + 132 133 134 135 136 137 + 0 -0.011683 -0.000214 -0.000080 -0.000548 -0.001259 -0.000576 + 1 -0.043646 -0.000832 0.001081 0.002618 0.004472 0.001553 + 2 0.022864 0.000456 0.000115 0.001507 0.003233 0.000994 + 3 0.000864 0.000034 0.002106 0.007198 0.013177 0.004494 + 4 0.001121 0.000006 -0.002371 -0.007979 -0.014635 -0.005047 + 5 -0.003913 -0.000151 -0.003608 -0.014446 -0.026202 -0.007747 + 6 -0.000201 -0.000092 -0.005097 -0.017172 -0.028284 -0.007983 + 7 0.000531 0.000116 0.005858 0.020105 0.033667 0.010005 + 8 0.006153 0.000226 0.006993 0.019858 0.029684 0.007102 + 9 0.001281 0.000052 0.002113 0.008833 0.019663 0.013279 + 10 -0.001406 -0.000054 -0.002230 -0.009244 -0.020815 -0.014415 + 11 -0.001820 -0.000137 -0.003652 -0.013486 -0.022017 -0.006913 + 12 -0.000002 0.000007 0.001058 0.002718 -0.000512 -0.007766 + 13 0.000080 -0.000011 0.002796 0.006514 -0.005651 -0.025841 + 14 0.000575 -0.000077 -0.005606 -0.013683 -0.005747 0.022910 + 15 -0.000020 -0.000059 -0.002788 -0.004128 -0.000267 0.004147 + 16 -0.000017 -0.000416 -0.016774 -0.022808 0.001722 0.024972 + 17 0.000135 0.000134 0.012806 0.023322 0.003723 -0.026249 + 18 0.000024 0.000092 0.003548 0.002617 -0.002226 -0.001317 + 19 0.000209 0.000374 0.015361 0.010732 -0.010376 -0.005107 + 20 0.000021 -0.001040 -0.038592 -0.027680 0.023000 0.012520 + 21 0.000019 -0.000104 -0.002024 0.000330 0.000988 -0.001381 + 22 0.000148 -0.000875 -0.015559 0.002901 0.007384 -0.011055 + 23 -0.000579 0.001109 0.028359 -0.007468 -0.014482 0.024464 + 24 -0.000030 0.000043 0.000020 -0.001369 0.000568 0.000663 + 25 -0.000285 0.000355 -0.000417 -0.013627 0.005926 0.006127 + 26 0.000789 -0.001041 -0.000504 0.032132 -0.014052 -0.014938 + 27 0.000008 -0.000048 0.000585 0.000289 -0.000430 0.000554 + 28 0.000229 -0.000617 0.012321 0.005471 -0.008577 0.011074 + 29 -0.000692 -0.000078 -0.028214 -0.012776 0.019639 -0.024754 + 30 -0.000004 0.000006 -0.000333 0.000185 -0.000026 -0.000187 + 31 -0.000072 -0.000288 -0.014079 0.009240 -0.001827 -0.007825 + 32 0.000167 0.000712 0.034384 -0.022569 0.004318 0.018991 + 33 -0.000002 -0.000080 0.000018 -0.000000 -0.000011 0.000029 + 34 -0.000183 -0.000931 0.003973 -0.011642 0.009052 -0.010059 + 35 0.000376 -0.001752 -0.009361 0.027431 -0.021409 0.023928 + 36 -0.000008 0.000064 -0.000164 0.000015 0.000038 -0.000151 + 37 0.000312 -0.000241 0.009605 -0.001068 -0.002365 0.008983 + 38 -0.000804 0.001080 -0.023414 0.002416 0.005823 -0.021908 + 39 0.000018 -0.000599 0.000417 -0.000348 0.000229 -0.000276 + 40 -0.000237 -0.004435 -0.014343 0.011927 -0.007912 0.009581 + 41 0.000759 -0.002292 0.035505 -0.029392 0.019427 -0.023422 + 42 0.000016 -0.001126 -0.000193 0.000218 -0.000181 0.000315 + 43 0.000049 0.002432 0.006450 -0.007262 0.005924 -0.010329 + 44 -0.000304 0.000861 -0.015782 0.017511 -0.014298 0.024882 + 45 -0.000645 0.034135 -0.000415 0.000133 -0.000062 0.000040 + 46 0.000646 -0.034625 -0.000426 0.000972 -0.000925 0.001916 + 47 0.000300 -0.014319 0.002216 -0.002702 0.002407 -0.004718 + 48 -0.364451 -0.006955 0.009582 0.023665 0.040700 0.014171 + 49 0.448068 0.008548 -0.012053 -0.029953 -0.051334 -0.017645 + 50 0.153669 0.002938 -0.003876 -0.009349 -0.015992 -0.005634 + 51 0.048076 0.000933 -0.000449 0.000072 0.000702 0.000142 + 52 -0.022342 -0.000429 0.000395 0.000452 0.000393 0.000105 + 53 -0.617670 -0.011953 0.005412 -0.003373 -0.015013 -0.004283 + 54 0.449312 0.008497 -0.007797 -0.016380 -0.025484 -0.007622 + 55 0.084986 0.001608 -0.001480 -0.003088 -0.004819 -0.001563 + 56 0.193552 0.003662 -0.003281 -0.006612 -0.009907 -0.002812 + 57 -0.000034 -0.000153 -0.024655 -0.081835 -0.148964 -0.051297 + 58 -0.002771 0.000132 0.028936 0.096137 0.174792 0.059658 + 59 -0.000068 0.000039 0.008261 0.027103 0.049580 0.017320 + 60 -0.003134 -0.000105 -0.001603 -0.006923 -0.012550 -0.003575 + 61 -0.000438 0.000021 0.000707 0.003535 0.006447 0.001586 + 62 0.045821 0.001794 0.036398 0.150213 0.271072 0.077296 + 63 0.002520 0.000081 0.002555 0.005756 0.007251 0.001240 + 64 -0.004282 -0.000111 -0.002225 -0.004882 -0.005532 -0.000103 + 65 -0.073726 -0.002351 -0.065388 -0.173396 -0.247707 -0.054747 + 66 0.001104 0.001086 0.058665 0.202696 0.339935 0.100572 + 67 -0.003604 -0.001329 -0.069241 -0.239442 -0.401337 -0.118086 + 68 0.000163 -0.000365 -0.019882 -0.069607 -0.117356 -0.034847 + 69 -0.000783 -0.000104 -0.002613 -0.009872 -0.014090 -0.001529 + 70 0.001061 0.000107 0.002411 0.007850 0.010211 0.000054 + 71 0.016601 0.001540 0.038909 0.138822 0.211391 0.047258 + 72 -0.015874 -0.000487 -0.022487 -0.096875 -0.224058 -0.158532 + 73 0.017803 0.000559 0.024411 0.104481 0.241318 0.171082 + 74 0.004272 0.000119 0.005668 0.024896 0.059305 0.043535 + 75 0.000481 -0.000095 -0.004685 -0.010457 -0.006712 0.011970 + 76 -0.000639 0.000082 0.005425 0.012615 0.005650 -0.019041 + 77 -0.007455 0.001008 0.055053 0.132838 0.087328 -0.160685 + 78 -0.000796 0.000007 -0.009746 -0.023206 0.015057 0.083105 + 79 -0.001511 0.000055 -0.039687 -0.092749 0.059780 0.328185 + 80 0.000472 -0.000057 0.013821 0.033018 -0.023838 -0.122720 + 81 0.000021 -0.000008 -0.000015 0.000279 -0.000495 -0.000602 + 82 -0.000220 0.000028 -0.013371 -0.028677 -0.007111 0.033038 + 83 -0.001570 0.000772 -0.050078 -0.131421 -0.048630 0.151503 + 84 0.000023 0.000824 0.035544 0.049932 -0.002039 -0.055462 + 85 0.000240 0.004963 0.217590 0.305737 -0.014024 -0.335262 + 86 0.000002 -0.002557 -0.110646 -0.154851 0.007876 0.169966 + 87 -0.000341 -0.001042 -0.041208 -0.028789 0.026583 0.013400 + 88 -0.002168 -0.006505 -0.258950 -0.181943 0.164407 0.085319 + 89 0.001160 0.003231 0.129927 0.091477 -0.083508 -0.042921 + 90 -0.000008 -0.000039 -0.001218 -0.001289 0.000503 0.001653 + 91 -0.000241 0.001934 0.069643 0.049537 -0.039587 -0.022246 + 92 -0.001377 0.009528 0.341350 0.244316 -0.194492 -0.108304 + 93 -0.000392 0.001516 0.029672 -0.005454 -0.014873 0.021295 + 94 -0.003241 0.012311 0.242418 -0.050450 -0.115710 0.180409 + 95 0.001783 -0.007018 -0.136752 0.028184 0.065499 -0.101774 + 96 0.000132 -0.000169 -0.005884 0.000329 0.003441 -0.003618 + 97 0.001261 -0.001786 -0.052660 0.015449 0.026899 -0.047044 + 98 0.005258 -0.006693 -0.209961 0.062780 0.109493 -0.192462 + 99 -0.000204 0.000253 0.000028 -0.007529 0.003835 0.002190 + 100 -0.001640 0.002210 0.001820 -0.062903 0.027247 0.028996 + 101 -0.006815 0.009287 0.008079 -0.262883 0.114576 0.121836 + 102 0.000543 -0.000694 0.000664 0.024246 -0.010946 -0.009841 + 103 0.005192 -0.006425 0.003129 0.228344 -0.098852 -0.103213 + 104 -0.002844 0.003485 -0.001975 -0.126256 0.054774 0.057129 + 105 0.000254 0.000206 0.009200 0.004998 -0.006830 0.007231 + 106 0.001535 0.000975 0.058781 0.026264 -0.039934 0.049669 + 107 0.005932 0.004536 0.223508 0.100959 -0.153470 0.190848 + 108 -0.000369 0.000551 -0.016939 -0.008427 0.012127 -0.014014 + 109 -0.004445 0.006146 -0.209318 -0.092818 0.143675 -0.182494 + 110 0.002552 -0.003797 0.121331 0.054014 -0.083740 0.106590 + 111 0.000085 0.000320 0.016746 -0.011315 0.002745 0.007932 + 112 0.001253 0.005452 0.243556 -0.158115 0.030592 0.132163 + 113 -0.000717 -0.003117 -0.138237 0.090079 -0.017537 -0.075487 + 114 -0.000058 -0.000308 -0.012779 0.008901 -0.002281 -0.005796 + 115 -0.000345 -0.001409 -0.071546 0.046277 -0.008665 -0.038319 + 116 -0.001341 -0.005435 -0.281197 0.183235 -0.034580 -0.152226 + 117 -0.000148 0.001333 0.004187 -0.011372 0.008544 -0.008471 + 118 -0.000775 0.005820 0.019704 -0.057090 0.044283 -0.049173 + 119 -0.002864 0.023998 0.074578 -0.216917 0.168790 -0.187911 + 120 0.000159 0.000370 -0.004264 0.011362 -0.008499 0.008361 + 121 0.002998 0.004295 -0.068247 0.198292 -0.153600 0.169958 + 122 -0.001742 -0.003109 0.039717 -0.115670 0.089738 -0.099405 + 123 0.000359 -0.000834 0.010321 -0.001812 -0.001651 0.007777 + 124 0.001726 -0.002090 0.049164 -0.004703 -0.012208 0.045002 + 125 0.006632 -0.008061 0.189586 -0.018611 -0.047085 0.174917 + 126 -0.000263 -0.000078 -0.008376 0.001660 0.001168 -0.006005 + 127 -0.005558 0.007456 -0.166173 0.017428 0.040890 -0.153020 + 128 0.003173 -0.004246 0.095497 -0.010213 -0.023477 0.088318 + 129 0.000171 0.003090 0.010687 -0.008646 0.005523 -0.006059 + 130 0.004687 0.039422 0.251174 -0.206844 0.136370 -0.164020 + 131 -0.002683 -0.024535 -0.145459 0.120153 -0.079316 0.095495 + 132 -0.000391 0.004207 -0.015760 0.012766 -0.008225 0.009282 + 133 -0.001736 0.012181 -0.076074 0.062168 -0.040796 0.048841 + 134 -0.006593 0.051493 -0.287487 0.236063 -0.155192 0.186037 + 135 -0.000085 0.001017 -0.004062 0.004332 -0.003462 0.005951 + 136 -0.001433 -0.019615 -0.114416 0.126799 -0.102873 0.177845 + 137 0.000817 0.010602 0.065659 -0.073068 0.059390 -0.102935 + 138 0.000117 0.000772 0.006541 -0.007017 0.005652 -0.009736 + 139 0.000778 -0.005730 0.034534 -0.037608 0.030454 -0.052380 + 140 0.002881 -0.019286 0.129488 -0.141892 0.115313 -0.199223 + 141 -0.000115 0.005821 -0.000366 0.000209 -0.000087 -0.000071 + 142 -0.009620 0.520746 0.009122 -0.018015 0.016836 -0.034190 + 143 0.006024 -0.325130 -0.004953 0.010362 -0.009744 0.019957 + 144 0.007930 -0.419610 0.005390 -0.002040 0.001110 -0.001173 + 145 0.004643 -0.245297 0.003095 -0.001002 0.000433 -0.000175 + 146 0.001827 -0.096856 0.001325 -0.000878 0.000739 -0.001445 + 147 -0.000323 0.017179 -0.000234 0.000302 -0.000341 0.000862 + 148 -0.002578 0.132803 -0.006238 0.006428 -0.005497 0.010351 + 149 -0.011430 0.590880 -0.024821 0.025087 -0.021425 0.040540 + 138 139 140 141 142 143 + 0 0.000448 0.005931 0.002547 0.000922 0.000599 -0.009659 + 1 -0.000557 -0.007711 -0.003047 -0.000887 -0.000420 0.010847 + 2 -0.001548 -0.011833 -0.004421 -0.001166 -0.000438 0.016834 + 3 -0.002507 -0.025763 -0.009615 -0.002401 -0.001024 0.019217 + 4 0.002774 0.029099 0.010909 0.002740 0.001165 -0.021881 + 5 0.006300 0.047732 0.016518 0.003400 0.000998 -0.033124 + 6 0.000954 0.003529 -0.001762 -0.002610 -0.002187 0.029661 + 7 -0.000584 -0.004085 0.001909 0.003004 0.002563 -0.034994 + 8 -0.001311 -0.002191 0.001872 0.001937 0.001033 -0.041772 + 9 0.013272 0.029473 0.008191 0.001746 0.001454 0.023597 + 10 -0.014539 -0.030907 -0.008185 -0.001524 -0.001273 -0.024516 + 11 -0.004830 -0.034667 -0.016152 -0.006897 -0.005834 -0.032933 + 12 -0.010779 -0.001291 0.006857 0.005954 0.005497 0.002145 + 13 -0.034065 -0.008731 0.018249 0.016436 0.015008 0.003090 + 14 0.034291 -0.003904 -0.027372 -0.022733 -0.021322 -0.013230 + 15 0.002643 -0.002158 -0.000188 0.001991 0.003090 -0.000441 + 16 0.015285 -0.011071 -0.000564 0.011036 0.016767 -0.003064 + 17 -0.020044 0.010808 0.001693 -0.013508 -0.022460 -0.001037 + 18 0.002347 0.000294 -0.002821 -0.001544 0.000245 0.000009 + 19 0.011235 0.000631 -0.013097 -0.006835 0.001515 -0.000093 + 20 -0.025976 -0.004942 0.029188 0.016447 -0.001769 -0.001695 + 21 -0.000572 0.000859 -0.001419 -0.002089 -0.001175 0.000027 + 22 -0.004424 0.006657 -0.011145 -0.016289 -0.009133 0.000257 + 23 0.010238 -0.014878 0.023368 0.035353 0.020444 -0.001174 + 24 -0.001201 0.000113 0.000569 -0.001024 -0.001406 0.000007 + 25 -0.012296 0.001259 0.005572 -0.010375 -0.014152 0.000110 + 26 0.028699 -0.003415 -0.013424 0.024206 0.033254 -0.000628 + 27 0.000064 -0.000283 0.000738 0.000118 -0.000695 -0.000008 + 28 0.000896 -0.005674 0.015044 0.002346 -0.014303 -0.000183 + 29 -0.002149 0.012958 -0.034537 -0.005611 0.033020 0.000324 + 30 0.000265 -0.000098 0.000099 0.000286 -0.000166 -0.000015 + 31 0.012018 -0.004296 0.004573 0.012757 -0.007151 -0.000570 + 32 -0.029197 0.010134 -0.010877 -0.030686 0.017068 0.001215 + 33 -0.000011 -0.000004 0.000019 -0.000029 -0.000004 0.000004 + 34 0.002581 0.002795 -0.010937 0.013637 0.002381 -0.000831 + 35 -0.006059 -0.006728 0.026141 -0.032469 -0.005758 0.001949 + 36 0.000191 -0.000096 0.000199 -0.000040 -0.000181 0.000014 + 37 -0.011452 0.005616 -0.012124 0.002816 0.010815 -0.000934 + 38 0.027724 -0.013662 0.029301 -0.006735 -0.026141 0.002183 + 39 0.000173 -0.000027 -0.000016 0.000257 -0.000394 0.000025 + 40 -0.005868 0.000830 0.000831 -0.009448 0.014323 -0.000804 + 41 0.014338 -0.002052 -0.001970 0.022911 -0.034723 0.001941 + 42 -0.000329 0.000172 -0.000434 0.000497 -0.000422 0.000020 + 43 0.010772 -0.005700 0.014243 -0.016373 0.013973 -0.000636 + 44 -0.025988 0.013692 -0.034319 0.039470 -0.033699 0.001504 + 45 -0.000018 -0.000001 0.000017 -0.000060 0.000077 0.000013 + 46 -0.002275 0.001422 -0.003832 0.005568 -0.006044 0.000343 + 47 0.005595 -0.003403 0.009268 -0.013398 0.014495 -0.000729 + 48 -0.005674 -0.075574 -0.030068 -0.008993 -0.004521 0.106040 + 49 0.007184 0.092888 0.036693 0.010833 0.005407 -0.127626 + 50 0.001984 0.028616 0.011463 0.003460 0.001764 -0.040476 + 51 -0.001091 -0.006962 -0.002583 -0.000698 -0.000293 0.009579 + 52 0.000390 0.002261 0.000820 0.000187 0.000027 -0.004213 + 53 0.016766 0.115933 0.043566 0.011889 0.004973 -0.165991 + 54 0.000688 0.009748 0.001724 -0.001412 -0.002418 -0.000724 + 55 -0.000338 -0.000782 -0.000690 -0.000600 -0.000658 0.003901 + 56 -0.000097 -0.000282 -0.001062 -0.001148 -0.001280 0.006149 + 57 0.026719 0.287009 0.107961 0.027492 0.012076 -0.218758 + 58 -0.032370 -0.338141 -0.126551 -0.031825 -0.013773 0.250162 + 59 -0.009023 -0.098739 -0.037341 -0.009595 -0.004258 0.074088 + 60 0.003082 0.021982 0.007483 0.001514 0.000508 -0.011286 + 61 -0.002140 -0.012296 -0.003899 -0.000568 0.000061 0.010252 + 62 -0.066888 -0.475619 -0.160853 -0.030781 -0.007213 0.322242 + 63 -0.000393 -0.001964 -0.000855 -0.000720 -0.001164 -0.016481 + 64 0.000970 -0.002555 -0.001895 -0.000816 -0.000304 0.012116 + 65 0.010727 0.012755 -0.013872 -0.011292 -0.002060 0.379179 + 66 -0.006901 -0.040351 0.020765 0.031605 0.027323 -0.338232 + 67 0.009618 0.052350 -0.023111 -0.037001 -0.032005 0.400919 + 68 0.002664 0.015157 -0.006996 -0.011169 -0.009836 0.116744 + 69 0.000312 -0.023203 -0.012501 -0.005420 -0.004189 -0.026211 + 70 -0.001599 0.017119 0.010350 0.005209 0.004438 0.015089 + 71 0.021984 0.329273 0.168138 0.076852 0.065580 0.323572 + 72 -0.158947 -0.327458 -0.085011 -0.015390 -0.012965 -0.254126 + 73 0.172110 0.353614 0.091116 0.015907 0.013348 0.279922 + 74 0.044097 0.087850 0.022016 0.003673 0.003204 0.067736 + 75 0.019049 -0.005588 -0.017965 -0.015328 -0.015440 -0.008901 + 76 -0.027983 0.005018 0.022984 0.018799 0.017899 0.013093 + 77 -0.255406 0.078110 0.236205 0.190297 0.180080 0.138306 + 78 0.110288 0.022952 -0.061912 -0.054159 -0.048814 -0.014005 + 79 0.434798 0.093485 -0.243393 -0.216033 -0.198260 -0.053636 + 80 -0.162584 -0.036311 0.090294 0.080248 0.073348 0.019550 + 81 0.000830 -0.000890 -0.002891 -0.002912 -0.002212 -0.002460 + 82 0.027362 -0.011467 -0.002142 0.017881 0.030635 0.005000 + 83 0.136367 -0.053624 -0.015236 0.085086 0.150932 0.030879 + 84 -0.036927 0.023564 0.004290 -0.021968 -0.036242 0.006292 + 85 -0.211883 0.146667 0.010696 -0.148289 -0.229052 0.034642 + 86 0.106699 -0.074890 -0.004916 0.075639 0.116228 -0.018588 + 87 -0.027779 -0.001505 0.030994 0.014182 -0.006403 -0.000171 + 88 -0.176811 -0.018282 0.204430 0.110217 -0.018931 -0.002376 + 89 0.090347 0.008703 -0.104350 -0.055751 0.010232 0.000911 + 90 0.000179 -0.000685 0.002166 0.003540 0.003046 0.000661 + 91 0.043662 0.009998 -0.048740 -0.028441 0.001633 0.003932 + 92 0.219265 0.050789 -0.242283 -0.139880 0.009691 0.019973 + 93 0.010800 -0.013224 0.019201 0.032141 0.020959 -0.000730 + 94 0.073066 -0.107092 0.175870 0.259035 0.146623 -0.005585 + 95 -0.041320 0.060594 -0.099626 -0.146696 -0.082950 0.003013 + 96 -0.003759 0.002422 -0.002093 -0.006887 -0.006578 -0.000067 + 97 -0.019355 0.028403 -0.043726 -0.066378 -0.038670 0.002650 + 98 -0.080985 0.117022 -0.178457 -0.273230 -0.160221 0.011085 + 99 -0.007050 0.002094 0.000303 -0.008230 -0.006681 0.000385 + 100 -0.054642 0.006580 0.025844 -0.045425 -0.063340 0.001351 + 101 -0.230732 0.028571 0.108320 -0.192857 -0.266076 0.005924 + 102 0.021535 -0.003332 -0.006904 0.020409 0.023351 -0.000334 + 103 0.201148 -0.021534 -0.092124 0.168648 0.231727 -0.002607 + 104 -0.111903 0.012013 0.050997 -0.093997 -0.128454 0.001395 + 105 0.002672 -0.004830 0.011088 0.005502 -0.009454 -0.000291 + 106 0.004152 -0.025672 0.068638 0.010910 -0.066197 -0.000588 + 107 0.016862 -0.099596 0.265847 0.043658 -0.254657 -0.002202 + 108 -0.003242 0.008206 -0.020090 -0.006881 0.017868 0.000374 + 109 -0.014920 0.093295 -0.247269 -0.038776 0.235571 0.002809 + 110 0.008847 -0.054675 0.144795 0.022927 -0.137524 -0.001672 + 111 -0.013723 0.005707 -0.008095 -0.012811 0.011343 0.000493 + 112 -0.201923 0.070976 -0.075529 -0.212216 0.118674 0.009133 + 113 0.115648 -0.040800 0.043568 0.121448 -0.068110 -0.005231 + 114 0.010520 -0.004471 0.006845 0.009331 -0.009317 -0.000266 + 115 0.058303 -0.019901 0.021185 0.060803 -0.033567 -0.002372 + 116 0.232833 -0.079725 0.085534 0.242223 -0.134398 -0.009299 + 117 0.000448 0.003712 -0.012327 0.011206 0.005878 -0.000861 + 118 0.012455 0.013576 -0.052712 0.065700 0.011483 -0.003957 + 119 0.047230 0.052524 -0.203263 0.251882 0.044876 -0.015050 + 120 -0.000430 -0.003668 0.012161 -0.011008 -0.005810 0.000851 + 121 -0.043219 -0.046831 0.182642 -0.227232 -0.039763 0.013841 + 122 0.025191 0.027553 -0.107342 0.133182 0.023537 -0.008100 + 123 -0.010600 0.005749 -0.013224 0.006302 0.008286 -0.000880 + 124 -0.056294 0.027565 -0.058853 0.013314 0.052886 -0.004387 + 125 -0.219579 0.107868 -0.230506 0.052727 0.205379 -0.017009 + 126 0.008411 -0.004641 0.010920 -0.005798 -0.006247 0.000744 + 127 0.193200 -0.094471 0.203075 -0.046891 -0.181261 0.015496 + 128 -0.111793 0.054748 -0.117812 0.027429 0.104603 -0.008959 + 129 0.002872 0.000280 -0.002851 0.008482 -0.009548 0.000446 + 130 0.100297 -0.014524 -0.012684 0.157186 -0.239884 0.013502 + 131 -0.058326 0.008305 0.007928 -0.092468 0.140327 -0.007868 + 132 -0.004845 0.000011 0.003070 -0.011492 0.014136 -0.000700 + 133 -0.029902 0.004473 0.003285 -0.045845 0.070518 -0.003963 + 134 -0.113661 0.016578 0.014233 -0.177560 0.270454 -0.015074 + 135 -0.006271 0.003447 -0.008915 0.011628 -0.011559 0.000580 + 136 -0.184393 0.096882 -0.241862 0.277332 -0.237112 0.010743 + 137 0.106938 -0.056280 0.140544 -0.161191 0.137652 -0.006237 + 138 0.010219 -0.005500 0.014085 -0.017570 0.016641 -0.000791 + 139 0.054221 -0.028323 0.070850 -0.081265 0.069625 -0.003089 + 140 0.206986 -0.108371 0.271333 -0.311255 0.266005 -0.011772 + 141 0.000320 -0.000327 0.001043 -0.001958 0.002343 -0.000123 + 142 0.040291 -0.024656 0.066321 -0.095006 0.101963 -0.005458 + 143 -0.023650 0.014556 -0.039225 0.056488 -0.060799 0.003279 + 144 0.001073 -0.000495 0.001203 -0.001321 0.001295 -0.000219 + 145 -0.000052 0.000153 -0.000529 0.001042 -0.001178 -0.000028 + 146 0.001814 -0.001145 0.003139 -0.004534 0.004807 -0.000273 + 147 -0.001247 0.000875 -0.002539 0.004086 -0.004623 0.000241 + 148 -0.012005 0.007090 -0.019168 0.027022 -0.028776 0.001424 + 149 -0.047437 0.028209 -0.076574 0.108914 -0.116550 0.005783 + 144 145 146 147 148 149 + 0 -0.001346 -0.001014 0.005655 0.030658 0.080725 -0.000788 + 1 0.001117 0.000529 -0.007701 -0.041538 -0.010493 0.000117 + 2 0.001490 0.000551 -0.012879 -0.069335 0.042666 -0.000371 + 3 0.002076 0.001099 0.002108 0.011374 0.004283 -0.000048 + 4 -0.002356 -0.001245 -0.002379 -0.012841 -0.004796 0.000054 + 5 -0.002734 -0.000964 -0.003919 -0.021142 0.003007 -0.000015 + 6 0.004461 0.003189 0.000845 0.004556 0.000494 -0.000012 + 7 -0.005285 -0.003816 -0.000989 -0.005344 -0.001005 0.000020 + 8 -0.003853 -0.001774 -0.001290 -0.006991 -0.000335 0.000016 + 9 0.000333 -0.000711 0.000284 0.001540 0.000356 -0.000013 + 10 -0.000564 0.000526 -0.000293 -0.001596 -0.000497 0.000014 + 11 0.003247 0.004736 -0.000421 -0.002314 0.000160 0.000006 + 12 -0.005492 -0.005681 0.000001 0.000040 -0.000083 0.000004 + 13 -0.015064 -0.015355 -0.000020 -0.000011 -0.000214 0.000007 + 14 0.021237 0.022376 -0.000056 -0.000440 0.000144 0.000005 + 15 -0.004111 -0.004622 -0.000020 -0.000079 -0.000056 0.000006 + 16 -0.022157 -0.024747 -0.000142 -0.000608 -0.000360 0.000003 + 17 0.030638 0.035302 0.000082 0.000185 0.000358 -0.000003 + 18 -0.002103 -0.003352 -0.000010 -0.000022 -0.000022 0.000006 + 19 -0.010182 -0.015957 -0.000049 -0.000098 -0.000118 0.000016 + 20 0.020500 0.033229 0.000062 -0.000012 0.000122 0.000009 + 21 -0.000506 -0.001935 -0.000006 -0.000003 -0.000002 0.000006 + 22 -0.004022 -0.015187 -0.000054 -0.000044 -0.000056 0.000001 + 23 0.007811 0.032182 0.000089 -0.000071 0.000098 0.000004 + 24 0.000266 -0.001279 -0.000007 -0.000000 -0.000000 0.000008 + 25 0.002730 -0.012679 -0.000069 -0.000003 -0.000038 0.000035 + 26 -0.006701 0.029336 0.000143 -0.000074 0.000035 0.000021 + 27 0.000421 -0.000577 -0.000005 0.000003 0.000005 0.000008 + 28 0.008718 -0.011704 -0.000112 0.000015 -0.000012 -0.000003 + 29 -0.020400 0.026928 0.000254 -0.000095 0.000036 0.000007 + 30 0.000283 -0.000230 -0.000005 0.000002 0.000004 0.000017 + 31 0.012474 -0.009715 -0.000208 0.000033 -0.000015 0.000088 + 32 -0.029965 0.023198 0.000482 -0.000117 0.000013 0.000050 + 33 -0.000031 0.000011 0.000001 0.000003 0.000005 0.000014 + 34 0.014832 -0.008219 -0.000457 0.000087 -0.000003 -0.000000 + 35 -0.035457 0.019550 0.001096 -0.000231 0.000018 0.000028 + 36 -0.000230 0.000095 0.000020 -0.000002 0.000004 -0.000014 + 37 0.014200 -0.006261 -0.001170 0.000216 -0.000002 0.000450 + 38 -0.034293 0.015085 0.002775 -0.000527 0.000008 0.000257 + 39 -0.000313 0.000112 0.000102 -0.000015 0.000003 -0.000227 + 40 0.011369 -0.004261 -0.003408 0.000638 0.000004 0.000406 + 41 -0.027566 0.010293 0.008238 -0.001542 0.000016 0.000404 + 42 -0.000249 0.000076 0.000312 -0.000055 0.000011 0.000704 + 43 0.008253 -0.002687 -0.010820 0.002012 0.000055 0.006125 + 44 -0.019933 0.006480 0.025426 -0.004714 0.000039 0.003212 + 45 0.000068 -0.000025 -0.000777 0.000190 0.000588 0.060742 + 46 -0.004505 0.001761 -0.034804 0.006507 0.000602 0.062938 + 47 0.010802 -0.004234 0.079133 -0.014656 0.000300 0.028088 + 48 0.011592 0.006178 -0.071859 -0.387658 -0.228428 0.002437 + 49 -0.013921 -0.007417 0.089971 0.485405 0.304178 -0.003225 + 50 -0.004469 -0.002406 0.027193 0.146711 0.110469 -0.001153 + 51 0.000910 0.000390 -0.008836 -0.047539 0.041191 -0.000360 + 52 -0.000298 -0.000094 0.001456 0.007791 -0.010833 0.000092 + 53 -0.015651 -0.007006 0.124855 0.672470 -0.297283 0.002434 + 54 0.003686 0.005614 0.012867 0.067630 -0.777168 0.007474 + 55 0.001197 0.001406 0.000754 0.003688 -0.163256 0.001565 + 56 0.002225 0.002701 0.002179 0.011018 -0.325468 0.003132 + 57 -0.024209 -0.013269 -0.022624 -0.122037 -0.045087 0.000590 + 58 0.027462 0.014872 0.026943 0.145322 0.054173 -0.000704 + 59 0.008333 0.004629 0.007991 0.043136 0.016486 -0.000215 + 60 -0.001064 -0.000452 -0.002044 -0.011038 0.002969 -0.000015 + 61 0.000481 -0.000093 0.000873 0.004739 -0.001206 0.000002 + 62 0.023902 0.006392 0.037560 0.202870 -0.045361 0.000277 + 63 0.000289 0.001292 -0.000075 -0.000448 -0.000839 0.000016 + 64 0.000975 0.000262 0.000697 0.003751 -0.001239 0.000004 + 65 0.026416 0.006611 0.012189 0.066344 -0.002553 -0.000104 + 66 -0.053771 -0.039668 -0.009989 -0.053785 -0.012255 0.000276 + 67 0.063315 0.046546 0.011099 0.059757 0.011479 -0.000297 + 68 0.019129 0.014405 0.003186 0.017122 0.003808 -0.000092 + 69 0.001733 0.002677 -0.000499 -0.002764 0.000652 0.000002 + 70 -0.003267 -0.004007 0.000003 0.000104 0.000066 -0.000004 + 71 -0.040418 -0.055411 0.004359 0.024451 -0.003361 -0.000050 + 72 -0.006033 0.005212 -0.003036 -0.016495 -0.004725 0.000219 + 73 0.007624 -0.004737 0.003672 0.019919 0.006216 -0.000243 + 74 0.001776 -0.001245 0.000771 0.004234 0.001414 -0.000061 + 75 0.016576 0.018170 0.000031 0.000019 0.000038 0.000012 + 76 -0.018065 -0.019412 0.000099 0.000662 -0.000220 -0.000008 + 77 -0.179134 -0.191224 0.000770 0.005709 -0.000897 -0.000098 + 78 0.048039 0.048711 0.000020 -0.000228 0.000953 -0.000022 + 79 0.199332 0.204675 0.000161 -0.000527 0.003088 -0.000091 + 80 -0.073385 -0.075046 -0.000057 0.000242 -0.001100 0.000034 + 81 0.000749 -0.000354 -0.000051 -0.000255 0.000001 0.000005 + 82 -0.042347 -0.049575 -0.000065 0.000077 -0.000424 0.000001 + 83 -0.210722 -0.248100 -0.000099 0.001492 -0.001821 -0.000009 + 84 0.050288 0.057791 0.000307 0.001259 0.000688 -0.000006 + 85 0.305076 0.343037 0.001739 0.007143 0.004617 -0.000060 + 86 -0.154348 -0.173115 -0.000921 -0.003872 -0.002373 0.000033 + 87 0.026313 0.038768 0.000114 0.000251 0.000326 -0.000015 + 88 0.153914 0.245177 0.000682 0.001097 0.001622 -0.000113 + 89 -0.078709 -0.124634 -0.000349 -0.000565 -0.000836 0.000065 + 90 -0.000833 0.001564 0.000024 0.000068 -0.000004 0.000007 + 91 -0.033139 -0.055141 -0.000084 0.000144 -0.000163 -0.000024 + 92 -0.163660 -0.269642 -0.000384 0.000869 -0.000681 -0.000148 + 93 0.004624 0.028599 0.000102 -0.000005 0.000070 0.000003 + 94 0.062456 0.241570 0.000767 0.000263 0.000850 0.000001 + 95 -0.035208 -0.136096 -0.000434 -0.000217 -0.000477 0.000009 + 96 0.000985 -0.005972 -0.000037 -0.000003 -0.000008 0.000001 + 97 -0.014583 -0.061127 -0.000164 0.000202 -0.000175 -0.000004 + 98 -0.057651 -0.247727 -0.000610 0.000931 -0.000626 -0.000049 + 99 -0.001050 -0.007231 0.000002 0.000032 -0.000006 0.000002 + 100 0.013280 -0.056179 -0.000276 0.000168 -0.000047 -0.000062 + 101 0.054734 -0.234285 -0.001092 0.000813 -0.000188 -0.000322 + 102 -0.001961 0.022701 0.000087 0.000005 0.000076 -0.000015 + 103 -0.045664 0.208111 0.001075 -0.000190 0.000502 -0.000217 + 104 0.025016 -0.114962 -0.000584 0.000106 -0.000288 0.000138 + 105 0.009009 -0.008293 -0.000156 0.000043 -0.000005 -0.000013 + 106 0.041065 -0.054600 -0.000526 0.000219 -0.000074 -0.000006 + 107 0.158476 -0.208447 -0.001939 0.000822 -0.000240 -0.000085 + 108 -0.014115 0.015069 0.000219 -0.000048 0.000014 -0.000004 + 109 -0.144484 0.193642 0.001828 -0.000405 0.000240 0.000032 + 110 0.084333 -0.112657 -0.001049 0.000195 -0.000131 0.000001 + 111 -0.012901 0.012014 0.000069 -0.000012 0.000023 -0.000006 + 112 -0.208762 0.162554 0.003514 -0.000701 0.000203 -0.000580 + 113 0.118918 -0.092569 -0.001941 0.000397 -0.000126 0.000370 + 114 0.009442 -0.009201 -0.000005 0.000024 -0.000000 0.000005 + 115 0.060058 -0.046505 -0.001034 0.000260 -0.000013 -0.000184 + 116 0.237384 -0.183608 -0.003860 0.001073 -0.000075 -0.000849 + 117 0.014533 -0.006938 -0.000937 0.000187 -0.000004 -0.000168 + 118 0.072595 -0.040268 -0.002408 0.000522 -0.000041 -0.000120 + 119 0.276562 -0.152591 -0.008840 0.001886 -0.000127 -0.000640 + 120 -0.014220 0.006764 0.000926 -0.000173 0.000006 -0.000124 + 121 -0.248762 0.138003 0.007990 -0.001547 0.000093 -0.000201 + 122 0.145301 -0.080413 -0.004579 0.000862 -0.000043 0.000176 + 123 0.014786 -0.007162 0.000088 -0.000002 0.000006 0.000341 + 124 0.069632 -0.030728 -0.006309 0.001205 -0.000016 -0.001389 + 125 0.270047 -0.118844 -0.022893 0.004449 -0.000094 -0.005468 + 126 -0.012129 0.006011 -0.000323 0.000061 0.000014 0.000371 + 127 -0.238727 0.105372 0.020830 -0.003892 0.000073 -0.004002 + 128 0.137705 -0.060707 -0.011546 0.002174 -0.000051 0.002352 + 129 -0.005899 0.001843 0.005028 -0.000932 -0.000011 -0.001857 + 130 -0.191428 0.071876 0.057941 -0.010785 0.000001 -0.005872 + 131 0.111485 -0.041763 -0.033463 0.006211 0.000013 0.003796 + 132 0.009560 -0.003216 -0.006041 0.001128 -0.000024 -0.002289 + 133 0.056644 -0.021282 -0.017306 0.003258 -0.000052 -0.002314 + 134 0.215584 -0.080631 -0.064594 0.012099 -0.000183 -0.009912 + 135 -0.007870 0.002796 0.005005 -0.000927 -0.000002 -0.001020 + 136 -0.140600 0.045850 0.175972 -0.032663 -0.000348 -0.047309 + 137 0.081459 -0.026504 -0.103022 0.019144 0.000199 0.028172 + 138 0.010895 -0.003783 -0.008647 0.001610 -0.000023 -0.002414 + 139 0.041468 -0.013557 -0.049951 0.009271 -0.000161 -0.015543 + 140 0.157819 -0.051349 -0.193756 0.036010 -0.000682 -0.062069 + 141 0.001763 -0.000660 0.000860 -0.000148 0.000116 0.011631 + 142 0.075756 -0.029565 0.571745 -0.106225 -0.002493 -0.273365 + 143 -0.045240 0.017640 -0.337221 0.062656 0.001685 0.182352 + 144 0.000854 -0.000403 0.021723 -0.004523 -0.007083 -0.739440 + 145 -0.000888 0.000292 0.005020 -0.001202 -0.003947 -0.411782 + 146 0.003432 -0.001309 0.021647 -0.004116 -0.001548 -0.161649 + 147 -0.003451 0.001316 -0.013572 0.002524 0.000040 0.004525 + 148 -0.021292 0.008352 -0.159901 0.029624 -0.000762 -0.071291 + 149 -0.086487 0.033887 -0.631663 0.116887 -0.003731 -0.358305 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 7: 16.27 0.000000 0.00 0.000001 (-0.000816 0.000497 -0.000575) + 8: 25.64 0.000000 0.00 0.000003 (-0.000077 0.001287 -0.001117) + 9: 39.59 0.000000 0.00 0.000002 (-0.001368 0.000164 -0.000592) + 10: 50.28 0.000000 0.00 0.000001 ( 0.000706 -0.000023 -0.000111) + 11: 52.63 0.000001 0.00 0.000006 ( 0.000686 0.000630 -0.002225) + 12: 66.15 0.000001 0.00 0.000003 ( 0.001553 0.000555 0.000402) + 13: 89.35 0.000000 0.00 0.000000 (-0.000001 0.000586 0.000057) + 14: 94.27 0.000001 0.00 0.000002 (-0.001122 -0.000710 -0.000649) + 15: 102.74 0.000001 0.00 0.000002 ( 0.000474 0.000979 -0.000914) + 16: 121.39 0.000001 0.01 0.000003 (-0.000433 0.001170 0.001214) + 17: 131.04 0.000001 0.00 0.000002 (-0.000784 0.000960 -0.000114) + 18: 138.98 0.000000 0.00 0.000000 (-0.000253 0.000169 -0.000188) + 19: 155.81 0.000000 0.00 0.000000 (-0.000162 0.000224 0.000201) + 20: 162.43 0.000001 0.00 0.000002 ( 0.000511 0.000806 0.000830) + 21: 167.80 0.000000 0.00 0.000001 (-0.000928 -0.000027 0.000069) + 22: 168.41 0.000001 0.01 0.000002 ( 0.001300 -0.000852 0.000110) + 23: 208.48 0.000003 0.01 0.000004 (-0.001799 -0.000322 -0.000764) + 24: 242.09 0.000001 0.01 0.000002 (-0.001311 -0.000025 -0.000278) + 25: 255.16 0.000002 0.01 0.000002 (-0.001372 -0.000036 0.000113) + 26: 263.76 0.000000 0.00 0.000000 ( 0.000261 0.000071 -0.000329) + 27: 287.41 0.000011 0.05 0.000011 ( 0.003065 -0.001441 -0.000043) + 28: 336.12 0.000003 0.02 0.000003 ( 0.000317 -0.001621 -0.000639) + 29: 390.57 0.000007 0.04 0.000006 ( 0.002198 0.000871 -0.000024) + 30: 403.27 0.000006 0.03 0.000004 (-0.002084 -0.000019 -0.000370) + 31: 436.59 0.000007 0.03 0.000005 ( 0.001992 0.000801 0.000290) + 32: 487.40 0.000001 0.00 0.000001 ( 0.000531 0.000451 0.000384) + 33: 510.61 0.000005 0.03 0.000003 (-0.000596 -0.001512 -0.000668) + 34: 542.11 0.000019 0.10 0.000011 ( 0.003128 0.000407 0.001000) + 35: 730.20 0.001349 6.82 0.000576 (-0.000522 -0.009043 0.022233) + 36: 730.58 0.000079 0.40 0.000034 ( 0.004361 -0.000880 -0.003755) + 37: 732.50 0.000838 4.24 0.000357 (-0.007414 -0.001038 0.017352) + 38: 737.04 0.000278 1.40 0.000118 (-0.006231 0.008785 -0.001259) + 39: 745.58 0.000094 0.48 0.000039 ( 0.000756 -0.005481 -0.002966) + 40: 762.99 0.000119 0.60 0.000049 (-0.002681 -0.005273 0.003681) + 41: 787.24 0.000097 0.49 0.000038 (-0.005179 -0.000354 -0.003390) + 42: 808.06 0.000008 0.04 0.000003 ( 0.000811 -0.001484 0.000421) + 43: 845.48 0.000099 0.50 0.000037 (-0.001443 -0.003018 0.005044) + 44: 889.76 0.000006 0.03 0.000002 ( 0.000344 0.001186 0.000796) + 45: 909.71 0.000572 2.89 0.000196 (-0.013851 -0.002070 -0.000200) + 46: 911.43 0.000078 0.40 0.000027 ( 0.000950 -0.004519 -0.002351) + 47: 920.32 0.000308 1.56 0.000104 (-0.007881 -0.004118 -0.005032) + 48: 945.29 0.000298 1.51 0.000098 ( 0.009004 0.003883 -0.001532) + 49: 977.07 0.000032 0.16 0.000010 ( 0.002740 -0.001624 0.000238) + 50: 1008.49 0.000020 0.10 0.000006 ( 0.000804 -0.001140 -0.002047) + 51: 1011.17 0.000025 0.13 0.000008 (-0.002758 -0.000304 0.000002) + 52: 1022.54 0.000071 0.36 0.000022 (-0.004288 -0.001255 -0.001275) + 53: 1036.38 0.000016 0.08 0.000005 ( 0.001851 0.001226 0.000035) + 54: 1046.72 0.000006 0.03 0.000002 ( 0.000185 0.001295 -0.000226) + 55: 1059.60 0.000045 0.23 0.000013 (-0.002581 -0.001892 0.001759) + 56: 1063.73 0.000026 0.13 0.000008 (-0.000171 0.002752 0.000366) + 57: 1076.99 0.000038 0.19 0.000011 ( 0.000523 0.002462 -0.002132) + 58: 1082.50 0.000039 0.20 0.000011 (-0.002934 -0.000848 -0.001404) + 59: 1089.15 0.000018 0.09 0.000005 ( 0.001122 -0.001563 0.001237) + 60: 1093.37 0.000038 0.19 0.000011 ( 0.002246 -0.002406 -0.000182) + 61: 1094.52 0.000029 0.14 0.000008 ( 0.002194 -0.001773 -0.000428) + 62: 1095.70 0.000004 0.02 0.000001 ( 0.000747 -0.000674 -0.000084) + 63: 1104.51 0.000429 2.17 0.000121 ( 0.010318 0.003245 0.002053) + 64: 1113.18 0.000145 0.73 0.000041 ( 0.000255 0.006371 0.000244) + 65: 1146.23 0.000203 1.03 0.000055 (-0.007061 -0.000350 0.002318) + 66: 1166.62 0.000304 1.54 0.000081 ( 0.007621 0.002204 0.004285) + 67: 1199.48 0.000116 0.59 0.000030 ( 0.004386 -0.002845 0.001706) + 68: 1215.02 0.000039 0.20 0.000010 (-0.002381 0.001235 -0.001693) + 69: 1229.15 0.000019 0.10 0.000005 ( 0.001299 -0.001780 0.000010) + 70: 1237.54 0.000031 0.16 0.000008 (-0.002490 0.000237 -0.001295) + 71: 1252.00 0.000077 0.39 0.000019 ( 0.002577 -0.003526 0.000079) + 72: 1263.31 0.000074 0.37 0.000018 (-0.004008 0.000401 -0.001421) + 73: 1272.63 0.000059 0.30 0.000014 ( 0.001730 -0.003371 0.000294) + 74: 1288.75 0.000044 0.22 0.000011 ( 0.002629 -0.001643 0.000999) + 75: 1295.02 0.000038 0.19 0.000009 ( 0.002990 0.000543 -0.000003) + 76: 1305.13 0.000044 0.22 0.000010 ( 0.000684 0.001893 -0.002537) + 77: 1320.15 0.000136 0.69 0.000032 (-0.002892 0.004748 0.001111) + 78: 1322.62 0.000021 0.11 0.000005 (-0.000861 0.001802 -0.000959) + 79: 1330.36 0.000026 0.13 0.000006 (-0.000385 -0.000455 -0.002398) + 80: 1333.47 0.000161 0.81 0.000038 (-0.000902 -0.004827 -0.003679) + 81: 1336.20 0.000130 0.66 0.000030 (-0.001818 -0.004108 0.003176) + 82: 1339.65 0.000029 0.15 0.000007 (-0.001997 0.000555 -0.001561) + 83: 1341.72 0.000087 0.44 0.000020 (-0.000859 0.004214 -0.001336) + 84: 1344.52 0.000027 0.14 0.000006 (-0.001879 -0.001067 -0.001285) + 85: 1348.68 0.000033 0.17 0.000008 (-0.000499 0.002597 -0.000781) + 86: 1351.22 0.000033 0.17 0.000008 ( 0.001860 0.001146 -0.001672) + 87: 1358.46 0.000104 0.52 0.000024 ( 0.004348 -0.002129 -0.000590) + 88: 1384.84 0.000007 0.03 0.000002 ( 0.001006 0.000131 -0.000692) + 89: 1388.49 0.000013 0.06 0.000003 (-0.001197 0.001099 0.000452) + 90: 1405.63 0.000117 0.59 0.000026 ( 0.004791 0.001732 0.000143) + 91: 1419.42 0.000278 1.41 0.000061 ( 0.006599 -0.004120 -0.000791) + 92: 1421.45 0.000930 4.70 0.000204 ( 0.006174 0.011143 -0.006477) + 93: 1422.44 0.000619 3.13 0.000136 (-0.004352 0.010449 0.002782) + 94: 1423.40 0.000587 2.97 0.000129 ( 0.011313 0.000850 0.000018) + 95: 1427.25 0.000150 0.76 0.000033 ( 0.005621 0.001101 0.000093) + 96: 1428.65 0.000006 0.03 0.000001 ( 0.000908 -0.000214 -0.000686) + 97: 1429.52 0.000056 0.28 0.000012 ( 0.003483 -0.000055 0.000136) + 98: 1487.35 0.000104 0.52 0.000022 ( 0.002833 0.001608 0.003343) + 99: 1487.85 0.000003 0.01 0.000001 (-0.000693 0.000106 -0.000208) +100: 1489.00 0.000341 1.73 0.000072 ( 0.004878 0.002471 0.006455) +101: 1490.45 0.000004 0.02 0.000001 ( 0.000769 0.000550 0.000074) +102: 1491.13 0.000101 0.51 0.000021 ( 0.003388 0.000758 0.003007) +103: 1492.08 0.000141 0.71 0.000030 ( 0.004909 0.001825 0.001440) +104: 1493.54 0.000001 0.01 0.000000 (-0.000005 0.000410 -0.000313) +105: 1494.23 0.000014 0.07 0.000003 (-0.001654 0.000422 -0.000273) +106: 1496.62 0.000071 0.36 0.000015 (-0.003643 0.000680 0.000986) +107: 1501.11 0.000186 0.94 0.000039 ( 0.004615 0.003689 0.001963) +108: 1503.69 0.000807 4.08 0.000168 ( 0.003489 -0.009819 -0.007680) +109: 1504.30 0.001116 5.64 0.000232 (-0.007619 0.003627 0.012661) +110: 1506.32 0.000079 0.40 0.000016 (-0.002972 -0.000627 0.002687) +111: 1507.13 0.001671 8.44 0.000346 ( 0.000550 -0.007675 0.016933) +112: 1511.16 0.000313 1.58 0.000065 ( 0.002644 0.007301 0.002085) +113: 1513.91 0.001724 8.71 0.000355 ( 0.013251 -0.008186 0.010616) +114: 1515.19 0.000326 1.65 0.000067 ( 0.003906 -0.005675 0.004435) +115: 1517.24 0.004796 24.24 0.000986 ( 0.005823 0.027512 0.013989) +116: 3026.36 0.000076 0.38 0.000008 (-0.000105 -0.002744 -0.000533) +117: 3026.81 0.000008 0.04 0.000001 ( 0.000457 -0.000407 0.000674) +118: 3027.04 0.000051 0.26 0.000005 ( 0.002042 -0.000817 -0.000654) +119: 3028.03 0.000222 1.12 0.000023 (-0.001539 -0.003958 -0.002211) +120: 3028.11 0.000012 0.06 0.000001 (-0.000306 0.000944 -0.000550) +121: 3029.63 0.000088 0.45 0.000009 ( 0.000316 -0.002626 -0.001452) +122: 3030.28 0.000139 0.70 0.000014 ( 0.000641 0.003581 0.001060) +123: 3031.60 0.000453 2.29 0.000047 (-0.003182 0.005000 -0.003396) +124: 3032.76 0.004222 21.34 0.000434 (-0.012577 0.004695 -0.015944) +125: 3034.73 0.001584 8.00 0.000163 (-0.002998 -0.010473 -0.006646) +126: 3037.88 0.000488 2.47 0.000050 (-0.003842 0.000501 -0.005924) +127: 3040.87 0.033822 170.92 0.003471 (-0.010084 -0.051147 -0.027445) +128: 3042.59 0.012983 65.61 0.001332 ( 0.017547 -0.022469 0.022778) +129: 3043.94 0.027655 139.76 0.002835 ( 0.003047 0.049053 0.020488) +130: 3049.39 0.000123 0.62 0.000013 (-0.000158 -0.003187 -0.001565) +131: 3050.43 0.000281 1.42 0.000029 (-0.001320 -0.003893 -0.003440) +132: 3050.90 0.006285 31.76 0.000643 (-0.010188 -0.021106 0.009676) +133: 3051.22 0.007325 37.02 0.000749 ( 0.020423 -0.016875 -0.006881) +134: 3052.87 0.000190 0.96 0.000019 (-0.000862 -0.003017 -0.003092) +135: 3056.50 0.000483 2.44 0.000049 (-0.000397 -0.001213 -0.006908) +136: 3059.03 0.000127 0.64 0.000013 ( 0.001181 -0.001875 -0.002844) +137: 3062.83 0.000391 1.97 0.000040 ( 0.002004 -0.005691 0.001841) +138: 3066.86 0.001243 6.28 0.000126 ( 0.002003 -0.010526 0.003411) +139: 3071.48 0.001213 6.13 0.000123 ( 0.004722 -0.009888 -0.001793) +140: 3074.03 0.000145 0.73 0.000015 ( 0.001695 0.002909 -0.001848) +141: 3080.84 0.000187 0.94 0.000019 ( 0.001267 0.003042 0.002839) +142: 3087.03 0.001345 6.80 0.000136 ( 0.001712 0.007657 -0.008626) +143: 3090.54 0.014711 74.35 0.001485 ( 0.020168 -0.019784 -0.026216) +144: 3092.04 0.005199 26.27 0.000525 (-0.002755 0.001786 -0.022670) +145: 3095.14 0.053796 271.86 0.005424 (-0.004980 -0.034084 0.065095) +146: 3121.20 0.009422 47.61 0.000942 ( 0.002073 -0.016251 0.025954) +147: 3121.22 0.013672 69.09 0.001367 ( 0.012841 -0.013755 -0.031825) +148: 3129.34 0.008148 41.18 0.000813 ( 0.025837 -0.002021 0.011870) +149: 3130.00 0.007581 38.31 0.000756 ( 0.019644 0.017508 0.007964) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 7 +The total number of vibrations considered is 143 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 226.45 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 16.27 E(vib) ... 0.57 +freq. 25.64 E(vib) ... 0.56 +freq. 39.59 E(vib) ... 0.54 +freq. 50.28 E(vib) ... 0.52 +freq. 52.63 E(vib) ... 0.52 +freq. 66.15 E(vib) ... 0.50 +freq. 89.35 E(vib) ... 0.47 +freq. 94.27 E(vib) ... 0.47 +freq. 102.74 E(vib) ... 0.46 +freq. 121.39 E(vib) ... 0.44 +freq. 131.04 E(vib) ... 0.42 +freq. 138.98 E(vib) ... 0.42 +freq. 155.81 E(vib) ... 0.40 +freq. 162.43 E(vib) ... 0.39 +freq. 167.80 E(vib) ... 0.38 +freq. 168.41 E(vib) ... 0.38 +freq. 208.48 E(vib) ... 0.34 +freq. 242.09 E(vib) ... 0.31 +freq. 255.16 E(vib) ... 0.30 +freq. 263.76 E(vib) ... 0.29 +freq. 287.41 E(vib) ... 0.27 +freq. 336.12 E(vib) ... 0.24 +freq. 390.57 E(vib) ... 0.20 +freq. 403.27 E(vib) ... 0.19 +freq. 436.59 E(vib) ... 0.17 +freq. 487.40 E(vib) ... 0.15 +freq. 510.61 E(vib) ... 0.14 +freq. 542.11 E(vib) ... 0.12 +freq. 730.20 E(vib) ... 0.06 +freq. 730.58 E(vib) ... 0.06 +freq. 732.50 E(vib) ... 0.06 +freq. 737.04 E(vib) ... 0.06 +freq. 745.58 E(vib) ... 0.06 +freq. 762.99 E(vib) ... 0.06 +freq. 787.24 E(vib) ... 0.05 +freq. 808.06 E(vib) ... 0.05 +freq. 845.48 E(vib) ... 0.04 +freq. 889.76 E(vib) ... 0.04 +freq. 909.71 E(vib) ... 0.03 +freq. 911.43 E(vib) ... 0.03 +freq. 920.32 E(vib) ... 0.03 +freq. 945.29 E(vib) ... 0.03 +freq. 977.07 E(vib) ... 0.03 +freq. 1008.49 E(vib) ... 0.02 +freq. 1011.17 E(vib) ... 0.02 +freq. 1022.54 E(vib) ... 0.02 +freq. 1036.38 E(vib) ... 0.02 +freq. 1046.72 E(vib) ... 0.02 +freq. 1059.60 E(vib) ... 0.02 +freq. 1063.73 E(vib) ... 0.02 +freq. 1076.99 E(vib) ... 0.02 +freq. 1082.50 E(vib) ... 0.02 +freq. 1089.15 E(vib) ... 0.02 +freq. 1093.37 E(vib) ... 0.02 +freq. 1094.52 E(vib) ... 0.02 +freq. 1095.70 E(vib) ... 0.02 +freq. 1104.51 E(vib) ... 0.02 +freq. 1113.18 E(vib) ... 0.01 +freq. 1146.23 E(vib) ... 0.01 +freq. 1166.62 E(vib) ... 0.01 +freq. 1199.48 E(vib) ... 0.01 +freq. 1215.02 E(vib) ... 0.01 +freq. 1229.15 E(vib) ... 0.01 +freq. 1237.54 E(vib) ... 0.01 +freq. 1252.00 E(vib) ... 0.01 +freq. 1263.31 E(vib) ... 0.01 +freq. 1272.63 E(vib) ... 0.01 +freq. 1288.75 E(vib) ... 0.01 +freq. 1295.02 E(vib) ... 0.01 +freq. 1305.13 E(vib) ... 0.01 +freq. 1320.15 E(vib) ... 0.01 +freq. 1322.62 E(vib) ... 0.01 +freq. 1330.36 E(vib) ... 0.01 +freq. 1333.47 E(vib) ... 0.01 +freq. 1336.20 E(vib) ... 0.01 +freq. 1339.65 E(vib) ... 0.01 +freq. 1341.72 E(vib) ... 0.01 +freq. 1344.52 E(vib) ... 0.01 +freq. 1348.68 E(vib) ... 0.01 +freq. 1351.22 E(vib) ... 0.01 +freq. 1358.46 E(vib) ... 0.01 +freq. 1384.84 E(vib) ... 0.00 +freq. 1388.49 E(vib) ... 0.00 +freq. 1405.63 E(vib) ... 0.00 +freq. 1419.42 E(vib) ... 0.00 +freq. 1421.45 E(vib) ... 0.00 +freq. 1422.44 E(vib) ... 0.00 +freq. 1423.40 E(vib) ... 0.00 +freq. 1427.25 E(vib) ... 0.00 +freq. 1428.65 E(vib) ... 0.00 +freq. 1429.52 E(vib) ... 0.00 +freq. 1487.35 E(vib) ... 0.00 +freq. 1487.85 E(vib) ... 0.00 +freq. 1489.00 E(vib) ... 0.00 +freq. 1490.45 E(vib) ... 0.00 +freq. 1491.13 E(vib) ... 0.00 +freq. 1492.08 E(vib) ... 0.00 +freq. 1493.54 E(vib) ... 0.00 +freq. 1494.23 E(vib) ... 0.00 +freq. 1496.62 E(vib) ... 0.00 +freq. 1501.11 E(vib) ... 0.00 +freq. 1503.69 E(vib) ... 0.00 +freq. 1504.30 E(vib) ... 0.00 +freq. 1506.32 E(vib) ... 0.00 +freq. 1507.13 E(vib) ... 0.00 +freq. 1511.16 E(vib) ... 0.00 +freq. 1513.91 E(vib) ... 0.00 +freq. 1515.19 E(vib) ... 0.00 +freq. 1517.24 E(vib) ... 0.00 +freq. 3026.36 E(vib) ... 0.00 +freq. 3026.81 E(vib) ... 0.00 +freq. 3027.04 E(vib) ... 0.00 +freq. 3028.03 E(vib) ... 0.00 +freq. 3028.11 E(vib) ... 0.00 +freq. 3029.63 E(vib) ... 0.00 +freq. 3030.28 E(vib) ... 0.00 +freq. 3031.60 E(vib) ... 0.00 +freq. 3032.76 E(vib) ... 0.00 +freq. 3034.73 E(vib) ... 0.00 +freq. 3037.88 E(vib) ... 0.00 +freq. 3040.87 E(vib) ... 0.00 +freq. 3042.59 E(vib) ... 0.00 +freq. 3043.94 E(vib) ... 0.00 +freq. 3049.39 E(vib) ... 0.00 +freq. 3050.43 E(vib) ... 0.00 +freq. 3050.90 E(vib) ... 0.00 +freq. 3051.22 E(vib) ... 0.00 +freq. 3052.87 E(vib) ... 0.00 +freq. 3056.50 E(vib) ... 0.00 +freq. 3059.03 E(vib) ... 0.00 +freq. 3062.83 E(vib) ... 0.00 +freq. 3066.86 E(vib) ... 0.00 +freq. 3071.48 E(vib) ... 0.00 +freq. 3074.03 E(vib) ... 0.00 +freq. 3080.84 E(vib) ... 0.00 +freq. 3087.03 E(vib) ... 0.00 +freq. 3090.54 E(vib) ... 0.00 +freq. 3092.04 E(vib) ... 0.00 +freq. 3095.14 E(vib) ... 0.00 +freq. 3121.20 E(vib) ... 0.00 +freq. 3121.22 E(vib) ... 0.00 +freq. 3129.34 E(vib) ... 0.00 +freq. 3130.00 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -630.28332209 Eh +Zero point energy ... 0.47655396 Eh 299.04 kcal/mol +Thermal vibrational correction ... 0.01818717 Eh 11.41 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -629.78574842 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.02101971 Eh 13.19 kcal/mol +Non-thermal (ZPE) correction 0.47655396 Eh 299.04 kcal/mol +----------------------------------------------------------------------- +Total correction 0.49757367 Eh 312.23 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -629.78574842 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -629.78480421 Eh + + +Note: Only C1 symmetry has been detected, increase convergence thresholds + if your molecule has a higher symmetry. Symmetry factor of 1.0 is + used for the rotational entropy correction. + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C1, Symmetry Number: 1 +Rotational constants in cm-1: 0.076102 0.002313 0.002267 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.03377086 Eh 21.19 kcal/mol +Rotational entropy ... 0.01646675 Eh 10.33 kcal/mol +Translational entropy ... 0.02002882 Eh 12.57 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.07026644 Eh 44.09 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01646675 Eh 10.33 kcal/mol| +| sn= 2 | S(rot)= 0.01581229 Eh 9.92 kcal/mol| +| sn= 3 | S(rot)= 0.01542946 Eh 9.68 kcal/mol| +| sn= 4 | S(rot)= 0.01515784 Eh 9.51 kcal/mol| +| sn= 5 | S(rot)= 0.01494715 Eh 9.38 kcal/mol| +| sn= 6 | S(rot)= 0.01477501 Eh 9.27 kcal/mol| +| sn= 7 | S(rot)= 0.01462946 Eh 9.18 kcal/mol| +| sn= 8 | S(rot)= 0.01450338 Eh 9.10 kcal/mol| +| sn= 9 | S(rot)= 0.01439217 Eh 9.03 kcal/mol| +| sn=10 | S(rot)= 0.01429269 Eh 8.97 kcal/mol| +| sn=11 | S(rot)= 0.01420270 Eh 8.91 kcal/mol| +| sn=12 | S(rot)= 0.01412055 Eh 8.86 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -629.78480421 Eh +Total entropy correction ... -0.07026644 Eh -44.09 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -629.85507065 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.42825144 Eh 268.73 kcal/mol + + +Timings for individual modules: + +Sum of individual times ... 1402.629 sec (= 23.377 min) +GTO integral calculation ... 11.602 sec (= 0.193 min) 0.8 % +SCF iterations ... 633.122 sec (= 10.552 min) 45.1 % +SCF Gradient evaluation ... 184.541 sec (= 3.076 min) 13.2 % +Geometry relaxation ... 1.011 sec (= 0.017 min) 0.1 % +Analytical frequency calculation... 572.353 sec (= 9.539 min) 40.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 23 minutes 27 seconds 920 msec From 9f38e61a3c2e792a12b0dad0347e6582547d4df7 Mon Sep 17 00:00:00 2001 From: Mia Gohary Date: Thu, 27 Aug 2026 14:44:49 +0300 Subject: [PATCH 3/3] fix: address ORCA NMD review feedback Reuse the Orca frequency parser when reading normal mode displacements, while retaining zero. Move the n-cetane checks into a dedicated test and verify that frequencies remain aligned with Cartesian displacement vectors. --- arc/parser/adapters/orca.py | 38 +++++++++++++++++-------------------- arc/parser/parser_test.py | 12 ++++++++++++ 2 files changed, 29 insertions(+), 21 deletions(-) diff --git a/arc/parser/adapters/orca.py b/arc/parser/adapters/orca.py index ce42334b75..5f16b38dfb 100644 --- a/arc/parser/adapters/orca.py +++ b/arc/parser/adapters/orca.py @@ -111,10 +111,13 @@ def parse_geometry(self) -> dict[str, tuple] | None: return xyz_from_data(coords=np.array(coords), numbers=np.array(numbers)) return None - def parse_frequencies(self) -> np.ndarray | None: + def _parse_frequencies(self, include_zeros: bool = False) -> np.ndarray | None: """ Parse the frequencies from a freq job output file. + Args: + include_zeros (bool, optional): Whether to retain exact-zero translation and rotation modes. + Returns: np.ndarray | None The parsed frequencies (in cm^-1). """ @@ -138,8 +141,8 @@ def parse_frequencies(self) -> np.ndarray | None: if len(parts) >= 2 and parts[0].rstrip(':').isdigit(): try: freq = float(parts[1]) - # Keep negative freqs (imaginary modes), drop exact zeros (translations/rotations). - if abs(freq) > 0.0: + # Keep negative freqs (imaginary modes), optionally drop exact-zero translations/rotations. + if include_zeros or abs(freq) > 0.0: frequencies.append(freq) found_freqs = True except ValueError: @@ -153,6 +156,15 @@ def parse_frequencies(self) -> np.ndarray | None: return np.array(frequencies, dtype=np.float64) if frequencies else None + def parse_frequencies(self) -> np.ndarray | None: + """ + Parse the nonzero frequencies from a freq job output file. + + Returns: np.ndarray | None + The parsed nonzero frequencies (in cm^-1). + """ + return self._parse_frequencies(include_zeros=False) + def parse_normal_mode_displacement(self) -> tuple[np.ndarray | None, np.ndarray | None]: """ Parse the frequencies and normal mode displacements from an Orca frequency job output file. @@ -165,24 +177,8 @@ def parse_normal_mode_displacement(self) -> tuple[np.ndarray | None, np.ndarray with open(self.log_file_path, 'r') as f: lines = f.readlines() - all_freqs = list() - for i, line in enumerate(lines): - if 'VIBRATIONAL FREQUENCIES' in line: - j = i + 1 - while j < len(lines) and 'cm**-1' not in lines[j]: - j += 1 - while j < len(lines): - stripped = lines[j].strip() - if not stripped: - break - parts = stripped.replace(':', ' ').split() - try: - all_freqs.append(float(parts[1])) - except (IndexError, ValueError): - break - j += 1 - break - if not all_freqs: + all_freqs = self._parse_frequencies(include_zeros=True) + if all_freqs is None: return None, None n_dof = len(all_freqs) diff --git a/arc/parser/parser_test.py b/arc/parser/parser_test.py index d57f4234e0..bd43aeb83f 100644 --- a/arc/parser/parser_test.py +++ b/arc/parser/parser_test.py @@ -498,8 +498,12 @@ def test_get_normal_mode_displacement_returns_none_for_a_file_it_cannot_read(sel self.assertIn(missing_path, warning) self.assertIn('TS', warning) + def test_parse_orca_normal_mode_displacement(self): + """Test parsing Cartesian normal-mode displacements from an Orca output.""" path = os.path.join(ARC_TESTING_PATH, 'normal_mode', 'n_cetane', 'output.log') freqs, normal_modes_disp = parser.parse_normal_mode_displacement(log_file_path=path) + parsed_freqs = parser.parse_frequencies(log_file_path=path) + np.testing.assert_array_equal(freqs, parsed_freqs) self.assertEqual(len(freqs), 144) expected_freqs = np.array( [-33.01, 16.27, 25.64, 39.59, 50.28, 52.63, 66.15, 89.35, 94.27, 102.74, 121.39, 131.04, 138.98, @@ -523,6 +527,14 @@ def test_get_normal_mode_displacement_returns_none_for_a_file_it_cannot_read(sel np.testing.assert_almost_equal(normal_modes_disp[0][0], expected_r1_imaginary_mode_first_atom) np.testing.assert_almost_equal(normal_modes_disp[0][-1], expected_r1_imaginary_mode_last_atom) + xyz = parser.parse_geometry(log_file_path=path) + masses = np.array( + [atomic_masses[atomic_numbers[symbol]] for symbol in xyz['symbols']], + dtype=np.float64, + ) + mass_weighted_sum = (masses[:, np.newaxis] * normal_modes_disp[0]).sum(axis=0) + np.testing.assert_allclose(mass_weighted_sum, np.zeros(3), atol=1e-3) + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_TESTING_PATH, 'xyz', 'CH3C(O)O.gjf')