***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,####, ## ## ## ,#' ## #' '# #' #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# '#######' ## ## '#######' #' '# '####' # '####' ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.0.1 - RELEASE - With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Miquel Garcia-Rates, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, Basis sets (HGBS, AHGBS, def-TZVP (Ac-Lr), def2-XVPD (La-Lu)), CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, GOAT, IRC, LR-CPCM, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, SF, symmetry and pop. for TD-DFT, r2SCAN hybrids, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN Tobias Risthaus : range-separated hybrid DFT Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 6.2.2 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: set0_conf4_NEB_NEB-CI_converged.xyz *************************************** XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free software; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Functional chosen is sensitive to the integration grid. DEFGRID3 seems to be a minimum grid for robust results! WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = conf4_tsopt.inp | 1> ! M062X def2-SVP TightSCF OptTS defgrid3 freq RIJCOSX def2/J | 2> | 3> %maxcore 3000 # memory per core in MB (adjust as needed) | 4> %pal nprocs 16 end # parallelization (set number of cores) | 5> | 6> %scf | 7> MaxIter 500 | 8> Convergence Tight | 9> end | 10> | 11> %geom | 12> Calc_Hess true # compute initial Hessian (recommended for TS) | 13> Recalc_Hess 10 # recalculate Hessian every 10 steps | 14> MaxIter 500 | 15> end | 16> | 17> *xyzfile 1 1 set0_conf4_NEB_NEB-CI_converged.xyz | 18> | 19> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... Bofill Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 500 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Following TS mode number ... 0 Evaluating the initial hessian ... (Is done on the fly) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 1.062e-02 Small eigenvalue found = 1.515e-02 Small eigenvalue found = 2.323e-02 Small eigenvalue found = 2.994e-02 The first mode is .... 139 The number of degrees of freedom .... 153 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value d2E/dq (diagonal element) ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 0.000000 2. B(C 2,C 1) 1.5228 0.000000 3. B(C 3,C 2) 1.5370 0.000000 4. B(C 4,C 2) 1.5422 0.000000 5. B(C 5,C 4) 1.5297 0.000000 6. B(C 6,C 5) 1.5444 0.000000 7. B(C 7,C 6) 1.5750 0.000000 8. B(C 8,C 6) 1.4830 0.000000 9. B(C 9,C 8) 1.4729 0.000000 10. B(C 10,C 9) 1.5315 0.000000 11. B(C 11,C 10) 1.5415 0.000000 12. B(C 12,C 11) 1.5364 0.000000 13. B(C 13,C 12) 1.5325 0.000000 14. B(C 14,C 12) 1.5340 0.000000 15. B(C 15,C 8) 1.4652 0.000000 16. B(C 15,C 12) 1.5755 0.000000 17. B(C 16,C 15) 1.5436 0.000000 18. B(C 17,C 16) 1.5261 0.000000 19. B(C 18,C 17) 1.5209 0.000000 20. B(C 18,C 6) 1.5498 0.000000 21. B(C 19,C 18) 1.5289 0.000000 22. B(C 19,C 2) 1.5381 0.000000 23. B(H 20,C 0) 1.0945 0.000000 24. B(H 21,C 0) 1.0904 0.000000 25. B(H 22,C 1) 1.0962 0.000000 26. B(H 23,C 3) 1.0992 0.000000 27. B(H 24,C 3) 1.1004 0.000000 28. B(H 25,C 3) 1.0987 0.000000 29. B(H 26,C 4) 1.1001 0.000000 30. B(H 27,C 4) 1.1024 0.000000 31. B(H 28,C 5) 1.1034 0.000000 32. B(H 29,C 5) 1.0997 0.000000 33. B(H 30,C 7) 1.0969 0.000000 34. B(H 31,C 7) 1.0974 0.000000 35. B(H 32,C 7) 1.0976 0.000000 36. B(H 33,C 9) 1.1052 0.000000 37. B(H 34,C 9) 1.1078 0.000000 38. B(H 35,C 10) 1.0981 0.000000 39. B(H 36,C 10) 1.0972 0.000000 40. B(H 37,C 11) 1.0997 0.000000 41. B(H 38,C 11) 1.0998 0.000000 42. B(H 39,C 13) 1.1018 0.000000 43. B(H 40,C 13) 1.0990 0.000000 44. B(H 41,C 13) 1.1020 0.000000 45. B(H 42,C 14) 1.0970 0.000000 46. B(H 43,C 14) 1.0996 0.000000 47. B(H 44,C 14) 1.1004 0.000000 48. B(H 45,C 15) 1.1255 0.000000 49. B(H 46,C 16) 1.0996 0.000000 50. B(H 47,C 16) 1.0957 0.000000 51. B(H 48,C 17) 1.0988 0.000000 52. B(H 49,C 17) 1.1020 0.000000 53. B(H 50,C 18) 1.1054 0.000000 54. B(H 51,C 19) 1.1020 0.000000 55. B(H 52,C 19) 1.1036 0.000000 56. A(C 1,C 0,H 20) 122.0591 0.000000 57. A(H 20,C 0,H 21) 116.7786 0.000000 58. A(C 1,C 0,H 21) 121.1605 0.000000 59. A(C 0,C 1,C 2) 124.8023 0.000000 60. A(C 2,C 1,H 22) 116.3806 0.000000 61. A(C 0,C 1,H 22) 118.8165 0.000000 62. A(C 3,C 2,C 4) 110.8826 0.000000 63. A(C 1,C 2,C 4) 109.4577 0.000000 64. A(C 3,C 2,C 19) 110.3522 0.000000 65. A(C 4,C 2,C 19) 108.3703 0.000000 66. A(C 1,C 2,C 19) 108.6634 0.000000 67. A(C 1,C 2,C 3) 109.0778 0.000000 68. A(H 23,C 3,H 24) 107.8912 0.000000 69. A(C 2,C 3,H 24) 112.8549 0.000000 70. A(C 2,C 3,H 23) 110.1474 0.000000 71. A(C 2,C 3,H 25) 110.4019 0.000000 72. A(H 23,C 3,H 25) 107.5521 0.000000 73. A(H 24,C 3,H 25) 107.8074 0.000000 74. A(C 5,C 4,H 27) 109.5605 0.000000 75. A(H 26,C 4,H 27) 105.9430 0.000000 76. A(C 5,C 4,H 26) 108.6045 0.000000 77. A(C 2,C 4,H 26) 109.6119 0.000000 78. A(C 2,C 4,C 5) 113.9602 0.000000 79. A(C 2,C 4,H 27) 108.8545 0.000000 80. A(C 4,C 5,H 28) 110.0108 0.000000 81. A(C 4,C 5,C 6) 111.9578 0.000000 82. A(C 4,C 5,H 29) 108.5274 0.000000 83. A(H 28,C 5,H 29) 107.2363 0.000000 84. A(C 6,C 5,H 29) 110.5569 0.000000 85. A(C 6,C 5,H 28) 108.4435 0.000000 86. A(C 8,C 6,C 18) 111.8664 0.000000 87. A(C 7,C 6,C 18) 111.1857 0.000000 88. A(C 5,C 6,C 18) 109.9729 0.000000 89. A(C 7,C 6,C 8) 99.4644 0.000000 90. A(C 5,C 6,C 8) 114.5426 0.000000 91. A(C 5,C 6,C 7) 109.3928 0.000000 92. A(H 30,C 7,H 32) 108.6246 0.000000 93. A(C 6,C 7,H 32) 110.1427 0.000000 94. A(H 30,C 7,H 31) 107.5312 0.000000 95. A(C 6,C 7,H 31) 113.8886 0.000000 96. A(C 6,C 7,H 30) 107.6888 0.000000 97. A(H 31,C 7,H 32) 108.8136 0.000000 98. A(C 6,C 8,C 9) 118.6355 0.000000 99. A(C 6,C 8,C 15) 122.7571 0.000000 100. A(C 9,C 8,C 15) 118.6065 0.000000 101. A(C 8,C 9,C 10) 120.0168 0.000000 102. A(C 10,C 9,H 34) 112.2870 0.000000 103. A(H 33,C 9,H 34) 101.8977 0.000000 104. A(C 8,C 9,H 34) 104.3246 0.000000 105. A(C 10,C 9,H 33) 110.5568 0.000000 106. A(C 8,C 9,H 33) 106.0364 0.000000 107. A(C 9,C 10,C 11) 116.7288 0.000000 108. A(H 35,C 10,H 36) 105.2117 0.000000 109. A(C 11,C 10,H 36) 110.6652 0.000000 110. A(C 9,C 10,H 36) 107.4175 0.000000 111. A(C 11,C 10,H 35) 108.5280 0.000000 112. A(C 9,C 10,H 35) 107.6502 0.000000 113. A(C 10,C 11,C 12) 116.8112 0.000000 114. A(H 37,C 11,H 38) 105.7605 0.000000 115. A(C 12,C 11,H 38) 107.7188 0.000000 116. A(C 10,C 11,H 38) 108.4549 0.000000 117. A(C 12,C 11,H 37) 107.5492 0.000000 118. A(C 10,C 11,H 37) 109.9809 0.000000 119. A(C 11,C 12,C 14) 107.0780 0.000000 120. A(C 11,C 12,C 13) 111.3452 0.000000 121. A(C 14,C 12,C 15) 110.0065 0.000000 122. A(C 13,C 12,C 15) 108.4932 0.000000 123. A(C 11,C 12,C 15) 110.2121 0.000000 124. A(C 13,C 12,C 14) 109.7010 0.000000 125. A(H 39,C 13,H 41) 108.4756 0.000000 126. A(H 40,C 13,H 41) 107.3598 0.000000 127. A(C 12,C 13,H 41) 112.1028 0.000000 128. A(H 39,C 13,H 40) 107.3189 0.000000 129. A(C 12,C 13,H 40) 109.9489 0.000000 130. A(C 12,C 13,H 39) 111.4353 0.000000 131. A(H 43,C 14,H 44) 107.6915 0.000000 132. A(H 42,C 14,H 44) 108.6744 0.000000 133. A(C 12,C 14,H 44) 111.3653 0.000000 134. A(H 42,C 14,H 43) 107.1744 0.000000 135. A(C 12,C 14,H 43) 108.6803 0.000000 136. A(C 12,C 14,H 42) 113.0364 0.000000 137. A(C 12,C 15,C 16) 114.9677 0.000000 138. A(C 8,C 15,C 16) 118.6448 0.000000 139. A(C 16,C 15,H 45) 108.3850 0.000000 140. A(C 12,C 15,H 45) 103.6274 0.000000 141. A(C 8,C 15,H 45) 94.9230 0.000000 142. A(C 8,C 15,C 12) 112.9345 0.000000 143. A(C 15,C 16,C 17) 115.7667 0.000000 144. A(H 46,C 16,H 47) 105.5895 0.000000 145. A(C 17,C 16,H 47) 109.2668 0.000000 146. A(C 15,C 16,H 47) 108.8872 0.000000 147. A(C 17,C 16,H 46) 109.2471 0.000000 148. A(C 15,C 16,H 46) 107.5951 0.000000 149. A(C 16,C 17,C 18) 111.4744 0.000000 150. A(C 18,C 17,H 49) 109.6327 0.000000 151. A(C 16,C 17,H 49) 110.7895 0.000000 152. A(C 18,C 17,H 48) 109.7684 0.000000 153. A(C 16,C 17,H 48) 109.1540 0.000000 154. A(H 48,C 17,H 49) 105.8642 0.000000 155. A(C 6,C 18,C 17) 110.5602 0.000000 156. A(C 19,C 18,H 50) 107.7335 0.000000 157. A(C 17,C 18,H 50) 107.8572 0.000000 158. A(C 6,C 18,H 50) 106.1986 0.000000 159. A(C 17,C 18,C 19) 112.2602 0.000000 160. A(C 6,C 18,C 19) 111.9189 0.000000 161. A(H 51,C 19,H 52) 105.6603 0.000000 162. A(C 18,C 19,H 52) 109.5992 0.000000 163. A(C 2,C 19,H 52) 109.2001 0.000000 164. A(C 18,C 19,H 51) 108.2539 0.000000 165. A(C 2,C 19,H 51) 109.3340 0.000000 166. A(C 2,C 19,C 18) 114.4247 0.000000 167. D(H 22,C 1,C 0,H 21) 0.1804 0.000000 168. D(C 2,C 1,C 0,H 21) 179.8907 0.000000 169. D(C 2,C 1,C 0,H 20) 0.3931 0.000000 170. D(H 22,C 1,C 0,H 20) -179.3172 0.000000 171. D(C 4,C 2,C 1,C 0) 58.3206 0.000000 172. D(C 3,C 2,C 1,C 0) -63.1593 0.000000 173. D(C 4,C 2,C 1,H 22) -121.9628 0.000000 174. D(C 3,C 2,C 1,H 22) 116.5573 0.000000 175. D(C 19,C 2,C 1,C 0) 176.4931 0.000000 176. D(H 24,C 3,C 2,C 19) -59.5322 0.000000 177. D(H 24,C 3,C 2,C 1) -178.8361 0.000000 178. D(H 24,C 3,C 2,C 4) 60.5535 0.000000 179. D(H 23,C 3,C 2,C 19) 61.1152 0.000000 180. D(H 23,C 3,C 2,C 1) -58.1888 0.000000 181. D(H 23,C 3,C 2,C 4) -178.7991 0.000000 182. D(H 26,C 4,C 2,C 19) 175.1831 0.000000 183. D(H 26,C 4,C 2,C 3) 53.9231 0.000000 184. D(H 26,C 4,C 2,C 1) -66.4617 0.000000 185. D(C 5,C 4,C 2,C 3) -68.0124 0.000000 186. D(C 5,C 4,C 2,C 1) 171.6028 0.000000 187. D(C 5,C 4,C 2,C 19) 53.2476 0.000000 188. D(H 28,C 5,C 4,H 27) -172.8720 0.000000 189. D(H 28,C 5,C 4,H 26) -57.5832 0.000000 190. D(H 28,C 5,C 4,C 2) 64.9063 0.000000 191. D(C 6,C 5,C 4,H 27) 66.4735 0.000000 192. D(C 6,C 5,C 4,H 26) -178.2376 0.000000 193. D(C 6,C 5,C 4,C 2) -55.7482 0.000000 194. D(C 7,C 6,C 5,H 29) 52.3549 0.000000 195. D(C 8,C 6,C 5,C 4) -179.4164 0.000000 196. D(C 7,C 6,C 5,C 4) -68.7836 0.000000 197. D(C 7,C 6,C 5,H 28) 169.6561 0.000000 198. D(C 8,C 6,C 5,H 29) -58.2780 0.000000 199. D(C 8,C 6,C 5,H 28) 59.0233 0.000000 200. D(H 31,C 7,C 6,C 8) -42.8065 0.000000 201. D(H 31,C 7,C 6,C 5) -163.1453 0.000000 202. D(H 30,C 7,C 6,C 18) -43.9473 0.000000 203. D(H 30,C 7,C 6,C 8) -161.9534 0.000000 204. D(H 31,C 7,C 6,C 18) 75.1995 0.000000 205. D(H 30,C 7,C 6,C 5) 77.7078 0.000000 206. D(C 15,C 8,C 6,C 7) 97.1803 0.000000 207. D(C 15,C 8,C 6,C 5) -146.3209 0.000000 208. D(C 9,C 8,C 6,C 18) 160.0206 0.000000 209. D(C 9,C 8,C 6,C 7) -82.4837 0.000000 210. D(C 9,C 8,C 6,C 5) 34.0151 0.000000 211. D(H 34,C 9,C 8,C 6) 53.9069 0.000000 212. D(H 33,C 9,C 8,C 15) 127.0837 0.000000 213. D(H 33,C 9,C 8,C 6) -53.2382 0.000000 214. D(C 10,C 9,C 8,C 15) 1.0680 0.000000 215. D(C 10,C 9,C 8,C 6) -179.2538 0.000000 216. D(H 35,C 10,C 9,H 33) -20.6418 0.000000 217. D(H 35,C 10,C 9,C 8) 103.2340 0.000000 218. D(C 11,C 10,C 9,H 34) 104.0514 0.000000 219. D(C 11,C 10,C 9,C 8) -19.0145 0.000000 220. D(H 35,C 10,C 9,H 34) -133.7001 0.000000 221. D(C 11,C 10,C 9,H 33) -142.8903 0.000000 222. D(H 37,C 11,C 10,H 36) -3.0457 0.000000 223. D(H 37,C 11,C 10,H 35) 111.9257 0.000000 224. D(H 37,C 11,C 10,C 9) -126.2843 0.000000 225. D(C 12,C 11,C 10,H 36) 119.8585 0.000000 226. D(C 12,C 11,C 10,H 35) -125.1701 0.000000 227. D(C 12,C 11,C 10,C 9) -3.3802 0.000000 228. D(C 13,C 12,C 11,C 10) -80.8789 0.000000 229. D(C 13,C 12,C 11,H 37) 43.2722 0.000000 230. D(C 14,C 12,C 11,H 38) 36.9433 0.000000 231. D(C 14,C 12,C 11,H 37) -76.6413 0.000000 232. D(C 14,C 12,C 11,C 10) 159.2075 0.000000 233. D(C 13,C 12,C 11,H 38) 156.8569 0.000000 234. D(H 40,C 13,C 12,C 15) 170.9781 0.000000 235. D(H 40,C 13,C 12,C 14) 50.7829 0.000000 236. D(H 40,C 13,C 12,C 11) -67.5658 0.000000 237. D(H 39,C 13,C 12,C 15) 52.1145 0.000000 238. D(H 39,C 13,C 12,C 14) -68.0807 0.000000 239. D(H 39,C 13,C 12,C 11) 173.5706 0.000000 240. D(H 43,C 14,C 12,C 15) 168.7856 0.000000 241. D(H 43,C 14,C 12,C 13) -71.9446 0.000000 242. D(H 43,C 14,C 12,C 11) 49.0166 0.000000 243. D(H 42,C 14,C 12,C 15) -72.3670 0.000000 244. D(H 42,C 14,C 12,C 13) 46.9029 0.000000 245. D(H 42,C 14,C 12,C 11) 167.8640 0.000000 246. D(C 16,C 15,C 12,C 14) 44.2474 0.000000 247. D(C 16,C 15,C 12,C 13) -75.7575 0.000000 248. D(C 16,C 15,C 12,C 11) 162.0931 0.000000 249. D(C 8,C 15,C 12,C 14) -175.2905 0.000000 250. D(C 8,C 15,C 12,C 13) 64.7046 0.000000 251. D(C 8,C 15,C 12,C 11) -57.4449 0.000000 252. D(H 45,C 15,C 8,C 6) 110.7770 0.000000 253. D(C 16,C 15,C 8,C 9) 176.3765 0.000000 254. D(C 16,C 15,C 8,C 6) -3.2876 0.000000 255. D(C 12,C 15,C 8,C 9) 37.4921 0.000000 256. D(C 12,C 15,C 8,C 6) -142.1720 0.000000 257. D(H 46,C 16,C 15,H 45) 10.6028 0.000000 258. D(H 46,C 16,C 15,C 12) -104.7778 0.000000 259. D(H 46,C 16,C 15,C 8) 117.1373 0.000000 260. D(C 17,C 16,C 15,H 45) -111.8823 0.000000 261. D(C 17,C 16,C 15,C 12) 132.7371 0.000000 262. D(C 17,C 16,C 15,C 8) -5.3478 0.000000 263. D(H 48,C 17,C 16,H 47) -77.6315 0.000000 264. D(H 48,C 17,C 16,H 46) 37.4299 0.000000 265. D(H 48,C 17,C 16,C 15) 159.0360 0.000000 266. D(C 18,C 17,C 16,H 47) 160.9430 0.000000 267. D(C 18,C 17,C 16,H 46) -83.9955 0.000000 268. D(C 18,C 17,C 16,C 15) 37.6105 0.000000 269. D(C 19,C 18,C 17,H 49) -64.5581 0.000000 270. D(C 19,C 18,C 17,H 48) 51.3299 0.000000 271. D(C 19,C 18,C 17,C 16) 172.3975 0.000000 272. D(C 6,C 18,C 17,H 49) 61.1971 0.000000 273. D(C 6,C 18,C 17,H 48) 177.0850 0.000000 274. D(C 6,C 18,C 17,C 16) -61.8473 0.000000 275. D(C 19,C 18,C 6,C 8) 178.4859 0.000000 276. D(C 19,C 18,C 6,C 7) 68.2693 0.000000 277. D(C 19,C 18,C 6,C 5) -53.0471 0.000000 278. D(C 17,C 18,C 6,C 8) 52.5390 0.000000 279. D(C 17,C 18,C 6,C 7) -57.6777 0.000000 280. D(C 17,C 18,C 6,C 5) -178.9940 0.000000 281. D(H 51,C 19,C 18,H 50) 60.6674 0.000000 282. D(H 51,C 19,C 18,C 17) -57.9373 0.000000 283. D(H 51,C 19,C 18,C 6) 177.0511 0.000000 284. D(C 2,C 19,C 18,H 50) -61.5188 0.000000 285. D(C 2,C 19,C 18,C 17) 179.8765 0.000000 286. D(C 2,C 19,C 18,C 6) 54.8649 0.000000 287. D(H 51,C 19,C 2,C 4) -174.5621 0.000000 288. D(H 51,C 19,C 2,C 3) -52.9755 0.000000 289. D(H 51,C 19,C 2,C 1) 66.5795 0.000000 290. D(C 18,C 19,C 2,C 4) -52.9666 0.000000 291. D(C 18,C 19,C 2,C 3) 68.6199 0.000000 292. D(C 18,C 19,C 2,C 1) -171.8251 0.000000 ----------------------------------------------------------------- Number of atoms .... 53 Number of degrees of freedom .... 292 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.605934 -0.260644 -1.522704 C 4.426106 -0.876921 -1.533217 C 3.297421 -0.610177 -0.546457 C 3.766477 -0.988358 0.867568 C 2.897478 0.877715 -0.613384 C 1.638967 1.219266 0.186273 C 0.431868 0.355122 -0.239663 C -0.014177 0.760720 -1.694677 C -0.824554 0.648927 0.491366 C -1.092257 2.036857 0.905418 C -2.371810 2.372932 1.676973 C -3.520125 1.347782 1.595340 C -3.298654 0.130149 0.684926 C -3.568903 0.475138 -0.783560 C -4.272434 -0.961202 1.147414 C -1.814390 -0.382361 0.812870 C -1.575753 -1.820710 0.305993 C -0.367821 -2.010453 -0.607214 C 0.804397 -1.147440 -0.166464 C 2.079495 -1.458175 -0.950738 H 5.857325 0.500208 -0.777142 H 6.374090 -0.500006 -2.258647 H 4.234824 -1.638937 -2.297664 H 4.068579 -2.044871 0.896346 H 2.987838 -0.838514 1.630488 H 4.639246 -0.386216 1.155434 H 3.726755 1.499891 -0.245384 H 2.752108 1.160401 -1.668924 H 1.820516 1.058954 1.262745 H 1.416804 2.287480 0.048823 H 0.690058 0.301607 -2.399326 H -1.021330 0.417100 -1.962757 H 0.031286 1.850843 -1.813846 H -0.200844 2.364100 1.470893 H -0.998454 2.624534 -0.028902 H -2.098750 2.507737 2.731971 H -2.709587 3.360484 1.338564 H -4.444442 1.844319 1.265985 H -3.726406 0.974619 2.609104 H -3.301873 -0.361097 -1.449339 H -4.638537 0.680944 -0.929664 H -3.014470 1.370564 -1.107954 H -4.350269 -1.795250 0.439173 H -5.275652 -0.520971 1.242153 H -3.988227 -1.360826 2.132499 H -1.620719 -0.359900 1.921354 H -1.469793 -2.470254 1.186848 H -2.477363 -2.169090 -0.210016 H -0.073305 -3.068997 -0.600193 H -0.627178 -1.776861 -1.652458 H 1.003210 -1.364295 0.899039 H 2.316855 -2.525659 -0.814775 H 1.890440 -1.330208 -2.030488 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.593680 -0.492545 -2.877493 1 C 6.0000 0 12.011 8.364128 -1.657140 -2.897360 2 C 6.0000 0 12.011 6.231222 -1.153067 -1.032655 3 C 6.0000 0 12.011 7.117610 -1.867726 1.639466 4 C 6.0000 0 12.011 5.475440 1.658640 -1.159128 5 C 6.0000 0 12.011 3.097198 2.304078 0.352006 6 C 6.0000 0 12.011 0.816112 0.671083 -0.452898 7 C 6.0000 0 12.011 -0.026791 1.437553 -3.202475 8 C 6.0000 0 12.011 -1.558181 1.226294 0.928547 9 C 6.0000 0 12.011 -2.064066 3.849103 1.710992 10 C 6.0000 0 12.011 -4.482071 4.484191 3.169020 11 C 6.0000 0 12.011 -6.652072 2.546938 3.014756 12 C 6.0000 0 12.011 -6.233552 0.245947 1.294322 13 C 6.0000 0 12.011 -6.744250 0.897880 -1.480713 14 C 6.0000 0 12.011 -8.073729 -1.816408 2.168298 15 C 6.0000 0 12.011 -3.428701 -0.722558 1.536101 16 C 6.0000 0 12.011 -2.977742 -3.440644 0.578244 17 C 6.0000 0 12.011 -0.695080 -3.799205 -1.147468 18 C 6.0000 0 12.011 1.520090 -2.168347 -0.314572 19 C 6.0000 0 12.011 3.929676 -2.755551 -1.796635 20 H 1.0000 0 1.008 11.068739 0.945256 -1.468585 21 H 1.0000 0 1.008 12.045284 -0.944874 -4.268225 22 H 1.0000 0 1.008 8.002658 -3.097141 -4.341956 23 H 1.0000 0 1.008 7.688500 -3.864246 1.693848 24 H 1.0000 0 1.008 5.646196 -1.584562 3.081175 25 H 1.0000 0 1.008 8.766905 -0.729842 2.183454 26 H 1.0000 0 1.008 7.042547 2.834383 -0.463709 27 H 1.0000 0 1.008 5.200731 2.192840 -3.153810 28 H 1.0000 0 1.008 3.440277 2.001132 2.386243 29 H 1.0000 0 1.008 2.677371 4.322710 0.092263 30 H 1.0000 0 1.008 1.304022 0.569954 -4.534070 31 H 1.0000 0 1.008 -1.930034 0.788204 -3.709073 32 H 1.0000 0 1.008 0.059122 3.497586 -3.427673 33 H 1.0000 0 1.008 -0.379540 4.467502 2.779584 34 H 1.0000 0 1.008 -1.886805 4.959650 -0.054617 35 H 1.0000 0 1.008 -3.966063 4.738937 5.162676 36 H 1.0000 0 1.008 -5.120378 6.350394 2.529519 37 H 1.0000 0 1.008 -8.398779 3.485258 2.392365 38 H 1.0000 0 1.008 -7.041886 1.841763 4.930492 39 H 1.0000 0 1.008 -6.239636 -0.682374 -2.738854 40 H 1.0000 0 1.008 -8.765564 1.286798 -1.756811 41 H 1.0000 0 1.008 -5.696523 2.589991 -2.093731 42 H 1.0000 0 1.008 -8.220818 -3.392531 0.829916 43 H 1.0000 0 1.008 -9.969538 -0.984493 2.347328 44 H 1.0000 0 1.008 -7.536657 -2.571588 4.029839 45 H 1.0000 0 1.008 -3.062715 -0.680113 3.630833 46 H 1.0000 0 1.008 -2.777506 -4.668103 2.242817 47 H 1.0000 0 1.008 -4.681537 -4.098986 -0.396873 48 H 1.0000 0 1.008 -0.138527 -5.799565 -1.134200 49 H 1.0000 0 1.008 -1.185194 -3.357781 -3.122693 50 H 1.0000 0 1.008 1.895791 -2.578143 1.698937 51 H 1.0000 0 1.008 4.378221 -4.772804 -1.539701 52 H 1.0000 0 1.008 3.572414 -2.513729 -3.837066 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331128171378 0.00000000 0.00000000 C 2 1 0 1.522753120090 124.80231579 0.00000000 C 3 2 1 1.537043513922 109.07777606 296.84067641 C 3 2 1 1.542158804314 109.45774727 58.32055077 C 5 3 2 1.529692688012 113.96015468 171.60280559 C 6 5 3 1.544427124189 111.95782022 304.25183729 C 7 6 5 1.574969600526 109.39278939 291.21644411 C 7 6 5 1.483010242043 114.54259981 180.58362594 C 9 7 6 1.472907153426 118.63551604 34.01509890 C 10 9 7 1.531502581493 120.01676458 180.74620527 C 11 10 9 1.541500556074 116.72882690 340.98552049 C 12 11 10 1.536402098220 116.81124679 356.61982152 C 13 12 11 1.532481992166 111.34520299 279.12107889 C 13 12 11 1.534011357614 107.07795094 159.20748187 C 9 7 6 1.465160701222 122.75713464 213.67911354 C 16 9 7 1.543606239934 118.64483156 356.71239290 C 17 16 9 1.526122652607 115.76672146 354.65222320 C 18 17 16 1.520902660069 111.47437877 37.61050565 C 19 18 17 1.528894005053 112.26024594 172.39750099 H 1 2 3 1.094511165068 122.05908822 0.39306134 H 1 2 3 1.090399698132 121.16054803 179.89073215 H 2 1 3 1.096191722911 118.81648609 180.28970427 H 4 3 2 1.099232705884 110.14739164 301.81119848 H 4 3 2 1.100353658716 112.85485367 181.16388054 H 4 3 2 1.098712335114 110.40186009 60.44340057 H 5 3 2 1.100103934491 109.61192572 293.53831106 H 5 3 2 1.102364982042 108.85452346 48.99379974 H 6 5 3 1.103382001800 110.01079170 64.90631949 H 6 5 3 1.099695498747 108.52740795 181.94791596 H 8 7 6 1.096933995167 107.68884769 77.70782896 H 8 7 6 1.097405317492 113.88857587 196.85465471 H 8 7 6 1.097558930016 110.14267379 319.41146901 H 10 9 7 1.105199446599 106.03640702 306.76181527 H 10 9 7 1.107752630282 104.32455860 53.90690576 H 11 10 9 1.098068320053 107.65024045 103.23399084 H 11 10 9 1.097211510470 107.41754226 216.08898356 H 12 11 10 1.099721577429 109.98087413 233.71566330 H 12 11 10 1.099781397800 108.45494146 118.50034564 H 14 13 12 1.101751190732 111.43530702 173.57058042 H 14 13 12 1.099007671073 109.94888645 292.43420856 H 14 13 12 1.102005638371 112.10279561 51.77458972 H 15 13 12 1.096950574558 113.03641131 167.86401984 H 15 13 12 1.099648232058 108.68027418 49.01660792 H 15 13 12 1.100393157221 111.36528851 290.54482314 H 16 9 7 1.125499990120 94.92301282 110.77700504 H 17 16 9 1.099562877136 107.59511541 117.13730289 H 17 16 9 1.095688755768 108.88717829 231.12080766 H 18 17 16 1.098774718158 109.15399968 159.03595123 H 18 17 16 1.101982739734 110.78947066 275.22914921 H 19 18 17 1.105373010132 107.85724361 53.86576150 H 20 19 18 1.101975140638 108.25391745 302.06269625 H 20 19 18 1.103619877950 109.59922291 56.84420763 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515467693052 0.00000000 0.00000000 C 2 1 0 2.877586366545 124.80231579 0.00000000 C 3 2 1 2.904591297232 109.07777606 296.84067641 C 3 2 1 2.914257795169 109.45774727 58.32055077 C 5 3 2 2.890700249404 113.96015468 171.60280559 C 6 5 3 2.918544298517 111.95782022 304.25183729 C 7 6 5 2.976261214246 109.39278939 291.21644411 C 7 6 5 2.802483211262 114.54259981 180.58362594 C 9 7 6 2.783391140669 118.63551604 34.01509890 C 10 9 7 2.894120452416 120.01676458 180.74620527 C 11 10 9 2.913013886267 116.72882690 340.98552049 C 12 11 10 2.903379197218 116.81124679 356.61982152 C 13 12 11 2.895971270359 111.34520299 279.12107889 C 13 12 11 2.898861352216 107.07795094 159.20748187 C 9 7 6 2.768752467494 122.75713464 213.67911354 C 16 9 7 2.916993052087 118.64483156 356.71239290 C 17 16 9 2.883953860201 115.76672146 354.65222320 C 18 17 16 2.874089503882 111.47437877 37.61050565 C 19 18 17 2.889190957345 112.26024594 172.39750099 H 1 2 3 2.068326352498 122.05908822 0.39306134 H 1 2 3 2.060556805980 121.16054803 179.89073215 H 2 1 3 2.071502146572 118.81648609 180.28970427 H 4 3 2 2.077248771571 110.14739164 301.81119848 H 4 3 2 2.079367065431 112.85485367 181.16388054 H 4 3 2 2.076265413327 110.40186009 60.44340057 H 5 3 2 2.078895155038 109.61192572 293.53831106 H 5 3 2 2.083167915685 108.85452346 48.99379974 H 6 5 3 2.085089804500 110.01079170 64.90631949 H 6 5 3 2.078123323339 108.52740795 181.94791596 H 8 7 6 2.072904837853 107.68884769 77.70782896 H 8 7 6 2.073795507969 113.88857587 196.85465471 H 8 7 6 2.074085793570 110.14267379 319.41146901 H 10 9 7 2.088524277433 106.03640702 306.76181527 H 10 9 7 2.093349095364 104.32455860 53.90690576 H 11 10 9 2.075048401235 107.65024045 103.23399084 H 11 10 9 2.073429265775 107.41754226 216.08898356 H 12 11 10 2.078172604904 109.98087413 233.71566330 H 12 11 10 2.078285649022 108.45494146 118.50034564 H 14 13 12 2.082008018206 111.43530702 173.57058042 H 14 13 12 2.076823517406 109.94888645 292.43420856 H 14 13 12 2.082488854559 112.10279561 51.77458972 H 15 13 12 2.072936168361 113.03641131 167.86401984 H 15 13 12 2.078034002241 108.68027418 49.01660792 H 15 13 12 2.079441706789 111.36528851 290.54482314 H 16 9 7 2.126886745059 94.92301282 110.77700504 H 17 16 9 2.077872704814 107.59511541 117.13730289 H 17 16 9 2.070551676418 108.88717829 231.12080766 H 18 17 16 2.076383300195 109.15399968 159.03595123 H 18 17 16 2.082445582406 110.78947066 275.22914921 H 19 18 17 2.088852264977 107.85724361 53.86576150 H 20 19 18 2.082431222195 108.25391745 302.06269625 H 20 19 18 2.085539325277 109.59922291 56.84420763 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19232 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43729 la=0 lb=0: 6671 shell pairs la=1 lb=0: 7348 shell pairs la=1 lb=1: 2054 shell pairs la=2 lb=0: 1955 shell pairs la=2 lb=1: 1059 shell pairs la=2 lb=2: 145 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= 1739.883419863211 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.404e-04 Time for diagonalization ... 0.024 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554384 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57722 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124960 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243082 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 114.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... M062X Correlation Functional Correlation .... M062X Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.540000 Scaling of DF-GGA-X ScalDFX .... 0.460000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1343 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... conf4_tsopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1739.8834198632 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.1 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 152.977437040 EX = -112.124769099 EC = -5.120529931 EX+EC = -117.245299029 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 39.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.2802667907374143 0.00e+00 1.92e-03 7.23e-02 1.54e-01 0.700 5.4 2 -780.4842785493863175 -2.04e-01 1.42e-03 6.22e-02 8.92e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -780.5844415823573854 -1.00e-01 7.09e-04 2.95e-02 4.25e-02 0.700 2.7 4 -780.6428733441309760 -5.84e-02 1.51e-03 5.73e-02 2.60e-02 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7664672925691320 -1.24e-01 1.29e-04 7.86e-03 3.07e-03 2.7 *** Restarting incremental Fock matrix formation *** 6 -780.7666554209861260 -1.88e-04 7.41e-05 3.68e-03 4.81e-04 5.4 7 -780.7666637235399776 -8.30e-06 3.32e-05 2.01e-03 4.43e-04 3.8 8 -780.7666832963761863 -1.96e-05 5.76e-06 2.75e-04 8.54e-05 3.5 9 -780.7666833822324861 -8.59e-08 2.52e-06 1.46e-04 9.10e-05 3.0 10 -780.7666835387301489 -1.56e-07 8.95e-07 4.29e-05 9.36e-06 2.6 11 -780.7666835748666472 -3.61e-08 3.52e-07 1.41e-05 5.35e-06 2.3 12 -780.7666836004580091 -2.56e-08 1.89e-07 1.36e-05 6.49e-07 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.115 sec) Old exchange energy : -62.119777308 Eh New exchange energy : -62.119737436 Eh Exchange energy change after final integration : 0.000039872 Eh Total energy after final integration : -780.766643728 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76664372839900 Eh -21245.74049 eV Components: Nuclear Repulsion : 1739.88341986321097 Eh 47344.63481 eV Electronic Energy : -2520.65010346366898 Eh -68590.37638 eV One Electron Energy: -4488.94629617051578 Eh -122150.43873 eV Two Electron Energy: 1968.29619270684680 Eh 53560.06234 eV Virial components: Potential Energy : -1551.94317505178651 Eh -42230.52075 eV Kinetic Energy : 771.17653132338751 Eh 20984.78026 eV Virial Ratio : 2.01243569016364 DFT components: N(Alpha) : 75.999974714625 electrons N(Beta) : 75.999974714625 electrons N(Total) : 151.999949429249 electrons E(XC) : -58.010145427821 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5591e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3568e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8908e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0714e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4875e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9363e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.815856 -294.3144 1 2.0000 -10.731738 -292.0254 2 2.0000 -10.729235 -291.9573 3 2.0000 -10.726697 -291.8883 4 2.0000 -10.712933 -291.5137 5 2.0000 -10.708116 -291.3827 6 2.0000 -10.693334 -290.9804 7 2.0000 -10.690475 -290.9026 8 2.0000 -10.690457 -290.9021 9 2.0000 -10.690064 -290.8914 10 2.0000 -10.681124 -290.6482 11 2.0000 -10.677744 -290.5562 12 2.0000 -10.677621 -290.5528 13 2.0000 -10.669110 -290.3212 14 2.0000 -10.667333 -290.2729 15 2.0000 -10.663954 -290.1809 16 2.0000 -10.663745 -290.1753 17 2.0000 -10.643822 -289.6331 18 2.0000 -10.643234 -289.6171 19 2.0000 -10.635576 -289.4087 20 2.0000 -1.142929 -31.1007 21 2.0000 -1.080268 -29.3956 22 2.0000 -1.044396 -28.4195 23 2.0000 -1.031674 -28.0733 24 2.0000 -0.999180 -27.1891 25 2.0000 -0.986346 -26.8398 26 2.0000 -0.948620 -25.8133 27 2.0000 -0.932653 -25.3788 28 2.0000 -0.919616 -25.0240 29 2.0000 -0.905022 -24.6269 30 2.0000 -0.899072 -24.4650 31 2.0000 -0.877819 -23.8867 32 2.0000 -0.847043 -23.0492 33 2.0000 -0.832979 -22.6665 34 2.0000 -0.826101 -22.4794 35 2.0000 -0.786645 -21.4057 36 2.0000 -0.764778 -20.8107 37 2.0000 -0.744610 -20.2619 38 2.0000 -0.714643 -19.4464 39 2.0000 -0.710098 -19.3228 40 2.0000 -0.700406 -19.0590 41 2.0000 -0.696524 -18.9534 42 2.0000 -0.687031 -18.6951 43 2.0000 -0.682238 -18.5647 44 2.0000 -0.656702 -17.8698 45 2.0000 -0.651664 -17.7327 46 2.0000 -0.648899 -17.6574 47 2.0000 -0.625643 -17.0246 48 2.0000 -0.620791 -16.8926 49 2.0000 -0.617798 -16.8111 50 2.0000 -0.614717 -16.7273 51 2.0000 -0.609375 -16.5819 52 2.0000 -0.604543 -16.4505 53 2.0000 -0.596486 -16.2312 54 2.0000 -0.591402 -16.0929 55 2.0000 -0.582496 -15.8505 56 2.0000 -0.579931 -15.7807 57 2.0000 -0.571779 -15.5589 58 2.0000 -0.568976 -15.4826 59 2.0000 -0.565491 -15.3878 60 2.0000 -0.558651 -15.2017 61 2.0000 -0.551304 -15.0018 62 2.0000 -0.544469 -14.8157 63 2.0000 -0.541557 -14.7365 64 2.0000 -0.537236 -14.6189 65 2.0000 -0.526245 -14.3199 66 2.0000 -0.524368 -14.2688 67 2.0000 -0.515997 -14.0410 68 2.0000 -0.511876 -13.9289 69 2.0000 -0.506616 -13.7857 70 2.0000 -0.503972 -13.7138 71 2.0000 -0.491272 -13.3682 72 2.0000 -0.488705 -13.2983 73 2.0000 -0.469997 -12.7893 74 2.0000 -0.464936 -12.6515 75 2.0000 -0.405980 -11.0473 76 0.0000 -0.219848 -5.9824 77 0.0000 -0.072599 -1.9755 78 0.0000 -0.046225 -1.2578 79 0.0000 -0.039187 -1.0663 80 0.0000 -0.033627 -0.9150 81 0.0000 -0.024048 -0.6544 82 0.0000 -0.019374 -0.5272 83 0.0000 0.002557 0.0696 84 0.0000 0.004459 0.1213 85 0.0000 0.007021 0.1910 86 0.0000 0.010145 0.2761 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.070099 1 C : -0.024721 2 C : -0.322595 3 C : 0.011353 4 C : 0.064167 5 C : 0.035635 6 C : -0.388938 7 C : -0.014296 8 C : -0.026409 9 C : -0.045983 10 C : 0.020600 11 C : 0.021431 12 C : -0.428779 13 C : 0.012170 14 C : 0.035277 15 C : -0.049362 16 C : 0.056895 17 C : 0.023464 18 C : -0.099996 19 C : 0.079428 20 H : 0.055732 21 H : 0.073022 22 H : 0.042824 23 H : 0.059962 24 H : 0.034429 25 H : 0.053877 26 H : 0.053090 27 H : 0.038574 28 H : 0.051433 29 H : 0.054020 30 H : 0.102782 31 H : 0.072115 32 H : 0.083526 33 H : 0.126452 34 H : 0.110870 35 H : 0.072060 36 H : 0.073644 37 H : 0.066212 38 H : 0.054679 39 H : 0.060946 40 H : 0.078237 41 H : 0.039642 42 H : 0.062010 43 H : 0.072366 44 H : 0.053105 45 H : 0.112569 46 H : 0.062235 47 H : 0.067588 48 H : 0.065162 49 H : 0.045061 50 H : 0.031732 51 H : 0.051143 52 H : 0.029659 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.136956 s : 3.136956 pz : 0.963087 p : 2.907846 px : 0.979191 py : 0.965567 dz2 : 0.002259 d : 0.025298 dxz : 0.007267 dyz : 0.003428 dx2y2 : 0.006669 dxy : 0.005675 1 C s : 3.152233 s : 3.152233 pz : 0.941097 p : 2.840745 px : 0.939437 py : 0.960211 dz2 : 0.004038 d : 0.031743 dxz : 0.008435 dyz : 0.004404 dx2y2 : 0.008156 dxy : 0.006709 2 C s : 3.222732 s : 3.222732 pz : 1.045470 p : 3.053249 px : 1.000357 py : 1.007422 dz2 : 0.010120 d : 0.046614 dxz : 0.010606 dyz : 0.007343 dx2y2 : 0.009180 dxy : 0.009364 3 C s : 3.018592 s : 3.018592 pz : 0.909526 p : 2.944537 px : 1.005666 py : 1.029346 dz2 : 0.006103 d : 0.025518 dxz : 0.007602 dyz : 0.002644 dx2y2 : 0.004640 dxy : 0.004529 4 C s : 2.996781 s : 2.996781 pz : 0.987317 p : 2.906876 px : 0.958766 py : 0.960794 dz2 : 0.007835 d : 0.032176 dxz : 0.005688 dyz : 0.004586 dx2y2 : 0.006171 dxy : 0.007897 5 C s : 3.000852 s : 3.000852 pz : 1.024624 p : 2.931392 px : 0.941120 py : 0.965647 dz2 : 0.009838 d : 0.032121 dxz : 0.005559 dyz : 0.002179 dx2y2 : 0.007846 dxy : 0.006699 6 C s : 3.255472 s : 3.255472 pz : 1.020318 p : 3.088413 px : 0.978001 py : 1.090093 dz2 : 0.006109 d : 0.045052 dxz : 0.011832 dyz : 0.007556 dx2y2 : 0.010600 dxy : 0.008956 7 C s : 3.044124 s : 3.044124 pz : 0.878632 p : 2.945995 px : 1.037499 py : 1.029864 dz2 : 0.006257 d : 0.024177 dxz : 0.005171 dyz : 0.003255 dx2y2 : 0.006606 dxy : 0.002888 8 C s : 3.295185 s : 3.295185 pz : 0.608429 p : 2.685904 px : 0.994526 py : 1.082949 dz2 : 0.006519 d : 0.045320 dxz : 0.005838 dyz : 0.008994 dx2y2 : 0.012079 dxy : 0.011891 9 C s : 2.985429 s : 2.985429 pz : 1.046604 p : 3.029001 px : 1.051439 py : 0.930958 dz2 : 0.006765 d : 0.031552 dxz : 0.006328 dyz : 0.004524 dx2y2 : 0.008142 dxy : 0.005793 10 C s : 2.965529 s : 2.965529 pz : 1.027453 p : 2.983023 px : 0.923584 py : 1.031986 dz2 : 0.007039 d : 0.030848 dxz : 0.006594 dyz : 0.003492 dx2y2 : 0.007456 dxy : 0.006266 11 C s : 3.018027 s : 3.018027 pz : 0.987574 p : 2.929400 px : 1.014910 py : 0.926916 dz2 : 0.007228 d : 0.031142 dxz : 0.003604 dyz : 0.006681 dx2y2 : 0.005499 dxy : 0.008131 12 C s : 3.299012 s : 3.299012 pz : 1.085307 p : 3.082779 px : 0.934963 py : 1.062508 dz2 : 0.011569 d : 0.046988 dxz : 0.007079 dyz : 0.010261 dx2y2 : 0.009394 dxy : 0.008685 13 C s : 3.022132 s : 3.022132 pz : 0.910166 p : 2.940468 px : 1.039417 py : 0.990884 dz2 : 0.006166 d : 0.025231 dxz : 0.003116 dyz : 0.006844 dx2y2 : 0.004873 dxy : 0.004232 14 C s : 3.004972 s : 3.004972 pz : 1.000292 p : 2.934623 px : 0.973866 py : 0.960465 dz2 : 0.005338 d : 0.025128 dxz : 0.002119 dyz : 0.007132 dx2y2 : 0.004814 dxy : 0.005724 15 C s : 3.046454 s : 3.046454 pz : 0.999126 p : 2.964974 px : 0.957991 py : 1.007857 dz2 : 0.007893 d : 0.037934 dxz : 0.005147 dyz : 0.005158 dx2y2 : 0.007831 dxy : 0.011906 16 C s : 2.958509 s : 2.958509 pz : 1.015246 p : 2.953438 px : 1.014117 py : 0.924075 dz2 : 0.005294 d : 0.031158 dxz : 0.006167 dyz : 0.007666 dx2y2 : 0.007500 dxy : 0.004531 17 C s : 2.999253 s : 2.999253 pz : 1.006663 p : 2.944477 px : 0.926545 py : 1.011269 dz2 : 0.008851 d : 0.032806 dxz : 0.007588 dyz : 0.002847 dx2y2 : 0.007605 dxy : 0.005915 18 C s : 3.095803 s : 3.095803 pz : 1.035344 p : 2.965020 px : 1.006439 py : 0.923236 dz2 : 0.010329 d : 0.039174 dxz : 0.006837 dyz : 0.003852 dx2y2 : 0.009414 dxy : 0.008743 19 C s : 2.999312 s : 2.999312 pz : 0.988181 p : 2.889345 px : 0.899247 py : 1.001918 dz2 : 0.009342 d : 0.031915 dxz : 0.006516 dyz : 0.001905 dx2y2 : 0.008468 dxy : 0.005684 20 H s : 0.921795 s : 0.921795 pz : 0.009062 p : 0.022474 px : 0.004151 py : 0.009260 21 H s : 0.904105 s : 0.904105 pz : 0.009185 p : 0.022874 px : 0.009466 py : 0.004223 22 H s : 0.935519 s : 0.935519 pz : 0.009217 p : 0.021657 px : 0.003179 py : 0.009261 23 H s : 0.918237 s : 0.918237 pz : 0.003219 p : 0.021801 px : 0.004925 py : 0.013657 24 H s : 0.943672 s : 0.943672 pz : 0.008335 p : 0.021898 px : 0.008916 py : 0.004648 25 H s : 0.924230 s : 0.924230 pz : 0.003976 p : 0.021893 px : 0.010927 py : 0.006990 26 H s : 0.925950 s : 0.925950 pz : 0.004866 p : 0.020960 px : 0.009728 py : 0.006366 27 H s : 0.940613 s : 0.940613 pz : 0.013559 p : 0.020814 px : 0.003402 py : 0.003852 28 H s : 0.927798 s : 0.927798 pz : 0.013597 p : 0.020769 px : 0.003217 py : 0.003955 29 H s : 0.925334 s : 0.925334 pz : 0.003832 p : 0.020646 px : 0.003265 py : 0.013549 30 H s : 0.874043 s : 0.874043 pz : 0.008057 p : 0.023175 px : 0.009044 py : 0.006075 31 H s : 0.905403 s : 0.905403 pz : 0.003945 p : 0.022482 px : 0.013299 py : 0.005237 32 H s : 0.894655 s : 0.894655 pz : 0.003107 p : 0.021819 px : 0.004090 py : 0.014622 33 H s : 0.850464 s : 0.850464 pz : 0.007185 p : 0.023084 px : 0.010665 py : 0.005233 34 H s : 0.865774 s : 0.865774 pz : 0.011890 p : 0.023357 px : 0.003656 py : 0.007811 35 H s : 0.905954 s : 0.905954 pz : 0.014021 p : 0.021985 px : 0.003883 py : 0.004080 36 H s : 0.904509 s : 0.904509 pz : 0.004956 p : 0.021848 px : 0.004432 py : 0.012459 37 H s : 0.912497 s : 0.912497 pz : 0.004727 p : 0.021291 px : 0.011156 py : 0.005408 38 H s : 0.924105 s : 0.924105 pz : 0.012846 p : 0.021216 px : 0.003929 py : 0.004440 39 H s : 0.917299 s : 0.917299 pz : 0.007207 p : 0.021755 px : 0.004632 py : 0.009915 40 H s : 0.899664 s : 0.899664 pz : 0.003375 p : 0.022100 px : 0.014306 py : 0.004418 41 H s : 0.938751 s : 0.938751 pz : 0.004372 p : 0.021607 px : 0.006393 py : 0.010842 42 H s : 0.915641 s : 0.915641 pz : 0.008223 p : 0.022350 px : 0.004208 py : 0.009918 43 H s : 0.905422 s : 0.905422 pz : 0.004213 p : 0.022212 px : 0.012848 py : 0.005151 44 H s : 0.925001 s : 0.925001 pz : 0.012476 p : 0.021894 px : 0.004230 py : 0.005188 45 H s : 0.864940 s : 0.864940 pz : 0.014931 p : 0.022491 px : 0.004362 py : 0.003198 46 H s : 0.916103 s : 0.916103 pz : 0.010368 p : 0.021662 px : 0.003811 py : 0.007483 47 H s : 0.910403 s : 0.910403 pz : 0.006379 p : 0.022009 px : 0.011159 py : 0.004472 48 H s : 0.913452 s : 0.913452 pz : 0.003634 p : 0.021386 px : 0.003862 py : 0.013889 49 H s : 0.933903 s : 0.933903 pz : 0.013087 p : 0.021036 px : 0.003616 py : 0.004333 50 H s : 0.948822 s : 0.948822 pz : 0.013194 p : 0.019446 px : 0.003030 py : 0.003222 51 H s : 0.927994 s : 0.927994 pz : 0.003857 p : 0.020863 px : 0.003389 py : 0.013618 52 H s : 0.949441 s : 0.949441 pz : 0.013688 p : 0.020901 px : 0.003120 py : 0.004092 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.039749 1 C : -0.029005 2 C : -0.063502 3 C : -0.044938 4 C : -0.019060 5 C : -0.023136 6 C : -0.061113 7 C : -0.010288 8 C : 0.269006 9 C : -0.044680 10 C : -0.037689 11 C : -0.029307 12 C : -0.043508 13 C : -0.050228 14 C : -0.041527 15 C : -0.036920 16 C : -0.027412 17 C : -0.028471 18 C : -0.026703 19 C : -0.021252 20 H : 0.028386 21 H : 0.041369 22 H : 0.033501 23 H : 0.039240 24 H : 0.016065 25 H : 0.035587 26 H : 0.039479 27 H : 0.031789 28 H : 0.032515 29 H : 0.031552 30 H : 0.055707 31 H : 0.038854 32 H : 0.041993 33 H : 0.086490 34 H : 0.085758 35 H : 0.048543 36 H : 0.051615 37 H : 0.045043 38 H : 0.038193 39 H : 0.032933 40 H : 0.048270 41 H : 0.023326 42 H : 0.034323 43 H : 0.045712 44 H : 0.034977 45 H : 0.105670 46 H : 0.047587 47 H : 0.042399 48 H : 0.046799 49 H : 0.030096 50 H : 0.029634 51 H : 0.039492 52 H : 0.026586 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882627 s : 2.882627 pz : 1.017382 p : 3.088383 px : 1.060156 py : 1.010845 dz2 : 0.006706 d : 0.068738 dxz : 0.019905 dyz : 0.009403 dx2y2 : 0.017366 dxy : 0.015359 1 C s : 2.878852 s : 2.878852 pz : 0.996300 p : 3.063780 px : 1.054758 py : 1.012722 dz2 : 0.010955 d : 0.086373 dxz : 0.023332 dyz : 0.012119 dx2y2 : 0.021530 dxy : 0.018438 2 C s : 2.840513 s : 2.840513 pz : 1.053415 p : 3.108604 px : 1.023764 py : 1.031424 dz2 : 0.025622 d : 0.114385 dxz : 0.026653 dyz : 0.015448 dx2y2 : 0.022989 dxy : 0.023673 3 C s : 2.838854 s : 2.838854 pz : 1.006899 p : 3.135852 px : 1.056478 py : 1.072476 dz2 : 0.017975 d : 0.070231 dxz : 0.020779 dyz : 0.007169 dx2y2 : 0.012173 dxy : 0.012135 4 C s : 2.834773 s : 2.834773 pz : 1.051205 p : 3.098064 px : 1.019848 py : 1.027011 dz2 : 0.020858 d : 0.086223 dxz : 0.015617 dyz : 0.011354 dx2y2 : 0.018010 dxy : 0.020384 5 C s : 2.835151 s : 2.835151 pz : 1.060463 p : 3.101687 px : 1.008017 py : 1.033207 dz2 : 0.025704 d : 0.086298 dxz : 0.015182 dyz : 0.005485 dx2y2 : 0.021009 dxy : 0.018918 6 C s : 2.846420 s : 2.846420 pz : 1.011814 p : 3.100903 px : 1.016944 py : 1.072145 dz2 : 0.016030 d : 0.113791 dxz : 0.029189 dyz : 0.015969 dx2y2 : 0.028521 dxy : 0.024081 7 C s : 2.839408 s : 2.839408 pz : 0.959485 p : 3.104822 px : 1.075882 py : 1.069455 dz2 : 0.017615 d : 0.066058 dxz : 0.014252 dyz : 0.009364 dx2y2 : 0.017654 dxy : 0.007173 8 C s : 2.924495 s : 2.924495 pz : 0.596764 p : 2.700005 px : 1.021806 py : 1.081435 dz2 : 0.013081 d : 0.106494 dxz : 0.014005 dyz : 0.018500 dx2y2 : 0.030700 dxy : 0.030208 9 C s : 2.825374 s : 2.825374 pz : 1.059882 p : 3.134032 px : 1.061442 py : 1.012708 dz2 : 0.015001 d : 0.085273 dxz : 0.017314 dyz : 0.014053 dx2y2 : 0.024071 dxy : 0.014835 10 C s : 2.828207 s : 2.828207 pz : 1.062075 p : 3.127848 px : 1.007095 py : 1.058677 dz2 : 0.019402 d : 0.081634 dxz : 0.017090 dyz : 0.008057 dx2y2 : 0.018470 dxy : 0.018615 11 C s : 2.836057 s : 2.836057 pz : 1.052963 p : 3.109218 px : 1.040393 py : 1.015862 dz2 : 0.019249 d : 0.084032 dxz : 0.008796 dyz : 0.019191 dx2y2 : 0.014036 dxy : 0.022761 12 C s : 2.850174 s : 2.850174 pz : 1.057074 p : 3.079518 px : 0.970470 py : 1.051974 dz2 : 0.028795 d : 0.113815 dxz : 0.014518 dyz : 0.024698 dx2y2 : 0.023282 dxy : 0.022523 13 C s : 2.839058 s : 2.839058 pz : 1.007691 p : 3.141057 px : 1.078578 py : 1.054788 dz2 : 0.018828 d : 0.070113 dxz : 0.008160 dyz : 0.018629 dx2y2 : 0.013334 dxy : 0.011162 14 C s : 2.838597 s : 2.838597 pz : 1.059288 p : 3.133262 px : 1.043363 py : 1.030611 dz2 : 0.014306 d : 0.069668 dxz : 0.005980 dyz : 0.019682 dx2y2 : 0.012508 dxy : 0.017191 15 C s : 2.843716 s : 2.843716 pz : 1.016187 p : 3.093872 px : 1.032412 py : 1.045272 dz2 : 0.021239 d : 0.099333 dxz : 0.011199 dyz : 0.012234 dx2y2 : 0.022982 dxy : 0.031679 16 C s : 2.826654 s : 2.826654 pz : 1.067976 p : 3.117098 px : 1.053108 py : 0.996015 dz2 : 0.011711 d : 0.083660 dxz : 0.018047 dyz : 0.020509 dx2y2 : 0.022025 dxy : 0.011369 17 C s : 2.827454 s : 2.827454 pz : 1.045660 p : 3.113441 px : 1.009763 py : 1.058018 dz2 : 0.023333 d : 0.087576 dxz : 0.020392 dyz : 0.006553 dx2y2 : 0.020186 dxy : 0.017112 18 C s : 2.833288 s : 2.833288 pz : 1.063645 p : 3.090626 px : 1.036342 py : 0.990639 dz2 : 0.027284 d : 0.102789 dxz : 0.017459 dyz : 0.009475 dx2y2 : 0.025861 dxy : 0.022711 19 C s : 2.835397 s : 2.835397 pz : 1.043575 p : 3.099114 px : 1.002578 py : 1.052961 dz2 : 0.024749 d : 0.086740 dxz : 0.017785 dyz : 0.004871 dx2y2 : 0.023063 dxy : 0.016273 20 H s : 0.905003 s : 0.905003 pz : 0.026820 p : 0.066612 px : 0.012615 py : 0.027177 21 H s : 0.890837 s : 0.890837 pz : 0.027212 p : 0.067794 px : 0.026603 py : 0.013980 22 H s : 0.899108 s : 0.899108 pz : 0.028374 p : 0.067391 px : 0.011469 py : 0.027548 23 H s : 0.895832 s : 0.895832 pz : 0.011747 p : 0.064928 px : 0.014451 py : 0.038730 24 H s : 0.918552 s : 0.918552 pz : 0.026251 p : 0.065383 px : 0.025738 py : 0.013395 25 H s : 0.899261 s : 0.899261 pz : 0.014024 p : 0.065152 px : 0.030842 py : 0.020285 26 H s : 0.894465 s : 0.894465 pz : 0.015079 p : 0.066055 px : 0.028834 py : 0.022142 27 H s : 0.902470 s : 0.902470 pz : 0.038605 p : 0.065741 px : 0.012411 py : 0.014724 28 H s : 0.901115 s : 0.901115 pz : 0.039545 p : 0.066370 px : 0.014109 py : 0.012716 29 H s : 0.901444 s : 0.901444 pz : 0.013249 p : 0.067004 px : 0.013865 py : 0.039890 30 H s : 0.875050 s : 0.875050 pz : 0.025375 p : 0.069243 px : 0.026045 py : 0.017823 31 H s : 0.892287 s : 0.892287 pz : 0.014769 p : 0.068859 px : 0.038210 py : 0.015881 32 H s : 0.891280 s : 0.891280 pz : 0.012187 p : 0.066727 px : 0.012469 py : 0.042072 33 H s : 0.843736 s : 0.843736 pz : 0.020676 p : 0.069775 px : 0.033060 py : 0.016039 34 H s : 0.845185 s : 0.845185 pz : 0.033829 p : 0.069057 px : 0.013272 py : 0.021957 35 H s : 0.884718 s : 0.884718 pz : 0.039216 p : 0.066739 px : 0.013697 py : 0.013826 36 H s : 0.881327 s : 0.881327 pz : 0.015435 p : 0.067058 px : 0.015148 py : 0.036475 37 H s : 0.888660 s : 0.888660 pz : 0.014820 p : 0.066297 px : 0.033121 py : 0.018355 38 H s : 0.895645 s : 0.895645 pz : 0.037206 p : 0.066162 px : 0.013805 py : 0.015152 39 H s : 0.901955 s : 0.901955 pz : 0.023141 p : 0.065113 px : 0.013708 py : 0.028264 40 H s : 0.886311 s : 0.886311 pz : 0.012416 p : 0.065419 px : 0.040334 py : 0.012670 41 H s : 0.912046 s : 0.912046 pz : 0.015224 p : 0.064628 px : 0.018741 py : 0.030663 42 H s : 0.899351 s : 0.899351 pz : 0.023693 p : 0.066326 px : 0.013200 py : 0.029432 43 H s : 0.889074 s : 0.889074 pz : 0.012251 p : 0.065214 px : 0.036978 py : 0.015984 44 H s : 0.900452 s : 0.900452 pz : 0.035320 p : 0.064571 px : 0.013394 py : 0.015857 45 H s : 0.824383 s : 0.824383 pz : 0.040674 p : 0.069947 px : 0.016261 py : 0.013011 46 H s : 0.885742 s : 0.885742 pz : 0.030670 p : 0.066671 px : 0.013539 py : 0.022463 47 H s : 0.889161 s : 0.889161 pz : 0.019610 p : 0.068440 px : 0.033951 py : 0.014879 48 H s : 0.887064 s : 0.887064 pz : 0.012135 p : 0.066137 px : 0.014325 py : 0.039677 49 H s : 0.904089 s : 0.904089 pz : 0.037991 p : 0.065815 px : 0.013765 py : 0.014059 50 H s : 0.903057 s : 0.903057 pz : 0.038499 p : 0.067308 px : 0.014914 py : 0.013896 51 H s : 0.894755 s : 0.894755 pz : 0.012480 p : 0.065753 px : 0.013421 py : 0.039852 52 H s : 0.907391 s : 0.907391 pz : 0.039587 p : 0.066023 px : 0.013018 py : 0.013418 ***************************** * 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 6.0701 6.0000 -0.0701 3.9409 3.9409 0.0000 1 C 6.0247 6.0000 -0.0247 3.9611 3.9611 0.0000 2 C 6.3226 6.0000 -0.3226 4.0084 4.0084 0.0000 3 C 5.9886 6.0000 0.0114 3.8817 3.8817 0.0000 4 C 5.9358 6.0000 0.0642 3.9641 3.9641 -0.0000 5 C 5.9644 6.0000 0.0356 3.9771 3.9771 -0.0000 6 C 6.3889 6.0000 -0.3889 3.8861 3.8861 0.0000 7 C 6.0143 6.0000 -0.0143 3.8780 3.8780 -0.0000 8 C 6.0264 6.0000 -0.0264 3.6530 3.6530 0.0000 9 C 6.0460 6.0000 -0.0460 3.9575 3.9575 -0.0000 10 C 5.9794 6.0000 0.0206 4.0392 4.0392 0.0000 11 C 5.9786 6.0000 0.0214 3.9300 3.9300 0.0000 12 C 6.4288 6.0000 -0.4288 4.1240 4.1240 0.0000 13 C 5.9878 6.0000 0.0122 3.8552 3.8552 0.0000 14 C 5.9647 6.0000 0.0353 3.9001 3.9001 0.0000 15 C 6.0494 6.0000 -0.0494 3.8200 3.8200 -0.0000 16 C 5.9431 6.0000 0.0569 4.0050 4.0050 -0.0000 17 C 5.9765 6.0000 0.0235 3.9933 3.9933 0.0000 18 C 6.1000 6.0000 -0.1000 3.9636 3.9636 0.0000 19 C 5.9206 6.0000 0.0794 3.9064 3.9064 -0.0000 20 H 0.9443 1.0000 0.0557 0.9783 0.9783 -0.0000 21 H 0.9270 1.0000 0.0730 0.9734 0.9734 -0.0000 22 H 0.9572 1.0000 0.0428 0.9856 0.9856 0.0000 23 H 0.9400 1.0000 0.0600 0.9909 0.9909 0.0000 24 H 0.9656 1.0000 0.0344 0.9890 0.9890 0.0000 25 H 0.9461 1.0000 0.0539 0.9975 0.9975 0.0000 26 H 0.9469 1.0000 0.0531 0.9883 0.9883 -0.0000 27 H 0.9614 1.0000 0.0386 0.9926 0.9926 -0.0000 28 H 0.9486 1.0000 0.0514 0.9838 0.9838 0.0000 29 H 0.9460 1.0000 0.0540 0.9773 0.9773 -0.0000 30 H 0.8972 1.0000 0.1028 1.0020 1.0020 0.0000 31 H 0.9279 1.0000 0.0721 1.0121 1.0121 -0.0000 32 H 0.9165 1.0000 0.0835 0.9919 0.9919 -0.0000 33 H 0.8735 1.0000 0.1265 0.9813 0.9813 0.0000 34 H 0.8891 1.0000 0.1109 0.9920 0.9920 -0.0000 35 H 0.9279 1.0000 0.0721 0.9741 0.9741 0.0000 36 H 0.9264 1.0000 0.0736 0.9734 0.9734 -0.0000 37 H 0.9338 1.0000 0.0662 0.9827 0.9827 0.0000 38 H 0.9453 1.0000 0.0547 0.9820 0.9820 0.0000 39 H 0.9391 1.0000 0.0609 0.9928 0.9928 -0.0000 40 H 0.9218 1.0000 0.0782 0.9911 0.9911 0.0000 41 H 0.9604 1.0000 0.0396 0.9890 0.9890 0.0000 42 H 0.9380 1.0000 0.0620 0.9889 0.9889 0.0000 43 H 0.9276 1.0000 0.0724 0.9896 0.9896 0.0000 44 H 0.9469 1.0000 0.0531 0.9899 0.9899 0.0000 45 H 0.8874 1.0000 0.1126 0.9719 0.9719 -0.0000 46 H 0.9378 1.0000 0.0622 0.9766 0.9766 -0.0000 47 H 0.9324 1.0000 0.0676 0.9907 0.9907 -0.0000 48 H 0.9348 1.0000 0.0652 0.9797 0.9797 0.0000 49 H 0.9549 1.0000 0.0451 0.9896 0.9896 0.0000 50 H 0.9683 1.0000 0.0317 0.9778 0.9778 0.0000 51 H 0.9489 1.0000 0.0511 0.9861 0.9861 -0.0000 52 H 0.9703 1.0000 0.0297 0.9928 0.9928 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0055 B( 0-C , 20-H ) : 0.9579 B( 0-C , 21-H ) : 0.9465 B( 1-C , 2-C ) : 0.9654 B( 1-C , 22-H ) : 0.9693 B( 2-C , 3-C ) : 1.0095 B( 2-C , 4-C ) : 1.0110 B( 2-C , 19-C ) : 1.0070 B( 3-C , 23-H ) : 0.9645 B( 3-C , 24-H ) : 0.9656 B( 3-C , 25-H ) : 0.9633 B( 4-C , 5-C ) : 1.0882 B( 4-C , 26-H ) : 0.9305 B( 4-C , 27-H ) : 0.9371 B( 5-C , 6-C ) : 1.0133 B( 5-C , 28-H ) : 0.9350 B( 5-C , 29-H ) : 0.9152 B( 6-C , 7-C ) : 0.9068 B( 6-C , 8-C ) : 1.0103 B( 6-C , 18-C ) : 0.9550 B( 7-C , 30-H ) : 0.9452 B( 7-C , 31-H ) : 0.9475 B( 7-C , 32-H ) : 0.9574 B( 8-C , 9-C ) : 1.1067 B( 8-C , 15-C ) : 1.1267 B( 8-C , 45-H ) : 0.1359 B( 9-C , 10-C ) : 1.0723 B( 9-C , 33-H ) : 0.8671 B( 9-C , 34-H ) : 0.8717 B( 10-C , 11-C ) : 1.0734 B( 10-C , 35-H ) : 0.9414 B( 10-C , 36-H ) : 0.9323 B( 11-C , 12-C ) : 0.9999 B( 11-C , 37-H ) : 0.9413 B( 11-C , 38-H ) : 0.9442 B( 12-C , 13-C ) : 1.0098 B( 12-C , 14-C ) : 1.0491 B( 12-C , 15-C ) : 0.9264 B( 13-C , 39-H ) : 0.9610 B( 13-C , 40-H ) : 0.9567 B( 13-C , 41-H ) : 0.9575 B( 14-C , 42-H ) : 0.9570 B( 14-C , 43-H ) : 0.9584 B( 14-C , 44-H ) : 0.9607 B( 15-C , 16-C ) : 1.0190 B( 15-C , 45-H ) : 0.7808 B( 16-C , 17-C ) : 1.0922 B( 16-C , 46-H ) : 0.9206 B( 16-C , 47-H ) : 0.9422 B( 17-C , 18-C ) : 1.0382 B( 17-C , 48-H ) : 0.9291 B( 17-C , 49-H ) : 0.9366 B( 18-C , 19-C ) : 1.0528 B( 18-C , 50-H ) : 0.9185 B( 19-C , 51-H ) : 0.9311 B( 19-C , 52-H ) : 0.9338 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 46 sec Total time .... 46.247 sec Sum of individual times .... 46.140 sec ( 99.8%) SCF preparation .... 0.262 sec ( 0.6%) Fock matrix formation .... 45.023 sec ( 97.4%) Startup .... 0.022 sec ( 0.0% of F) Split-RI-J .... 2.223 sec ( 4.9% of F) Chain of spheres X .... 32.279 sec ( 71.7% of F) XC integration .... 10.390 sec ( 23.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.796 sec ( 17.3% of XC) Density eval. .... 4.174 sec ( 40.2% of XC) XC-Functional eval. .... 0.380 sec ( 3.7% of XC) XC-Potential eval. .... 2.978 sec ( 28.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.072 sec ( 0.2%) Total Energy calculation .... 0.039 sec ( 0.1%) Population analysis .... 0.041 sec ( 0.1%) Orbital Transformation .... 0.084 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.337 sec ( 0.7%) SOSCF solution .... 0.282 sec ( 0.6%) Finished LeanSCF after 46.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1693, -0.0222, 0.0012) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.766643728399 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.5 sec) XC gradient ... done ( 5.3 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000194787 -0.000075538 -0.000262105 2 C : 0.000095682 0.000121021 -0.000007602 3 C : 0.000385467 -0.000134365 -0.000318575 4 C : -0.000077697 -0.000065389 -0.000137755 5 C : 0.000118808 -0.000201050 0.000076278 6 C : -0.000015945 0.000079043 -0.000023921 7 C : -0.000124146 0.000165132 -0.000303016 8 C : -0.000000800 0.000050678 0.000099987 9 C : 0.000050618 0.000216365 -0.000042124 10 C : -0.000016529 -0.000121646 0.000010833 11 C : 0.000071419 -0.000080778 -0.000097618 12 C : 0.000014890 0.000007493 -0.000221461 13 C : -0.000108432 -0.000055301 -0.000012218 14 C : 0.000078034 -0.000187978 -0.000017713 15 C : -0.000012183 -0.000066333 0.000023519 16 C : -0.000072478 -0.000102251 0.000062775 17 C : -0.000046413 0.000130322 0.000066692 18 C : -0.000077398 -0.000067250 0.000225233 19 C : -0.000149361 0.000250353 -0.000350536 20 C : 0.000181393 0.000034607 0.000132076 21 H : 0.000071401 -0.000003684 0.000261427 22 H : -0.000385117 0.000026103 0.000248589 23 H : -0.000276958 -0.000010254 -0.000118496 24 H : -0.000010490 0.000037191 -0.000158777 25 H : -0.000089875 -0.000069029 -0.000064110 26 H : -0.000066301 -0.000145303 -0.000062079 27 H : -0.000044444 0.000007709 0.000228207 28 H : -0.000135265 0.000015972 -0.000159793 29 H : 0.000039690 -0.000271227 0.000382036 30 H : -0.000006833 0.000142716 -0.000170113 31 H : 0.000054394 0.000252075 0.000007517 32 H : 0.000245276 0.000041856 0.000093718 33 H : 0.000035969 -0.000098929 0.000091562 34 H : -0.000049966 -0.000091919 0.000470353 35 H : -0.000059999 0.000089689 0.000038241 36 H : -0.000045946 -0.000224763 0.000124520 37 H : 0.000102026 0.000079695 -0.000237264 38 H : -0.000097322 0.000292475 -0.000463599 39 H : -0.000033889 0.000125025 0.000008860 40 H : 0.000136134 -0.000211089 0.000049405 41 H : 0.000073013 -0.000272785 -0.000082993 42 H : 0.000008578 -0.000135245 -0.000077979 43 H : 0.000083981 -0.000018665 0.000042715 44 H : -0.000061324 0.000071597 0.000075820 45 H : 0.000100232 0.000143921 0.000176157 46 H : 0.000008452 -0.000051473 0.000054758 47 H : 0.000340208 0.000021305 0.000344595 48 H : 0.000057829 -0.000111782 0.000162599 49 H : 0.000006955 0.000019386 0.000008214 50 H : -0.000398451 0.000308915 -0.000164049 51 H : 0.000026780 -0.000057745 0.000127862 52 H : -0.000034104 -0.000016744 -0.000015562 53 H : -0.000084349 0.000217874 -0.000125086 Difference to translation invariance: : -0.0000000001 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002400592 0.0008096184 -0.0001699703 Norm of the Cartesian gradient ... 0.0019535813 RMS gradient ... 0.0001549291 MAX gradient ... 0.0004703527 ------- TIMINGS ------- Total SCF gradient time .... 20.648 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.145 sec ( 0.7%) RI-J Coulomb gradient .... 0.649 sec ( 3.1%) COSX gradient .... 14.517 sec ( 70.3%) XC gradient .... 5.335 sec ( 25.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1693, -0.0222, 0.0012) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.5 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.2 sec) => RI-J response operators ... done ( 1.9 sec) => Chain of spheres derivative integrals ... done ( 54.2 sec) => Chain of spheres response operator ... done ( 124.5 sec) => XC derivative integrals ... done ( 166.2 sec) => XC response operators ... done ( 77.6 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 434.0 sec geometrical perturbations done (434.1 sec) Property integrals calculated in 434.1 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.169336 -0.022188 0.001221 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (conf4_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (conf4_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (conf4_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3891e-01 ( 50.8 sec 0/159 done) ITERATION 1: ||err||_max = 3.7927e-02 ( 54.6 sec 0/159 done) ITERATION 2: ||err||_max = 1.5270e-02 ( 55.9 sec 0/159 done) ITERATION 3: ||err||_max = 4.4265e-03 ( 55.9 sec 0/159 done) ITERATION 4: ||err||_max = 1.6313e-03 ( 55.6 sec 16/159 done) ITERATION 5: ||err||_max = 6.7634e-04 ( 50.8 sec 75/159 done) ITERATION 6: ||err||_max = 2.2773e-04 ( 30.9 sec 140/159 done) ITERATION 7: ||err||_max = 9.2601e-05 ( 9.9 sec 159/159 done) CP-SCF equations solved in 364.6 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1480.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.169336 -0.022188 0.001221 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 12.6 sec) => RI-J Hessian ... done ( 6.9 sec) => COSX Hessian ... done (224.1 sec) => XC-Hessian ... done ( 63.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -179.21 cm**-1 ***imaginary mode*** 7: -73.28 cm**-1 ***imaginary mode*** 8: -33.56 cm**-1 ***imaginary mode*** 9: 46.49 cm**-1 10: 72.87 cm**-1 11: 116.35 cm**-1 12: 130.34 cm**-1 13: 160.55 cm**-1 14: 183.30 cm**-1 15: 214.32 cm**-1 16: 227.83 cm**-1 17: 229.81 cm**-1 18: 247.40 cm**-1 19: 257.42 cm**-1 20: 266.49 cm**-1 21: 281.08 cm**-1 22: 303.45 cm**-1 23: 307.84 cm**-1 24: 321.50 cm**-1 25: 330.88 cm**-1 26: 341.77 cm**-1 27: 371.44 cm**-1 28: 381.37 cm**-1 29: 386.99 cm**-1 30: 392.63 cm**-1 31: 411.14 cm**-1 32: 436.25 cm**-1 33: 458.46 cm**-1 34: 472.10 cm**-1 35: 487.71 cm**-1 36: 504.32 cm**-1 37: 513.80 cm**-1 38: 548.33 cm**-1 39: 583.05 cm**-1 40: 598.65 cm**-1 41: 640.10 cm**-1 42: 677.56 cm**-1 43: 708.05 cm**-1 44: 731.67 cm**-1 45: 747.60 cm**-1 46: 775.04 cm**-1 47: 813.11 cm**-1 48: 826.22 cm**-1 49: 840.33 cm**-1 50: 858.33 cm**-1 51: 897.68 cm**-1 52: 903.13 cm**-1 53: 907.50 cm**-1 54: 925.83 cm**-1 55: 939.91 cm**-1 56: 950.38 cm**-1 57: 950.80 cm**-1 58: 974.93 cm**-1 59: 978.22 cm**-1 60: 981.63 cm**-1 61: 990.97 cm**-1 62: 993.69 cm**-1 63: 1004.93 cm**-1 64: 1006.27 cm**-1 65: 1023.60 cm**-1 66: 1027.46 cm**-1 67: 1034.02 cm**-1 68: 1044.05 cm**-1 69: 1057.29 cm**-1 70: 1070.87 cm**-1 71: 1090.18 cm**-1 72: 1115.10 cm**-1 73: 1126.35 cm**-1 74: 1140.43 cm**-1 75: 1151.13 cm**-1 76: 1170.15 cm**-1 77: 1175.74 cm**-1 78: 1187.23 cm**-1 79: 1189.12 cm**-1 80: 1197.91 cm**-1 81: 1204.74 cm**-1 82: 1219.37 cm**-1 83: 1231.44 cm**-1 84: 1245.79 cm**-1 85: 1252.54 cm**-1 86: 1260.39 cm**-1 87: 1276.09 cm**-1 88: 1285.04 cm**-1 89: 1300.93 cm**-1 90: 1305.50 cm**-1 91: 1312.11 cm**-1 92: 1324.48 cm**-1 93: 1330.71 cm**-1 94: 1335.93 cm**-1 95: 1349.47 cm**-1 96: 1359.06 cm**-1 97: 1362.10 cm**-1 98: 1368.37 cm**-1 99: 1372.14 cm**-1 100: 1378.05 cm**-1 101: 1381.10 cm**-1 102: 1383.37 cm**-1 103: 1394.82 cm**-1 104: 1401.18 cm**-1 105: 1406.18 cm**-1 106: 1414.10 cm**-1 107: 1425.52 cm**-1 108: 1431.02 cm**-1 109: 1439.80 cm**-1 110: 1444.96 cm**-1 111: 1451.53 cm**-1 112: 1454.39 cm**-1 113: 1458.51 cm**-1 114: 1463.65 cm**-1 115: 1467.70 cm**-1 116: 1469.34 cm**-1 117: 1470.42 cm**-1 118: 1473.81 cm**-1 119: 1476.71 cm**-1 120: 1479.05 cm**-1 121: 1483.04 cm**-1 122: 1487.71 cm**-1 123: 1491.81 cm**-1 124: 1493.10 cm**-1 125: 1749.34 cm**-1 126: 2867.13 cm**-1 127: 3036.05 cm**-1 128: 3040.61 cm**-1 129: 3048.20 cm**-1 130: 3055.48 cm**-1 131: 3059.48 cm**-1 132: 3065.06 cm**-1 133: 3065.25 cm**-1 134: 3070.67 cm**-1 135: 3071.95 cm**-1 136: 3077.55 cm**-1 137: 3082.18 cm**-1 138: 3084.82 cm**-1 139: 3098.17 cm**-1 140: 3105.39 cm**-1 141: 3108.51 cm**-1 142: 3127.42 cm**-1 143: 3131.72 cm**-1 144: 3132.80 cm**-1 145: 3135.63 cm**-1 146: 3137.51 cm**-1 147: 3152.70 cm**-1 148: 3154.78 cm**-1 149: 3156.55 cm**-1 150: 3157.19 cm**-1 151: 3161.16 cm**-1 152: 3165.17 cm**-1 153: 3166.67 cm**-1 154: 3170.31 cm**-1 155: 3181.82 cm**-1 156: 3187.59 cm**-1 157: 3193.53 cm**-1 158: 3272.94 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 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-0.000089 -0.000643 -0.000019 0.000335 106 -0.050053 0.000078 -0.000049 -0.000343 -0.000015 0.000233 107 -0.385429 0.000593 -0.000326 -0.002746 -0.000070 0.001823 108 -0.160284 0.000266 -0.000183 -0.000997 -0.000072 0.000979 109 0.459116 -0.000751 0.000536 0.003705 0.000188 -0.004045 110 -0.159089 0.000258 -0.000186 -0.001242 -0.000064 0.001307 111 -0.160957 0.000433 -0.000259 -0.002735 -0.000125 0.011821 112 0.089100 -0.000236 0.000145 0.001040 0.000069 -0.006227 113 -0.056256 0.000152 -0.000090 -0.001115 -0.000040 0.004375 114 0.031610 -0.000062 0.000105 0.001902 0.000002 -0.002514 115 0.056626 -0.000104 0.000178 0.003394 -0.000002 -0.003502 116 -0.155385 0.000305 -0.000598 -0.012930 0.000001 0.015208 117 -0.049495 0.000050 -0.000224 -0.000398 -0.000010 -0.004289 118 0.175576 -0.000200 0.000798 0.003176 0.000034 0.012322 119 0.136231 -0.000162 0.000610 0.001520 0.000042 0.011817 120 -0.514829 0.001056 -0.000516 0.003870 -0.000262 -0.004357 121 0.098102 -0.000208 0.000103 -0.000254 0.000050 -0.000131 122 -0.068646 0.000145 -0.000057 0.000969 -0.000037 -0.000319 123 -0.067532 0.000208 0.000278 0.000347 -0.000016 0.005858 124 -0.120724 0.000357 0.000415 0.000745 -0.000033 0.009620 125 0.039224 -0.000127 -0.000164 -0.000617 0.000018 -0.002472 126 0.004403 0.000004 -0.001034 -0.033528 0.000138 0.035774 127 -0.007136 0.000227 -0.012076 -0.383510 0.001394 0.545745 128 -0.001305 0.000175 -0.010321 -0.328239 0.001199 0.468467 129 -0.266202 0.000739 0.006426 0.221243 -0.001059 -0.205254 130 0.118356 -0.000332 -0.002711 -0.094075 0.000459 0.086199 131 0.028688 -0.000083 -0.000347 -0.012974 0.000076 0.008899 132 -0.065189 0.000213 -0.001786 -0.051232 0.000129 0.076623 133 0.089891 -0.000301 0.002433 0.069671 -0.000168 -0.105740 134 -0.227344 0.000753 -0.005637 -0.158948 0.000352 0.241085 135 -0.000633 0.000017 0.000059 -0.001195 0.000017 0.000830 136 0.000550 0.000030 0.000042 0.000292 0.000002 0.000368 137 0.003219 0.000023 0.000403 0.007182 -0.000023 0.005844 138 0.000646 -0.000047 0.000869 0.026795 -0.000070 0.014705 139 -0.004389 0.000102 -0.005852 -0.189667 0.000643 -0.116607 140 0.005866 -0.000130 0.007833 0.253400 -0.000848 0.153980 141 0.016491 -0.000740 0.019755 0.605865 -0.002540 0.460825 142 0.006300 -0.000285 0.007305 0.222647 -0.000891 0.168796 143 0.009773 -0.000442 0.011108 0.339744 -0.001326 0.257710 144 0.000440 0.000162 -0.000516 0.015527 0.000030 0.005758 145 -0.001286 -0.000615 0.002327 -0.057586 0.000066 -0.022626 146 0.000086 -0.000047 0.000057 0.001119 0.000042 0.000735 147 -0.000254 0.000344 -0.000103 0.018348 -0.000333 0.008389 148 0.000376 -0.000241 -0.000037 -0.016520 0.000258 -0.007570 149 -0.000785 0.001026 0.000081 0.077518 -0.001140 0.036981 150 -0.000028 0.000034 0.000414 0.002784 0.000555 0.001482 151 0.000007 -0.000420 -0.000117 -0.001021 -0.000084 -0.000448 152 -0.000186 0.002670 -0.001258 0.007980 0.000046 0.003914 153 0.000061 0.001240 -0.000975 0.000749 -0.001186 0.000213 154 -0.000210 -0.000824 0.012349 -0.002703 -0.001005 -0.000791 155 0.000029 -0.000547 -0.000333 0.000189 0.000837 0.000064 156 -0.000036 0.003991 -0.000413 0.000144 -0.004541 -0.000014 157 0.000062 -0.001606 0.001524 -0.000433 0.001793 -0.000182 158 -0.000132 0.013874 -0.003487 0.003281 -0.015393 0.001249 156 157 158 0 -0.000057 -0.000069 -0.042144 1 -0.000022 -0.000086 0.044573 2 0.000006 -0.000066 0.077350 3 -0.000012 0.000113 0.003273 4 -0.000072 0.000299 0.005888 5 -0.000090 0.000292 0.004847 6 -0.000030 0.000007 0.000471 7 -0.000044 0.000039 0.000028 8 -0.000003 -0.000061 -0.000260 9 -0.000201 -0.000168 0.000343 10 -0.000173 -0.000029 0.000378 11 0.000029 0.000085 0.000092 12 0.000152 -0.000956 0.000510 13 0.000033 0.000171 0.000312 14 0.000052 -0.002788 0.000323 15 0.000273 -0.000011 0.000006 16 -0.000701 -0.000282 -0.000049 17 0.000744 0.000006 0.000005 18 0.000490 0.000167 -0.000021 19 -0.000604 -0.000389 0.000002 20 -0.000318 0.000180 0.000010 21 -0.063147 0.064451 0.000031 22 -0.069258 -0.057862 -0.000009 23 -0.005993 -0.034452 -0.000012 24 -0.000345 0.000455 0.000003 25 -0.000087 -0.000277 -0.000006 26 -0.000427 -0.000250 -0.000008 27 0.000157 0.000175 -0.000002 28 -0.000169 0.000562 0.000003 29 0.000379 -0.000316 -0.000007 30 0.000016 -0.000025 0.000000 31 0.000060 0.000032 -0.000001 32 0.000153 -0.000054 -0.000000 33 -0.000101 0.000038 0.000002 34 0.000058 -0.000038 -0.000000 35 -0.000096 0.000035 0.000000 36 0.000020 0.000057 0.000003 37 0.000073 -0.000086 -0.000002 38 -0.000116 0.000030 0.000000 39 0.000151 0.000366 0.000002 40 0.003155 -0.000592 0.000002 41 0.000692 -0.000295 0.000001 42 -0.000045 0.000027 0.000001 43 -0.000616 0.000091 0.000000 44 -0.000931 0.000101 0.000001 45 0.000222 -0.000227 -0.000001 46 0.000008 -0.000016 0.000001 47 0.000086 -0.000007 0.000010 48 -0.000863 0.000352 0.000004 49 0.000233 -0.000072 0.000002 50 -0.001160 0.000433 0.000000 51 -0.001463 0.000630 0.000002 52 0.002448 -0.000869 0.000006 53 -0.004325 0.001959 0.000009 54 -0.000260 -0.000042 -0.000004 55 0.000448 0.000057 -0.000012 56 -0.000637 -0.000265 0.000019 57 0.000053 -0.000577 0.000002 58 -0.000125 0.000747 -0.000009 59 0.000355 -0.002687 0.000050 60 0.000175 0.000287 -0.123590 61 0.000470 0.000875 -0.363890 62 0.000476 0.000900 -0.354284 63 0.000549 0.000098 0.595125 64 -0.000180 -0.000013 -0.184087 65 -0.000505 -0.000121 -0.568492 66 0.000205 -0.000905 -0.014504 67 0.001023 -0.003370 -0.052525 68 0.001084 -0.003203 -0.051713 69 -0.000477 0.000134 0.000436 70 0.001341 -0.000568 -0.001942 71 -0.000102 0.000085 0.000164 72 0.000936 0.001011 -0.000204 73 -0.000300 -0.000194 0.000066 74 -0.000923 -0.001064 -0.000330 75 0.002059 0.001075 -0.003885 76 0.001359 0.000764 -0.002806 77 0.000709 0.000281 -0.001973 78 -0.001134 0.008632 -0.005114 79 -0.000617 0.006465 -0.004343 80 -0.000545 0.003731 -0.002763 81 0.000985 0.005657 -0.000223 82 -0.000271 -0.007227 0.000650 83 -0.000258 0.031181 -0.001670 84 -0.000450 -0.001246 -0.000014 85 0.001613 0.000763 0.000015 86 -0.004247 -0.003244 -0.000154 87 -0.000947 0.000265 0.000064 88 0.010270 0.004616 0.000050 89 -0.000397 -0.000159 -0.000070 90 0.031937 -0.544645 -0.000218 91 -0.040951 0.355402 0.000168 92 -0.043436 0.532450 0.000230 93 0.703524 -0.263295 -0.000179 94 0.238908 -0.103467 -0.000067 95 0.177976 -0.074189 -0.000056 96 0.017174 0.028174 0.000027 97 0.627700 0.439155 0.000024 98 -0.057242 -0.044800 -0.000008 99 -0.001564 -0.001257 0.000038 100 -0.000796 -0.000131 0.000002 101 -0.000571 -0.000125 0.000005 102 0.000273 -0.001428 0.000003 103 0.004907 -0.000336 -0.000031 104 -0.006524 0.004913 0.000059 105 -0.000355 0.000160 -0.000000 106 -0.000238 0.000016 -0.000001 107 -0.002077 0.000097 0.000005 108 0.000031 0.000054 -0.000005 109 -0.000171 -0.000203 0.000007 110 0.000049 0.000173 -0.000001 111 0.001110 -0.000609 -0.000023 112 -0.000527 0.000360 0.000010 113 0.000408 -0.000182 -0.000007 114 0.000014 0.000051 -0.000001 115 -0.000185 0.000100 -0.000006 116 0.000356 -0.000153 0.000008 117 0.004342 -0.000929 0.000006 118 -0.017360 0.004991 -0.000006 119 -0.013263 0.003681 -0.000002 120 0.000962 -0.002702 -0.000026 121 -0.000160 0.000747 0.000006 122 0.000534 -0.000521 -0.000003 123 -0.014332 0.001001 -0.000008 124 -0.019839 0.001253 -0.000020 125 0.007519 -0.000531 0.000008 126 0.000511 -0.000023 0.000001 127 0.008173 -0.001102 -0.000013 128 0.007111 -0.000966 -0.000010 129 -0.001712 -0.000317 -0.000013 130 0.000724 0.000038 0.000003 131 0.000005 0.000090 0.000003 132 0.001405 -0.000123 0.000001 133 -0.001801 0.000208 0.000004 134 0.004086 -0.000444 -0.000008 135 -0.000364 0.000231 -0.000015 136 -0.000039 -0.000109 -0.000019 137 0.000476 -0.000729 -0.000039 138 0.000551 -0.000304 0.000007 139 -0.005848 0.001902 -0.000002 140 0.008236 -0.002491 0.000002 141 0.009835 -0.003700 -0.000051 142 0.003485 -0.001259 -0.000019 143 0.005342 -0.002007 -0.000026 144 0.005699 -0.001914 0.000014 145 -0.020418 0.006425 -0.000078 146 0.000778 -0.000120 0.000008 147 0.013746 -0.005373 -0.000042 148 -0.012668 0.007269 0.000026 149 0.051526 -0.023743 -0.000098 150 0.001236 -0.000126 -0.000015 151 -0.001048 0.001118 0.000067 152 0.006139 -0.001101 -0.000385 153 -0.000000 0.000912 -0.000165 154 0.001110 -0.006325 -0.000243 155 -0.000264 -0.000356 0.000103 156 -0.001519 0.009468 -0.000374 157 0.001059 -0.009896 0.000061 158 -0.004257 0.036904 -0.000731 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 9: 46.49 0.000051 0.26 0.000343 ( 0.000364 -0.013200 0.012983) 10: 72.87 0.000067 0.34 0.000287 ( 0.005078 0.005379 0.015230) 11: 116.35 0.000096 0.49 0.000258 (-0.013599 0.004128 -0.007477) 12: 130.34 0.000048 0.24 0.000114 ( 0.003081 0.008621 0.005483) 13: 160.55 0.000100 0.50 0.000194 (-0.003631 0.009151 0.009840) 14: 183.30 0.000120 0.61 0.000205 ( 0.005105 -0.007668 -0.010944) 15: 214.32 0.000218 1.10 0.000318 ( 0.012521 -0.004297 -0.011946) 16: 227.83 0.000080 0.40 0.000109 (-0.004748 -0.006581 0.006577) 17: 229.81 0.000033 0.17 0.000045 (-0.000557 0.002690 0.006133) 18: 247.40 0.000221 1.12 0.000279 (-0.014065 0.008695 -0.002257) 19: 257.42 0.000106 0.53 0.000128 ( 0.005461 -0.008909 -0.004340) 20: 266.49 0.000120 0.61 0.000141 ( 0.006230 -0.000091 -0.010113) 21: 281.08 0.000200 1.01 0.000222 (-0.008906 -0.001534 0.011836) 22: 303.45 0.000077 0.39 0.000079 (-0.005615 0.000480 0.006884) 23: 307.84 0.000087 0.44 0.000088 ( 0.003718 -0.001228 -0.008512) 24: 321.50 0.000027 0.13 0.000026 (-0.000990 -0.003898 0.003101) 25: 330.88 0.000071 0.36 0.000067 (-0.001025 -0.007943 0.001690) 26: 341.77 0.000117 0.59 0.000106 ( 0.008454 -0.005379 -0.002468) 27: 371.44 0.000102 0.52 0.000086 (-0.005680 -0.007111 0.001678) 28: 381.37 0.000109 0.55 0.000089 ( 0.007184 -0.005358 -0.002950) 29: 386.99 0.000557 2.81 0.000449 (-0.020201 0.006319 -0.000905) 30: 392.63 0.001673 8.45 0.001329 (-0.031674 0.008474 0.015947) 31: 411.14 0.000197 1.00 0.000150 ( 0.011067 -0.003646 -0.003707) 32: 436.25 0.000489 2.47 0.000350 (-0.013131 0.013121 0.002253) 33: 458.46 0.000051 0.26 0.000035 ( 0.005431 0.002221 0.000450) 34: 472.10 0.000197 1.00 0.000130 ( 0.007306 0.008685 -0.001252) 35: 487.71 0.000923 4.66 0.000590 (-0.023370 -0.001077 0.006567) 36: 504.32 0.000998 5.04 0.000617 (-0.023797 -0.005241 0.004849) 37: 513.80 0.000258 1.30 0.000157 ( 0.002280 -0.012204 -0.001597) 38: 548.33 0.001110 5.61 0.000631 (-0.023860 -0.006438 -0.004553) 39: 583.05 0.000138 0.70 0.000074 (-0.001024 0.005118 0.006836) 40: 598.65 0.000145 0.73 0.000076 ( 0.005383 -0.002346 -0.006426) 41: 640.10 0.000236 1.19 0.000115 (-0.008432 0.006091 -0.002602) 42: 677.56 0.002396 12.11 0.001103 (-0.013890 0.021836 -0.020823) 43: 708.05 0.000173 0.87 0.000076 ( 0.006720 -0.005520 0.000666) 44: 731.67 0.000785 3.97 0.000335 (-0.016421 0.005892 -0.005515) 45: 747.60 0.000445 2.25 0.000186 (-0.006682 0.008205 -0.008595) 46: 775.04 0.004036 20.40 0.001625 ( 0.026468 0.006142 -0.029781) 47: 813.11 0.000469 2.37 0.000180 ( 0.006799 -0.008312 -0.008033) 48: 826.22 0.000099 0.50 0.000038 (-0.000720 -0.001277 0.005953) 49: 840.33 0.001621 8.19 0.000602 ( 0.022090 -0.010486 -0.002019) 50: 858.33 0.014410 72.82 0.005239 ( 0.062482 -0.011834 -0.034568) 51: 897.68 0.003508 17.73 0.001219 (-0.028501 0.000831 0.020160) 52: 903.13 0.000395 1.99 0.000136 ( 0.011475 0.002154 0.000110) 53: 907.50 0.000662 3.34 0.000228 (-0.002730 -0.011700 -0.009122) 54: 925.83 0.003192 16.13 0.001076 (-0.029755 -0.003405 0.013373) 55: 939.91 0.001780 9.00 0.000591 (-0.014517 0.019051 0.004158) 56: 950.38 0.000240 1.21 0.000079 ( 0.001486 0.008655 -0.001322) 57: 950.80 0.000613 3.10 0.000201 (-0.008820 -0.003478 0.010554) 58: 974.93 0.001624 8.21 0.000520 (-0.005708 0.001650 0.022015) 59: 978.22 0.007201 36.39 0.002297 (-0.022274 0.037214 -0.020404) 60: 981.63 0.000600 3.03 0.000191 ( 0.005581 -0.006265 -0.010967) 61: 990.97 0.001258 6.36 0.000396 ( 0.009758 0.006598 -0.016040) 62: 993.69 0.000825 4.17 0.000259 ( 0.013425 -0.008241 -0.003328) 63: 1004.93 0.000167 0.84 0.000052 ( 0.005008 0.001566 -0.004924) 64: 1006.27 0.000204 1.03 0.000063 (-0.002592 -0.006931 0.002928) 65: 1023.60 0.001391 7.03 0.000424 (-0.011876 0.012849 -0.010854) 66: 1027.46 0.003068 15.50 0.000932 (-0.026283 -0.009590 0.012203) 67: 1034.02 0.000872 4.41 0.000263 ( 0.012365 -0.001108 -0.010447) 68: 1044.05 0.002940 14.86 0.000879 ( 0.006618 0.028891 -0.000379) 69: 1057.29 0.002530 12.78 0.000747 ( 0.026950 0.001993 -0.004044) 70: 1070.87 0.006293 31.80 0.001834 (-0.037276 -0.014279 0.015509) 71: 1090.18 0.006050 30.57 0.001732 ( 0.037214 0.017206 -0.007134) 72: 1115.10 0.002459 12.43 0.000688 (-0.022815 -0.003890 0.012351) 73: 1126.35 0.001496 7.56 0.000414 (-0.014776 0.001398 0.013932) 74: 1140.43 0.000741 3.75 0.000203 (-0.012095 -0.002466 0.007106) 75: 1151.13 0.000243 1.23 0.000066 (-0.001114 -0.007930 -0.001299) 76: 1170.15 0.002468 12.47 0.000658 (-0.025023 -0.002268 -0.005192) 77: 1175.74 0.001054 5.33 0.000280 ( 0.016599 -0.000955 0.001833) 78: 1187.23 0.000505 2.55 0.000133 ( 0.010687 0.000254 0.004308) 79: 1189.12 0.000421 2.13 0.000110 (-0.007654 -0.006558 -0.002980) 80: 1197.91 0.002339 11.82 0.000609 (-0.022931 -0.005875 0.007006) 81: 1204.74 0.002367 11.96 0.000613 ( 0.023052 -0.000693 -0.009014) 82: 1219.37 0.000520 2.63 0.000133 (-0.007832 -0.000538 0.008450) 83: 1231.44 0.001193 6.03 0.000302 (-0.014734 -0.008126 0.004395) 84: 1245.79 0.000905 4.57 0.000227 (-0.005564 0.013977 0.000527) 85: 1252.54 0.001117 5.65 0.000278 ( 0.015208 0.006220 0.002905) 86: 1260.39 0.002788 14.09 0.000690 (-0.021907 -0.007279 0.012548) 87: 1276.09 0.000093 0.47 0.000023 ( 0.000553 0.002162 -0.004201) 88: 1285.04 0.000554 2.80 0.000134 ( 0.003529 -0.003924 -0.010325) 89: 1300.93 0.000357 1.81 0.000086 ( 0.005142 -0.003028 -0.007077) 90: 1305.50 0.000310 1.57 0.000074 (-0.001308 0.008466 -0.000896) 91: 1312.11 0.001018 5.14 0.000242 ( 0.015309 0.000692 0.002701) 92: 1324.48 0.000265 1.34 0.000062 ( 0.004891 0.002924 0.005475) 93: 1330.71 0.000312 1.58 0.000073 ( 0.003166 -0.006683 -0.004310) 94: 1335.93 0.006917 34.95 0.001616 ( 0.007560 0.039464 0.001073) 95: 1349.47 0.000803 4.06 0.000186 ( 0.009190 -0.009756 -0.002458) 96: 1359.06 0.000758 3.83 0.000174 (-0.007687 0.006752 -0.008327) 97: 1362.10 0.001069 5.40 0.000245 ( 0.014071 0.001313 0.006727) 98: 1368.37 0.000454 2.29 0.000104 ( 0.009041 0.004429 0.001468) 99: 1372.14 0.000484 2.45 0.000110 (-0.002624 -0.006873 0.007482) 100: 1378.05 0.001163 5.88 0.000263 (-0.009982 -0.001686 0.012684) 101: 1381.10 0.000264 1.33 0.000060 ( 0.007055 0.002723 0.001551) 102: 1383.37 0.000646 3.27 0.000146 ( 0.006804 -0.009905 0.001164) 103: 1394.82 0.002686 13.57 0.000601 ( 0.001487 0.014733 -0.019536) 104: 1401.18 0.003410 17.23 0.000759 (-0.002469 -0.010508 0.025356) 105: 1406.18 0.000799 4.04 0.000177 ( 0.013307 0.000356 0.000429) 106: 1414.10 0.002471 12.49 0.000545 ( 0.022048 0.006059 0.004745) 107: 1425.52 0.003162 15.98 0.000692 (-0.024583 -0.007697 -0.005359) 108: 1431.02 0.003173 16.04 0.000692 ( 0.016803 0.008637 -0.018305) 109: 1439.80 0.003854 19.48 0.000835 (-0.001137 -0.026792 -0.010779) 110: 1444.96 0.001775 8.97 0.000383 ( 0.009519 0.016946 -0.002360) 111: 1451.53 0.002996 15.14 0.000644 ( 0.022683 -0.001838 -0.011237) 112: 1454.39 0.000865 4.37 0.000186 (-0.011623 0.004691 0.005331) 113: 1458.51 0.002462 12.44 0.000527 (-0.013080 0.005924 0.017906) 114: 1463.65 0.000652 3.30 0.000139 ( 0.002860 0.009879 -0.005768) 115: 1467.70 0.002516 12.72 0.000535 ( 0.003561 0.022799 0.001585) 116: 1469.34 0.000585 2.95 0.000124 (-0.010704 -0.001591 0.002658) 117: 1470.42 0.001681 8.50 0.000357 ( 0.005937 0.016067 0.007966) 118: 1473.81 0.002343 11.84 0.000496 (-0.012511 -0.018420 0.000547) 119: 1476.71 0.000162 0.82 0.000034 ( 0.002350 -0.005263 -0.001036) 120: 1479.05 0.002540 12.84 0.000536 (-0.016983 0.015137 0.004293) 121: 1483.04 0.005908 29.86 0.001243 (-0.007160 0.018300 0.029276) 122: 1487.71 0.000782 3.95 0.000164 ( 0.005495 -0.010723 -0.004341) 123: 1491.81 0.003350 16.93 0.000701 ( 0.020766 0.008868 0.013815) 124: 1493.10 0.002387 12.06 0.000499 (-0.015743 0.000832 0.015821) 125: 1749.34 0.000733 3.70 0.000131 (-0.010333 -0.004296 0.002351) 126: 2867.13 0.007366 37.22 0.000802 (-0.015139 -0.020907 0.011636) 127: 3036.05 0.006014 30.39 0.000618 ( 0.007283 -0.023140 -0.005452) 128: 3040.61 0.000463 2.34 0.000048 ( 0.003736 -0.004585 0.003547) 129: 3048.20 0.002000 10.11 0.000205 ( 0.006642 0.003043 -0.012304) 130: 3055.48 0.002655 13.42 0.000271 (-0.003938 -0.006525 -0.014596) 131: 3059.48 0.000907 4.58 0.000093 ( 0.000661 -0.009578 0.000577) 132: 3065.06 0.000923 4.66 0.000094 (-0.004433 -0.007126 0.004848) 133: 3065.25 0.003541 17.90 0.000361 ( 0.005585 -0.001937 -0.018043) 134: 3070.67 0.002412 12.19 0.000245 (-0.001992 -0.000612 -0.015518) 135: 3071.95 0.001108 5.60 0.000113 (-0.005822 -0.008806 0.001049) 136: 3077.55 0.002350 11.88 0.000238 ( 0.000703 -0.006099 -0.014163) 137: 3082.18 0.002139 10.81 0.000217 ( 0.011884 0.003414 -0.007978) 138: 3084.82 0.000640 3.24 0.000065 (-0.004014 0.000965 -0.006909) 139: 3098.17 0.000740 3.74 0.000075 (-0.004403 -0.005303 0.005197) 140: 3105.39 0.000871 4.40 0.000088 (-0.001741 0.006717 0.006278) 141: 3108.51 0.002286 11.55 0.000229 ( 0.006317 -0.010686 0.008681) 142: 3127.42 0.001032 5.21 0.000103 ( 0.000925 0.010063 0.000912) 143: 3131.72 0.002452 12.39 0.000244 ( 0.011486 -0.005357 0.009151) 144: 3132.80 0.000621 3.14 0.000062 (-0.005146 -0.000440 -0.005935) 145: 3135.63 0.001808 9.14 0.000180 ( 0.004220 0.012626 0.001637) 146: 3137.51 0.001969 9.95 0.000196 (-0.003295 0.012626 -0.005054) 147: 3152.70 0.005032 25.43 0.000498 (-0.019225 0.004183 0.010535) 148: 3154.78 0.000534 2.70 0.000053 ( 0.000299 -0.003098 0.006568) 149: 3156.55 0.000540 2.73 0.000053 ( 0.006853 0.000548 -0.002473) 150: 3157.19 0.001243 6.28 0.000123 ( 0.009547 -0.005029 0.002533) 151: 3161.16 0.001105 5.58 0.000109 ( 0.002071 -0.005488 -0.008640) 152: 3165.17 0.001233 6.23 0.000122 (-0.005702 -0.009322 -0.001472) 153: 3166.67 0.000601 3.04 0.000059 (-0.006005 0.004220 0.002311) 154: 3170.31 0.000134 0.68 0.000013 (-0.002359 0.000991 0.002573) 155: 3181.82 0.001352 6.83 0.000133 (-0.001632 -0.007025 -0.008977) 156: 3187.59 0.000356 1.80 0.000035 (-0.000206 -0.005473 -0.002212) 157: 3193.53 0.000502 2.54 0.000049 (-0.004612 0.000207 0.005271) 158: 3272.94 0.000185 0.93 0.000018 (-0.001084 0.002494 0.003196) * 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 9 The total number of vibrations considered is 150 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 46.49 E(vib) ... 0.53 freq. 72.87 E(vib) ... 0.49 freq. 116.35 E(vib) ... 0.44 freq. 130.34 E(vib) ... 0.43 freq. 160.55 E(vib) ... 0.39 freq. 183.30 E(vib) ... 0.37 freq. 214.32 E(vib) ... 0.34 freq. 227.83 E(vib) ... 0.33 freq. 229.81 E(vib) ... 0.32 freq. 247.40 E(vib) ... 0.31 freq. 257.42 E(vib) ... 0.30 freq. 266.49 E(vib) ... 0.29 freq. 281.08 E(vib) ... 0.28 freq. 303.45 E(vib) ... 0.26 freq. 307.84 E(vib) ... 0.26 freq. 321.50 E(vib) ... 0.25 freq. 330.88 E(vib) ... 0.24 freq. 341.77 E(vib) ... 0.23 freq. 371.44 E(vib) ... 0.21 freq. 381.37 E(vib) ... 0.21 freq. 386.99 E(vib) ... 0.20 freq. 392.63 E(vib) ... 0.20 freq. 411.14 E(vib) ... 0.19 freq. 436.25 E(vib) ... 0.17 freq. 458.46 E(vib) ... 0.16 freq. 472.10 E(vib) ... 0.15 freq. 487.71 E(vib) ... 0.15 freq. 504.32 E(vib) ... 0.14 freq. 513.80 E(vib) ... 0.13 freq. 548.33 E(vib) ... 0.12 freq. 583.05 E(vib) ... 0.11 freq. 598.65 E(vib) ... 0.10 freq. 640.10 E(vib) ... 0.09 freq. 677.56 E(vib) ... 0.08 freq. 708.05 E(vib) ... 0.07 freq. 731.67 E(vib) ... 0.06 freq. 747.60 E(vib) ... 0.06 freq. 775.04 E(vib) ... 0.05 freq. 813.11 E(vib) ... 0.05 freq. 826.22 E(vib) ... 0.04 freq. 840.33 E(vib) ... 0.04 freq. 858.33 E(vib) ... 0.04 freq. 897.68 E(vib) ... 0.03 freq. 903.13 E(vib) ... 0.03 freq. 907.50 E(vib) ... 0.03 freq. 925.83 E(vib) ... 0.03 freq. 939.91 E(vib) ... 0.03 freq. 950.38 E(vib) ... 0.03 freq. 950.80 E(vib) ... 0.03 freq. 974.93 E(vib) ... 0.03 freq. 978.22 E(vib) ... 0.03 freq. 981.63 E(vib) ... 0.02 freq. 990.97 E(vib) ... 0.02 freq. 993.69 E(vib) ... 0.02 freq. 1004.93 E(vib) ... 0.02 freq. 1006.27 E(vib) ... 0.02 freq. 1023.60 E(vib) ... 0.02 freq. 1027.46 E(vib) ... 0.02 freq. 1034.02 E(vib) ... 0.02 freq. 1044.05 E(vib) ... 0.02 freq. 1057.29 E(vib) ... 0.02 freq. 1070.87 E(vib) ... 0.02 freq. 1090.18 E(vib) ... 0.02 freq. 1115.10 E(vib) ... 0.01 freq. 1126.35 E(vib) ... 0.01 freq. 1140.43 E(vib) ... 0.01 freq. 1151.13 E(vib) ... 0.01 freq. 1170.15 E(vib) ... 0.01 freq. 1175.74 E(vib) ... 0.01 freq. 1187.23 E(vib) ... 0.01 freq. 1189.12 E(vib) ... 0.01 freq. 1197.91 E(vib) ... 0.01 freq. 1204.74 E(vib) ... 0.01 freq. 1219.37 E(vib) ... 0.01 freq. 1231.44 E(vib) ... 0.01 freq. 1245.79 E(vib) ... 0.01 freq. 1252.54 E(vib) ... 0.01 freq. 1260.39 E(vib) ... 0.01 freq. 1276.09 E(vib) ... 0.01 freq. 1285.04 E(vib) ... 0.01 freq. 1300.93 E(vib) ... 0.01 freq. 1305.50 E(vib) ... 0.01 freq. 1312.11 E(vib) ... 0.01 freq. 1324.48 E(vib) ... 0.01 freq. 1330.71 E(vib) ... 0.01 freq. 1335.93 E(vib) ... 0.01 freq. 1349.47 E(vib) ... 0.01 freq. 1359.06 E(vib) ... 0.01 freq. 1362.10 E(vib) ... 0.01 freq. 1368.37 E(vib) ... 0.01 freq. 1372.14 E(vib) ... 0.01 freq. 1378.05 E(vib) ... 0.01 freq. 1381.10 E(vib) ... 0.01 freq. 1383.37 E(vib) ... 0.00 freq. 1394.82 E(vib) ... 0.00 freq. 1401.18 E(vib) ... 0.00 freq. 1406.18 E(vib) ... 0.00 freq. 1414.10 E(vib) ... 0.00 freq. 1425.52 E(vib) ... 0.00 freq. 1431.02 E(vib) ... 0.00 freq. 1439.80 E(vib) ... 0.00 freq. 1444.96 E(vib) ... 0.00 freq. 1451.53 E(vib) ... 0.00 freq. 1454.39 E(vib) ... 0.00 freq. 1458.51 E(vib) ... 0.00 freq. 1463.65 E(vib) ... 0.00 freq. 1467.70 E(vib) ... 0.00 freq. 1469.34 E(vib) ... 0.00 freq. 1470.42 E(vib) ... 0.00 freq. 1473.81 E(vib) ... 0.00 freq. 1476.71 E(vib) ... 0.00 freq. 1479.05 E(vib) ... 0.00 freq. 1483.04 E(vib) ... 0.00 freq. 1487.71 E(vib) ... 0.00 freq. 1491.81 E(vib) ... 0.00 freq. 1493.10 E(vib) ... 0.00 freq. 1749.34 E(vib) ... 0.00 freq. 2867.13 E(vib) ... 0.00 freq. 3036.05 E(vib) ... 0.00 freq. 3040.61 E(vib) ... 0.00 freq. 3048.20 E(vib) ... 0.00 freq. 3055.48 E(vib) ... 0.00 freq. 3059.48 E(vib) ... 0.00 freq. 3065.06 E(vib) ... 0.00 freq. 3065.25 E(vib) ... 0.00 freq. 3070.67 E(vib) ... 0.00 freq. 3071.95 E(vib) ... 0.00 freq. 3077.55 E(vib) ... 0.00 freq. 3082.18 E(vib) ... 0.00 freq. 3084.82 E(vib) ... 0.00 freq. 3098.17 E(vib) ... 0.00 freq. 3105.39 E(vib) ... 0.00 freq. 3108.51 E(vib) ... 0.00 freq. 3127.42 E(vib) ... 0.00 freq. 3131.72 E(vib) ... 0.00 freq. 3132.80 E(vib) ... 0.00 freq. 3135.63 E(vib) ... 0.00 freq. 3137.51 E(vib) ... 0.00 freq. 3152.70 E(vib) ... 0.00 freq. 3154.78 E(vib) ... 0.00 freq. 3156.55 E(vib) ... 0.00 freq. 3157.19 E(vib) ... 0.00 freq. 3161.16 E(vib) ... 0.00 freq. 3165.17 E(vib) ... 0.00 freq. 3166.67 E(vib) ... 0.00 freq. 3170.31 E(vib) ... 0.00 freq. 3181.82 E(vib) ... 0.00 freq. 3187.59 E(vib) ... 0.00 freq. 3193.53 E(vib) ... 0.00 freq. 3272.94 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.76664373 Eh Zero point energy ... 0.48911993 Eh 306.93 kcal/mol Thermal vibrational correction ... 0.01552462 Eh 9.74 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.25916663 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01835716 Eh 11.52 kcal/mol Non-thermal (ZPE) correction 0.48911993 Eh 306.93 kcal/mol ----------------------------------------------------------------------- Total correction 0.50747709 Eh 318.45 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.25916663 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.25822243 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: 0.026888 0.006494 0.005944 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02539342 Eh 15.93 kcal/mol Rotational entropy ... 0.01601543 Eh 10.05 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06170496 Eh 38.72 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01601543 Eh 10.05 kcal/mol| | sn= 2 | S(rot)= 0.01536097 Eh 9.64 kcal/mol| | sn= 3 | S(rot)= 0.01497814 Eh 9.40 kcal/mol| | sn= 4 | S(rot)= 0.01470652 Eh 9.23 kcal/mol| | sn= 5 | S(rot)= 0.01449583 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01432369 Eh 8.99 kcal/mol| | sn= 7 | S(rot)= 0.01417814 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01405206 Eh 8.82 kcal/mol| | sn= 9 | S(rot)= 0.01394085 Eh 8.75 kcal/mol| | sn=10 | S(rot)= 0.01384137 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01375138 Eh 8.63 kcal/mol| | sn=12 | S(rot)= 0.01366923 Eh 8.58 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01016513 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01081958 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.25822243 Eh Total entropy correction ... -0.06170496 Eh -38.72 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.31992739 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44671634 Eh 280.32 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.0 MB Actual Hessian File stored as conf4_tsopt.001.hess ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.766643728 Eh Current gradient norm .... 0.001953581 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: conf4_tsopt.hess The file is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002475190 -0.001640550 -0.000538251 0.001220705 0.003540405 Hessian has 3 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00247519 and components: 1. -0.00001875 2. -0.00004932 3. -0.00003991 4. -0.00029556 5. -0.00037315 6. -0.00102866 7. 0.00131196 8. 0.00042003 9. -0.00031811 10. 0.00995247 11. -0.00190702 12. -0.00699973 13. -0.00062389 14. 0.00012702 15. -0.00106802 16. -0.01211835 17. 0.00091770 18. -0.00033712 19. 0.00015133 20. -0.00062488 21. 0.00024865 22. -0.00057468 23. 0.00000464 24. -0.00000130 25. 0.00000598 26. -0.00000411 27. 0.00005175 28. 0.00003243 29. -0.00004204 30. 0.00021039 31. 0.00014954 32. -0.00004027 33. 0.00014253 34. 0.00153440 35. -0.00025059 36. 0.00320658 37. -0.00337752 38. -0.00239374 39. 0.00033648 40. -0.00048754 41. 0.00160045 42. -0.00039289 43. -0.00010381 44. 0.00116877 45. -0.00004995 46. -0.00025655 47. 0.00007717 48. 0.00224324 49. -0.00027117 50. 0.00044087 51. -0.00007432 52. -0.00032149 53. 0.00011412 54. -0.00000696 55. 0.00010737 56. 0.00004901 57. -0.00005017 58. 0.00000082 59. 0.00005419 60. -0.00007749 61. 0.00002040 62. 0.00058519 63. 0.00041122 64. 0.00019140 65. -0.00103222 66. -0.00006613 67. -0.00009898 68. -0.00022224 69. -0.00001087 70. -0.00015525 71. 0.00014973 72. 0.00000252 73. 0.00023631 74. -0.00017049 75. 0.00064352 76. 0.00027000 77. 0.00049976 78. -0.00102236 79. -0.00009777 80. -0.00034133 81. 0.00015584 82. 0.00044658 83. -0.00093128 84. 0.00135375 85. -0.00073519 86. 0.00333121 87. -0.00154435 88. 0.00112866 89. -0.00867886 90. 0.00157787 91. 0.00333365 92. 0.00033009 93. 0.00028298 94. -0.00121087 95. 0.00059669 96. 0.00094920 97. -0.00095933 98. -0.00811391 99. -0.00598102 100. 0.01414025 101. 0.02360079 102. -0.00853124 103. -0.01079814 104. -0.00073520 105. 0.00988763 106. -0.01971377 107. 0.00117298 108. 0.00472802 109. -0.00398390 110. 0.00126557 111. -0.00833829 112. 0.00593228 113. -0.00012250 114. 0.00630425 115. -0.00554615 116. 0.01644335 117. -0.00178102 118. -0.01450285 119. -0.00100015 120. -0.00124444 121. -0.00287505 122. 0.00339125 123. -0.00521776 124. 0.00687963 125. -0.00227469 126. 0.00156365 127. -0.00322135 128. 0.00025287 129. 0.00187159 130. 0.00190150 131. -0.00059312 132. -0.00144147 133. -0.00080925 134. 0.00064604 135. 0.00363465 136. -0.00133825 137. -0.00148250 138. 0.00328752 139. -0.00704828 140. 0.00578175 141. -0.01371980 142. 0.00937005 143. 0.00124417 144. 0.00096584 145. 0.00046362 146. -0.00235661 147. 0.00119911 148. -0.00154433 149. 0.00093109 150. -0.00140177 151. -0.00068539 152. 0.00059429 153. 0.00113433 154. -0.00062779 155. -0.00103874 156. 0.00114340 157. 0.00196686 158. 0.00114781 159. -0.00305418 160. 0.00023506 161. -0.00013229 162. -0.00081713 163. -0.00087872 164. -0.00025048 165. 0.00060328 166. 0.00137487 167. 0.00005111 168. -0.00066179 169. -0.00061414 170. 0.00009876 171. -0.00315333 172. -0.00406655 173. -0.00385031 174. -0.00476352 175. -0.00420042 176. 0.00178182 177. 0.00180846 178. 0.00099514 179. 0.00138051 180. 0.00140715 181. 0.00059382 182. 0.00280507 183. 0.00287423 184. 0.00235971 185. 0.00286370 186. 0.00234918 187. 0.00279454 188. -0.00458381 189. -0.00376055 190. -0.00361333 191. -0.00352309 192. -0.00269983 193. -0.00255261 194. -0.00015923 195. 0.00594811 196. -0.00177953 197. -0.00095284 198. 0.00756841 199. 0.00677480 200. 0.02232564 201. 0.02359410 202. 0.02144570 203. 0.02282785 204. 0.02094348 205. 0.02409631 206. 0.00621129 207. 0.00563083 208. 0.00210289 209. -0.00302809 210. -0.00360854 211. -0.09488446 212. -0.08450027 213. -0.07571478 214. -0.09835297 215. -0.08956747 216. 0.25064129 217. 0.25167791 218. 0.26832521 219. 0.25712438 220. 0.26287874 221. 0.25608776 222. -0.25917235 223. -0.26044269 224. -0.25843267 225. -0.27381864 226. -0.27508898 227. -0.27307897 228. 0.14653720 229. 0.12562407 230. 0.12231481 231. 0.11857983 232. 0.13949296 233. 0.12935905 234. 0.00864253 235. 0.00598269 236. 0.00360627 237. 0.00591447 238. 0.00325462 239. 0.00087820 240. 0.00197073 241. 0.00862361 242. 0.01046233 243. 0.00439044 244. 0.01104332 245. 0.01288205 246. 0.00773788 247. -0.00102106 248. 0.00159822 249. 0.02300143 250. 0.01424249 251. 0.01686177 252. -0.04635667 253. -0.02119013 254. -0.03035577 255. -0.03515997 256. -0.04432562 257. 0.05498547 258. 0.05337273 259. 0.03482560 260. 0.05376749 261. 0.05215475 262. 0.03360762 263. -0.02003247 264. -0.01796717 265. -0.01818320 266. -0.02214452 267. -0.02007921 268. -0.02029524 269. 0.00512168 270. 0.00390101 271. 0.00634245 272. 0.00231556 273. 0.00109489 274. 0.00353633 275. -0.00134207 276. 0.00821310 277. 0.00427246 278. 0.00329880 279. 0.01285396 280. 0.00891332 281. -0.00395696 282. -0.00531428 283. -0.00173874 284. -0.00547723 285. -0.00683455 286. -0.00325902 287. -0.00160371 288. -0.00142436 289. -0.00147172 290. -0.00052652 291. -0.00034717 292. -0.00039452 Lambda that maximizes along the TS mode: 0.00005192 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00043867 step = -0.05120188 In cycle 2: lambdaN = -0.00034018 step = -0.00009849 In cycle 3: lambdaN = -0.00014915 step = -0.00019102 In cycle 4: lambdaN = 0.00019365 step = -0.00034281 In cycle 5: lambdaN = 0.00066253 step = -0.00046887 In cycle 6: lambdaN = 0.00092429 step = -0.00026176 In cycle 7: lambdaN = 0.00091558 step = 0.00000870 In cycle 8: lambdaN = 0.00091548 step = 0.00000010 In cycle 9: lambdaN = 0.00091548 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0514 fct2 99990.0516 fct3 0.0000 lambda1 -0.0516 lambda2 -99990.0516 Using lambda anyway Hessian diagonal increased by 0.0018 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00063464 and components: 1. -0.00001875 2. -0.00004932 3. -0.00003991 4. -0.00029556 5. -0.00037315 6. -0.00102866 7. 0.00131196 8. 0.00042003 9. -0.00031811 10. 0.00995247 11. -0.00190702 12. -0.00699973 13. -0.00062389 14. 0.00012702 15. -0.00106802 16. -0.01211835 17. 0.00091770 18. -0.00033712 19. 0.00015133 20. -0.00062488 21. 0.00024865 22. -0.00057468 23. 0.00000464 24. -0.00000130 25. 0.00000598 26. -0.00000411 27. 0.00005175 28. 0.00003243 29. -0.00004204 30. 0.00021039 31. 0.00014954 32. -0.00004027 33. 0.00014253 34. 0.00153440 35. -0.00025059 36. 0.00320658 37. -0.00337752 38. -0.00239374 39. 0.00033648 40. -0.00048754 41. 0.00160045 42. -0.00039289 43. -0.00010381 44. 0.00116877 45. -0.00004995 46. -0.00025655 47. 0.00007717 48. 0.00224324 49. -0.00027117 50. 0.00044087 51. -0.00007432 52. -0.00032149 53. 0.00011412 54. -0.00000696 55. 0.00010737 56. 0.00004901 57. -0.00005017 58. 0.00000082 59. 0.00005419 60. -0.00007749 61. 0.00002040 62. 0.00058519 63. 0.00041122 64. 0.00019140 65. -0.00103222 66. -0.00006613 67. -0.00009898 68. -0.00022224 69. -0.00001087 70. -0.00015525 71. 0.00014973 72. 0.00000252 73. 0.00023631 74. -0.00017049 75. 0.00064352 76. 0.00027000 77. 0.00049976 78. -0.00102236 79. -0.00009777 80. -0.00034133 81. 0.00015584 82. 0.00044658 83. -0.00093128 84. 0.00135375 85. -0.00073519 86. 0.00333121 87. -0.00154435 88. 0.00112866 89. -0.00867886 90. 0.00157787 91. 0.00333365 92. 0.00033009 93. 0.00028298 94. -0.00121087 95. 0.00059669 96. 0.00094920 97. -0.00095933 98. -0.00811391 99. -0.00598102 100. 0.01414025 101. 0.02360079 102. -0.00853124 103. -0.01079814 104. -0.00073520 105. 0.00988763 106. -0.01971377 107. 0.00117298 108. 0.00472802 109. -0.00398390 110. 0.00126557 111. -0.00833829 112. 0.00593228 113. -0.00012250 114. 0.00630425 115. -0.00554615 116. 0.01644335 117. -0.00178102 118. -0.01450285 119. -0.00100015 120. -0.00124444 121. -0.00287505 122. 0.00339125 123. -0.00521776 124. 0.00687963 125. -0.00227469 126. 0.00156365 127. -0.00322135 128. 0.00025287 129. 0.00187159 130. 0.00190150 131. -0.00059312 132. -0.00144147 133. -0.00080925 134. 0.00064604 135. 0.00363465 136. -0.00133825 137. -0.00148250 138. 0.00328752 139. -0.00704828 140. 0.00578175 141. -0.01371980 142. 0.00937005 143. 0.00124417 144. 0.00096584 145. 0.00046362 146. -0.00235661 147. 0.00119911 148. -0.00154433 149. 0.00093109 150. -0.00140177 151. -0.00068539 152. 0.00059429 153. 0.00113433 154. -0.00062779 155. -0.00103874 156. 0.00114340 157. 0.00196686 158. 0.00114781 159. -0.00305418 160. 0.00023506 161. -0.00013229 162. -0.00081713 163. -0.00087872 164. -0.00025048 165. 0.00060328 166. 0.00137487 167. 0.00005111 168. -0.00066179 169. -0.00061414 170. 0.00009876 171. -0.00315333 172. -0.00406655 173. -0.00385031 174. -0.00476352 175. -0.00420042 176. 0.00178182 177. 0.00180846 178. 0.00099514 179. 0.00138051 180. 0.00140715 181. 0.00059382 182. 0.00280507 183. 0.00287423 184. 0.00235971 185. 0.00286370 186. 0.00234918 187. 0.00279454 188. -0.00458381 189. -0.00376055 190. -0.00361333 191. -0.00352309 192. -0.00269983 193. -0.00255261 194. -0.00015923 195. 0.00594811 196. -0.00177953 197. -0.00095284 198. 0.00756841 199. 0.00677480 200. 0.02232564 201. 0.02359410 202. 0.02144570 203. 0.02282785 204. 0.02094348 205. 0.02409631 206. 0.00621129 207. 0.00563083 208. 0.00210289 209. -0.00302809 210. -0.00360854 211. -0.09488446 212. -0.08450027 213. -0.07571478 214. -0.09835297 215. -0.08956747 216. 0.25064129 217. 0.25167791 218. 0.26832521 219. 0.25712438 220. 0.26287874 221. 0.25608776 222. -0.25917235 223. -0.26044269 224. -0.25843267 225. -0.27381864 226. -0.27508898 227. -0.27307897 228. 0.14653720 229. 0.12562407 230. 0.12231481 231. 0.11857983 232. 0.13949296 233. 0.12935905 234. 0.00864253 235. 0.00598269 236. 0.00360627 237. 0.00591447 238. 0.00325462 239. 0.00087820 240. 0.00197073 241. 0.00862361 242. 0.01046233 243. 0.00439044 244. 0.01104332 245. 0.01288205 246. 0.00773788 247. -0.00102106 248. 0.00159822 249. 0.02300143 250. 0.01424249 251. 0.01686177 252. -0.04635667 253. -0.02119013 254. -0.03035577 255. -0.03515997 256. -0.04432562 257. 0.05498547 258. 0.05337273 259. 0.03482560 260. 0.05376749 261. 0.05215475 262. 0.03360762 263. -0.02003247 264. -0.01796717 265. -0.01818320 266. -0.02214452 267. -0.02007921 268. -0.02029524 269. 0.00512168 270. 0.00390101 271. 0.00634245 272. 0.00231556 273. 0.00109489 274. 0.00353633 275. -0.00134207 276. 0.00821310 277. 0.00427246 278. 0.00329880 279. 0.01285396 280. 0.00891332 281. -0.00395696 282. -0.00531428 283. -0.00173874 284. -0.00547723 285. -0.00683455 286. -0.00325902 287. -0.00160371 288. -0.00142436 289. -0.00147172 290. -0.00052652 291. -0.00034717 292. -0.00039452 Lambda that maximizes along the TS mode: 0.00016424 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00065039 step = 0.00065039 In cycle 2: lambdaN = -0.00151832 step = 0.00086793 In cycle 3: lambdaN = -0.00172111 step = 0.00020278 In cycle 4: lambdaN = -0.00172574 step = 0.00000463 In cycle 5: lambdaN = -0.00172574 step = 0.00000000 Lambda that minimizes along all other modes: -0.00172574 Calculated stepsize too large ( 0.7960 > 0.3000). Scaled with 0.3769. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0175561721 Transforming coordinates: Iter 0: RMS(Cart)= 0.0548950839 RMS(Int)= 0.0175681568 Iter 5: RMS(Cart)= 0.0000000115 RMS(Int)= 0.0000000071 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0003002166 0.0001000000 NO MAX gradient 0.0010989114 0.0003000000 NO RMS step 0.0175561721 0.0020000000 NO MAX step 0.0786743717 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.78 Max(Dihed) 4.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 -0.000125 0.0000 1.3312 2. B(C 2,C 1) 1.5228 -0.000320 0.0001 1.5228 3. B(C 3,C 2) 1.5370 -0.000394 0.0003 1.5374 4. B(C 4,C 2) 1.5422 -0.000071 -0.0006 1.5416 5. B(C 5,C 4) 1.5297 0.000053 -0.0004 1.5293 6. B(C 6,C 5) 1.5444 0.000067 -0.0005 1.5439 7. B(C 7,C 6) 1.5750 -0.000303 0.0000 1.5750 8. B(C 8,C 6) 1.4830 -0.000104 -0.0006 1.4824 9. B(C 9,C 8) 1.4729 -0.000164 0.0005 1.4734 10. B(C 10,C 9) 1.5315 -0.000247 -0.0007 1.5308 11. B(C 11,C 10) 1.5415 0.000057 -0.0001 1.5414 12. B(C 12,C 11) 1.5364 0.000006 0.0004 1.5368 13. B(C 13,C 12) 1.5325 -0.000101 0.0002 1.5327 14. B(C 14,C 12) 1.5340 -0.000068 -0.0001 1.5340 15. B(C 15,C 8) 1.4652 0.000067 -0.0008 1.4643 16. B(C 15,C 12) 1.5755 -0.000477 -0.0009 1.5745 17. B(C 16,C 15) 1.5436 -0.000388 -0.0001 1.5435 18. B(C 17,C 16) 1.5261 -0.000127 0.0010 1.5271 19. B(C 18,C 17) 1.5209 -0.000155 0.0002 1.5211 20. B(C 18,C 6) 1.5498 -0.000020 0.0010 1.5508 21. B(C 19,C 18) 1.5289 0.000099 0.0000 1.5289 22. B(C 19,C 2) 1.5381 -0.000585 -0.0002 1.5380 23. B(H 20,C 0) 1.0945 0.000195 -0.0001 1.0944 24. B(H 21,C 0) 1.0904 -0.000447 0.0002 1.0906 25. B(H 22,C 1) 1.0962 0.000135 -0.0001 1.0961 26. B(H 23,C 3) 1.0992 -0.000044 0.0001 1.0993 27. B(H 24,C 3) 1.1004 0.000012 0.0000 1.1004 28. B(H 25,C 3) 1.0987 -0.000147 0.0001 1.0988 29. B(H 26,C 4) 1.1001 0.000048 -0.0001 1.1000 30. B(H 27,C 4) 1.1024 0.000174 -0.0001 1.1023 31. B(H 28,C 5) 1.1034 0.000419 -0.0003 1.1031 32. B(H 29,C 5) 1.0997 0.000162 -0.0001 1.0996 33. B(H 30,C 7) 1.0969 -0.000074 0.0003 1.0972 34. B(H 31,C 7) 1.0974 -0.000262 0.0004 1.0978 35. B(H 32,C 7) 1.0976 -0.000108 0.0001 1.0977 36. B(H 33,C 9) 1.1052 0.000171 -0.0015 1.1037 37. B(H 34,C 9) 1.1078 0.000012 0.0013 1.1091 38. B(H 35,C 10) 1.0981 0.000078 0.0003 1.0984 39. B(H 36,C 10) 1.0972 0.000115 -0.0001 1.0971 40. B(H 37,C 11) 1.0997 0.000355 -0.0002 1.0995 41. B(H 38,C 11) 1.0998 -0.000031 -0.0000 1.0998 42. B(H 39,C 13) 1.1018 0.000166 -0.0002 1.1016 43. B(H 40,C 13) 1.0990 -0.000111 0.0000 1.0991 44. B(H 41,C 13) 1.1020 -0.000083 -0.0001 1.1019 45. B(H 42,C 14) 1.0970 -0.000018 0.0001 1.0970 46. B(H 43,C 14) 1.0996 0.000091 -0.0000 1.0996 47. B(H 44,C 14) 1.1004 0.000129 -0.0001 1.1003 48. B(H 45,C 15) 1.1255 0.000053 0.0009 1.1264 49. B(H 46,C 16) 1.0996 0.000296 -0.0003 1.0992 50. B(H 47,C 16) 1.0957 -0.000089 0.0003 1.0960 51. B(H 48,C 17) 1.0988 -0.000016 -0.0000 1.0988 52. B(H 49,C 17) 1.1020 0.000314 -0.0005 1.1015 53. B(H 50,C 18) 1.1054 0.000141 -0.0001 1.1053 54. B(H 51,C 19) 1.1020 0.000008 0.0000 1.1020 55. B(H 52,C 19) 1.1036 0.000160 0.0001 1.1037 56. A(C 1,C 0,H 20) 122.06 0.000012 0.01 122.07 57. A(H 20,C 0,H 21) 116.78 0.000107 -0.03 116.75 58. A(C 1,C 0,H 21) 121.16 -0.000120 0.02 121.18 59. A(C 0,C 1,C 2) 124.80 -0.000121 0.03 124.83 60. A(C 2,C 1,H 22) 116.38 -0.000156 0.01 116.39 61. A(C 0,C 1,H 22) 118.82 0.000278 -0.03 118.78 62. A(C 3,C 2,C 4) 110.88 0.000397 -0.01 110.87 63. A(C 1,C 2,C 4) 109.46 -0.000138 0.14 109.60 64. A(C 3,C 2,C 19) 110.35 -0.000585 0.15 110.50 65. A(C 4,C 2,C 19) 108.37 0.000052 -0.11 108.26 66. A(C 1,C 2,C 19) 108.66 0.000242 -0.05 108.61 67. A(C 1,C 2,C 3) 109.08 0.000031 -0.11 108.97 68. A(H 23,C 3,H 24) 107.89 0.000109 -0.03 107.86 69. A(C 2,C 3,H 24) 112.85 -0.000024 0.03 112.88 70. A(C 2,C 3,H 23) 110.15 -0.000274 0.05 110.20 71. A(C 2,C 3,H 25) 110.40 0.000089 -0.08 110.32 72. A(H 23,C 3,H 25) 107.55 -0.000048 0.00 107.55 73. A(H 24,C 3,H 25) 107.81 0.000155 0.03 107.84 74. A(C 5,C 4,H 27) 109.56 -0.000226 0.08 109.64 75. A(H 26,C 4,H 27) 105.94 0.000159 0.02 105.96 76. A(C 5,C 4,H 26) 108.60 -0.000136 -0.02 108.59 77. A(C 2,C 4,H 26) 109.61 0.000085 0.08 109.69 78. A(C 2,C 4,C 5) 113.96 0.000286 -0.15 113.81 79. A(C 2,C 4,H 27) 108.85 -0.000174 0.00 108.86 80. A(C 4,C 5,H 28) 110.01 0.000247 -0.07 109.94 81. A(C 4,C 5,C 6) 111.96 -0.000220 0.12 112.07 82. A(C 4,C 5,H 29) 108.53 -0.000076 0.03 108.56 83. A(H 28,C 5,H 29) 107.24 0.000238 -0.07 107.17 84. A(C 6,C 5,H 29) 110.56 0.000005 -0.10 110.46 85. A(C 6,C 5,H 28) 108.44 -0.000170 0.07 108.52 86. A(C 8,C 6,C 18) 111.87 -0.000061 -0.21 111.66 87. A(C 7,C 6,C 18) 111.19 -0.000028 0.01 111.19 88. A(C 5,C 6,C 18) 109.97 0.000015 0.19 110.16 89. A(C 7,C 6,C 8) 99.46 -0.000403 -0.03 99.44 90. A(C 5,C 6,C 8) 114.54 0.000424 -0.01 114.53 91. A(C 5,C 6,C 7) 109.39 0.000014 0.03 109.42 92. A(H 30,C 7,H 32) 108.62 -0.000003 0.07 108.69 93. A(C 6,C 7,H 32) 110.14 -0.000166 -0.03 110.11 94. A(H 30,C 7,H 31) 107.53 0.000039 0.01 107.54 95. A(C 6,C 7,H 31) 113.89 -0.000052 -0.00 113.89 96. A(C 6,C 7,H 30) 107.69 0.000159 -0.02 107.67 97. A(H 31,C 7,H 32) 108.81 0.000032 -0.01 108.80 98. A(C 6,C 8,C 9) 118.64 0.000317 0.25 118.89 99. A(C 6,C 8,C 15) 122.76 -0.000054 -0.18 122.58 100. A(C 9,C 8,C 15) 118.61 -0.000262 -0.07 118.53 101. A(C 8,C 9,C 10) 120.02 0.000175 -0.34 119.68 102. A(C 10,C 9,H 34) 112.29 -0.000458 0.05 112.34 103. A(H 33,C 9,H 34) 101.90 0.000115 0.22 102.12 104. A(C 8,C 9,H 34) 104.32 -0.000058 -0.53 103.80 105. A(C 10,C 9,H 33) 110.56 0.000139 -0.09 110.47 106. A(C 8,C 9,H 33) 106.04 0.000094 0.78 106.82 107. A(C 9,C 10,C 11) 116.73 0.000048 -0.08 116.65 108. A(H 35,C 10,H 36) 105.21 0.000283 -0.10 105.11 109. A(C 11,C 10,H 36) 110.67 0.000039 0.08 110.75 110. A(C 9,C 10,H 36) 107.42 -0.000410 0.07 107.49 111. A(C 11,C 10,H 35) 108.53 -0.000301 0.20 108.73 112. A(C 9,C 10,H 35) 107.65 0.000384 -0.19 107.46 113. A(C 10,C 11,C 12) 116.81 0.000171 -0.25 116.56 114. A(H 37,C 11,H 38) 105.76 0.000008 -0.03 105.73 115. A(C 12,C 11,H 38) 107.72 0.000073 0.08 107.80 116. A(C 10,C 11,H 38) 108.45 -0.000308 0.02 108.47 117. A(C 12,C 11,H 37) 107.55 0.000083 0.05 107.60 118. A(C 10,C 11,H 37) 109.98 -0.000037 0.16 110.14 119. A(C 11,C 12,C 14) 107.08 -0.000285 0.10 107.17 120. A(C 11,C 12,C 13) 111.35 0.000652 -0.10 111.25 121. A(C 14,C 12,C 15) 110.01 0.000650 -0.01 110.00 122. A(C 13,C 12,C 15) 108.49 -0.001099 0.17 108.66 123. A(C 11,C 12,C 15) 110.21 0.000105 -0.09 110.12 124. A(C 13,C 12,C 14) 109.70 0.000010 -0.07 109.63 125. A(H 39,C 13,H 41) 108.48 -0.000105 -0.03 108.44 126. A(H 40,C 13,H 41) 107.36 0.000160 -0.04 107.32 127. A(C 12,C 13,H 41) 112.10 0.000196 0.09 112.19 128. A(H 39,C 13,H 40) 107.32 0.000015 0.00 107.32 129. A(C 12,C 13,H 40) 109.95 0.000195 -0.08 109.87 130. A(C 12,C 13,H 39) 111.44 -0.000449 0.05 111.48 131. A(H 43,C 14,H 44) 107.69 -0.000078 0.00 107.69 132. A(H 42,C 14,H 44) 108.67 0.000225 -0.02 108.65 133. A(C 12,C 14,H 44) 111.37 -0.000266 0.05 111.41 134. A(H 42,C 14,H 43) 107.17 0.000060 0.01 107.18 135. A(C 12,C 14,H 43) 108.68 -0.000049 0.02 108.70 136. A(C 12,C 14,H 42) 113.04 0.000110 -0.06 112.98 137. A(C 12,C 15,C 16) 114.97 -0.000930 0.06 115.02 138. A(C 8,C 15,C 16) 118.64 0.000393 0.16 118.81 139. A(C 16,C 15,H 45) 108.38 0.000058 -0.12 108.26 140. A(C 12,C 15,H 45) 103.63 0.000552 -0.02 103.61 141. A(C 8,C 15,H 45) 94.92 -0.000286 -0.33 94.59 142. A(C 8,C 15,C 12) 112.93 0.000385 0.11 113.04 143. A(C 15,C 16,C 17) 115.77 -0.000305 0.16 115.92 144. A(H 46,C 16,H 47) 105.59 -0.000142 0.02 105.61 145. A(C 17,C 16,H 47) 109.27 0.000048 -0.04 109.23 146. A(C 15,C 16,H 47) 108.89 -0.000053 -0.03 108.86 147. A(C 17,C 16,H 46) 109.25 0.000364 0.05 109.30 148. A(C 15,C 16,H 46) 107.60 0.000099 -0.17 107.42 149. A(C 16,C 17,C 18) 111.47 0.000009 0.28 111.75 150. A(C 18,C 17,H 49) 109.63 0.000117 -0.19 109.45 151. A(C 16,C 17,H 49) 110.79 -0.000307 -0.01 110.78 152. A(C 18,C 17,H 48) 109.77 -0.000222 0.04 109.81 153. A(C 16,C 17,H 48) 109.15 0.000152 0.02 109.17 154. A(H 48,C 17,H 49) 105.86 0.000262 -0.15 105.71 155. A(C 6,C 18,C 17) 110.56 0.000448 -0.09 110.47 156. A(C 19,C 18,H 50) 107.73 -0.000023 0.06 107.80 157. A(C 17,C 18,H 50) 107.86 -0.000199 0.20 108.06 158. A(C 6,C 18,H 50) 106.20 0.000205 0.02 106.22 159. A(C 17,C 18,C 19) 112.26 -0.000194 -0.23 112.03 160. A(C 6,C 18,C 19) 111.92 -0.000228 0.06 111.98 161. A(H 51,C 19,H 52) 105.66 0.000304 0.01 105.67 162. A(C 18,C 19,H 52) 109.60 -0.000166 -0.05 109.55 163. A(C 2,C 19,H 52) 109.20 -0.000121 -0.08 109.12 164. A(C 18,C 19,H 51) 108.25 0.000161 -0.05 108.20 165. A(C 2,C 19,H 51) 109.33 -0.000263 0.05 109.38 166. A(C 2,C 19,C 18) 114.42 0.000104 0.12 114.54 167. D(H 22,C 1,C 0,H 21) 0.18 -0.000046 0.02 0.20 168. D(C 2,C 1,C 0,H 21) 179.89 0.000052 -0.25 179.64 169. D(C 2,C 1,C 0,H 20) 0.39 0.000214 -0.30 0.09 170. D(H 22,C 1,C 0,H 20) -179.32 0.000116 -0.02 -179.34 171. D(C 4,C 2,C 1,C 0) 58.32 0.000300 -1.71 56.61 172. D(C 3,C 2,C 1,C 0) -63.16 -0.000122 -1.72 -64.88 173. D(C 4,C 2,C 1,H 22) -121.96 0.000397 -1.99 -123.95 174. D(C 3,C 2,C 1,H 22) 116.56 -0.000024 -1.99 114.56 175. D(C 19,C 2,C 1,C 0) 176.49 0.000425 -1.80 174.69 176. D(H 24,C 3,C 2,C 19) -59.53 0.000061 0.09 -59.45 177. D(H 24,C 3,C 2,C 1) -178.84 0.000098 0.13 -178.71 178. D(H 24,C 3,C 2,C 4) 60.55 -0.000000 0.03 60.59 179. D(H 23,C 3,C 2,C 19) 61.12 -0.000009 0.10 61.22 180. D(H 23,C 3,C 2,C 1) -58.19 0.000028 0.15 -58.04 181. D(H 23,C 3,C 2,C 4) -178.80 -0.000070 0.05 -178.75 182. D(H 26,C 4,C 2,C 19) 175.18 -0.000276 0.41 175.59 183. D(H 26,C 4,C 2,C 3) 53.92 0.000168 0.30 54.23 184. D(H 26,C 4,C 2,C 1) -66.46 -0.000033 0.35 -66.11 185. D(C 5,C 4,C 2,C 3) -68.01 0.000082 0.37 -67.64 186. D(C 5,C 4,C 2,C 1) 171.60 -0.000119 0.42 172.02 187. D(C 5,C 4,C 2,C 19) 53.25 -0.000361 0.47 53.72 188. D(H 28,C 5,C 4,H 27) -172.87 -0.000027 -0.11 -172.98 189. D(H 28,C 5,C 4,H 26) -57.58 -0.000035 -0.05 -57.64 190. D(H 28,C 5,C 4,C 2) 64.91 0.000168 -0.07 64.84 191. D(C 6,C 5,C 4,H 27) 66.47 0.000165 -0.23 66.24 192. D(C 6,C 5,C 4,H 26) -178.24 0.000156 -0.18 -178.42 193. D(C 6,C 5,C 4,C 2) -55.75 0.000359 -0.19 -55.94 194. D(C 7,C 6,C 5,H 29) 52.35 -0.000144 -0.50 51.85 195. D(C 8,C 6,C 5,C 4) -179.42 0.000353 -0.53 -179.95 196. D(C 7,C 6,C 5,C 4) -68.78 0.000100 -0.55 -69.34 197. D(C 7,C 6,C 5,H 28) 169.66 0.000046 -0.59 169.07 198. D(C 8,C 6,C 5,H 29) -58.28 0.000109 -0.48 -58.76 199. D(C 8,C 6,C 5,H 28) 59.02 0.000299 -0.57 58.45 200. D(H 31,C 7,C 6,C 8) -42.81 0.000173 0.30 -42.51 201. D(H 31,C 7,C 6,C 5) -163.15 -0.000110 0.31 -162.83 202. D(H 30,C 7,C 6,C 18) -43.95 -0.000246 0.06 -43.89 203. D(H 30,C 7,C 6,C 8) -161.95 0.000047 0.31 -161.65 204. D(H 31,C 7,C 6,C 18) 75.20 -0.000121 0.05 75.25 205. D(H 30,C 7,C 6,C 5) 77.71 -0.000235 0.32 78.03 206. D(C 15,C 8,C 6,C 7) 97.18 0.000609 -1.16 96.02 207. D(C 15,C 8,C 6,C 5) -146.32 0.000562 -1.14 -147.46 208. D(C 9,C 8,C 6,C 18) 160.02 0.000901 -0.78 159.24 209. D(C 9,C 8,C 6,C 7) -82.48 0.000627 -0.87 -83.36 210. D(C 9,C 8,C 6,C 5) 34.02 0.000581 -0.85 33.16 211. D(H 34,C 9,C 8,C 6) 53.91 -0.000342 3.65 57.55 212. D(H 33,C 9,C 8,C 15) 127.08 -0.000462 3.60 130.68 213. D(H 33,C 9,C 8,C 6) -53.24 -0.000479 3.32 -49.92 214. D(C 10,C 9,C 8,C 15) 1.07 -0.000877 3.26 4.33 215. D(C 10,C 9,C 8,C 6) -179.25 -0.000894 2.99 -176.27 216. D(H 35,C 10,C 9,H 33) -20.64 -0.000062 -4.20 -24.84 0.25 217. D(H 35,C 10,C 9,C 8) 103.23 0.000350 -3.45 99.79 0.25 218. D(C 11,C 10,C 9,H 34) 104.05 0.000038 -4.51 99.54 0.27 219. D(C 11,C 10,C 9,C 8) -19.01 0.000408 -3.51 -22.52 0.26 220. D(H 35,C 10,C 9,H 34) -133.70 -0.000020 -4.45 -138.15 0.26 221. D(C 11,C 10,C 9,H 33) -142.89 -0.000004 -4.26 -147.15 0.26 222. D(H 37,C 11,C 10,H 36) -3.05 -0.000065 2.00 -1.05 0.26 223. D(H 37,C 11,C 10,H 35) 111.93 0.000124 2.03 113.96 0.26 224. D(H 37,C 11,C 10,C 9) -126.28 0.000424 1.89 -124.40 0.26 225. D(C 12,C 11,C 10,H 36) 119.86 0.000147 2.00 121.86 0.27 226. D(C 12,C 11,C 10,H 35) -125.17 0.000335 2.04 -123.13 0.28 227. D(C 12,C 11,C 10,C 9) -3.38 0.000636 1.89 -1.49 0.27 228. D(C 13,C 12,C 11,C 10) -80.88 -0.000273 -0.26 -81.14 229. D(C 13,C 12,C 11,H 37) 43.27 -0.000130 -0.19 43.08 230. D(C 14,C 12,C 11,H 38) 36.94 -0.000257 -0.08 36.86 231. D(C 14,C 12,C 11,H 37) -76.64 -0.000342 -0.10 -76.75 232. D(C 14,C 12,C 11,C 10) 159.21 -0.000485 -0.18 159.03 233. D(C 13,C 12,C 11,H 38) 156.86 -0.000045 -0.17 156.69 234. D(H 40,C 13,C 12,C 15) 170.98 -0.000032 0.51 171.49 235. D(H 40,C 13,C 12,C 14) 50.78 -0.000162 0.46 51.24 236. D(H 40,C 13,C 12,C 11) -67.57 -0.000219 0.45 -67.12 237. D(H 39,C 13,C 12,C 15) 52.11 0.000106 0.52 52.64 238. D(H 39,C 13,C 12,C 14) -68.08 -0.000023 0.47 -67.61 239. D(H 39,C 13,C 12,C 11) 173.57 -0.000080 0.46 174.03 240. D(H 43,C 14,C 12,C 15) 168.79 0.000411 0.02 168.80 241. D(H 43,C 14,C 12,C 13) -71.94 -0.000533 0.18 -71.77 242. D(H 43,C 14,C 12,C 11) 49.02 0.000089 0.08 49.09 243. D(H 42,C 14,C 12,C 15) -72.37 0.000521 0.01 -72.36 244. D(H 42,C 14,C 12,C 13) 46.90 -0.000423 0.17 47.07 245. D(H 42,C 14,C 12,C 11) 167.86 0.000199 0.07 167.93 246. D(C 16,C 15,C 12,C 14) 44.25 0.000430 -0.83 43.42 247. D(C 16,C 15,C 12,C 13) -75.76 0.000704 -0.84 -76.60 248. D(C 16,C 15,C 12,C 11) 162.09 0.000541 -0.77 161.32 249. D(C 8,C 15,C 12,C 14) -175.29 0.000415 -0.35 -175.64 250. D(C 8,C 15,C 12,C 13) 64.70 0.000689 -0.37 64.34 251. D(C 8,C 15,C 12,C 11) -57.44 0.000526 -0.30 -57.74 252. D(H 45,C 15,C 8,C 6) 110.78 -0.000024 -0.93 109.85 253. D(C 16,C 15,C 8,C 9) 176.38 -0.000061 -0.91 175.46 254. D(C 16,C 15,C 8,C 6) -3.29 -0.000044 -0.63 -3.91 255. D(C 12,C 15,C 8,C 9) 37.49 0.000520 -1.36 36.13 256. D(C 12,C 15,C 8,C 6) -142.17 0.000537 -1.07 -143.25 257. D(H 46,C 16,C 15,H 45) 10.60 -0.000184 2.78 13.39 258. D(H 46,C 16,C 15,C 12) -104.78 -0.000365 2.85 -101.93 259. D(H 46,C 16,C 15,C 8) 117.14 -0.000302 2.37 119.51 260. D(C 17,C 16,C 15,H 45) -111.88 -0.000527 2.75 -109.13 261. D(C 17,C 16,C 15,C 12) 132.74 -0.000708 2.82 135.55 262. D(C 17,C 16,C 15,C 8) -5.35 -0.000645 2.34 -3.01 263. D(H 48,C 17,C 16,H 47) -77.63 0.000043 -1.95 -79.58 264. D(H 48,C 17,C 16,H 46) 37.43 0.000100 -1.91 35.52 265. D(H 48,C 17,C 16,C 15) 159.04 0.000300 -1.99 157.04 266. D(C 18,C 17,C 16,H 47) 160.94 0.000214 -2.18 158.76 267. D(C 18,C 17,C 16,H 46) -84.00 0.000271 -2.15 -86.15 268. D(C 18,C 17,C 16,C 15) 37.61 0.000470 -2.23 35.38 269. D(C 19,C 18,C 17,H 49) -64.56 -0.000130 0.77 -63.78 270. D(C 19,C 18,C 17,H 48) 51.33 0.000126 0.50 51.83 271. D(C 19,C 18,C 17,C 16) 172.40 0.000173 0.73 173.13 272. D(C 6,C 18,C 17,H 49) 61.20 -0.000231 0.61 61.81 273. D(C 6,C 18,C 17,H 48) 177.09 0.000025 0.34 177.43 274. D(C 6,C 18,C 17,C 16) -61.85 0.000072 0.57 -61.28 275. D(C 19,C 18,C 6,C 8) 178.49 -0.000950 0.79 179.28 276. D(C 19,C 18,C 6,C 7) 68.27 -0.000410 0.94 69.20 277. D(C 19,C 18,C 6,C 5) -53.05 -0.000420 0.76 -52.28 278. D(C 17,C 18,C 6,C 8) 52.54 -0.000866 1.11 53.65 279. D(C 17,C 18,C 6,C 7) -57.68 -0.000327 1.26 -56.42 280. D(C 17,C 18,C 6,C 5) -178.99 -0.000337 1.09 -177.91 281. D(H 51,C 19,C 18,H 50) 60.67 0.000063 -0.38 60.28 282. D(H 51,C 19,C 18,C 17) -57.94 0.000437 -0.54 -58.47 283. D(H 51,C 19,C 18,C 6) 177.05 0.000170 -0.29 176.76 284. D(C 2,C 19,C 18,H 50) -61.52 0.000211 -0.49 -62.00 285. D(C 2,C 19,C 18,C 17) 179.88 0.000585 -0.64 179.24 286. D(C 2,C 19,C 18,C 6) 54.86 0.000318 -0.39 54.47 287. D(H 51,C 19,C 2,C 4) -174.56 0.000030 -0.33 -174.90 288. D(H 51,C 19,C 2,C 3) -52.98 0.000191 -0.33 -53.30 289. D(H 51,C 19,C 2,C 1) 66.58 0.000029 -0.40 66.17 290. D(C 18,C 19,C 2,C 4) -52.97 0.000115 -0.28 -53.25 291. D(C 18,C 19,C 2,C 3) 68.62 0.000276 -0.28 68.34 292. D(C 18,C 19,C 2,C 1) -171.83 0.000114 -0.35 -172.18 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 0.344 %) Internal coordinates : 0.000 s ( 0.017 %) B/P matrices and projection : 0.011 s ( 4.530 %) Hessian update/contruction : 0.214 s (90.057 %) Making the step : 0.010 s ( 4.138 %) Converting the step to Cartesian: 0.001 s ( 0.275 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.013 %) Final printing : 0.001 s ( 0.608 %) Total time : 0.237 s Time for energy+gradient : 74.598 s Time for complete geometry iter : 1183.906 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.607576 -0.255173 -1.512019 C 4.441075 -0.896362 -1.499470 C 3.301191 -0.609292 -0.531356 C 3.758441 -0.954048 0.895361 C 2.896213 0.874575 -0.634911 C 1.633949 1.226406 0.153563 C 0.430412 0.350876 -0.257174 C -0.023409 0.735255 -1.715563 C -0.824508 0.647391 0.474036 C -1.095273 2.034322 0.891014 C -2.343235 2.345593 1.720997 C -3.503070 1.334323 1.630590 C -3.298666 0.137199 0.688831 C -3.587278 0.520131 -0.766876 C -4.271489 -0.961609 1.135213 C -1.815974 -0.383261 0.788469 C -1.590298 -1.817045 0.263266 C -0.358677 -2.019054 -0.616742 C 0.805561 -1.150942 -0.164298 C 2.089706 -1.468363 -0.931024 H 5.836998 0.547504 -0.804349 H 6.386578 -0.514134 -2.230051 H 4.272461 -1.699524 -2.226095 H 4.065510 -2.008097 0.951284 H 2.972162 -0.791242 1.647760 H 4.625723 -0.340822 1.176744 H 3.720690 1.509577 -0.278456 H 2.753183 1.131542 -1.697261 H 1.814412 1.089687 1.233176 H 1.407204 2.290569 -0.005435 H 0.677750 0.265961 -2.417056 H -1.032071 0.387189 -1.973494 H 0.020358 1.823818 -1.849863 H -0.188747 2.395789 1.406395 H -1.067044 2.606503 -0.058627 H -2.029010 2.429146 2.770123 H -2.681926 3.351411 1.442934 H -4.427378 1.844656 1.323825 H -3.700698 0.939684 2.637902 H -3.340980 -0.302498 -1.456874 H -4.656775 0.741349 -0.889969 H -3.028585 1.416806 -1.079920 H -4.359088 -1.777631 0.407268 H -5.272199 -0.520821 1.251098 H -3.978754 -1.386770 2.106921 H -1.606220 -0.375588 1.895128 H -1.525632 -2.481266 1.136750 H -2.482899 -2.137894 -0.285813 H -0.065961 -3.077784 -0.590345 H -0.591395 -1.800125 -1.670888 H 0.991210 -1.357158 0.905610 H 2.329034 -2.532844 -0.775979 H 1.909844 -1.357915 -2.014353 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.596783 -0.482208 -2.857302 1 C 6.0000 0 12.011 8.392416 -1.693878 -2.833587 2 C 6.0000 0 12.011 6.238348 -1.151396 -1.004117 3 C 6.0000 0 12.011 7.102424 -1.802890 1.691987 4 C 6.0000 0 12.011 5.473049 1.652708 -1.199807 5 C 6.0000 0 12.011 3.087716 2.317572 0.290192 6 C 6.0000 0 12.011 0.813360 0.663059 -0.485988 7 C 6.0000 0 12.011 -0.044236 1.389430 -3.241945 8 C 6.0000 0 12.011 -1.558094 1.223392 0.895799 9 C 6.0000 0 12.011 -2.069766 3.844311 1.683773 10 C 6.0000 0 12.011 -4.428072 4.432528 3.252214 11 C 6.0000 0 12.011 -6.619842 2.521504 3.081369 12 C 6.0000 0 12.011 -6.233575 0.259268 1.301702 13 C 6.0000 0 12.011 -6.778973 0.982906 -1.449185 14 C 6.0000 0 12.011 -8.071944 -1.817177 2.145241 15 C 6.0000 0 12.011 -3.431694 -0.724258 1.489990 16 C 6.0000 0 12.011 -3.005228 -3.433717 0.497501 17 C 6.0000 0 12.011 -0.677802 -3.815458 -1.165473 18 C 6.0000 0 12.011 1.522290 -2.174965 -0.310478 19 C 6.0000 0 12.011 3.948972 -2.774804 -1.759381 20 H 1.0000 0 1.008 11.030328 1.034633 -1.519999 21 H 1.0000 0 1.008 12.068883 -0.971572 -4.214186 22 H 1.0000 0 1.008 8.073781 -3.211635 -4.206710 23 H 1.0000 0 1.008 7.682700 -3.794754 1.797667 24 H 1.0000 0 1.008 5.616572 -1.495230 3.113815 25 H 1.0000 0 1.008 8.741349 -0.644059 2.223724 26 H 1.0000 0 1.008 7.031085 2.852687 -0.526205 27 H 1.0000 0 1.008 5.202762 2.138305 -3.207358 28 H 1.0000 0 1.008 3.428742 2.059210 2.330365 29 H 1.0000 0 1.008 2.659230 4.328548 -0.010270 30 H 1.0000 0 1.008 1.280763 0.502594 -4.567574 31 H 1.0000 0 1.008 -1.950332 0.731682 -3.729363 32 H 1.0000 0 1.008 0.038471 3.446516 -3.495734 33 H 1.0000 0 1.008 -0.356680 4.527385 2.657702 34 H 1.0000 0 1.008 -2.016421 4.925577 -0.110788 35 H 1.0000 0 1.008 -3.834273 4.590421 5.234773 36 H 1.0000 0 1.008 -5.068106 6.333250 2.726749 37 H 1.0000 0 1.008 -8.366531 3.485894 2.501666 38 H 1.0000 0 1.008 -6.993306 1.775745 4.984913 39 H 1.0000 0 1.008 -6.313537 -0.571638 -2.753093 40 H 1.0000 0 1.008 -8.800029 1.400948 -1.681797 41 H 1.0000 0 1.008 -5.723197 2.677375 -2.040753 42 H 1.0000 0 1.008 -8.237483 -3.359236 0.769625 43 H 1.0000 0 1.008 -9.963012 -0.984210 2.364233 44 H 1.0000 0 1.008 -7.518755 -2.620615 3.981504 45 H 1.0000 0 1.008 -3.035316 -0.709758 3.581272 46 H 1.0000 0 1.008 -2.883027 -4.688914 2.148146 47 H 1.0000 0 1.008 -4.691999 -4.040034 -0.540109 48 H 1.0000 0 1.008 -0.124648 -5.816170 -1.115591 49 H 1.0000 0 1.008 -1.117575 -3.401744 -3.157521 50 H 1.0000 0 1.008 1.873115 -2.564657 1.711355 51 H 1.0000 0 1.008 4.401237 -4.786381 -1.466389 52 H 1.0000 0 1.008 3.609082 -2.566088 -3.806575 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331166382863 0.00000000 0.00000000 C 2 1 0 1.522822839182 124.82918081 0.00000000 C 3 2 1 1.537352757496 108.97026946 295.11920878 C 3 2 1 1.541620621232 109.59579122 56.60765347 C 5 3 2 1.529308948308 113.80546033 172.02430436 C 6 5 3 1.543942773199 112.07277879 304.06047836 C 7 6 5 1.574992465890 109.42379152 290.66329062 C 7 6 5 1.482367239721 114.53563143 180.04570430 C 9 7 6 1.473350181969 118.91266898 33.16248780 C 10 9 7 1.530741761305 119.64982178 183.72828579 C 11 10 9 1.541446431834 116.62989979 337.47873734 C 12 11 10 1.536814069692 116.54534788 358.51314694 C 13 12 11 1.532650419904 111.24550751 278.86291840 C 13 12 11 1.533955388191 107.17640048 159.03231248 C 9 7 6 1.464280598782 122.57073515 212.54031421 C 16 9 7 1.543536063001 118.79989489 356.08622488 C 17 16 9 1.527125457060 115.90403155 356.98981758 C 18 17 16 1.521109842397 111.73946059 35.38098430 C 19 18 17 1.528938379310 112.03658962 173.13276027 H 1 2 3 1.094405470858 122.06507804 0.09095509 H 1 2 3 1.090630457773 121.18142195 179.63586478 H 2 1 3 1.096122490900 118.78259458 180.56825369 H 4 3 2 1.099289857927 110.20112639 301.95784644 H 4 3 2 1.100384026406 112.88282844 181.29452551 H 4 3 2 1.098818268863 110.31941355 60.57503982 H 5 3 2 1.100022479781 109.69276325 293.89071130 H 5 3 2 1.102305324472 108.85707552 49.41329650 H 6 5 3 1.103097541224 109.94116903 64.83830582 H 6 5 3 1.099607553242 108.55965719 181.77888757 H 8 7 6 1.097247707786 107.66681218 78.02588684 H 8 7 6 1.097760342234 113.88731935 197.16443957 H 8 7 6 1.097689312170 110.10997666 319.68211338 H 10 9 7 1.103660147105 106.82903055 310.08017650 H 10 9 7 1.109056600220 103.80658926 57.55130959 H 11 10 9 1.098354375911 107.46596356 99.78465259 H 11 10 9 1.097133655460 107.49835810 212.47292471 H 12 11 10 1.099495537764 110.14516597 235.60311596 H 12 11 10 1.099760718270 108.47623842 120.32797325 H 14 13 12 1.101580228213 111.48400647 174.02973178 H 14 13 12 1.099050661461 109.87152725 292.87698576 H 14 13 12 1.101888965874 112.18972149 52.17724763 H 15 13 12 1.097027677267 112.97817908 167.93276616 H 15 13 12 1.099610599187 108.70385074 49.09376094 H 15 13 12 1.100306140877 111.41081557 290.57618151 H 16 9 7 1.126387882255 94.59377333 109.84973005 H 17 16 9 1.099247735843 107.42820375 119.50909260 H 17 16 9 1.095978355665 108.86429481 233.42129828 H 18 17 16 1.098767729984 109.17596432 157.04341639 H 18 17 16 1.101504228290 110.78083148 273.05890155 H 19 18 17 1.105302427343 108.05905822 54.52809773 H 20 19 18 1.102014855904 108.20310186 301.52438626 H 20 19 18 1.103698201445 109.54663237 56.26577316 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515539902294 0.00000000 0.00000000 C 2 1 0 2.877718116534 124.82918081 0.00000000 C 3 2 1 2.905175682896 108.97026946 295.11920878 C 3 2 1 2.913240776534 109.59579122 56.60765347 C 5 3 2 2.889975086458 113.80546033 172.02430436 C 6 5 3 2.917629007793 112.07277879 304.06047836 C 7 6 5 2.976304423521 109.42379152 290.66329062 C 7 6 5 2.801268112970 114.53563143 180.04570430 C 9 7 6 2.784228343284 118.91266898 33.16248780 C 10 9 7 2.892682710624 119.64982178 183.72828579 C 11 10 9 2.912911606277 116.62989979 337.47873734 C 12 11 10 2.904157710474 116.54534788 358.51314694 C 13 12 11 2.896289552659 111.24550751 278.86291840 C 13 12 11 2.898755585334 107.17640048 159.03231248 C 9 7 6 2.767089314912 122.57073515 212.54031421 C 16 9 7 2.916860436902 118.79989489 356.08622488 C 17 16 9 2.885848885983 115.90403155 356.98981758 C 18 17 16 2.874481021742 111.73946059 35.38098430 C 19 18 17 2.889274812537 112.03658962 173.13276027 H 1 2 3 2.068126619387 122.06507804 0.09095509 H 1 2 3 2.060992878505 121.18142195 179.63586478 H 2 1 3 2.071371317032 118.78259458 180.56825369 H 4 3 2 2.077356773278 110.20112639 301.95784644 H 4 3 2 2.079424452050 112.88282844 181.29452551 H 4 3 2 2.076465599100 110.31941355 60.57503982 H 5 3 2 2.078741227944 109.69276325 293.89071130 H 5 3 2 2.083055179215 108.85707552 49.41329650 H 6 5 3 2.084552251916 109.94116903 64.83830582 H 6 5 3 2.077957130419 108.55965719 181.77888757 H 8 7 6 2.073497668787 107.66681218 78.02588684 H 8 7 6 2.074466407503 113.88731935 197.16443957 H 8 7 6 2.074332180134 110.10997666 319.68211338 H 10 9 7 2.085615422953 106.82903055 310.08017650 H 10 9 7 2.095813241434 103.80658926 57.55130959 H 11 10 9 2.075588968467 107.46596356 99.78465259 H 11 10 9 2.073282141128 107.49835810 212.47292471 H 12 11 10 2.077745451842 110.14516597 235.60311596 H 12 11 10 2.078246570375 108.47623842 120.32797325 H 14 13 12 2.081684945865 111.48400647 174.02973178 H 14 13 12 2.076904757467 109.87152725 292.87698576 H 14 13 12 2.082268375491 112.18972149 52.17724763 H 15 13 12 2.073081871366 112.97817908 167.93276616 H 15 13 12 2.077962886420 108.70385074 49.09376094 H 15 13 12 2.079277269728 111.41081557 290.57618151 H 16 9 7 2.128564618030 94.59377333 109.84973005 H 17 16 9 2.077277174077 107.42820375 119.50909260 H 17 16 9 2.071098940913 108.86429481 233.42129828 H 18 17 16 2.076370094460 109.17596432 157.04341639 H 18 17 16 2.081541326824 110.78083148 273.05890155 H 19 18 17 2.088718882836 108.05905822 54.52809773 H 20 19 18 2.082506273172 108.20310186 301.52438626 H 20 19 18 2.085687335233 109.54663237 56.26577316 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19238 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43743 la=0 lb=0: 6671 shell pairs la=1 lb=0: 7357 shell pairs la=1 lb=1: 2054 shell pairs la=2 lb=0: 1955 shell pairs la=2 lb=1: 1057 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1739.817224318504 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.324e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554410 Total number of batches ... 8682 Average number of points per batch ... 63 Average number of grid points per atom ... 10461 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57752 Total number of batches ... 477 Average number of points per batch ... 121 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124987 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243083 Total number of batches ... 1922 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7625145118972796 0.00e+00 1.12e-04 4.16e-03 1.65e-02 0.700 5.3 2 -780.7636391241189813 -1.12e-03 9.95e-05 3.79e-03 1.33e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7645687701137831 -9.30e-04 8.72e-05 3.44e-03 1.03e-02 0.700 2.2 4 -780.7652935544106185 -7.25e-04 2.28e-04 8.88e-03 7.58e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7673106387087500 -2.02e-03 2.18e-05 7.62e-04 9.09e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7673226490514935 -1.20e-05 1.38e-05 5.01e-04 2.34e-04 5.3 7 -780.7673258019499372 -3.15e-06 7.02e-06 2.38e-04 7.76e-05 3.1 8 -780.7673262222110679 -4.20e-07 2.25e-06 1.10e-04 1.89e-05 2.9 9 -780.7673262412786244 -1.91e-08 1.05e-06 5.19e-05 1.90e-05 2.6 10 -780.7673262450784932 -3.80e-09 2.74e-07 1.41e-05 4.12e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.078 sec) Old exchange energy : -62.119864644 Eh New exchange energy : -62.119795744 Eh Exchange energy change after final integration : 0.000068900 Eh Total energy after final integration : -780.767257345 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76725734461718 Eh -21245.75719 eV Components: Nuclear Repulsion : 1739.81722431850358 Eh 47342.83354 eV Electronic Energy : -2520.58455056358252 Eh -68588.59260 eV One Electron Energy: -4488.80703127171728 Eh -122146.64914 eV Two Electron Energy: 1968.22248070813498 Eh 53558.05654 eV Virial components: Potential Energy : -1551.94338753677653 Eh -42230.52653 eV Kinetic Energy : 771.17613019215935 Eh 20984.76935 eV Virial Ratio : 2.01243701247608 DFT components: N(Alpha) : 75.999959648695 electrons N(Beta) : 75.999959648695 electrons N(Total) : 151.999919297389 electrons E(XC) : -58.010086444107 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7999e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4099e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7359e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.0899e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.1235e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0024e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 38.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1712, -0.0235, 0.0009) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.767257344617 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.8 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000159856 -0.000179549 -0.000078818 2 C : 0.000016881 0.000134604 -0.000069463 3 C : 0.000241836 -0.000183703 -0.000106299 4 C : 0.000000192 0.000031979 -0.000078659 5 C : 0.000057520 -0.000121379 -0.000023766 6 C : -0.000026106 0.000028835 -0.000034176 7 C : -0.000262987 0.000128056 -0.000449573 8 C : 0.000037967 0.000065045 0.000078520 9 C : 0.000034075 0.000104137 0.000083052 10 C : -0.000074896 -0.000113089 -0.000082827 11 C : -0.000084377 -0.000167972 -0.000263155 12 C : 0.000092396 -0.000125784 -0.000056582 13 C : -0.000040397 0.000090247 -0.000253065 14 C : -0.000010246 -0.000149840 0.000002870 15 C : 0.000031257 -0.000045838 0.000057849 16 C : 0.000081496 -0.000080323 0.000075593 17 C : -0.000143935 -0.000096238 0.000260487 18 C : -0.000106206 0.000158286 0.000100023 19 C : -0.000033105 0.000138410 -0.000200194 20 C : 0.000141209 -0.000012485 0.000100412 21 H : 0.000048137 -0.000007068 0.000193008 22 H : -0.000246750 0.000030350 0.000152349 23 H : -0.000213477 0.000092070 -0.000176686 24 H : -0.000013869 0.000024347 -0.000101026 25 H : -0.000032991 -0.000048918 -0.000029966 26 H : -0.000036444 -0.000092787 -0.000052244 27 H : -0.000023197 -0.000008927 0.000173255 28 H : -0.000072898 0.000023532 -0.000095723 29 H : 0.000036101 -0.000181689 0.000231400 30 H : -0.000017198 0.000078419 -0.000089404 31 H : 0.000039426 0.000172406 0.000000289 32 H : 0.000130530 0.000019924 0.000040373 33 H : 0.000032432 -0.000058055 0.000042430 34 H : -0.000078707 -0.000256170 0.000514851 35 H : 0.000197311 0.000228384 0.000114272 36 H : -0.000043334 0.000157831 0.000049958 37 H : 0.000080819 0.000038442 -0.000159113 38 H : -0.000057106 0.000196296 -0.000247542 39 H : -0.000051622 0.000081412 -0.000008994 40 H : 0.000109102 -0.000107504 0.000012549 41 H : 0.000040989 -0.000212458 -0.000046004 42 H : 0.000076785 -0.000080402 -0.000055930 43 H : 0.000020792 -0.000000977 0.000018700 44 H : -0.000036804 0.000048137 0.000063181 45 H : 0.000068690 0.000082664 0.000112710 46 H : -0.000203725 -0.000031792 0.000069560 47 H : 0.000543279 0.000137839 0.000290488 48 H : 0.000066100 -0.000192910 0.000175599 49 H : -0.000108707 -0.000022127 -0.000170076 50 H : -0.000283521 0.000196909 -0.000096628 51 H : 0.000025131 -0.000011167 0.000098962 52 H : -0.000057927 -0.000018759 -0.000010310 53 H : -0.000049781 0.000119347 -0.000076519 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000707680 0.0008220401 -0.0004508709 Norm of the Cartesian gradient ... 0.0017192032 RMS gradient ... 0.0001363417 MAX gradient ... 0.0005432790 ------- TIMINGS ------- Total SCF gradient time .... 20.957 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.144 sec ( 0.7%) RI-J Coulomb gradient .... 0.632 sec ( 3.0%) COSX gradient .... 14.801 sec ( 70.6%) XC gradient .... 5.377 sec ( 25.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.767257345 Eh Current gradient norm .... 0.001719203 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002387758 -0.001727526 -0.000584469 0.001210179 0.003540356 Hessian has 3 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00238776 and components: 1. -0.00010752 2. 0.00032071 3. -0.00055957 4. 0.00013317 5. -0.00038299 6. -0.00114271 7. 0.00149760 8. 0.00043715 9. -0.00026754 10. 0.00969115 11. -0.00174094 12. -0.00721716 13. -0.00075785 14. 0.00011343 15. -0.00120087 16. -0.01233840 17. 0.00075264 18. -0.00044970 19. 0.00021325 20. -0.00039480 21. 0.00030781 22. -0.00093844 23. 0.00011182 24. -0.00003275 25. -0.00004689 26. -0.00013320 27. -0.00012422 28. -0.00002689 29. 0.00005365 30. 0.00033466 31. 0.00011276 32. -0.00006239 33. 0.00018710 34. 0.00167275 35. -0.00016775 36. 0.00294141 37. -0.00296623 38. -0.00237615 39. 0.00024503 40. -0.00057763 41. 0.00157464 42. -0.00041036 43. -0.00015938 44. 0.00130035 45. -0.00001079 46. -0.00024206 47. 0.00007504 48. 0.00237244 49. -0.00033101 50. 0.00035553 51. -0.00009487 52. -0.00034575 53. 0.00018190 54. -0.00002929 55. 0.00010530 56. -0.00021782 57. -0.00006120 58. 0.00027847 59. -0.00087322 60. 0.00116911 61. -0.00025054 62. 0.00092183 63. -0.00333333 64. -0.00006909 65. -0.00119019 66. 0.00092072 67. 0.00268135 68. 0.00006232 69. 0.00015837 70. -0.00056350 71. 0.00128511 72. 0.00006169 73. -0.00104008 74. -0.00049634 75. 0.00028765 76. 0.00214752 77. -0.00097807 78. -0.00083130 79. -0.00005130 80. -0.00036412 81. 0.00041986 82. 0.00060636 83. -0.00090264 84. 0.00103478 85. -0.00085336 86. 0.00313846 87. -0.00152529 88. 0.00169330 89. -0.00938441 90. 0.00155381 91. 0.00357787 92. 0.00042981 93. 0.00010427 94. -0.00146772 95. 0.00096179 96. 0.00110175 97. -0.00114380 98. -0.00834418 99. -0.00615087 100. 0.01455641 101. 0.02497398 102. -0.00808390 103. -0.01170612 104. -0.00233421 105. 0.00932065 106. -0.01865103 107. 0.00108423 108. 0.00421468 109. -0.00394280 110. 0.00104747 111. -0.00808419 112. 0.00642017 113. -0.00011613 114. 0.00618928 115. -0.00576468 116. 0.01636369 117. -0.00184472 118. -0.01405698 119. -0.00106414 120. -0.00131775 121. -0.00253299 122. 0.00316181 123. -0.00519539 124. 0.00689102 125. -0.00266231 126. 0.00208309 127. -0.00332723 128. 0.00028108 129. 0.00158157 130. 0.00215427 131. -0.00055116 132. -0.00144628 133. -0.00069312 134. 0.00043708 135. 0.00371892 136. -0.00137462 137. -0.00131893 138. 0.00406319 139. -0.00707356 140. 0.00607249 141. -0.01451366 142. 0.00881987 143. 0.00224038 144. 0.00068934 145. 0.00044434 146. -0.00280847 147. 0.00123416 148. -0.00194242 149. 0.00153827 150. -0.00130706 151. -0.00068840 152. 0.00037609 153. 0.00091164 154. -0.00090650 155. -0.00050058 156. 0.00129314 157. 0.00202503 158. 0.00112424 159. -0.00389097 160. 0.00039493 161. -0.00026441 162. -0.00122324 163. -0.00089101 164. -0.00016443 165. 0.00096194 166. 0.00146808 167. -0.00056376 168. 0.00608532 169. 0.00623939 170. -0.00040968 171. 0.04743717 172. 0.04669280 173. 0.05393994 174. 0.05319556 175. 0.04463441 176. 0.00127613 177. -0.00147851 178. 0.00034039 179. 0.00106273 180. -0.00169191 181. 0.00012699 182. 0.00454509 183. 0.00482893 184. 0.00307470 185. 0.00334998 186. 0.00159574 187. 0.00306613 188. -0.00386797 189. -0.00260916 190. -0.00285026 191. -0.00281630 192. -0.00155749 193. -0.00179859 194. -0.00187882 195. 0.00479200 196. -0.00366382 197. -0.00288793 198. 0.00657700 199. 0.00556789 200. 0.02704150 201. 0.02859604 202. 0.02556644 203. 0.02753777 204. 0.02507017 205. 0.02909231 206. 0.00355377 207. 0.00283156 208. 0.00073756 209. -0.00484392 210. -0.00556613 211. -0.09194681 212. -0.07969859 213. -0.07171015 214. -0.09485475 215. -0.08686632 216. 0.24546126 217. 0.24866696 218. 0.26369112 219. 0.25346057 220. 0.25889751 221. 0.25025487 222. -0.25847470 223. -0.26021070 224. -0.25740582 225. -0.27281324 226. -0.27454924 227. -0.27174436 228. 0.14812273 229. 0.12776289 230. 0.12424575 231. 0.12078458 232. 0.14114442 233. 0.13122406 234. 0.01380464 235. 0.01085933 236. 0.00860471 237. 0.01106873 238. 0.00812342 239. 0.00586880 240. 0.00046648 241. 0.00705561 242. 0.00877620 243. 0.00265911 244. 0.00924824 245. 0.01096883 246. 0.00525484 247. -0.00357850 248. -0.00074108 249. 0.02121125 250. 0.01237791 251. 0.01521532 252. -0.04600569 253. -0.02146065 254. -0.02974857 255. -0.03584700 256. -0.04413492 257. 0.05802087 258. 0.05596286 259. 0.03725733 260. 0.05637637 261. 0.05431837 262. 0.03561284 263. -0.02301527 264. -0.02127078 265. -0.02128016 266. -0.02505802 267. -0.02331352 268. -0.02332290 269. 0.00679722 270. 0.00515476 271. 0.00752569 272. 0.00394595 273. 0.00230350 274. 0.00467443 275. -0.00051651 276. 0.01000410 277. 0.00538015 278. 0.00470545 279. 0.01522606 280. 0.01060210 281. -0.00361242 282. -0.00465542 283. -0.00124920 284. -0.00571994 285. -0.00676294 286. -0.00335672 287. -0.00261280 288. -0.00227450 289. 0.00153673 290. -0.00109876 291. -0.00076046 292. 0.00305077 Lambda that maximizes along the TS mode: 0.00000150 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00030280 step = -0.05142473 In cycle 2: lambdaN = -0.00002348 step = -0.00027932 In cycle 3: lambdaN = 0.00047051 step = -0.00049399 In cycle 4: lambdaN = 0.00103374 step = -0.00056323 In cycle 5: lambdaN = 0.00105895 step = -0.00002521 In cycle 6: lambdaN = 0.00105681 step = 0.00000214 In cycle 7: lambdaN = 0.00105679 step = 0.00000002 In cycle 8: lambdaN = 0.00105679 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0516 fct2 99990.0517 fct3 0.0000 lambda1 -0.0517 lambda2 -99990.0517 Using lambda anyway Hessian diagonal increased by 0.0019 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00046023 and components: 1. -0.00010752 2. 0.00032071 3. -0.00055957 4. 0.00013317 5. -0.00038299 6. -0.00114271 7. 0.00149760 8. 0.00043715 9. -0.00026754 10. 0.00969115 11. -0.00174094 12. -0.00721716 13. -0.00075785 14. 0.00011343 15. -0.00120087 16. -0.01233840 17. 0.00075264 18. -0.00044970 19. 0.00021325 20. -0.00039480 21. 0.00030781 22. -0.00093844 23. 0.00011182 24. -0.00003275 25. -0.00004689 26. -0.00013320 27. -0.00012422 28. -0.00002689 29. 0.00005365 30. 0.00033466 31. 0.00011276 32. -0.00006239 33. 0.00018710 34. 0.00167275 35. -0.00016775 36. 0.00294141 37. -0.00296623 38. -0.00237615 39. 0.00024503 40. -0.00057763 41. 0.00157464 42. -0.00041036 43. -0.00015938 44. 0.00130035 45. -0.00001079 46. -0.00024206 47. 0.00007504 48. 0.00237244 49. -0.00033101 50. 0.00035553 51. -0.00009487 52. -0.00034575 53. 0.00018190 54. -0.00002929 55. 0.00010530 56. -0.00021782 57. -0.00006120 58. 0.00027847 59. -0.00087322 60. 0.00116911 61. -0.00025054 62. 0.00092183 63. -0.00333333 64. -0.00006909 65. -0.00119019 66. 0.00092072 67. 0.00268135 68. 0.00006232 69. 0.00015837 70. -0.00056350 71. 0.00128511 72. 0.00006169 73. -0.00104008 74. -0.00049634 75. 0.00028765 76. 0.00214752 77. -0.00097807 78. -0.00083130 79. -0.00005130 80. -0.00036412 81. 0.00041986 82. 0.00060636 83. -0.00090264 84. 0.00103478 85. -0.00085336 86. 0.00313846 87. -0.00152529 88. 0.00169330 89. -0.00938441 90. 0.00155381 91. 0.00357787 92. 0.00042981 93. 0.00010427 94. -0.00146772 95. 0.00096179 96. 0.00110175 97. -0.00114380 98. -0.00834418 99. -0.00615087 100. 0.01455641 101. 0.02497398 102. -0.00808390 103. -0.01170612 104. -0.00233421 105. 0.00932065 106. -0.01865103 107. 0.00108423 108. 0.00421468 109. -0.00394280 110. 0.00104747 111. -0.00808419 112. 0.00642017 113. -0.00011613 114. 0.00618928 115. -0.00576468 116. 0.01636369 117. -0.00184472 118. -0.01405698 119. -0.00106414 120. -0.00131775 121. -0.00253299 122. 0.00316181 123. -0.00519539 124. 0.00689102 125. -0.00266231 126. 0.00208309 127. -0.00332723 128. 0.00028108 129. 0.00158157 130. 0.00215427 131. -0.00055116 132. -0.00144628 133. -0.00069312 134. 0.00043708 135. 0.00371892 136. -0.00137462 137. -0.00131893 138. 0.00406319 139. -0.00707356 140. 0.00607249 141. -0.01451366 142. 0.00881987 143. 0.00224038 144. 0.00068934 145. 0.00044434 146. -0.00280847 147. 0.00123416 148. -0.00194242 149. 0.00153827 150. -0.00130706 151. -0.00068840 152. 0.00037609 153. 0.00091164 154. -0.00090650 155. -0.00050058 156. 0.00129314 157. 0.00202503 158. 0.00112424 159. -0.00389097 160. 0.00039493 161. -0.00026441 162. -0.00122324 163. -0.00089101 164. -0.00016443 165. 0.00096194 166. 0.00146808 167. -0.00056376 168. 0.00608532 169. 0.00623939 170. -0.00040968 171. 0.04743717 172. 0.04669280 173. 0.05393994 174. 0.05319556 175. 0.04463441 176. 0.00127613 177. -0.00147851 178. 0.00034039 179. 0.00106273 180. -0.00169191 181. 0.00012699 182. 0.00454509 183. 0.00482893 184. 0.00307470 185. 0.00334998 186. 0.00159574 187. 0.00306613 188. -0.00386797 189. -0.00260916 190. -0.00285026 191. -0.00281630 192. -0.00155749 193. -0.00179859 194. -0.00187882 195. 0.00479200 196. -0.00366382 197. -0.00288793 198. 0.00657700 199. 0.00556789 200. 0.02704150 201. 0.02859604 202. 0.02556644 203. 0.02753777 204. 0.02507017 205. 0.02909231 206. 0.00355377 207. 0.00283156 208. 0.00073756 209. -0.00484392 210. -0.00556613 211. -0.09194681 212. -0.07969859 213. -0.07171015 214. -0.09485475 215. -0.08686632 216. 0.24546126 217. 0.24866696 218. 0.26369112 219. 0.25346057 220. 0.25889751 221. 0.25025487 222. -0.25847470 223. -0.26021070 224. -0.25740582 225. -0.27281324 226. -0.27454924 227. -0.27174436 228. 0.14812273 229. 0.12776289 230. 0.12424575 231. 0.12078458 232. 0.14114442 233. 0.13122406 234. 0.01380464 235. 0.01085933 236. 0.00860471 237. 0.01106873 238. 0.00812342 239. 0.00586880 240. 0.00046648 241. 0.00705561 242. 0.00877620 243. 0.00265911 244. 0.00924824 245. 0.01096883 246. 0.00525484 247. -0.00357850 248. -0.00074108 249. 0.02121125 250. 0.01237791 251. 0.01521532 252. -0.04600569 253. -0.02146065 254. -0.02974857 255. -0.03584700 256. -0.04413492 257. 0.05802087 258. 0.05596286 259. 0.03725733 260. 0.05637637 261. 0.05431837 262. 0.03561284 263. -0.02301527 264. -0.02127078 265. -0.02128016 266. -0.02505802 267. -0.02331352 268. -0.02332290 269. 0.00679722 270. 0.00515476 271. 0.00752569 272. 0.00394595 273. 0.00230350 274. 0.00467443 275. -0.00051651 276. 0.01000410 277. 0.00538015 278. 0.00470545 279. 0.01522606 280. 0.01060210 281. -0.00361242 282. -0.00465542 283. -0.00124920 284. -0.00571994 285. -0.00676294 286. -0.00335672 287. -0.00261280 288. -0.00227450 289. 0.00153673 290. -0.00109876 291. -0.00076046 292. 0.00305077 Lambda that maximizes along the TS mode: 0.00000766 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00033939 step = 0.00033939 In cycle 2: lambdaN = -0.00107883 step = 0.00073944 In cycle 3: lambdaN = -0.00163586 step = 0.00055703 In cycle 4: lambdaN = -0.00171172 step = 0.00007586 In cycle 5: lambdaN = -0.00171253 step = 0.00000081 In cycle 6: lambdaN = -0.00171253 step = 0.00000000 Lambda that minimizes along all other modes: -0.00171253 Calculated stepsize too large ( 0.7485 > 0.3000). Scaled with 0.4008. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0175561721 Transforming coordinates: Iter 0: RMS(Cart)= 0.0596599380 RMS(Int)= 0.3677321133 Iter 5: RMS(Cart)= 0.0000000278 RMS(Int)= 0.0000000159 done Storing new coordinates .... done The predicted energy change is .... -0.000707910 Previously predicted energy change .... -0.000610504 Actually observed energy change .... -0.000613616 Ratio of predicted to observed change .... 1.005097378 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006136162 0.0000050000 NO RMS gradient 0.0002208824 0.0001000000 NO MAX gradient 0.0007594363 0.0003000000 NO RMS step 0.0175561721 0.0020000000 NO MAX step 0.0740253567 0.0040000000 NO ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.72 Max(Dihed) 4.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000106 0.0000 1.3312 2. B(C 2,C 1) 1.5228 -0.000211 -0.0001 1.5227 3. B(C 3,C 2) 1.5374 -0.000240 0.0003 1.5377 4. B(C 4,C 2) 1.5416 -0.000043 -0.0007 1.5409 5. B(C 5,C 4) 1.5293 0.000045 -0.0004 1.5289 6. B(C 6,C 5) 1.5439 0.000046 -0.0006 1.5433 7. B(C 7,C 6) 1.5750 -0.000172 0.0002 1.5752 8. B(C 8,C 6) 1.4824 -0.000054 -0.0006 1.4818 9. B(C 9,C 8) 1.4734 -0.000111 0.0006 1.4740 10. B(C 10,C 9) 1.5307 -0.000185 0.0005 1.5312 11. B(C 11,C 10) 1.5414 0.000061 -0.0005 1.5410 12. B(C 12,C 11) 1.5368 0.000008 -0.0005 1.5363 13. B(C 13,C 12) 1.5327 -0.000088 0.0003 1.5329 14. B(C 14,C 12) 1.5340 -0.000038 -0.0000 1.5339 15. B(C 15,C 8) 1.4643 0.000011 -0.0011 1.4632 16. B(C 15,C 12) 1.5745 -0.000318 -0.0032 1.5713 17. B(C 16,C 15) 1.5435 -0.000240 -0.0000 1.5435 18. B(C 17,C 16) 1.5271 -0.000138 0.0010 1.5281 19. B(C 18,C 17) 1.5211 -0.000093 0.0001 1.5212 20. B(C 18,C 6) 1.5507 -0.000005 0.0008 1.5515 21. B(C 19,C 18) 1.5289 0.000054 0.0001 1.5290 22. B(C 19,C 2) 1.5380 -0.000377 -0.0003 1.5377 23. B(H 20,C 0) 1.0944 0.000134 -0.0001 1.0943 24. B(H 21,C 0) 1.0906 -0.000286 0.0002 1.0908 25. B(H 22,C 1) 1.0961 0.000079 -0.0000 1.0961 26. B(H 23,C 3) 1.0993 -0.000033 0.0001 1.0994 27. B(H 24,C 3) 1.1004 -0.000002 0.0001 1.1005 28. B(H 25,C 3) 1.0988 -0.000093 0.0001 1.0989 29. B(H 26,C 4) 1.1000 0.000035 -0.0001 1.0999 30. B(H 27,C 4) 1.1023 0.000105 -0.0000 1.1023 31. B(H 28,C 5) 1.1031 0.000256 -0.0002 1.1029 32. B(H 29,C 5) 1.0996 0.000093 -0.0001 1.0995 33. B(H 30,C 7) 1.0972 -0.000048 0.0003 1.0975 34. B(H 31,C 7) 1.0978 -0.000137 0.0006 1.0983 35. B(H 32,C 7) 1.0977 -0.000061 0.0000 1.0977 36. B(H 33,C 9) 1.1037 0.000090 -0.0013 1.1023 37. B(H 34,C 9) 1.1091 0.000025 0.0009 1.1100 38. B(H 35,C 10) 1.0984 0.000045 0.0000 1.0984 39. B(H 36,C 10) 1.0971 0.000051 0.0000 1.0971 40. B(H 37,C 11) 1.0995 0.000210 -0.0002 1.0993 41. B(H 38,C 11) 1.0998 -0.000029 0.0002 1.0999 42. B(H 39,C 13) 1.1016 0.000099 -0.0002 1.1013 43. B(H 40,C 13) 1.0991 -0.000078 0.0000 1.0991 44. B(H 41,C 13) 1.1019 -0.000011 -0.0000 1.1019 45. B(H 42,C 14) 1.0970 -0.000010 0.0000 1.0971 46. B(H 43,C 14) 1.0996 0.000059 -0.0001 1.0995 47. B(H 44,C 14) 1.1003 0.000083 -0.0000 1.1003 48. B(H 45,C 15) 1.1264 0.000029 0.0016 1.1280 49. B(H 46,C 16) 1.0992 0.000179 -0.0003 1.0990 50. B(H 47,C 16) 1.0960 -0.000085 0.0004 1.0964 51. B(H 48,C 17) 1.0988 -0.000011 -0.0000 1.0987 52. B(H 49,C 17) 1.1015 0.000192 -0.0004 1.1011 53. B(H 50,C 18) 1.1053 0.000103 -0.0001 1.1053 54. B(H 51,C 19) 1.1020 0.000004 0.0000 1.1021 55. B(H 52,C 19) 1.1037 0.000094 0.0001 1.1038 56. A(C 1,C 0,H 20) 122.07 -0.000012 0.01 122.08 57. A(H 20,C 0,H 21) 116.75 0.000068 -0.02 116.73 58. A(C 1,C 0,H 21) 121.18 -0.000057 0.01 121.19 59. A(C 0,C 1,C 2) 124.83 -0.000128 0.05 124.88 60. A(C 2,C 1,H 22) 116.39 -0.000051 -0.04 116.35 61. A(C 0,C 1,H 22) 118.78 0.000180 -0.01 118.77 62. A(C 3,C 2,C 4) 110.87 0.000266 0.01 110.89 63. A(C 1,C 2,C 4) 109.60 -0.000112 0.24 109.84 64. A(C 3,C 2,C 19) 110.50 -0.000379 0.12 110.62 65. A(C 4,C 2,C 19) 108.26 0.000046 -0.13 108.12 66. A(C 1,C 2,C 19) 108.61 0.000172 -0.07 108.54 67. A(C 1,C 2,C 3) 108.97 0.000006 -0.17 108.80 68. A(H 23,C 3,H 24) 107.86 0.000056 -0.04 107.82 69. A(C 2,C 3,H 24) 112.88 0.000032 0.02 112.90 70. A(C 2,C 3,H 23) 110.20 -0.000187 0.05 110.25 71. A(C 2,C 3,H 25) 110.32 0.000032 -0.09 110.23 72. A(H 23,C 3,H 25) 107.55 -0.000038 -0.00 107.55 73. A(H 24,C 3,H 25) 107.84 0.000108 0.07 107.91 74. A(C 5,C 4,H 27) 109.64 -0.000138 0.06 109.71 75. A(H 26,C 4,H 27) 105.96 0.000088 0.04 106.00 76. A(C 5,C 4,H 26) 108.59 -0.000066 -0.06 108.53 77. A(C 2,C 4,H 26) 109.69 0.000039 0.13 109.82 78. A(C 2,C 4,C 5) 113.81 0.000180 -0.15 113.66 79. A(C 2,C 4,H 27) 108.86 -0.000107 -0.02 108.84 80. A(C 4,C 5,H 28) 109.94 0.000155 -0.05 109.89 81. A(C 4,C 5,C 6) 112.07 -0.000125 0.11 112.18 82. A(C 4,C 5,H 29) 108.56 -0.000045 0.01 108.57 83. A(H 28,C 5,H 29) 107.17 0.000159 -0.06 107.11 84. A(C 6,C 5,H 29) 110.46 -0.000005 -0.08 110.39 85. A(C 6,C 5,H 28) 108.52 -0.000124 0.06 108.58 86. A(C 8,C 6,C 18) 111.65 -0.000025 -0.13 111.52 87. A(C 7,C 6,C 18) 111.19 0.000002 -0.02 111.17 88. A(C 5,C 6,C 18) 110.16 -0.000018 0.18 110.34 89. A(C 7,C 6,C 8) 99.44 -0.000277 -0.20 99.24 90. A(C 5,C 6,C 8) 114.54 0.000283 0.04 114.58 91. A(C 5,C 6,C 7) 109.42 0.000014 0.10 109.53 92. A(H 30,C 7,H 32) 108.69 -0.000031 0.07 108.76 93. A(C 6,C 7,H 32) 110.11 -0.000094 -0.04 110.07 94. A(H 30,C 7,H 31) 107.54 0.000020 -0.01 107.53 95. A(C 6,C 7,H 31) 113.89 -0.000010 -0.01 113.88 96. A(C 6,C 7,H 30) 107.67 0.000092 0.02 107.68 97. A(H 31,C 7,H 32) 108.80 0.000024 -0.02 108.79 98. A(C 6,C 8,C 9) 118.91 0.000193 0.16 119.08 99. A(C 6,C 8,C 15) 122.57 -0.000048 -0.29 122.28 100. A(C 9,C 8,C 15) 118.51 -0.000145 0.13 118.64 101. A(C 8,C 9,C 10) 119.65 0.000195 -0.05 119.60 102. A(C 10,C 9,H 34) 112.34 -0.000268 -0.17 112.17 103. A(H 33,C 9,H 34) 102.12 0.000038 0.17 102.29 104. A(C 8,C 9,H 34) 103.81 -0.000051 -0.65 103.16 105. A(C 10,C 9,H 33) 110.48 0.000054 0.07 110.55 106. A(C 8,C 9,H 33) 106.83 0.000013 0.67 107.50 107. A(C 9,C 10,C 11) 116.63 -0.000041 -0.05 116.58 108. A(H 35,C 10,H 36) 105.11 0.000153 0.00 105.11 109. A(C 11,C 10,H 36) 110.75 0.000039 0.04 110.79 110. A(C 9,C 10,H 36) 107.50 -0.000251 0.07 107.57 111. A(C 11,C 10,H 35) 108.73 -0.000174 0.07 108.80 112. A(C 9,C 10,H 35) 107.47 0.000306 -0.13 107.34 113. A(C 10,C 11,C 12) 116.55 0.000134 -0.25 116.30 114. A(H 37,C 11,H 38) 105.73 -0.000009 0.05 105.78 115. A(C 12,C 11,H 38) 107.80 0.000041 0.01 107.81 116. A(C 10,C 11,H 38) 108.48 -0.000185 0.22 108.69 117. A(C 12,C 11,H 37) 107.60 0.000045 0.04 107.64 118. A(C 10,C 11,H 37) 110.15 -0.000037 -0.04 110.11 119. A(C 11,C 12,C 14) 107.18 -0.000219 0.07 107.25 120. A(C 11,C 12,C 13) 111.25 0.000412 -0.11 111.14 121. A(C 14,C 12,C 15) 110.00 0.000424 -0.04 109.96 122. A(C 13,C 12,C 15) 108.66 -0.000759 0.13 108.79 123. A(C 11,C 12,C 15) 110.12 0.000120 -0.10 110.02 124. A(C 13,C 12,C 14) 109.63 0.000044 0.04 109.67 125. A(H 39,C 13,H 41) 108.44 -0.000118 -0.06 108.39 126. A(H 40,C 13,H 41) 107.32 0.000184 -0.03 107.29 127. A(C 12,C 13,H 41) 112.19 0.000083 0.05 112.24 128. A(H 39,C 13,H 40) 107.32 0.000007 -0.00 107.32 129. A(C 12,C 13,H 40) 109.87 0.000128 -0.03 109.84 130. A(C 12,C 13,H 39) 111.48 -0.000272 0.07 111.55 131. A(H 43,C 14,H 44) 107.69 -0.000041 -0.02 107.68 132. A(H 42,C 14,H 44) 108.65 0.000132 -0.04 108.61 133. A(C 12,C 14,H 44) 111.41 -0.000166 0.00 111.41 134. A(H 42,C 14,H 43) 107.18 0.000026 0.04 107.23 135. A(C 12,C 14,H 43) 108.70 -0.000031 0.08 108.78 136. A(C 12,C 14,H 42) 112.98 0.000080 -0.06 112.92 137. A(C 12,C 15,C 16) 115.04 -0.000566 -0.07 114.96 138. A(C 8,C 15,C 16) 118.80 0.000272 0.23 119.03 139. A(C 16,C 15,H 45) 108.26 0.000058 -0.23 108.03 140. A(C 12,C 15,H 45) 103.61 0.000355 0.21 103.82 141. A(C 8,C 15,H 45) 94.59 -0.000180 -0.72 93.88 142. A(C 8,C 15,C 12) 113.04 0.000175 0.38 113.42 143. A(C 15,C 16,C 17) 115.90 -0.000176 0.17 116.07 144. A(H 46,C 16,H 47) 105.61 -0.000102 0.02 105.63 145. A(C 17,C 16,H 47) 109.23 0.000034 -0.06 109.17 146. A(C 15,C 16,H 47) 108.86 -0.000040 -0.10 108.76 147. A(C 17,C 16,H 46) 109.30 0.000228 0.14 109.45 148. A(C 15,C 16,H 46) 107.43 0.000060 -0.18 107.25 149. A(C 16,C 17,C 18) 111.74 -0.000037 0.33 112.07 150. A(C 18,C 17,H 49) 109.45 0.000115 -0.23 109.22 151. A(C 16,C 17,H 49) 110.78 -0.000193 -0.07 110.71 152. A(C 18,C 17,H 48) 109.81 -0.000126 0.02 109.82 153. A(C 16,C 17,H 48) 109.18 0.000098 0.05 109.23 154. A(H 48,C 17,H 49) 105.71 0.000152 -0.13 105.58 155. A(C 6,C 18,C 17) 110.47 0.000319 -0.07 110.40 156. A(C 19,C 18,H 50) 107.80 -0.000021 0.09 107.88 157. A(C 17,C 18,H 50) 108.06 -0.000140 0.23 108.29 158. A(C 6,C 18,H 50) 106.22 0.000123 0.04 106.26 159. A(C 17,C 18,C 19) 112.04 -0.000139 -0.29 111.74 160. A(C 6,C 18,C 19) 111.98 -0.000140 0.04 112.02 161. A(H 51,C 19,H 52) 105.67 0.000173 0.02 105.69 162. A(C 18,C 19,H 52) 109.55 -0.000090 -0.07 109.48 163. A(C 2,C 19,H 52) 109.12 -0.000063 -0.09 109.03 164. A(C 18,C 19,H 51) 108.20 0.000106 -0.05 108.16 165. A(C 2,C 19,H 51) 109.38 -0.000179 0.05 109.43 166. A(C 2,C 19,C 18) 114.54 0.000063 0.13 114.67 167. D(H 22,C 1,C 0,H 21) 0.20 -0.000030 0.04 0.24 168. D(C 2,C 1,C 0,H 21) 179.64 0.000051 -0.43 179.21 169. D(C 2,C 1,C 0,H 20) 0.09 0.000171 -0.46 -0.37 170. D(H 22,C 1,C 0,H 20) -179.34 0.000089 0.01 -179.33 171. D(C 4,C 2,C 1,C 0) 56.61 0.000315 -2.97 53.64 172. D(C 3,C 2,C 1,C 0) -64.88 0.000053 -3.03 -67.91 173. D(C 4,C 2,C 1,H 22) -123.95 0.000396 -3.43 -127.37 174. D(C 3,C 2,C 1,H 22) 114.56 0.000135 -3.49 111.08 175. D(C 19,C 2,C 1,C 0) 174.69 0.000406 -3.04 171.65 176. D(H 24,C 3,C 2,C 19) -59.45 0.000026 0.15 -59.30 177. D(H 24,C 3,C 2,C 1) -178.71 0.000040 0.26 -178.44 178. D(H 24,C 3,C 2,C 4) 60.59 0.000008 0.07 60.66 179. D(H 23,C 3,C 2,C 19) 61.22 -0.000012 0.14 61.36 180. D(H 23,C 3,C 2,C 1) -58.04 0.000001 0.26 -57.78 181. D(H 23,C 3,C 2,C 4) -178.75 -0.000030 0.06 -178.68 182. D(H 26,C 4,C 2,C 19) 175.59 -0.000199 0.39 175.98 183. D(H 26,C 4,C 2,C 3) 54.23 0.000075 0.31 54.54 184. D(H 26,C 4,C 2,C 1) -66.11 -0.000029 0.36 -65.75 185. D(C 5,C 4,C 2,C 3) -67.64 0.000007 0.40 -67.24 186. D(C 5,C 4,C 2,C 1) 172.02 -0.000097 0.44 172.47 187. D(C 5,C 4,C 2,C 19) 53.72 -0.000267 0.47 54.19 188. D(H 28,C 5,C 4,H 27) -172.98 -0.000008 -0.18 -173.16 189. D(H 28,C 5,C 4,H 26) -57.64 -0.000014 -0.13 -57.77 190. D(H 28,C 5,C 4,C 2) 64.84 0.000109 -0.10 64.73 191. D(C 6,C 5,C 4,H 27) 66.24 0.000126 -0.29 65.94 192. D(C 6,C 5,C 4,H 26) -178.42 0.000119 -0.24 -178.66 193. D(C 6,C 5,C 4,C 2) -55.94 0.000242 -0.22 -56.16 194. D(C 7,C 6,C 5,H 29) 51.85 -0.000073 -0.50 51.36 195. D(C 8,C 6,C 5,C 4) -179.95 0.000249 -0.37 -180.32 196. D(C 7,C 6,C 5,C 4) -69.34 0.000072 -0.53 -69.87 197. D(C 7,C 6,C 5,H 28) 169.07 0.000043 -0.58 168.49 198. D(C 8,C 6,C 5,H 29) -58.76 0.000103 -0.34 -59.10 199. D(C 8,C 6,C 5,H 28) 58.45 0.000219 -0.41 58.04 200. D(H 31,C 7,C 6,C 8) -42.50 0.000108 0.63 -41.88 201. D(H 31,C 7,C 6,C 5) -162.84 -0.000078 0.65 -162.19 202. D(H 30,C 7,C 6,C 18) -43.89 -0.000148 0.37 -43.53 203. D(H 30,C 7,C 6,C 8) -161.64 0.000025 0.63 -161.01 204. D(H 31,C 7,C 6,C 18) 75.25 -0.000066 0.36 75.61 205. D(H 30,C 7,C 6,C 5) 78.03 -0.000161 0.65 78.67 206. D(C 15,C 8,C 6,C 7) 96.02 0.000454 -0.88 95.14 207. D(C 15,C 8,C 6,C 5) -147.46 0.000423 -0.87 -148.33 208. D(C 9,C 8,C 6,C 18) 159.24 0.000597 -0.53 158.71 209. D(C 9,C 8,C 6,C 7) -83.36 0.000442 -0.71 -84.07 210. D(C 9,C 8,C 6,C 5) 33.16 0.000411 -0.70 32.46 211. D(H 34,C 9,C 8,C 6) 57.55 -0.000448 2.90 60.45 212. D(H 33,C 9,C 8,C 15) 130.68 -0.000486 2.89 133.57 213. D(H 33,C 9,C 8,C 6) -49.92 -0.000474 2.73 -47.19 214. D(C 10,C 9,C 8,C 15) 4.32 -0.000728 2.21 6.53 215. D(C 10,C 9,C 8,C 6) -176.27 -0.000716 2.04 -174.23 216. D(H 35,C 10,C 9,H 33) -24.84 0.000117 -1.10 -25.93 217. D(H 35,C 10,C 9,C 8) 99.78 0.000352 -0.11 99.67 218. D(C 11,C 10,C 9,H 34) 99.54 0.000209 -1.20 98.34 0.26 219. D(C 11,C 10,C 9,C 8) -22.52 0.000366 -0.06 -22.59 0.25 220. D(H 35,C 10,C 9,H 34) -138.15 0.000195 -1.25 -139.40 0.26 221. D(C 11,C 10,C 9,H 33) -147.15 0.000131 -1.05 -148.19 0.25 222. D(H 37,C 11,C 10,H 36) -1.05 -0.000071 -1.57 -2.62 0.26 223. D(H 37,C 11,C 10,H 35) 113.96 0.000034 -1.51 112.46 0.26 224. D(H 37,C 11,C 10,C 9) -124.40 0.000271 -1.66 -126.05 0.26 225. D(C 12,C 11,C 10,H 36) 121.86 0.000062 -1.74 120.12 0.27 226. D(C 12,C 11,C 10,H 35) -123.13 0.000167 -1.68 -124.80 0.27 227. D(C 12,C 11,C 10,C 9) -1.49 0.000405 -1.83 -3.31 0.27 228. D(C 13,C 12,C 11,C 10) -81.14 -0.000160 1.68 -79.46 229. D(C 13,C 12,C 11,H 37) 43.08 -0.000074 1.48 44.56 230. D(C 14,C 12,C 11,H 38) 36.86 -0.000198 1.53 38.39 231. D(C 14,C 12,C 11,H 37) -76.75 -0.000230 1.44 -75.31 232. D(C 14,C 12,C 11,C 10) 159.03 -0.000316 1.64 160.67 233. D(C 13,C 12,C 11,H 38) 156.69 -0.000042 1.56 158.25 234. D(H 40,C 13,C 12,C 15) 171.49 -0.000032 0.49 171.98 235. D(H 40,C 13,C 12,C 14) 51.24 -0.000112 0.44 51.68 236. D(H 40,C 13,C 12,C 11) -67.12 -0.000123 0.39 -66.73 237. D(H 39,C 13,C 12,C 15) 52.64 0.000048 0.48 53.12 238. D(H 39,C 13,C 12,C 14) -67.61 -0.000032 0.42 -67.19 239. D(H 39,C 13,C 12,C 11) 174.03 -0.000043 0.37 174.40 240. D(H 43,C 14,C 12,C 15) 168.80 0.000279 0.27 169.07 241. D(H 43,C 14,C 12,C 13) -71.77 -0.000366 0.43 -71.34 242. D(H 43,C 14,C 12,C 11) 49.09 0.000026 0.37 49.46 243. D(H 42,C 14,C 12,C 15) -72.36 0.000341 0.33 -72.02 244. D(H 42,C 14,C 12,C 13) 47.07 -0.000304 0.49 47.57 245. D(H 42,C 14,C 12,C 11) 167.93 0.000088 0.43 168.36 246. D(C 16,C 15,C 12,C 14) 43.42 0.000308 -0.54 42.89 247. D(C 16,C 15,C 12,C 13) -76.60 0.000467 -0.64 -77.24 248. D(C 16,C 15,C 12,C 11) 161.33 0.000371 -0.53 160.80 249. D(C 8,C 15,C 12,C 14) -175.64 0.000275 0.24 -175.41 250. D(C 8,C 15,C 12,C 13) 64.34 0.000434 0.13 64.47 251. D(C 8,C 15,C 12,C 11) -57.74 0.000337 0.24 -57.50 252. D(H 45,C 15,C 8,C 6) 109.85 0.000081 -2.05 107.80 253. D(C 16,C 15,C 8,C 9) 175.47 0.000051 -1.56 173.91 254. D(C 16,C 15,C 8,C 6) -3.91 0.000037 -1.39 -5.30 255. D(C 12,C 15,C 8,C 9) 36.13 0.000442 -2.23 33.89 256. D(C 12,C 15,C 8,C 6) -143.25 0.000428 -2.07 -145.32 257. D(H 46,C 16,C 15,H 45) 13.39 -0.000300 4.24 17.63 258. D(H 46,C 16,C 15,C 12) -101.93 -0.000451 4.18 -97.75 259. D(H 46,C 16,C 15,C 8) 119.51 -0.000349 3.31 122.82 260. D(C 17,C 16,C 15,H 45) -109.13 -0.000524 4.08 -105.05 261. D(C 17,C 16,C 15,C 12) 135.55 -0.000676 4.02 139.57 262. D(C 17,C 16,C 15,C 8) -3.01 -0.000573 3.14 0.13 263. D(H 48,C 17,C 16,H 47) -79.58 0.000158 -2.54 -82.12 264. D(H 48,C 17,C 16,H 46) 35.52 0.000180 -2.47 33.05 265. D(H 48,C 17,C 16,C 15) 157.04 0.000313 -2.47 154.57 266. D(C 18,C 17,C 16,H 47) 158.76 0.000274 -2.81 155.95 267. D(C 18,C 17,C 16,H 46) -86.14 0.000296 -2.74 -88.88 268. D(C 18,C 17,C 16,C 15) 35.38 0.000430 -2.74 32.64 269. D(C 19,C 18,C 17,H 49) -63.78 -0.000127 0.93 -62.85 270. D(C 19,C 18,C 17,H 48) 51.84 0.000051 0.66 52.49 271. D(C 19,C 18,C 17,C 16) 173.13 0.000063 0.95 174.08 272. D(C 6,C 18,C 17,H 49) 61.81 -0.000170 0.71 62.52 273. D(C 6,C 18,C 17,H 48) 177.43 0.000007 0.43 177.86 274. D(C 6,C 18,C 17,C 16) -61.28 0.000020 0.73 -60.55 275. D(C 19,C 18,C 6,C 8) 179.28 -0.000647 0.66 179.93 276. D(C 19,C 18,C 6,C 7) 69.21 -0.000298 0.99 70.19 277. D(C 19,C 18,C 6,C 5) -52.28 -0.000305 0.75 -51.53 278. D(C 17,C 18,C 6,C 8) 53.65 -0.000603 1.07 54.72 279. D(C 17,C 18,C 6,C 7) -56.42 -0.000255 1.40 -55.02 280. D(C 17,C 18,C 6,C 5) -177.91 -0.000261 1.16 -176.75 281. D(H 51,C 19,C 18,H 50) 60.29 0.000063 -0.40 59.88 282. D(H 51,C 19,C 18,C 17) -58.48 0.000330 -0.56 -59.04 283. D(H 51,C 19,C 18,C 6) 176.76 0.000122 -0.27 176.49 284. D(C 2,C 19,C 18,H 50) -62.01 0.000172 -0.51 -62.52 285. D(C 2,C 19,C 18,C 17) 179.23 0.000439 -0.68 178.56 286. D(C 2,C 19,C 18,C 6) 54.47 0.000231 -0.39 54.08 287. D(H 51,C 19,C 2,C 4) -174.90 0.000039 -0.34 -175.24 288. D(H 51,C 19,C 2,C 3) -53.30 0.000163 -0.34 -53.64 289. D(H 51,C 19,C 2,C 1) 66.17 0.000050 -0.51 65.66 290. D(C 18,C 19,C 2,C 4) -53.25 0.000086 -0.28 -53.53 291. D(C 18,C 19,C 2,C 3) 68.34 0.000209 -0.27 68.07 292. D(C 18,C 19,C 2,C 1) -172.18 0.000097 -0.45 -172.63 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 3.796 %) Internal coordinates : 0.000 s ( 0.151 %) B/P matrices and projection : 0.011 s (41.712 %) Hessian update/contruction : 0.002 s ( 6.477 %) Making the step : 0.010 s (38.161 %) Converting the step to Cartesian: 0.001 s ( 2.534 %) Storing new data : 0.000 s ( 0.151 %) Checking convergence : 0.000 s ( 0.151 %) Final printing : 0.002 s ( 6.858 %) Total time : 0.026 s Time for energy+gradient : 68.307 s Time for complete geometry iter : 68.513 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.605763 -0.244243 -1.503091 C 4.459637 -0.919718 -1.455621 C 3.306092 -0.611987 -0.510453 C 3.745776 -0.930427 0.928227 C 2.899772 0.868235 -0.645889 C 1.632133 1.229726 0.128744 C 0.431595 0.347647 -0.274410 C -0.025412 0.716586 -1.735990 C -0.825241 0.648085 0.450831 C -1.098203 2.034881 0.868867 C -2.326035 2.336298 1.732947 C -3.476465 1.312339 1.677920 C -3.298149 0.140170 0.700915 C -3.620893 0.564512 -0.736299 C -4.261925 -0.969259 1.140480 C -1.817603 -0.383393 0.753797 C -1.609573 -1.808271 0.198204 C -0.349865 -2.023468 -0.639561 C 0.805493 -1.154246 -0.166412 C 2.100388 -1.477635 -0.912484 H 5.804011 0.610633 -0.849345 H 6.398817 -0.525434 -2.197225 H 4.322828 -1.774491 -2.127983 H 4.055384 -1.982324 1.007428 H 2.949374 -0.757138 1.667638 H 4.607906 -0.309213 1.208307 H 3.719036 1.513462 -0.296151 H 2.762482 1.103432 -1.714009 H 1.807382 1.111384 1.211197 H 1.404306 2.290789 -0.047968 H 0.669744 0.233544 -2.434582 H -1.038002 0.371951 -1.985504 H 0.024461 1.803263 -1.883210 H -0.183920 2.423125 1.346851 H -1.116171 2.589641 -0.092393 H -1.981149 2.425588 2.771921 H -2.683036 3.337972 1.462916 H -4.419612 1.816914 1.424305 H -3.623058 0.892387 2.683908 H -3.400608 -0.240464 -1.454948 H -4.691175 0.798260 -0.824795 H -3.062824 1.464497 -1.040712 H -4.361660 -1.768426 0.395527 H -5.260802 -0.533303 1.286056 H -3.950232 -1.416814 2.096055 H -1.576880 -0.399697 1.855700 H -1.600463 -2.494887 1.056208 H -2.488501 -2.087824 -0.394526 H -0.061852 -3.082845 -0.595131 H -0.548570 -1.815247 -1.702333 H 0.973370 -1.354943 0.907420 H 2.338710 -2.540048 -0.742164 H 1.933418 -1.379571 -1.999183 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.593357 -0.461553 -2.840431 1 C 6.0000 0 12.011 8.427492 -1.738015 -2.750724 2 C 6.0000 0 12.011 6.247608 -1.156488 -0.964615 3 C 6.0000 0 12.011 7.078492 -1.758252 1.754095 4 C 6.0000 0 12.011 5.479776 1.640726 -1.220553 5 C 6.0000 0 12.011 3.084284 2.323845 0.243292 6 C 6.0000 0 12.011 0.815596 0.656957 -0.518560 7 C 6.0000 0 12.011 -0.048022 1.354152 -3.280546 8 C 6.0000 0 12.011 -1.559480 1.224704 0.851947 9 C 6.0000 0 12.011 -2.075303 3.845368 1.641921 10 C 6.0000 0 12.011 -4.395570 4.414963 3.274795 11 C 6.0000 0 12.011 -6.569566 2.479962 3.170809 12 C 6.0000 0 12.011 -6.232597 0.264882 1.324537 13 C 6.0000 0 12.011 -6.842497 1.066772 -1.391404 14 C 6.0000 0 12.011 -8.053871 -1.831633 2.155194 15 C 6.0000 0 12.011 -3.434772 -0.724508 1.424470 16 C 6.0000 0 12.011 -3.041651 -3.417138 0.374551 17 C 6.0000 0 12.011 -0.661149 -3.823801 -1.208596 18 C 6.0000 0 12.011 1.522161 -2.181210 -0.314473 19 C 6.0000 0 12.011 3.969158 -2.792326 -1.724345 20 H 1.0000 0 1.008 10.967991 1.153929 -1.605030 21 H 1.0000 0 1.008 12.092012 -0.992927 -4.152153 22 H 1.0000 0 1.008 8.168961 -3.353302 -4.021304 23 H 1.0000 0 1.008 7.663565 -3.746050 1.903762 24 H 1.0000 0 1.008 5.573510 -1.430784 3.151378 25 H 1.0000 0 1.008 8.707681 -0.584328 2.283370 26 H 1.0000 0 1.008 7.027960 2.860029 -0.559645 27 H 1.0000 0 1.008 5.220334 2.085184 -3.239007 28 H 1.0000 0 1.008 3.415456 2.100211 2.288830 29 H 1.0000 0 1.008 2.653754 4.328964 -0.090647 30 H 1.0000 0 1.008 1.265632 0.441335 -4.600693 31 H 1.0000 0 1.008 -1.961539 0.702885 -3.752058 32 H 1.0000 0 1.008 0.046224 3.407672 -3.558751 33 H 1.0000 0 1.008 -0.347558 4.579043 2.545180 34 H 1.0000 0 1.008 -2.109258 4.893712 -0.174598 35 H 1.0000 0 1.008 -3.743828 4.583696 5.238171 36 H 1.0000 0 1.008 -5.070204 6.307853 2.764510 37 H 1.0000 0 1.008 -8.351856 3.433471 2.691547 38 H 1.0000 0 1.008 -6.846587 1.686367 5.071852 39 H 1.0000 0 1.008 -6.426218 -0.454411 -2.749453 40 H 1.0000 0 1.008 -8.865037 1.508492 -1.558637 41 H 1.0000 0 1.008 -5.787899 2.767499 -1.966661 42 H 1.0000 0 1.008 -8.242342 -3.341841 0.747438 43 H 1.0000 0 1.008 -9.941475 -1.007796 2.430294 44 H 1.0000 0 1.008 -7.464857 -2.677391 3.960970 45 H 1.0000 0 1.008 -2.979871 -0.755318 3.506766 46 H 1.0000 0 1.008 -3.024436 -4.714654 1.995945 47 H 1.0000 0 1.008 -4.702585 -3.945416 -0.745547 48 H 1.0000 0 1.008 -0.116883 -5.825733 -1.124634 49 H 1.0000 0 1.008 -1.036646 -3.430320 -3.216943 50 H 1.0000 0 1.008 1.839402 -2.560471 1.714776 51 H 1.0000 0 1.008 4.419522 -4.799994 -1.402487 52 H 1.0000 0 1.008 3.653630 -2.607012 -3.777908 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331211825068 0.00000000 0.00000000 C 2 1 0 1.522729938518 124.87685733 0.00000000 C 3 2 1 1.537701146833 108.80046649 292.08714076 C 3 2 1 1.540939801952 109.83584470 53.63527754 C 5 3 2 1.528935200597 113.65358718 172.46780947 C 6 5 3 1.543336569928 112.17674187 303.84242967 C 7 6 5 1.575178966334 109.52420845 290.12783846 C 7 6 5 1.481848494857 114.58496321 179.66681230 C 9 7 6 1.473928256065 119.12006802 32.46638624 C 10 9 7 1.531358018647 119.58509419 185.77805882 C 11 10 9 1.541105645265 116.59032446 337.41846822 C 12 11 10 1.536332535410 116.29558799 356.68853360 C 13 12 11 1.532910270984 111.13650870 280.54441556 C 13 12 11 1.533921142601 107.25739192 160.67736978 C 9 7 6 1.463050887976 122.25552406 211.67805406 C 16 9 7 1.543450203880 119.00559928 354.70398922 C 17 16 9 1.528078709209 116.00647504 0.13607721 C 18 17 16 1.521272158243 112.03062726 32.64012725 C 19 18 17 1.529037646428 111.75050808 174.10250546 H 1 2 3 1.094303154866 122.07752563 359.63483416 H 1 2 3 1.090790905144 121.18804120 179.20874474 H 2 1 3 1.096095104653 118.76937592 181.03182178 H 4 3 2 1.099371367976 110.24737719 302.21882839 H 4 3 2 1.100460506275 112.89851834 181.55869215 H 4 3 2 1.098917370241 110.22546260 60.80453095 H 5 3 2 1.099921660751 109.82510142 294.24788551 H 5 3 2 1.102291637971 108.84278783 49.88750598 H 6 5 3 1.102914430490 109.88534210 64.73070999 H 6 5 3 1.099539735999 108.57370884 181.57637384 H 8 7 6 1.097543361879 107.68341045 78.67101802 H 8 7 6 1.098347842657 113.87685573 197.80719729 H 8 7 6 1.097736962726 110.06703240 320.26206266 H 10 9 7 1.102323132445 107.50351309 312.81231324 H 10 9 7 1.110001601449 103.15703967 60.44922943 H 11 10 9 1.098355974135 107.33672368 99.67459246 H 11 10 9 1.097140919102 107.56114270 212.33863851 H 12 11 10 1.099291927295 110.10409465 233.94705007 H 12 11 10 1.099937292454 108.69372411 118.50993514 H 14 13 12 1.101348154177 111.55177267 174.39410611 H 14 13 12 1.099078369732 109.83988055 293.25957163 H 14 13 12 1.101854202765 112.24047441 52.53128181 H 15 13 12 1.097073131387 112.91694993 168.36646295 H 15 13 12 1.099547578425 108.78143999 49.46098328 H 15 13 12 1.100265043071 111.41298787 290.91513212 H 16 9 7 1.128009116147 93.88343238 107.80624037 H 17 16 9 1.098952148016 107.26947849 122.81538749 H 17 16 9 1.096354701641 108.78117657 236.62770377 H 18 17 16 1.098728831353 109.25116804 154.57621899 H 18 17 16 1.101055431009 110.71868949 270.44831462 H 19 18 17 1.105250162609 108.28736250 55.41733936 H 20 19 18 1.102055476272 108.15680937 300.95788452 H 20 19 18 1.103815987809 109.47995163 55.66450161 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515625775615 0.00000000 0.00000000 C 2 1 0 2.877542559721 124.87685733 0.00000000 C 3 2 1 2.905834043331 108.80046649 292.08714076 C 3 2 1 2.911954214548 109.83584470 53.63527754 C 5 3 2 2.889268805640 113.65358718 172.46780947 C 6 5 3 2.916483449629 112.17674187 303.84242967 C 7 6 5 2.976656858285 109.52420845 290.12783846 C 7 6 5 2.800287827244 114.58496321 179.66681230 C 9 7 6 2.785320745011 119.12006802 32.46638624 C 10 9 7 2.893847268228 119.58509419 185.77805882 C 11 10 9 2.912267612991 116.59032446 337.41846822 C 12 11 10 2.903247742557 116.29558799 356.68853360 C 13 12 11 2.896780600035 111.13650870 280.54441556 C 13 12 11 2.898690870548 107.25739192 160.67736978 C 9 7 6 2.764765498265 122.25552406 211.67805406 C 16 9 7 2.916698186678 119.00559928 354.70398922 C 17 16 9 2.887650271481 116.00647504 0.13607721 C 18 17 16 2.874787754239 112.03062726 32.64012725 C 19 18 17 2.889462400204 111.75050808 174.10250546 H 1 2 3 2.067933270183 122.07752563 359.63483416 H 1 2 3 2.061296080094 121.18804120 179.20874474 H 2 1 3 2.071319564525 118.76937592 181.03182178 H 4 3 2 2.077510804950 110.24737719 302.21882839 H 4 3 2 2.079568978057 112.89851834 181.55869215 H 4 3 2 2.076652873564 110.22546260 60.80453095 H 5 3 2 2.078550707588 109.82510142 294.24788551 H 5 3 2 2.083029315477 108.84278783 49.88750598 H 6 5 3 2.084206222775 109.88534210 64.73070999 H 6 5 3 2.077828974402 108.57370884 181.57637384 H 8 7 6 2.074056374055 107.68341045 78.67101802 H 8 7 6 2.075576622405 113.87685573 197.80719729 H 8 7 6 2.074422226635 110.06703240 320.26206266 H 10 9 7 2.083088831407 107.50351309 312.81231324 H 10 9 7 2.097599034953 103.15703967 60.44922943 H 11 10 9 2.075591988672 107.33672368 99.67459246 H 11 10 9 2.073295867422 107.56114270 212.33863851 H 12 11 10 2.077360683818 110.10409465 233.94705007 H 12 11 10 2.078580247225 108.69372411 118.50993514 H 14 13 12 2.081246389495 111.55177267 174.39410611 H 14 13 12 2.076957118510 109.83988055 293.25957163 H 14 13 12 2.082202682736 112.24047441 52.53128181 H 15 13 12 2.073167767205 112.91694993 168.36646295 H 15 13 12 2.077843794439 108.78143999 49.46098328 H 15 13 12 2.079199606131 111.41298787 290.91513212 H 16 9 7 2.131628306084 93.88343238 107.80624037 H 17 16 9 2.076718594035 107.26947849 122.81538749 H 17 16 9 2.071810131739 108.78117657 236.62770377 H 18 17 16 2.076296586701 109.25116804 154.57621899 H 18 17 16 2.080693222874 110.71868949 270.44831462 H 19 18 17 2.088620116802 108.28736250 55.41733936 H 20 19 18 2.082583034543 108.15680937 300.95788452 H 20 19 18 2.085909919202 109.47995163 55.66450161 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19224 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43727 la=0 lb=0: 6665 shell pairs la=1 lb=0: 7355 shell pairs la=1 lb=1: 2053 shell pairs la=2 lb=0: 1954 shell pairs la=2 lb=1: 1053 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1739.661527628021 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.210e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554424 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10461 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57748 Total number of batches ... 478 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124959 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243047 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7619981498080506 0.00e+00 1.21e-04 4.32e-03 1.74e-02 0.700 5.3 2 -780.7633898131678052 -1.39e-03 1.07e-04 4.22e-03 1.45e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7645471276375702 -1.16e-03 9.48e-05 4.12e-03 1.17e-02 0.700 2.2 4 -780.7654544093832101 -9.07e-04 2.50e-04 1.13e-02 8.87e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7680025733209277 -2.55e-03 2.63e-05 1.02e-03 1.23e-03 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7680203884026469 -1.78e-05 1.70e-05 5.96e-04 3.19e-04 5.2 7 -780.7680256166970594 -5.23e-06 9.11e-06 3.14e-04 1.04e-04 3.2 8 -780.7680263503914375 -7.34e-07 2.84e-06 1.65e-04 2.35e-05 3.0 9 -780.7680263697523060 -1.94e-08 1.36e-06 7.29e-05 2.49e-05 2.6 10 -780.7680263928675686 -2.31e-08 3.43e-07 1.67e-05 5.11e-06 2.4 11 -780.7680263981967528 -5.33e-09 1.57e-07 6.46e-06 5.43e-06 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.060 sec) Old exchange energy : -62.120243294 Eh New exchange energy : -62.120178473 Eh Exchange energy change after final integration : 0.000064821 Eh Total energy after final integration : -780.767961577 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76796157709225 Eh -21245.77635 eV Components: Nuclear Repulsion : 1739.66152762802062 Eh 47338.59681 eV Electronic Energy : -2520.42955402621737 Eh -68584.37493 eV One Electron Energy: -4488.48612574204071 Eh -122137.91685 eV Two Electron Energy: 1968.05657171582334 Eh 53553.54193 eV Virial components: Potential Energy : -1551.94517041552717 Eh -42230.57505 eV Kinetic Energy : 771.17720883843504 Eh 20984.79870 eV Virial Ratio : 2.01243650957100 DFT components: N(Alpha) : 75.999966033478 electrons N(Beta) : 75.999966033478 electrons N(Total) : 151.999932066956 electrons E(XC) : -58.010301317286 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3292e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.4641e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5745e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2255e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4324e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.5737e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1731, -0.0246, 0.0001) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.767961577092 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.8 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000211896 -0.000263927 0.000134039 2 C : -0.000084582 0.000033999 -0.000208592 3 C : 0.000176421 -0.000222711 0.000110165 4 C : 0.000067824 0.000144952 -0.000012623 5 C : -0.000036057 -0.000088810 -0.000136690 6 C : -0.000001840 -0.000030437 -0.000078921 7 C : -0.000322615 0.000080461 -0.000541113 8 C : -0.000019990 0.000080681 0.000091822 9 C : 0.000009714 -0.000145932 0.000211534 10 C : -0.000090261 0.000056486 -0.000083072 11 C : -0.000100500 -0.000235447 -0.000353254 12 C : -0.000032768 -0.000034758 0.000076173 13 C : 0.000122537 0.000189481 -0.000345992 14 C : -0.000135372 -0.000126609 0.000042899 15 C : 0.000117274 -0.000090285 0.000094757 16 C : 0.000262301 0.000113268 -0.000038838 17 C : -0.000280516 -0.000375191 0.000482554 18 C : -0.000178214 0.000463073 -0.000075621 19 C : 0.000017982 0.000017076 0.000000424 20 C : 0.000116832 -0.000064461 0.000096390 21 H : 0.000002372 0.000050839 0.000186813 22 H : -0.000148701 0.000031448 0.000089505 23 H : -0.000195175 0.000205854 -0.000292514 24 H : -0.000020470 0.000010108 -0.000061723 25 H : -0.000029245 -0.000013643 -0.000010146 26 H : 0.000003489 -0.000060042 -0.000066385 27 H : 0.000029909 -0.000024598 0.000110301 28 H : -0.000032032 0.000034139 -0.000051857 29 H : 0.000043859 -0.000117327 0.000142290 30 H : -0.000006720 0.000029712 -0.000043188 31 H : 0.000035360 0.000094179 -0.000010190 32 H : 0.000107913 -0.000016615 -0.000040506 33 H : 0.000036998 -0.000033899 0.000027428 34 H : -0.000149329 -0.000210787 0.000475702 35 H : 0.000268503 0.000204268 0.000074005 36 H : 0.000041954 0.000100246 0.000020277 37 H : 0.000011026 0.000052351 -0.000006295 38 H : 0.000050159 0.000148100 -0.000342371 39 H : -0.000134137 0.000051020 -0.000002728 40 H : 0.000093120 -0.000058265 0.000012702 41 H : 0.000015723 -0.000169062 -0.000031661 42 H : 0.000167366 0.000009855 0.000003060 43 H : -0.000042246 0.000030998 0.000016513 44 H : -0.000014883 0.000041830 0.000076496 45 H : 0.000043276 0.000035028 0.000066022 46 H : -0.000401047 0.000024433 0.000077476 47 H : 0.000760893 0.000214765 0.000311504 48 H : 0.000130625 -0.000332813 0.000151990 49 H : -0.000200018 -0.000059764 -0.000331398 50 H : -0.000204872 0.000157087 -0.000055999 51 H : 0.000014564 0.000026481 0.000084497 52 H : -0.000068272 -0.000020156 -0.000002798 53 H : -0.000030027 0.000063322 -0.000042863 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0005286658 0.0008384015 -0.0005844801 Norm of the Cartesian gradient ... 0.0020943926 RMS gradient ... 0.0001660961 MAX gradient ... 0.0007608927 ------- TIMINGS ------- Total SCF gradient time .... 21.028 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.144 sec ( 0.7%) RI-J Coulomb gradient .... 0.641 sec ( 3.0%) COSX gradient .... 14.837 sec ( 70.6%) XC gradient .... 5.403 sec ( 25.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.767961577 Eh Current gradient norm .... 0.002094393 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002451099 -0.001782244 -0.000393618 0.001193270 0.003557373 Hessian has 3 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00245110 and components: 1. -0.00014219 2. -0.00017384 3. -0.00006995 4. -0.00046820 5. -0.00048231 6. -0.00143941 7. 0.00127396 8. 0.00008626 9. -0.00057814 10. 0.00997156 11. -0.00150023 12. -0.00697679 13. -0.00046344 14. 0.00010596 15. -0.00154511 16. -0.01331706 17. 0.00036073 18. 0.00031274 19. 0.00031510 20. -0.00027752 21. 0.00029798 22. -0.00083191 23. -0.00011837 24. -0.00001916 25. 0.00003297 26. -0.00003949 27. 0.00001011 28. 0.00003362 29. -0.00009052 30. 0.00026363 31. 0.00012021 32. -0.00004857 33. 0.00021300 34. 0.00186014 35. -0.00017991 36. 0.00273271 37. -0.00278148 38. -0.00241294 39. 0.00021901 40. -0.00053199 41. 0.00155868 42. -0.00050312 43. -0.00014158 44. 0.00106211 45. 0.00002386 46. -0.00026119 47. 0.00008152 48. 0.00288443 49. -0.00041957 50. 0.00057453 51. -0.00013469 52. -0.00045578 53. 0.00016297 54. 0.00000318 55. 0.00015768 56. 0.00041331 57. -0.00022328 58. -0.00019398 59. 0.00094702 60. -0.00050904 61. -0.00047219 62. 0.00098807 63. 0.00053375 64. 0.00038869 65. -0.00130091 66. -0.00040280 67. -0.00022595 68. -0.00036720 69. 0.00037185 70. -0.00022151 71. 0.00011503 72. -0.00000268 73. 0.00008573 74. -0.00018987 75. 0.00082136 76. 0.00030078 77. 0.00071872 78. -0.00124107 79. -0.00025856 80. -0.00045115 81. 0.00077150 82. 0.00043516 83. -0.00097788 84. 0.00094246 85. -0.00080158 86. 0.00272201 87. -0.00150517 88. 0.00177034 89. -0.00978657 90. 0.00158083 91. 0.00424072 92. 0.00042490 93. 0.00029280 94. -0.00090526 95. 0.00014045 96. 0.00130362 97. -0.00123079 98. -0.00728455 99. -0.00734502 100. 0.01467954 101. 0.02440907 102. -0.00888755 103. -0.01082872 104. -0.00353617 105. 0.00976183 106. -0.01742796 107. 0.00094069 108. 0.00444387 109. -0.00379652 110. 0.00088469 111. -0.00794432 112. 0.00623791 113. -0.00023396 114. 0.00611995 115. -0.00604834 116. 0.01621703 117. -0.00143858 118. -0.01386421 119. -0.00081185 120. -0.00113710 121. -0.00301925 122. 0.00369115 123. -0.00537175 124. 0.00656769 125. -0.00295376 126. 0.00157208 127. -0.00236394 128. 0.00004501 129. 0.00128760 130. 0.00244345 131. -0.00065729 132. -0.00145543 133. -0.00097294 134. 0.00076972 135. 0.00397566 136. -0.00154497 137. -0.00220353 138. 0.00426600 139. -0.00774982 140. 0.00738899 141. -0.01583255 142. 0.00995539 143. 0.00255649 144. 0.00039180 145. 0.00032319 146. -0.00367541 147. 0.00255759 148. -0.00235967 149. 0.00322123 150. -0.00247081 151. -0.00144230 152. 0.00005987 153. 0.00155871 154. -0.00114567 155. -0.00011937 156. 0.00152706 157. 0.00284520 158. 0.00118318 159. -0.00504564 160. 0.00014296 161. -0.00018080 162. -0.00131550 163. -0.00119384 164. -0.00034664 165. 0.00075304 166. 0.00212677 167. 0.00035556 168. -0.00057195 169. 0.00001785 170. 0.00094537 171. -0.00306526 172. -0.00446292 173. -0.00396850 174. -0.00536615 175. -0.00456614 176. 0.00319643 177. 0.00359735 178. 0.00246467 179. 0.00282091 180. 0.00322183 181. 0.00208915 182. 0.00323767 183. 0.00298763 184. 0.00229347 185. 0.00293050 186. 0.00223634 187. 0.00318054 188. -0.00453365 189. -0.00349445 190. -0.00318880 191. -0.00372208 192. -0.00268289 193. -0.00237724 194. -0.00246880 195. 0.00431687 196. -0.00420770 197. -0.00359211 198. 0.00605578 199. 0.00493246 200. 0.02520190 201. 0.02666879 202. 0.02272588 203. 0.02535773 204. 0.02257004 205. 0.02682463 206. 0.00025378 207. 0.00008182 208. -0.00205169 209. -0.00794789 210. -0.00811985 211. -0.08358733 212. -0.07182013 213. -0.06405583 214. -0.08844351 215. -0.08067921 216. 0.24171625 217. 0.24668492 218. 0.25912251 219. 0.25152932 220. 0.25427811 221. 0.24656065 222. -0.26106932 223. -0.26236441 224. -0.25979021 225. -0.27476633 226. -0.27606141 227. -0.27348721 228. 0.14900293 229. 0.12916709 230. 0.12576857 231. 0.12232458 232. 0.14216041 233. 0.13261109 234. 0.01336789 235. 0.01087717 236. 0.00840641 237. 0.01093576 238. 0.00844504 239. 0.00597429 240. 0.00390747 241. 0.01065015 242. 0.01255469 243. 0.00658095 244. 0.01332362 245. 0.01522817 246. 0.00677537 247. -0.00170189 248. 0.00068794 249. 0.02366548 250. 0.01518822 251. 0.01757805 252. -0.05299815 253. -0.02704575 254. -0.03515059 255. -0.04202277 256. -0.05012761 257. 0.07593248 258. 0.07320162 259. 0.05317643 260. 0.07267608 261. 0.06994522 262. 0.04992003 263. -0.03694118 264. -0.03489149 265. -0.03418162 266. -0.04018043 267. -0.03813074 268. -0.03742087 269. 0.01335492 270. 0.01060107 271. 0.01473956 272. 0.00965669 273. 0.00690283 274. 0.01104132 275. 0.00089485 276. 0.01209919 277. 0.00655142 278. 0.00750738 279. 0.01871172 280. 0.01316395 281. -0.00475032 282. -0.00625694 283. -0.00230393 284. -0.00690210 285. -0.00840873 286. -0.00445571 287. -0.00249735 288. -0.00187295 289. -0.00216726 290. -0.00090935 291. -0.00028495 292. -0.00057926 Lambda that maximizes along the TS mode: 0.00004176 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00025502 step = -0.05152723 In cycle 2: lambdaN = -0.00011387 step = -0.00014114 In cycle 3: lambdaN = 0.00016859 step = -0.00028247 In cycle 4: lambdaN = 0.00068923 step = -0.00052064 In cycle 5: lambdaN = 0.00137713 step = -0.00068790 In cycle 6: lambdaN = 0.00175901 step = -0.00038188 In cycle 7: lambdaN = 0.00182570 step = -0.00006669 In cycle 8: lambdaN = 0.00182667 step = -0.00000097 In cycle 9: lambdaN = 0.00182667 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0516 fct2 99990.0518 fct3 0.0000 lambda1 -0.0518 lambda2 -99990.0518 Using lambda anyway Hessian diagonal increased by 0.0020 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00046886 and components: 1. -0.00014219 2. -0.00017384 3. -0.00006995 4. -0.00046820 5. -0.00048231 6. -0.00143941 7. 0.00127396 8. 0.00008626 9. -0.00057814 10. 0.00997156 11. -0.00150023 12. -0.00697679 13. -0.00046344 14. 0.00010596 15. -0.00154511 16. -0.01331706 17. 0.00036073 18. 0.00031274 19. 0.00031510 20. -0.00027752 21. 0.00029798 22. -0.00083191 23. -0.00011837 24. -0.00001916 25. 0.00003297 26. -0.00003949 27. 0.00001011 28. 0.00003362 29. -0.00009052 30. 0.00026363 31. 0.00012021 32. -0.00004857 33. 0.00021300 34. 0.00186014 35. -0.00017991 36. 0.00273271 37. -0.00278148 38. -0.00241294 39. 0.00021901 40. -0.00053199 41. 0.00155868 42. -0.00050312 43. -0.00014158 44. 0.00106211 45. 0.00002386 46. -0.00026119 47. 0.00008152 48. 0.00288443 49. -0.00041957 50. 0.00057453 51. -0.00013469 52. -0.00045578 53. 0.00016297 54. 0.00000318 55. 0.00015768 56. 0.00041331 57. -0.00022328 58. -0.00019398 59. 0.00094702 60. -0.00050904 61. -0.00047219 62. 0.00098807 63. 0.00053375 64. 0.00038869 65. -0.00130091 66. -0.00040280 67. -0.00022595 68. -0.00036720 69. 0.00037185 70. -0.00022151 71. 0.00011503 72. -0.00000268 73. 0.00008573 74. -0.00018987 75. 0.00082136 76. 0.00030078 77. 0.00071872 78. -0.00124107 79. -0.00025856 80. -0.00045115 81. 0.00077150 82. 0.00043516 83. -0.00097788 84. 0.00094246 85. -0.00080158 86. 0.00272201 87. -0.00150517 88. 0.00177034 89. -0.00978657 90. 0.00158083 91. 0.00424072 92. 0.00042490 93. 0.00029280 94. -0.00090526 95. 0.00014045 96. 0.00130362 97. -0.00123079 98. -0.00728455 99. -0.00734502 100. 0.01467954 101. 0.02440907 102. -0.00888755 103. -0.01082872 104. -0.00353617 105. 0.00976183 106. -0.01742796 107. 0.00094069 108. 0.00444387 109. -0.00379652 110. 0.00088469 111. -0.00794432 112. 0.00623791 113. -0.00023396 114. 0.00611995 115. -0.00604834 116. 0.01621703 117. -0.00143858 118. -0.01386421 119. -0.00081185 120. -0.00113710 121. -0.00301925 122. 0.00369115 123. -0.00537175 124. 0.00656769 125. -0.00295376 126. 0.00157208 127. -0.00236394 128. 0.00004501 129. 0.00128760 130. 0.00244345 131. -0.00065729 132. -0.00145543 133. -0.00097294 134. 0.00076972 135. 0.00397566 136. -0.00154497 137. -0.00220353 138. 0.00426600 139. -0.00774982 140. 0.00738899 141. -0.01583255 142. 0.00995539 143. 0.00255649 144. 0.00039180 145. 0.00032319 146. -0.00367541 147. 0.00255759 148. -0.00235967 149. 0.00322123 150. -0.00247081 151. -0.00144230 152. 0.00005987 153. 0.00155871 154. -0.00114567 155. -0.00011937 156. 0.00152706 157. 0.00284520 158. 0.00118318 159. -0.00504564 160. 0.00014296 161. -0.00018080 162. -0.00131550 163. -0.00119384 164. -0.00034664 165. 0.00075304 166. 0.00212677 167. 0.00035556 168. -0.00057195 169. 0.00001785 170. 0.00094537 171. -0.00306526 172. -0.00446292 173. -0.00396850 174. -0.00536615 175. -0.00456614 176. 0.00319643 177. 0.00359735 178. 0.00246467 179. 0.00282091 180. 0.00322183 181. 0.00208915 182. 0.00323767 183. 0.00298763 184. 0.00229347 185. 0.00293050 186. 0.00223634 187. 0.00318054 188. -0.00453365 189. -0.00349445 190. -0.00318880 191. -0.00372208 192. -0.00268289 193. -0.00237724 194. -0.00246880 195. 0.00431687 196. -0.00420770 197. -0.00359211 198. 0.00605578 199. 0.00493246 200. 0.02520190 201. 0.02666879 202. 0.02272588 203. 0.02535773 204. 0.02257004 205. 0.02682463 206. 0.00025378 207. 0.00008182 208. -0.00205169 209. -0.00794789 210. -0.00811985 211. -0.08358733 212. -0.07182013 213. -0.06405583 214. -0.08844351 215. -0.08067921 216. 0.24171625 217. 0.24668492 218. 0.25912251 219. 0.25152932 220. 0.25427811 221. 0.24656065 222. -0.26106932 223. -0.26236441 224. -0.25979021 225. -0.27476633 226. -0.27606141 227. -0.27348721 228. 0.14900293 229. 0.12916709 230. 0.12576857 231. 0.12232458 232. 0.14216041 233. 0.13261109 234. 0.01336789 235. 0.01087717 236. 0.00840641 237. 0.01093576 238. 0.00844504 239. 0.00597429 240. 0.00390747 241. 0.01065015 242. 0.01255469 243. 0.00658095 244. 0.01332362 245. 0.01522817 246. 0.00677537 247. -0.00170189 248. 0.00068794 249. 0.02366548 250. 0.01518822 251. 0.01757805 252. -0.05299815 253. -0.02704575 254. -0.03515059 255. -0.04202277 256. -0.05012761 257. 0.07593248 258. 0.07320162 259. 0.05317643 260. 0.07267608 261. 0.06994522 262. 0.04992003 263. -0.03694118 264. -0.03489149 265. -0.03418162 266. -0.04018043 267. -0.03813074 268. -0.03742087 269. 0.01335492 270. 0.01060107 271. 0.01473956 272. 0.00965669 273. 0.00690283 274. 0.01104132 275. 0.00089485 276. 0.01209919 277. 0.00655142 278. 0.00750738 279. 0.01871172 280. 0.01316395 281. -0.00475032 282. -0.00625694 283. -0.00230393 284. -0.00690210 285. -0.00840873 286. -0.00445571 287. -0.00249735 288. -0.00187295 289. -0.00216726 290. -0.00090935 291. -0.00028495 292. -0.00057926 Lambda that maximizes along the TS mode: 0.00016441 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00027912 step = 0.00027912 In cycle 2: lambdaN = -0.00090574 step = 0.00062662 In cycle 3: lambdaN = -0.00158801 step = 0.00068227 In cycle 4: lambdaN = -0.00176212 step = 0.00017411 In cycle 5: lambdaN = -0.00176718 step = 0.00000506 In cycle 6: lambdaN = -0.00176719 step = 0.00000000 Lambda that minimizes along all other modes: -0.00176719 Calculated stepsize too large ( 0.9267 > 0.4500). Scaled with 0.4856. The final length of the internal step .... 0.4500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0263342581 Transforming coordinates: Iter 0: RMS(Cart)= 0.0666291985 RMS(Int)= 0.3679998638 Iter 5: RMS(Cart)= 0.0000003573 RMS(Int)= 0.0000002015 done Storing new coordinates .... done The predicted energy change is .... -0.000909833 Previously predicted energy change .... -0.000707910 Actually observed energy change .... -0.000704232 Ratio of predicted to observed change .... 0.994804462 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007042325 0.0000050000 NO RMS gradient 0.0001829396 0.0001000000 NO MAX gradient 0.0006542964 0.0003000000 NO RMS step 0.0263342581 0.0020000000 NO MAX step 0.1102125041 0.0040000000 NO ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.99 Max(Dihed) 6.31 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000042 0.0000 1.3312 2. B(C 2,C 1) 1.5227 -0.000127 -0.0004 1.5224 3. B(C 3,C 2) 1.5377 -0.000145 0.0005 1.5382 4. B(C 4,C 2) 1.5409 -0.000049 -0.0008 1.5401 5. B(C 5,C 4) 1.5289 0.000040 -0.0003 1.5286 6. B(C 6,C 5) 1.5433 0.000053 -0.0005 1.5429 7. B(C 7,C 6) 1.5752 -0.000084 -0.0002 1.5749 8. B(C 8,C 6) 1.4818 0.000046 -0.0008 1.4811 9. B(C 9,C 8) 1.4739 0.000053 0.0003 1.4742 10. B(C 10,C 9) 1.5314 -0.000168 -0.0011 1.5303 11. B(C 11,C 10) 1.5411 -0.000047 0.0001 1.5412 12. B(C 12,C 11) 1.5363 -0.000077 0.0010 1.5374 13. B(C 13,C 12) 1.5329 -0.000142 0.0006 1.5335 14. B(C 14,C 12) 1.5339 -0.000001 -0.0000 1.5339 15. B(C 15,C 8) 1.4631 -0.000088 -0.0008 1.4623 16. B(C 15,C 12) 1.5713 -0.000227 -0.0011 1.5701 17. B(C 16,C 15) 1.5435 -0.000053 -0.0005 1.5430 18. B(C 17,C 16) 1.5281 -0.000209 0.0014 1.5295 19. B(C 18,C 17) 1.5213 -0.000103 0.0001 1.5214 20. B(C 18,C 6) 1.5515 -0.000032 0.0008 1.5523 21. B(C 19,C 18) 1.5290 0.000028 0.0001 1.5291 22. B(C 19,C 2) 1.5378 -0.000247 0.0000 1.5378 23. B(H 20,C 0) 1.0943 0.000157 -0.0003 1.0940 24. B(H 21,C 0) 1.0908 -0.000176 0.0001 1.0909 25. B(H 22,C 1) 1.0961 0.000039 0.0000 1.0961 26. B(H 23,C 3) 1.0994 -0.000020 0.0001 1.0995 27. B(H 24,C 3) 1.1005 0.000014 0.0001 1.1006 28. B(H 25,C 3) 1.0989 -0.000048 0.0001 1.0990 29. B(H 26,C 4) 1.0999 0.000045 -0.0002 1.0998 30. B(H 27,C 4) 1.1023 0.000058 -0.0001 1.1022 31. B(H 28,C 5) 1.1029 0.000162 -0.0002 1.1028 32. B(H 29,C 5) 1.0995 0.000037 -0.0000 1.0995 33. B(H 30,C 7) 1.0975 -0.000013 0.0002 1.0977 34. B(H 31,C 7) 1.0983 -0.000087 0.0003 1.0987 35. B(H 32,C 7) 1.0977 -0.000033 0.0001 1.0978 36. B(H 33,C 9) 1.1023 0.000007 -0.0017 1.1006 37. B(H 34,C 9) 1.1100 0.000031 0.0014 1.1114 38. B(H 35,C 10) 1.0984 0.000041 0.0004 1.0987 39. B(H 36,C 10) 1.0971 0.000044 -0.0001 1.0971 40. B(H 37,C 11) 1.0993 0.000104 -0.0000 1.0993 41. B(H 38,C 11) 1.0999 -0.000004 -0.0001 1.0998 42. B(H 39,C 13) 1.1013 0.000055 -0.0002 1.1012 43. B(H 40,C 13) 1.0991 -0.000049 0.0001 1.0991 44. B(H 41,C 13) 1.1019 0.000093 -0.0005 1.1014 45. B(H 42,C 14) 1.0971 -0.000025 0.0001 1.0971 46. B(H 43,C 14) 1.0995 0.000039 -0.0000 1.0995 47. B(H 44,C 14) 1.1003 0.000052 -0.0000 1.1002 48. B(H 45,C 15) 1.1280 -0.000012 0.0013 1.1293 49. B(H 46,C 16) 1.0990 0.000113 -0.0002 1.0987 50. B(H 47,C 16) 1.0964 -0.000100 0.0004 1.0968 51. B(H 48,C 17) 1.0987 -0.000009 -0.0000 1.0987 52. B(H 49,C 17) 1.1011 0.000123 -0.0004 1.1007 53. B(H 50,C 18) 1.1053 0.000079 -0.0001 1.1052 54. B(H 51,C 19) 1.1021 0.000003 0.0000 1.1021 55. B(H 52,C 19) 1.1038 0.000053 0.0001 1.1039 56. A(C 1,C 0,H 20) 122.08 -0.000083 0.07 122.15 57. A(H 20,C 0,H 21) 116.73 0.000066 -0.02 116.71 58. A(C 1,C 0,H 21) 121.19 0.000017 -0.05 121.14 59. A(C 0,C 1,C 2) 124.88 -0.000359 0.19 125.07 60. A(C 2,C 1,H 22) 116.35 0.000151 -0.17 116.18 61. A(C 0,C 1,H 22) 118.77 0.000209 -0.04 118.73 62. A(C 3,C 2,C 4) 110.89 0.000185 0.00 110.89 63. A(C 1,C 2,C 4) 109.84 -0.000135 0.42 110.25 64. A(C 3,C 2,C 19) 110.62 -0.000249 0.11 110.74 65. A(C 4,C 2,C 19) 108.12 0.000038 -0.10 108.02 66. A(C 1,C 2,C 19) 108.54 0.000171 -0.15 108.39 67. A(C 1,C 2,C 3) 108.80 -0.000011 -0.28 108.52 68. A(H 23,C 3,H 24) 107.82 0.000037 -0.05 107.77 69. A(C 2,C 3,H 24) 112.90 0.000040 0.01 112.91 70. A(C 2,C 3,H 23) 110.25 -0.000130 0.06 110.31 71. A(C 2,C 3,H 25) 110.23 -0.000020 -0.12 110.10 72. A(H 23,C 3,H 25) 107.55 -0.000044 0.00 107.56 73. A(H 24,C 3,H 25) 107.91 0.000119 0.10 108.01 74. A(C 5,C 4,H 27) 109.71 -0.000079 0.07 109.78 75. A(H 26,C 4,H 27) 106.00 0.000045 0.06 106.06 76. A(C 5,C 4,H 26) 108.53 -0.000008 -0.17 108.36 77. A(C 2,C 4,H 26) 109.83 0.000002 0.20 110.03 78. A(C 2,C 4,C 5) 113.65 0.000095 -0.12 113.53 79. A(C 2,C 4,H 27) 108.84 -0.000058 -0.02 108.82 80. A(C 4,C 5,H 28) 109.89 0.000083 -0.04 109.85 81. A(C 4,C 5,C 6) 112.18 -0.000038 0.09 112.27 82. A(C 4,C 5,H 29) 108.57 -0.000046 -0.02 108.56 83. A(H 28,C 5,H 29) 107.11 0.000108 -0.03 107.08 84. A(C 6,C 5,H 29) 110.39 0.000000 -0.09 110.30 85. A(C 6,C 5,H 28) 108.58 -0.000099 0.07 108.65 86. A(C 8,C 6,C 18) 111.51 0.000004 -0.19 111.31 87. A(C 7,C 6,C 18) 111.18 -0.000001 0.01 111.19 88. A(C 5,C 6,C 18) 110.34 -0.000054 0.13 110.47 89. A(C 7,C 6,C 8) 99.24 -0.000178 -0.03 99.20 90. A(C 5,C 6,C 8) 114.58 0.000214 0.00 114.59 91. A(C 5,C 6,C 7) 109.52 0.000005 0.06 109.59 92. A(H 30,C 7,H 32) 108.76 -0.000040 0.05 108.80 93. A(C 6,C 7,H 32) 110.07 -0.000077 -0.03 110.04 94. A(H 30,C 7,H 31) 107.53 -0.000027 0.07 107.60 95. A(C 6,C 7,H 31) 113.88 0.000090 -0.09 113.78 96. A(C 6,C 7,H 30) 107.68 0.000019 0.02 107.70 97. A(H 31,C 7,H 32) 108.79 0.000031 -0.00 108.78 98. A(C 6,C 8,C 9) 119.12 0.000170 0.36 119.48 99. A(C 6,C 8,C 15) 122.26 -0.000062 -0.20 122.05 100. A(C 9,C 8,C 15) 118.62 -0.000107 -0.16 118.46 101. A(C 8,C 9,C 10) 119.59 0.000139 -0.54 119.05 102. A(C 10,C 9,H 34) 112.17 -0.000124 -0.07 112.10 103. A(H 33,C 9,H 34) 102.29 -0.000002 0.43 102.72 104. A(C 8,C 9,H 34) 103.16 -0.000053 -0.58 102.58 105. A(C 10,C 9,H 33) 110.55 -0.000027 -0.07 110.48 106. A(C 8,C 9,H 33) 107.50 0.000049 0.99 108.49 107. A(C 9,C 10,C 11) 116.59 -0.000016 -0.08 116.51 108. A(H 35,C 10,H 36) 105.12 0.000096 -0.06 105.06 109. A(C 11,C 10,H 36) 110.79 0.000003 0.12 110.91 110. A(C 9,C 10,H 36) 107.56 -0.000152 0.02 107.58 111. A(C 11,C 10,H 35) 108.80 -0.000112 0.22 109.01 112. A(C 9,C 10,H 35) 107.34 0.000201 -0.23 107.11 113. A(C 10,C 11,C 12) 116.30 0.000072 -0.20 116.09 114. A(H 37,C 11,H 38) 105.78 -0.000028 -0.08 105.70 115. A(C 12,C 11,H 38) 107.81 0.000050 0.08 107.89 116. A(C 10,C 11,H 38) 108.69 -0.000077 -0.15 108.54 117. A(C 12,C 11,H 37) 107.64 0.000040 0.10 107.75 118. A(C 10,C 11,H 37) 110.10 -0.000064 0.25 110.36 119. A(C 11,C 12,C 14) 107.26 -0.000198 0.09 107.35 120. A(C 11,C 12,C 13) 111.14 0.000200 -0.03 111.10 121. A(C 14,C 12,C 15) 109.96 0.000275 -0.02 109.94 122. A(C 13,C 12,C 15) 108.79 -0.000563 0.08 108.88 123. A(C 11,C 12,C 15) 110.01 0.000177 0.00 110.01 124. A(C 13,C 12,C 14) 109.67 0.000125 -0.13 109.54 125. A(H 39,C 13,H 41) 108.39 -0.000068 -0.02 108.37 126. A(H 40,C 13,H 41) 107.29 0.000221 -0.11 107.18 127. A(C 12,C 13,H 41) 112.24 -0.000082 0.19 112.43 128. A(H 39,C 13,H 40) 107.32 0.000007 -0.03 107.29 129. A(C 12,C 13,H 40) 109.84 0.000118 -0.08 109.76 130. A(C 12,C 13,H 39) 111.55 -0.000179 0.03 111.59 131. A(H 43,C 14,H 44) 107.68 -0.000015 -0.01 107.66 132. A(H 42,C 14,H 44) 108.61 0.000055 -0.00 108.61 133. A(C 12,C 14,H 44) 111.41 -0.000088 -0.01 111.40 134. A(H 42,C 14,H 43) 107.23 0.000003 0.05 107.28 135. A(C 12,C 14,H 43) 108.78 -0.000029 0.01 108.79 136. A(C 12,C 14,H 42) 112.92 0.000073 -0.04 112.88 137. A(C 12,C 15,C 16) 114.99 -0.000323 -0.11 114.88 138. A(C 8,C 15,C 16) 119.01 0.000183 0.13 119.14 139. A(C 16,C 15,H 45) 108.03 0.000105 -0.11 107.92 140. A(C 12,C 15,H 45) 103.81 0.000181 0.17 103.98 141. A(C 8,C 15,H 45) 93.88 -0.000132 -0.42 93.47 142. A(C 8,C 15,C 12) 113.40 0.000056 0.24 113.65 143. A(C 15,C 16,C 17) 116.01 -0.000105 0.13 116.14 144. A(H 46,C 16,H 47) 105.63 -0.000037 -0.02 105.61 145. A(C 17,C 16,H 47) 109.18 -0.000081 -0.06 109.12 146. A(C 15,C 16,H 47) 108.78 0.000046 -0.11 108.67 147. A(C 17,C 16,H 46) 109.46 0.000122 0.19 109.66 148. A(C 15,C 16,H 46) 107.27 0.000063 -0.14 107.12 149. A(C 16,C 17,C 18) 112.03 -0.000055 0.38 112.41 150. A(C 18,C 17,H 49) 109.22 0.000091 -0.25 108.97 151. A(C 16,C 17,H 49) 110.72 -0.000081 -0.11 110.61 152. A(C 18,C 17,H 48) 109.83 -0.000076 -0.02 109.81 153. A(C 16,C 17,H 48) 109.25 0.000030 0.08 109.33 154. A(H 48,C 17,H 49) 105.59 0.000099 -0.10 105.48 155. A(C 6,C 18,C 17) 110.39 0.000209 -0.02 110.38 156. A(C 19,C 18,H 50) 107.88 0.000004 0.07 107.95 157. A(C 17,C 18,H 50) 108.29 -0.000094 0.20 108.49 158. A(C 6,C 18,H 50) 106.26 0.000060 0.02 106.28 159. A(C 17,C 18,C 19) 111.75 -0.000112 -0.26 111.49 160. A(C 6,C 18,C 19) 112.02 -0.000065 0.01 112.03 161. A(H 51,C 19,H 52) 105.69 0.000104 0.03 105.72 162. A(C 18,C 19,H 52) 109.48 -0.000045 -0.06 109.42 163. A(C 2,C 19,H 52) 109.02 -0.000026 -0.09 108.94 164. A(C 18,C 19,H 51) 108.16 0.000061 -0.04 108.12 165. A(C 2,C 19,H 51) 109.43 -0.000118 0.01 109.45 166. A(C 2,C 19,C 18) 114.67 0.000030 0.13 114.80 167. D(H 22,C 1,C 0,H 21) 0.24 -0.000029 0.08 0.32 168. D(C 2,C 1,C 0,H 21) 179.21 0.000053 -0.70 178.51 169. D(C 2,C 1,C 0,H 20) -0.37 0.000129 -0.71 -1.07 170. D(H 22,C 1,C 0,H 20) -179.33 0.000047 0.07 -179.26 171. D(C 4,C 2,C 1,C 0) 53.64 0.000372 -5.09 48.54 172. D(C 3,C 2,C 1,C 0) -67.91 0.000234 -5.18 -73.09 173. D(C 4,C 2,C 1,H 22) -127.37 0.000452 -5.86 -133.23 174. D(C 3,C 2,C 1,H 22) 111.08 0.000315 -5.94 105.14 175. D(C 19,C 2,C 1,C 0) 171.65 0.000441 -5.06 166.59 176. D(H 24,C 3,C 2,C 19) -59.30 0.000010 0.21 -59.09 177. D(H 24,C 3,C 2,C 1) -178.44 -0.000043 0.49 -177.95 178. D(H 24,C 3,C 2,C 4) 60.66 0.000016 0.16 60.81 179. D(H 23,C 3,C 2,C 19) 61.36 -0.000007 0.19 61.55 180. D(H 23,C 3,C 2,C 1) -57.78 -0.000061 0.48 -57.30 181. D(H 23,C 3,C 2,C 4) -178.68 -0.000002 0.14 -178.54 182. D(H 26,C 4,C 2,C 19) 175.98 -0.000131 0.18 176.16 183. D(H 26,C 4,C 2,C 3) 54.54 0.000038 0.10 54.64 184. D(H 26,C 4,C 2,C 1) -65.75 0.000021 0.18 -65.57 185. D(C 5,C 4,C 2,C 3) -67.24 -0.000020 0.26 -66.98 186. D(C 5,C 4,C 2,C 1) 172.47 -0.000036 0.33 172.80 187. D(C 5,C 4,C 2,C 19) 54.19 -0.000189 0.34 54.53 188. D(H 28,C 5,C 4,H 27) -173.17 0.000009 -0.12 -173.29 189. D(H 28,C 5,C 4,H 26) -57.77 0.000016 -0.11 -57.87 190. D(H 28,C 5,C 4,C 2) 64.73 0.000077 -0.05 64.68 191. D(C 6,C 5,C 4,H 27) 65.94 0.000103 -0.25 65.70 192. D(C 6,C 5,C 4,H 26) -178.66 0.000110 -0.23 -178.89 193. D(C 6,C 5,C 4,C 2) -56.16 0.000171 -0.18 -56.34 194. D(C 7,C 6,C 5,H 29) 51.36 -0.000017 -0.43 50.93 195. D(C 8,C 6,C 5,C 4) 179.67 0.000166 -0.41 179.25 196. D(C 7,C 6,C 5,C 4) -69.87 0.000067 -0.41 -70.28 197. D(C 7,C 6,C 5,H 28) 168.49 0.000056 -0.48 168.01 198. D(C 8,C 6,C 5,H 29) -59.10 0.000082 -0.43 -59.54 199. D(C 8,C 6,C 5,H 28) 58.03 0.000154 -0.48 57.55 200. D(H 31,C 7,C 6,C 8) -41.87 0.000053 -0.07 -41.93 201. D(H 31,C 7,C 6,C 5) -162.19 -0.000101 -0.08 -162.27 202. D(H 30,C 7,C 6,C 18) -43.53 -0.000070 -0.34 -43.87 203. D(H 30,C 7,C 6,C 8) -161.00 0.000019 -0.10 -161.11 204. D(H 31,C 7,C 6,C 18) 75.61 -0.000035 -0.30 75.31 205. D(H 30,C 7,C 6,C 5) 78.67 -0.000136 -0.12 78.55 206. D(C 15,C 8,C 6,C 7) 95.14 0.000338 -1.02 94.12 207. D(C 15,C 8,C 6,C 5) -148.32 0.000326 -0.96 -149.28 208. D(C 9,C 8,C 6,C 18) 158.71 0.000403 -0.62 158.09 209. D(C 9,C 8,C 6,C 7) -84.07 0.000309 -0.70 -84.77 210. D(C 9,C 8,C 6,C 5) 32.47 0.000297 -0.64 31.83 211. D(H 34,C 9,C 8,C 6) 60.45 -0.000458 4.76 65.21 212. D(H 33,C 9,C 8,C 15) 133.57 -0.000480 4.49 138.06 213. D(H 33,C 9,C 8,C 6) -47.19 -0.000452 4.18 -43.01 214. D(C 10,C 9,C 8,C 15) 6.54 -0.000602 4.09 10.63 215. D(C 10,C 9,C 8,C 6) -174.22 -0.000574 3.78 -170.45 216. D(H 35,C 10,C 9,H 33) -25.93 0.000096 -5.82 -31.75 217. D(H 35,C 10,C 9,C 8) 99.67 0.000261 -4.93 94.75 218. D(C 11,C 10,C 9,H 34) 98.34 0.000187 -6.31 92.03 0.26 219. D(C 11,C 10,C 9,C 8) -22.58 0.000261 -4.98 -27.56 0.25 220. D(H 35,C 10,C 9,H 34) -139.40 0.000188 -6.27 -145.66 0.25 221. D(C 11,C 10,C 9,H 33) -148.19 0.000096 -5.87 -154.06 222. D(H 37,C 11,C 10,H 36) -2.62 0.000071 3.35 0.73 0.26 223. D(H 37,C 11,C 10,H 35) 112.46 0.000123 3.47 115.93 0.26 224. D(H 37,C 11,C 10,C 9) -126.05 0.000289 3.28 -122.77 0.26 225. D(C 12,C 11,C 10,H 36) 120.12 0.000127 3.55 123.67 0.27 226. D(C 12,C 11,C 10,H 35) -124.80 0.000179 3.67 -121.13 0.28 227. D(C 12,C 11,C 10,C 9) -3.31 0.000345 3.48 0.17 0.27 228. D(C 13,C 12,C 11,C 10) -79.46 -0.000090 -1.36 -80.81 229. D(C 13,C 12,C 11,H 37) 44.56 -0.000090 -1.08 43.49 230. D(C 14,C 12,C 11,H 38) 38.39 -0.000223 -0.96 37.42 231. D(C 14,C 12,C 11,H 37) -75.30 -0.000235 -0.96 -76.27 232. D(C 14,C 12,C 11,C 10) 160.68 -0.000235 -1.24 159.44 233. D(C 13,C 12,C 11,H 38) 158.26 -0.000078 -1.08 157.18 234. D(H 40,C 13,C 12,C 15) 171.99 -0.000022 0.10 172.09 235. D(H 40,C 13,C 12,C 14) 51.68 -0.000088 0.15 51.83 236. D(H 40,C 13,C 12,C 11) -66.74 -0.000045 0.14 -66.60 237. D(H 39,C 13,C 12,C 15) 53.12 0.000006 0.17 53.29 238. D(H 39,C 13,C 12,C 14) -67.18 -0.000060 0.22 -66.97 239. D(H 39,C 13,C 12,C 11) 174.39 -0.000017 0.20 174.60 240. D(H 43,C 14,C 12,C 15) 169.07 0.000189 0.46 169.53 241. D(H 43,C 14,C 12,C 13) -71.34 -0.000256 0.47 -70.87 242. D(H 43,C 14,C 12,C 11) 49.46 -0.000061 0.41 49.88 243. D(H 42,C 14,C 12,C 15) -72.03 0.000219 0.51 -71.52 244. D(H 42,C 14,C 12,C 13) 47.57 -0.000226 0.52 48.09 245. D(H 42,C 14,C 12,C 11) 168.37 -0.000032 0.47 168.83 246. D(C 16,C 15,C 12,C 14) 42.90 0.000195 -0.41 42.49 247. D(C 16,C 15,C 12,C 13) -77.23 0.000223 -0.29 -77.52 248. D(C 16,C 15,C 12,C 11) 160.81 0.000225 -0.30 160.51 249. D(C 8,C 15,C 12,C 14) -175.41 0.000161 -0.01 -175.42 250. D(C 8,C 15,C 12,C 13) 64.47 0.000189 0.11 64.58 251. D(C 8,C 15,C 12,C 11) -57.49 0.000192 0.10 -57.40 252. D(H 45,C 15,C 8,C 6) 107.81 0.000186 -1.35 106.46 253. D(C 16,C 15,C 8,C 9) 173.92 0.000120 -1.31 172.61 254. D(C 16,C 15,C 8,C 6) -5.30 0.000089 -0.99 -6.29 255. D(C 12,C 15,C 8,C 9) 33.89 0.000366 -1.63 32.26 256. D(C 12,C 15,C 8,C 6) -145.33 0.000336 -1.31 -146.64 257. D(H 46,C 16,C 15,H 45) 17.63 -0.000410 3.72 21.35 258. D(H 46,C 16,C 15,C 12) -97.76 -0.000518 3.65 -94.11 259. D(H 46,C 16,C 15,C 8) 122.82 -0.000415 3.19 126.00 260. D(C 17,C 16,C 15,H 45) -105.05 -0.000546 3.49 -101.56 261. D(C 17,C 16,C 15,C 12) 139.56 -0.000654 3.42 142.99 262. D(C 17,C 16,C 15,C 8) 0.14 -0.000552 2.96 3.10 263. D(H 48,C 17,C 16,H 47) -82.12 0.000275 -2.67 -84.80 264. D(H 48,C 17,C 16,H 46) 33.06 0.000252 -2.62 30.44 265. D(H 48,C 17,C 16,C 15) 154.58 0.000357 -2.57 152.01 266. D(C 18,C 17,C 16,H 47) 155.94 0.000387 -2.94 153.00 267. D(C 18,C 17,C 16,H 46) -88.88 0.000364 -2.90 -91.77 268. D(C 18,C 17,C 16,C 15) 32.64 0.000469 -2.84 29.80 269. D(C 19,C 18,C 17,H 49) -62.86 -0.000148 1.11 -61.74 270. D(C 19,C 18,C 17,H 48) 52.50 -0.000020 0.84 53.34 271. D(C 19,C 18,C 17,C 16) 174.10 -0.000071 1.17 175.27 272. D(C 6,C 18,C 17,H 49) 62.52 -0.000158 0.92 63.44 273. D(C 6,C 18,C 17,H 48) 177.87 -0.000030 0.65 178.52 274. D(C 6,C 18,C 17,C 16) -60.53 -0.000082 0.98 -59.54 275. D(C 19,C 18,C 6,C 8) 179.93 -0.000443 0.63 180.56 276. D(C 19,C 18,C 6,C 7) 70.19 -0.000230 0.77 70.96 277. D(C 19,C 18,C 6,C 5) -51.53 -0.000198 0.59 -50.94 278. D(C 17,C 18,C 6,C 8) 54.71 -0.000406 0.97 55.68 279. D(C 17,C 18,C 6,C 7) -55.03 -0.000193 1.11 -53.91 280. D(C 17,C 18,C 6,C 5) -176.75 -0.000161 0.93 -175.82 281. D(H 51,C 19,C 18,H 50) 59.88 0.000059 -0.32 59.56 282. D(H 51,C 19,C 18,C 17) -59.04 0.000239 -0.46 -59.50 283. D(H 51,C 19,C 18,C 6) 176.49 0.000098 -0.25 176.24 284. D(C 2,C 19,C 18,H 50) -62.52 0.000145 -0.40 -62.93 285. D(C 2,C 19,C 18,C 17) 178.55 0.000325 -0.54 178.01 286. D(C 2,C 19,C 18,C 6) 54.08 0.000184 -0.33 53.75 287. D(H 51,C 19,C 2,C 4) -175.24 0.000028 -0.24 -175.48 288. D(H 51,C 19,C 2,C 3) -53.64 0.000127 -0.23 -53.87 289. D(H 51,C 19,C 2,C 1) 65.66 0.000071 -0.60 65.06 290. D(C 18,C 19,C 2,C 4) -53.53 0.000039 -0.19 -53.71 291. D(C 18,C 19,C 2,C 3) 68.07 0.000139 -0.18 67.90 292. D(C 18,C 19,C 2,C 1) -172.63 0.000083 -0.54 -173.17 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 4.360 %) Internal coordinates : 0.000 s ( 0.148 %) B/P matrices and projection : 0.011 s (40.313 %) Hessian update/contruction : 0.002 s ( 5.898 %) Making the step : 0.010 s (36.465 %) Converting the step to Cartesian: 0.001 s ( 2.480 %) Storing new data : 0.000 s ( 0.152 %) Checking convergence : 0.000 s ( 0.145 %) Final printing : 0.003 s (10.028 %) Total time : 0.027 s Time for energy+gradient : 69.129 s Time for complete geometry iter : 69.342 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.586790 -0.222928 -1.530323 C 4.475690 -0.946164 -1.409762 C 3.311169 -0.613334 -0.487446 C 3.737158 -0.903874 0.961746 C 2.903547 0.862437 -0.654687 C 1.630959 1.234109 0.106317 C 0.433268 0.344991 -0.287871 C -0.024742 0.695476 -1.753417 C -0.824311 0.649788 0.432647 C -1.104016 2.034922 0.852129 C -2.289553 2.301906 1.781814 C -3.460470 1.302694 1.704662 C -3.298462 0.148197 0.702078 C -3.640802 0.601752 -0.722228 C -4.259721 -0.967830 1.130133 C -1.819998 -0.380216 0.725441 C -1.626986 -1.797171 0.146030 C -0.340147 -2.030110 -0.647201 C 0.806453 -1.156394 -0.160563 C 2.110453 -1.486810 -0.887566 H 5.742333 0.703200 -0.969070 H 6.393502 -0.534647 -2.195279 H 4.383876 -1.871658 -1.989898 H 4.050691 -1.952696 1.064387 H 2.932181 -0.721079 1.689675 H 4.594055 -0.273251 1.237223 H 3.716489 1.518874 -0.311634 H 2.771865 1.075495 -1.728069 H 1.801333 1.135599 1.191365 H 1.402026 2.291474 -0.089911 H 0.673003 0.208116 -2.446731 H -1.036262 0.343009 -1.997714 H 0.019237 1.780884 -1.911858 H -0.181690 2.467034 1.269106 H -1.205927 2.566366 -0.118663 H -1.898545 2.317370 2.808508 H -2.635218 3.325867 1.593119 H -4.395880 1.827313 1.463439 H -3.613343 0.865182 2.702036 H -3.436252 -0.190012 -1.459688 H -4.711455 0.841339 -0.788645 H -3.086089 1.505367 -1.020313 H -4.363641 -1.754990 0.372970 H -5.257481 -0.534187 1.289469 H -3.941854 -1.430547 2.076365 H -1.560558 -0.415756 1.823957 H -1.674476 -2.500739 0.988594 H -2.488722 -2.037778 -0.488320 H -0.056675 -3.089325 -0.577868 H -0.505454 -1.839688 -1.718618 H 0.959610 -1.347325 0.917148 H 2.348642 -2.546348 -0.699744 H 1.954398 -1.403902 -1.977265 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.557503 -0.421274 -2.891891 1 C 6.0000 0 12.011 8.457828 -1.787991 -2.664064 2 C 6.0000 0 12.011 6.257203 -1.159033 -0.921140 3 C 6.0000 0 12.011 7.062205 -1.708075 1.817436 4 C 6.0000 0 12.011 5.486908 1.629769 -1.237180 5 C 6.0000 0 12.011 3.082067 2.332129 0.200910 6 C 6.0000 0 12.011 0.818758 0.651939 -0.543997 7 C 6.0000 0 12.011 -0.046755 1.314260 -3.313478 8 C 6.0000 0 12.011 -1.557723 1.227921 0.817584 9 C 6.0000 0 12.011 -2.086288 3.845444 1.610291 10 C 6.0000 0 12.011 -4.326629 4.349971 3.367141 11 C 6.0000 0 12.011 -6.539341 2.461734 3.221344 12 C 6.0000 0 12.011 -6.233189 0.280051 1.326736 13 C 6.0000 0 12.011 -6.880119 1.137147 -1.364814 14 C 6.0000 0 12.011 -8.049705 -1.828933 2.135642 15 C 6.0000 0 12.011 -3.439297 -0.718504 1.370884 16 C 6.0000 0 12.011 -3.074558 -3.396161 0.275956 17 C 6.0000 0 12.011 -0.642784 -3.836351 -1.223032 18 C 6.0000 0 12.011 1.523975 -2.185267 -0.303421 19 C 6.0000 0 12.011 3.988178 -2.809663 -1.677257 20 H 1.0000 0 1.008 10.851437 1.328856 -1.831277 21 H 1.0000 0 1.008 12.081969 -1.010336 -4.148476 22 H 1.0000 0 1.008 8.284324 -3.536922 -3.760363 23 H 1.0000 0 1.008 7.654697 -3.690061 2.011400 24 H 1.0000 0 1.008 5.541020 -1.362641 3.193022 25 H 1.0000 0 1.008 8.681505 -0.516370 2.338012 26 H 1.0000 0 1.008 7.023147 2.870255 -0.588903 27 H 1.0000 0 1.008 5.238066 2.032391 -3.265578 28 H 1.0000 0 1.008 3.404026 2.145971 2.251354 29 H 1.0000 0 1.008 2.649444 4.330258 -0.169907 30 H 1.0000 0 1.008 1.271791 0.393283 -4.623651 31 H 1.0000 0 1.008 -1.958251 0.648193 -3.775133 32 H 1.0000 0 1.008 0.036353 3.365383 -3.612889 33 H 1.0000 0 1.008 -0.343344 4.662018 2.398263 34 H 1.0000 0 1.008 -2.278872 4.849730 -0.224241 35 H 1.0000 0 1.008 -3.587731 4.379195 5.307311 36 H 1.0000 0 1.008 -4.979840 6.284978 3.010559 37 H 1.0000 0 1.008 -8.307010 3.453121 2.765499 38 H 1.0000 0 1.008 -6.828228 1.634956 5.106108 39 H 1.0000 0 1.008 -6.493576 -0.359072 -2.758411 40 H 1.0000 0 1.008 -8.903361 1.589900 -1.490323 41 H 1.0000 0 1.008 -5.831864 2.844732 -1.928112 42 H 1.0000 0 1.008 -8.246086 -3.316451 0.704811 43 H 1.0000 0 1.008 -9.935199 -1.009467 2.436743 44 H 1.0000 0 1.008 -7.449024 -2.703342 3.923760 45 H 1.0000 0 1.008 -2.949027 -0.785665 3.446778 46 H 1.0000 0 1.008 -3.164301 -4.725712 1.868171 47 H 1.0000 0 1.008 -4.703002 -3.850842 -0.922792 48 H 1.0000 0 1.008 -0.107101 -5.837979 -1.092012 49 H 1.0000 0 1.008 -0.955169 -3.476507 -3.247718 50 H 1.0000 0 1.008 1.813400 -2.546076 1.733159 51 H 1.0000 0 1.008 4.438291 -4.811900 -1.322324 52 H 1.0000 0 1.008 3.693276 -2.652990 -3.736489 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331220299403 0.00000000 0.00000000 C 2 1 0 1.522350309234 125.06831041 0.00000000 C 3 2 1 1.538193076602 108.52108909 286.90827360 C 3 2 1 1.540137425527 110.25263674 48.54017042 C 5 3 2 1.528642219408 113.53146695 172.80205579 C 6 5 3 1.542847837243 112.26833218 303.66176136 C 7 6 5 1.574940847578 109.58799781 289.71303080 C 7 6 5 1.481064913965 114.59853545 179.24701191 C 9 7 6 1.474040571802 119.53451654 31.83088806 C 10 9 7 1.530063254442 118.94097907 189.54016944 C 11 10 9 1.541240714025 116.43059464 332.43517975 C 12 11 10 1.537622664768 116.06371295 0.16576682 C 13 12 11 1.533479510819 111.10143039 279.18918027 C 13 12 11 1.533872606881 107.35581512 159.43737953 C 9 7 6 1.462199245700 122.04920417 210.72190559 C 16 9 7 1.542962023734 119.11197071 353.71009908 C 17 16 9 1.529519691422 116.09439846 3.09655942 C 18 17 16 1.521474766860 112.37742637 29.79700991 C 19 18 17 1.529092988290 111.50086403 175.28219409 H 1 2 3 1.094035043382 122.14824509 358.92567771 H 1 2 3 1.090926287831 121.14228097 178.51179881 H 2 1 3 1.096142199688 118.73037000 181.81246098 H 4 3 2 1.099484437404 110.31045484 302.69864884 H 4 3 2 1.100582457865 112.90505688 182.05169294 H 4 3 2 1.099019894527 110.10242420 61.25009034 H 5 3 2 1.099759503818 110.02509642 294.42642312 H 5 3 2 1.102217455151 108.81951373 50.23462212 H 6 5 3 1.102751696009 109.84633502 64.67561267 H 6 5 3 1.099515966595 108.56062835 181.45428241 H 8 7 6 1.097748124006 107.70202507 78.55155027 H 8 7 6 1.098675358818 113.78214458 197.72533445 H 8 7 6 1.097792329990 110.04024928 320.08853026 H 10 9 7 1.100579836725 108.52629002 316.97450628 H 10 9 7 1.111421337343 102.60063064 65.19638922 H 11 10 9 1.098738358922 107.12686896 94.74031581 H 11 10 9 1.097081271465 107.60693922 207.25435236 H 12 11 10 1.099275555751 110.36844096 237.23328040 H 12 11 10 1.099791762818 108.54895814 121.82826117 H 14 13 12 1.101171792772 111.58577417 174.59446266 H 14 13 12 1.099141230082 109.75828204 293.39273818 H 14 13 12 1.101399390069 112.43248575 52.59330379 H 15 13 12 1.097140169783 112.87905542 168.83087940 H 15 13 12 1.099527124515 108.79430132 49.87437727 H 15 13 12 1.100227652705 111.40442102 291.34318984 H 16 9 7 1.129296004065 93.46933054 106.44917836 H 17 16 9 1.098716342463 107.13847891 125.99783820 H 17 16 9 1.096758941023 108.68547326 239.67393863 H 18 17 16 1.098681350199 109.33984577 152.00787839 H 18 17 16 1.100691564937 110.61690217 267.75059398 H 19 18 17 1.105157867299 108.48945063 56.53670087 H 20 19 18 1.102103688600 108.12083412 300.49186154 H 20 19 18 1.103933849557 109.42265434 55.18212346 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515641789788 0.00000000 0.00000000 C 2 1 0 2.876825164343 125.06831041 0.00000000 C 3 2 1 2.906763655871 108.52108909 286.90827360 C 3 2 1 2.910437942848 110.25263674 48.54017042 C 5 3 2 2.888715151431 113.53146695 172.80205579 C 6 5 3 2.915559878703 112.26833218 303.66176136 C 7 6 5 2.976206879048 109.58799781 289.71303080 C 7 6 5 2.798807073953 114.59853545 179.24701191 C 9 7 6 2.785532990995 119.53451654 31.83088806 C 10 9 7 2.891400518471 118.94097907 189.54016944 C 11 10 9 2.912522855957 116.43059464 332.43517975 C 12 11 10 2.905685733721 116.06371295 0.16576682 C 13 12 11 2.897856307427 111.10143039 279.18918027 C 13 12 11 2.898599151330 107.35581512 159.43737953 C 9 7 6 2.763156127598 122.04920417 210.72190559 C 16 9 7 2.915775659898 119.11197071 353.71009908 C 17 16 9 2.890373333227 116.09439846 3.09655942 C 18 17 16 2.875170629037 112.37742637 29.79700991 C 19 18 17 2.889566981167 111.50086403 175.28219409 H 1 2 3 2.067426612905 122.14824509 358.92567771 H 1 2 3 2.061551916296 121.14228097 178.51179881 H 2 1 3 2.071408561244 118.73037000 181.81246098 H 4 3 2 2.077724475202 110.31045484 302.69864884 H 4 3 2 2.079799433163 112.90505688 182.05169294 H 4 3 2 2.076846616387 110.10242420 61.25009034 H 5 3 2 2.078244275394 110.02509642 294.42642312 H 5 3 2 2.082889130264 108.81951373 50.23462212 H 6 5 3 2.083898699174 109.84633502 64.67561267 H 6 5 3 2.077784056739 108.56062835 181.45428241 H 8 7 6 2.074443318398 107.70202507 78.55155027 H 8 7 6 2.076195538253 113.78214458 197.72533445 H 8 7 6 2.074526855601 110.04024928 320.08853026 H 10 9 7 2.079794479926 108.52629002 316.97450628 H 10 9 7 2.100281946975 102.60063064 65.19638922 H 11 10 9 2.076314591196 107.12686896 94.74031581 H 11 10 9 2.073183149724 107.60693922 207.25435236 H 12 11 10 2.077329746084 110.36844096 237.23328040 H 12 11 10 2.078305236068 108.54895814 121.82826117 H 14 13 12 2.080913114738 111.58577417 174.59446266 H 14 13 12 2.077075907357 109.75828204 293.39273818 H 14 13 12 2.081343211297 112.43248575 52.59330379 H 15 13 12 2.073294451414 112.87905542 168.83087940 H 15 13 12 2.077805142152 108.79430132 49.87437727 H 15 13 12 2.079128948580 111.40442102 291.34318984 H 16 9 7 2.134060171814 93.46933054 106.44917836 H 17 16 9 2.076272986119 107.13847891 125.99783820 H 17 16 9 2.072574033464 108.68547326 239.67393863 H 18 17 16 2.076206860323 109.33984577 152.00787839 H 18 17 16 2.080005615649 110.61690217 267.75059398 H 19 18 17 2.088445703944 108.48945063 56.53670087 H 20 19 18 2.082674142638 108.12083412 300.49186154 H 20 19 18 2.086132645628 109.42265434 55.18212346 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19225 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43736 la=0 lb=0: 6661 shell pairs la=1 lb=0: 7358 shell pairs la=1 lb=1: 2052 shell pairs la=2 lb=0: 1957 shell pairs la=2 lb=1: 1054 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1739.699370843892 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.098e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554375 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57769 Total number of batches ... 478 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124931 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243029 Total number of batches ... 1922 Average number of points per batch ... 126 Average number of grid points per atom ... 4585 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7586261724650285 0.00e+00 1.60e-04 6.42e-03 2.86e-02 0.700 5.4 2 -780.7609457230664702 -2.32e-03 1.43e-04 6.25e-03 2.38e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7628940600498026 -1.95e-03 1.27e-04 6.10e-03 1.91e-02 0.700 2.3 4 -780.7644344537443430 -1.54e-03 3.35e-04 1.67e-02 1.45e-02 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7688203986263034 -4.39e-03 3.43e-05 1.48e-03 1.87e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7688582077903447 -3.78e-05 2.16e-05 8.08e-04 4.59e-04 5.4 7 -780.7688679955012958 -9.79e-06 1.11e-05 4.16e-04 1.50e-04 3.3 8 -780.7688692760748381 -1.28e-06 3.08e-06 1.12e-04 1.43e-05 3.1 9 -780.7688692991887365 -2.31e-08 1.45e-06 5.60e-05 1.24e-05 2.7 10 -780.7688693391328343 -3.99e-08 2.69e-07 1.58e-05 2.30e-06 2.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 9.277 sec) Old exchange energy : -62.120333766 Eh New exchange energy : -62.120294471 Eh Exchange energy change after final integration : 0.000039295 Eh Total energy after final integration : -780.768830044 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76883004363356 Eh -21245.79998 eV Components: Nuclear Repulsion : 1739.69937084389221 Eh 47339.62658 eV Electronic Energy : -2520.46824018302505 Eh -68585.42763 eV One Electron Energy: -4488.55128638898714 Eh -122139.68996 eV Two Electron Energy: 1968.08304620596209 Eh 53554.26233 eV Virial components: Potential Energy : -1551.94515425464328 Eh -42230.57461 eV Kinetic Energy : 771.17632421100973 Eh 20984.77463 eV Virial Ratio : 2.01243879710965 DFT components: N(Alpha) : 75.999980364454 electrons N(Beta) : 75.999980364454 electrons N(Total) : 151.999960728908 electrons E(XC) : -58.010271382503 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.9944e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5828e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6929e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8737e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2970e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.7099e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 41.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1753, -0.0250, 0.0001) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.768830043634 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.8 sec) XC gradient ... done ( 5.3 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000303399 -0.000388250 0.000459515 2 C : -0.000167823 -0.000069496 -0.000588243 3 C : 0.000178614 -0.000276465 0.000366491 4 C : 0.000130276 0.000278495 0.000042634 5 C : -0.000200950 -0.000082251 -0.000261697 6 C : 0.000045751 -0.000043788 -0.000084594 7 C : -0.000429728 0.000115312 -0.000698352 8 C : 0.000111092 -0.000031858 -0.000017195 9 C : 0.000003025 -0.000296193 0.000451596 10 C : -0.000166095 -0.000111660 0.000087988 11 C : -0.000081706 -0.000227060 -0.000488734 12 C : 0.000011939 -0.000173251 0.000111639 13 C : -0.000034488 0.000206787 -0.000524140 14 C : -0.000076520 -0.000052109 0.000019276 15 C : 0.000070078 -0.000123701 0.000036931 16 C : 0.000465819 0.000282178 -0.000147726 17 C : -0.000448487 -0.000599201 0.000603046 18 C : -0.000166444 0.000700744 -0.000177064 19 C : 0.000105825 -0.000103196 0.000132044 20 C : 0.000107858 -0.000126369 0.000152070 21 H : -0.000037317 0.000103598 0.000194455 22 H : -0.000064235 0.000011107 0.000052433 23 H : -0.000170615 0.000293483 -0.000447973 24 H : -0.000029091 0.000007838 -0.000023925 25 H : -0.000058601 0.000047587 0.000001098 26 H : 0.000045192 -0.000033141 -0.000061373 27 H : 0.000007727 0.000004692 0.000050276 28 H : -0.000036397 0.000016523 -0.000003591 29 H : 0.000059961 -0.000081057 0.000081456 30 H : -0.000017925 0.000020761 -0.000023247 31 H : 0.000032198 0.000058253 -0.000014705 32 H : 0.000094482 -0.000011933 -0.000004649 33 H : 0.000022872 -0.000007093 0.000040051 34 H : -0.000259397 -0.000217972 0.000479830 35 H : 0.000497031 0.000286232 -0.000068893 36 H : -0.000000006 0.000443141 -0.000018466 37 H : 0.000053812 0.000019633 0.000021927 38 H : -0.000056613 0.000066221 0.000005052 39 H : -0.000056801 0.000040386 -0.000020390 40 H : 0.000088965 -0.000036687 0.000022176 41 H : -0.000010082 -0.000118372 -0.000052319 42 H : 0.000093394 0.000060887 0.000035003 43 H : -0.000076726 0.000039191 0.000042524 44 H : 0.000008785 0.000034993 0.000086928 45 H : 0.000011614 0.000038149 0.000029212 46 H : -0.000506536 0.000045783 0.000119925 47 H : 0.000845017 0.000237172 0.000364185 48 H : 0.000200297 -0.000411774 0.000086559 49 H : -0.000249218 -0.000093500 -0.000474907 50 H : -0.000116233 0.000168232 -0.000013900 51 H : 0.000012712 0.000039079 0.000062207 52 H : -0.000052912 -0.000016173 0.000007225 53 H : -0.000036790 0.000066096 -0.000029669 Difference to translation invariance: : -0.0000000000 0.0000000001 0.0000000000 Difference to rotation invariance: : -0.0008956058 0.0006933316 -0.0004713693 Norm of the Cartesian gradient ... 0.0028343889 RMS gradient ... 0.0002247817 MAX gradient ... 0.0008450169 ------- TIMINGS ------- Total SCF gradient time .... 20.909 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.144 sec ( 0.7%) RI-J Coulomb gradient .... 0.636 sec ( 3.0%) COSX gradient .... 14.811 sec ( 70.8%) XC gradient .... 5.315 sec ( 25.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.768830044 Eh Current gradient norm .... 0.002834389 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002220380 -0.001900307 -0.000117177 0.001214322 0.003583964 Hessian has 3 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00222038 and components: 1. 0.00010437 2. 0.00038933 3. -0.00084436 4. 0.00158349 5. 0.00061671 6. 0.00170710 7. -0.00097715 8. -0.00042610 9. -0.00006092 10. -0.00960814 11. 0.00150962 12. 0.00685400 13. -0.00007653 14. -0.00016308 15. 0.00272401 16. 0.01581446 17. -0.00027164 18. -0.00099840 19. -0.00012803 20. -0.00005840 21. -0.00023219 22. 0.00109902 23. 0.00011966 24. 0.00000191 25. -0.00001597 26. -0.00013506 27. -0.00027194 28. -0.00016296 29. 0.00029274 30. -0.00013135 31. -0.00009674 32. 0.00003381 33. -0.00029218 34. -0.00232723 35. 0.00015274 36. -0.00081796 37. 0.00119489 38. 0.00231733 39. -0.00020299 40. 0.00046592 41. -0.00152892 42. 0.00068338 43. 0.00009716 44. -0.00083801 45. 0.00001727 46. 0.00029553 47. -0.00006571 48. -0.00488325 49. 0.00052084 50. -0.00080420 51. 0.00018672 52. 0.00068959 53. -0.00015076 54. -0.00006089 55. -0.00027553 56. -0.00017954 57. 0.00018682 58. 0.00000487 59. -0.00099310 60. 0.00110017 61. -0.00009145 62. -0.00115830 63. -0.00688764 64. -0.00125848 65. 0.00232602 66. 0.00174005 67. 0.00517206 68. 0.00085344 69. -0.00070740 70. -0.00030202 71. 0.00220412 72. 0.00037913 73. -0.00244266 74. -0.00012724 75. -0.00171748 76. 0.00257081 77. -0.00388229 78. 0.00201467 79. 0.00085436 80. 0.00043724 81. -0.00146428 82. 0.00011369 83. 0.00086894 84. -0.00016393 85. 0.00031585 86. -0.00201434 87. 0.00175389 88. -0.00201474 89. 0.01044090 90. -0.00205830 91. -0.00505321 92. -0.00053034 93. 0.00042360 94. 0.00028963 95. 0.00070900 96. -0.00236161 97. 0.00135740 98. 0.00584401 99. 0.00958937 100. -0.01547066 101. -0.02423454 102. 0.01033103 103. 0.00861465 104. 0.01228565 105. -0.00879694 106. 0.00763402 107. -0.00136861 108. -0.00397616 109. 0.00290018 110. -0.00057068 111. 0.00724044 112. -0.00483812 113. 0.00159767 114. -0.00560428 115. 0.00623098 116. -0.01585036 117. 0.00030034 118. 0.01256408 119. 0.00077406 120. 0.00106505 121. 0.00327083 122. -0.00307220 123. 0.00500726 124. -0.00697115 125. 0.00324779 126. -0.00092386 127. 0.00148702 128. 0.00021593 129. -0.00136633 130. -0.00261658 131. 0.00097040 132. 0.00166705 133. 0.00162500 134. -0.00141268 135. -0.00429383 136. 0.00130694 137. 0.00429839 138. -0.00605413 139. 0.00897264 140. -0.01043232 141. 0.02316969 142. -0.01428381 143. -0.00328257 144. -0.00048717 145. 0.00109199 146. 0.00482771 147. -0.00500289 148. 0.00308332 149. -0.00601992 150. 0.00458046 151. 0.00256399 152. -0.00007689 153. -0.00225360 154. 0.00159176 155. 0.00027212 156. -0.00204175 157. -0.00443640 158. -0.00165523 159. 0.00708173 160. 0.00001288 161. -0.00025646 162. 0.00135552 163. 0.00174552 164. 0.00074272 165. -0.00056676 166. -0.00284706 167. -0.00220046 168. 0.01313204 169. 0.01147992 170. -0.00385258 171. 0.08396471 172. 0.08644593 173. 0.09897463 174. 0.10145585 175. 0.08383454 176. -0.00495253 177. -0.00954210 178. -0.00361759 179. -0.00455370 180. -0.00914326 181. -0.00321876 182. -0.00363980 183. -0.00287374 184. -0.00410037 185. -0.00471789 186. -0.00594452 187. -0.00548395 188. 0.00585054 189. 0.00515121 190. 0.00342696 191. 0.00612020 192. 0.00542087 193. 0.00369662 194. 0.00512524 195. -0.00247141 196. 0.00609275 197. 0.00627057 198. -0.00343892 199. -0.00229358 200. -0.02891871 201. -0.02985459 202. -0.02423451 203. -0.02809791 204. -0.02505531 205. -0.02903380 206. 0.00257858 207. 0.00198700 208. -0.00027827 209. 0.00649992 210. 0.00590835 211. 0.04784706 212. 0.03443488 213. 0.03081136 214. 0.05897510 215. 0.05535159 216. -0.21032617 217. -0.22841841 218. -0.22634075 219. -0.23316006 220. -0.22159910 221. -0.21506781 222. 0.25916304 223. 0.26015439 224. 0.25855829 225. 0.27119938 226. 0.27219074 227. 0.27059463 228. -0.15204449 229. -0.13394884 230. -0.12986266 231. -0.12655305 232. -0.14464870 233. -0.13725845 234. -0.01214067 235. -0.01007166 236. -0.00725862 237. -0.00987448 238. -0.00780547 239. -0.00499243 240. -0.01096623 241. -0.01704794 242. -0.01929613 243. -0.01480315 244. -0.02088486 245. -0.02313305 246. -0.00629062 247. 0.00216079 248. -0.00032210 249. -0.02921977 250. -0.02076836 251. -0.02325124 252. 0.07154453 253. 0.04436334 254. 0.04814775 255. 0.06405623 256. 0.06784065 257. -0.11248809 258. -0.10801203 259. -0.08065819 260. -0.10611738 261. -0.10164132 262. -0.07428748 263. 0.05701775 264. 0.05428820 265. 0.05211505 266. 0.06255881 267. 0.05982926 268. 0.05765611 269. -0.02009062 270. -0.01559627 271. -0.02247446 272. -0.01457403 273. -0.01007968 274. -0.01695787 275. -0.00370110 276. -0.01621593 277. -0.00962861 278. -0.01321243 279. -0.02572726 280. -0.01913994 281. 0.00647072 282. 0.00905827 283. 0.00321480 284. 0.00857626 285. 0.01116381 286. 0.00532034 287. 0.00431230 288. 0.00360236 289. 0.01025769 290. 0.00287103 291. 0.00216109 292. 0.00881642 Lambda that maximizes along the TS mode: 0.00007737 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024432 step = -0.05165599 In cycle 2: lambdaN = -0.00036551 step = 0.00012120 In cycle 3: lambdaN = -0.00058487 step = 0.00021936 In cycle 4: lambdaN = -0.00091069 step = 0.00032583 In cycle 5: lambdaN = -0.00116303 step = 0.00025234 In cycle 6: lambdaN = -0.00119147 step = 0.00002844 In cycle 7: lambdaN = -0.00119135 step = -0.00000013 In cycle 8: lambdaN = -0.00119135 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00012007 and components: 1. 0.00010437 2. 0.00038933 3. -0.00084436 4. 0.00158349 5. 0.00061671 6. 0.00170710 7. -0.00097715 8. -0.00042610 9. -0.00006092 10. -0.00960814 11. 0.00150962 12. 0.00685400 13. -0.00007653 14. -0.00016308 15. 0.00272401 16. 0.01581446 17. -0.00027164 18. -0.00099840 19. -0.00012803 20. -0.00005840 21. -0.00023219 22. 0.00109902 23. 0.00011966 24. 0.00000191 25. -0.00001597 26. -0.00013506 27. -0.00027194 28. -0.00016296 29. 0.00029274 30. -0.00013135 31. -0.00009674 32. 0.00003381 33. -0.00029218 34. -0.00232723 35. 0.00015274 36. -0.00081796 37. 0.00119489 38. 0.00231733 39. -0.00020299 40. 0.00046592 41. -0.00152892 42. 0.00068338 43. 0.00009716 44. -0.00083801 45. 0.00001727 46. 0.00029553 47. -0.00006571 48. -0.00488325 49. 0.00052084 50. -0.00080420 51. 0.00018672 52. 0.00068959 53. -0.00015076 54. -0.00006089 55. -0.00027553 56. -0.00017954 57. 0.00018682 58. 0.00000487 59. -0.00099310 60. 0.00110017 61. -0.00009145 62. -0.00115830 63. -0.00688764 64. -0.00125848 65. 0.00232602 66. 0.00174005 67. 0.00517206 68. 0.00085344 69. -0.00070740 70. -0.00030202 71. 0.00220412 72. 0.00037913 73. -0.00244266 74. -0.00012724 75. -0.00171748 76. 0.00257081 77. -0.00388229 78. 0.00201467 79. 0.00085436 80. 0.00043724 81. -0.00146428 82. 0.00011369 83. 0.00086894 84. -0.00016393 85. 0.00031585 86. -0.00201434 87. 0.00175389 88. -0.00201474 89. 0.01044090 90. -0.00205830 91. -0.00505321 92. -0.00053034 93. 0.00042360 94. 0.00028963 95. 0.00070900 96. -0.00236161 97. 0.00135740 98. 0.00584401 99. 0.00958937 100. -0.01547066 101. -0.02423454 102. 0.01033103 103. 0.00861465 104. 0.01228565 105. -0.00879694 106. 0.00763402 107. -0.00136861 108. -0.00397616 109. 0.00290018 110. -0.00057068 111. 0.00724044 112. -0.00483812 113. 0.00159767 114. -0.00560428 115. 0.00623098 116. -0.01585036 117. 0.00030034 118. 0.01256408 119. 0.00077406 120. 0.00106505 121. 0.00327083 122. -0.00307220 123. 0.00500726 124. -0.00697115 125. 0.00324779 126. -0.00092386 127. 0.00148702 128. 0.00021593 129. -0.00136633 130. -0.00261658 131. 0.00097040 132. 0.00166705 133. 0.00162500 134. -0.00141268 135. -0.00429383 136. 0.00130694 137. 0.00429839 138. -0.00605413 139. 0.00897264 140. -0.01043232 141. 0.02316969 142. -0.01428381 143. -0.00328257 144. -0.00048717 145. 0.00109199 146. 0.00482771 147. -0.00500289 148. 0.00308332 149. -0.00601992 150. 0.00458046 151. 0.00256399 152. -0.00007689 153. -0.00225360 154. 0.00159176 155. 0.00027212 156. -0.00204175 157. -0.00443640 158. -0.00165523 159. 0.00708173 160. 0.00001288 161. -0.00025646 162. 0.00135552 163. 0.00174552 164. 0.00074272 165. -0.00056676 166. -0.00284706 167. -0.00220046 168. 0.01313204 169. 0.01147992 170. -0.00385258 171. 0.08396471 172. 0.08644593 173. 0.09897463 174. 0.10145585 175. 0.08383454 176. -0.00495253 177. -0.00954210 178. -0.00361759 179. -0.00455370 180. -0.00914326 181. -0.00321876 182. -0.00363980 183. -0.00287374 184. -0.00410037 185. -0.00471789 186. -0.00594452 187. -0.00548395 188. 0.00585054 189. 0.00515121 190. 0.00342696 191. 0.00612020 192. 0.00542087 193. 0.00369662 194. 0.00512524 195. -0.00247141 196. 0.00609275 197. 0.00627057 198. -0.00343892 199. -0.00229358 200. -0.02891871 201. -0.02985459 202. -0.02423451 203. -0.02809791 204. -0.02505531 205. -0.02903380 206. 0.00257858 207. 0.00198700 208. -0.00027827 209. 0.00649992 210. 0.00590835 211. 0.04784706 212. 0.03443488 213. 0.03081136 214. 0.05897510 215. 0.05535159 216. -0.21032617 217. -0.22841841 218. -0.22634075 219. -0.23316006 220. -0.22159910 221. -0.21506781 222. 0.25916304 223. 0.26015439 224. 0.25855829 225. 0.27119938 226. 0.27219074 227. 0.27059463 228. -0.15204449 229. -0.13394884 230. -0.12986266 231. -0.12655305 232. -0.14464870 233. -0.13725845 234. -0.01214067 235. -0.01007166 236. -0.00725862 237. -0.00987448 238. -0.00780547 239. -0.00499243 240. -0.01096623 241. -0.01704794 242. -0.01929613 243. -0.01480315 244. -0.02088486 245. -0.02313305 246. -0.00629062 247. 0.00216079 248. -0.00032210 249. -0.02921977 250. -0.02076836 251. -0.02325124 252. 0.07154453 253. 0.04436334 254. 0.04814775 255. 0.06405623 256. 0.06784065 257. -0.11248809 258. -0.10801203 259. -0.08065819 260. -0.10611738 261. -0.10164132 262. -0.07428748 263. 0.05701775 264. 0.05428820 265. 0.05211505 266. 0.06255881 267. 0.05982926 268. 0.05765611 269. -0.02009062 270. -0.01559627 271. -0.02247446 272. -0.01457403 273. -0.01007968 274. -0.01695787 275. -0.00370110 276. -0.01621593 277. -0.00962861 278. -0.01321243 279. -0.02572726 280. -0.01913994 281. 0.00647072 282. 0.00905827 283. 0.00321480 284. 0.00857626 285. 0.01116381 286. 0.00532034 287. 0.00431230 288. 0.00360236 289. 0.01025769 290. 0.00287103 291. 0.00216109 292. 0.00881642 Lambda that maximizes along the TS mode: 0.00036586 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023545 step = 0.00023545 In cycle 2: lambdaN = -0.00074149 step = 0.00050603 In cycle 3: lambdaN = -0.00147292 step = 0.00073143 In cycle 4: lambdaN = -0.00183194 step = 0.00035902 In cycle 5: lambdaN = -0.00186135 step = 0.00002941 In cycle 6: lambdaN = -0.00186149 step = 0.00000014 In cycle 7: lambdaN = -0.00186149 step = 0.00000000 Lambda that minimizes along all other modes: -0.00186149 Calculated stepsize too large ( 1.1832 > 0.6750). Scaled with 0.5705. The final length of the internal step .... 0.6750 Converting the step to Cartesian space: Initial RMS(Int)= 0.0395013872 Transforming coordinates: Iter 0: RMS(Cart)= 0.0797996271 RMS(Int)= 0.0393624900 Iter 5: RMS(Cart)= 0.0000013428 RMS(Int)= 0.0000008281 done Storing new coordinates .... done The predicted energy change is .... 0.011115818 Previously predicted energy change .... -0.000909833 Actually observed energy change .... -0.000868467 Ratio of predicted to observed change .... 0.954534423 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008684665 0.0000050000 NO RMS gradient 0.0001686256 0.0001000000 NO MAX gradient 0.0006132862 0.0003000000 NO RMS step 0.0395013872 0.0020000000 NO MAX step 0.1711515021 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 1.17 Max(Dihed) 9.81 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000036 -0.0000 1.3312 2. B(C 2,C 1) 1.5224 0.000098 -0.0010 1.5214 3. B(C 3,C 2) 1.5382 -0.000068 0.0004 1.5386 4. B(C 4,C 2) 1.5401 0.000026 -0.0008 1.5393 5. B(C 5,C 4) 1.5286 0.000006 -0.0002 1.5285 6. B(C 6,C 5) 1.5428 0.000027 -0.0003 1.5426 7. B(C 7,C 6) 1.5749 -0.000081 -0.0002 1.5747 8. B(C 8,C 6) 1.4811 0.000206 -0.0016 1.4795 9. B(C 9,C 8) 1.4740 0.000067 0.0001 1.4741 10. B(C 10,C 9) 1.5301 -0.000157 -0.0027 1.5274 11. B(C 11,C 10) 1.5412 0.000107 0.0002 1.5414 12. B(C 12,C 11) 1.5376 0.000043 0.0025 1.5401 13. B(C 13,C 12) 1.5335 -0.000080 0.0006 1.5341 14. B(C 14,C 12) 1.5339 0.000058 -0.0002 1.5337 15. B(C 15,C 8) 1.4622 -0.000144 0.0002 1.4624 16. B(C 15,C 12) 1.5702 0.000053 0.0016 1.5718 17. B(C 16,C 15) 1.5430 0.000133 -0.0009 1.5420 18. B(C 17,C 16) 1.5295 -0.000147 0.0014 1.5309 19. B(C 18,C 17) 1.5215 -0.000126 0.0003 1.5217 20. B(C 18,C 6) 1.5523 -0.000075 0.0005 1.5528 21. B(C 19,C 18) 1.5291 -0.000010 0.0001 1.5292 22. B(C 19,C 2) 1.5378 -0.000186 0.0004 1.5382 23. B(H 20,C 0) 1.0940 0.000187 -0.0005 1.0936 24. B(H 21,C 0) 1.0909 -0.000085 0.0001 1.0910 25. B(H 22,C 1) 1.0961 -0.000000 0.0002 1.0963 26. B(H 23,C 3) 1.0995 -0.000016 0.0001 1.0996 27. B(H 24,C 3) 1.1006 0.000052 0.0001 1.1007 28. B(H 25,C 3) 1.0990 -0.000001 0.0000 1.0991 29. B(H 26,C 4) 1.0998 0.000027 -0.0001 1.0996 30. B(H 27,C 4) 1.1022 0.000007 -0.0001 1.1021 31. B(H 28,C 5) 1.1028 0.000101 -0.0001 1.1026 32. B(H 29,C 5) 1.0995 0.000027 -0.0001 1.0995 33. B(H 30,C 7) 1.0977 0.000002 0.0002 1.0979 34. B(H 31,C 7) 1.0987 -0.000085 -0.0001 1.0985 35. B(H 32,C 7) 1.0978 -0.000008 0.0000 1.0978 36. B(H 33,C 9) 1.1006 -0.000121 -0.0012 1.0994 37. B(H 34,C 9) 1.1114 0.000147 0.0009 1.1123 38. B(H 35,C 10) 1.0987 -0.000008 0.0008 1.0996 39. B(H 36,C 10) 1.0971 -0.000006 -0.0001 1.0970 40. B(H 37,C 11) 1.0993 0.000078 0.0001 1.0993 41. B(H 38,C 11) 1.0998 -0.000025 -0.0004 1.0993 42. B(H 39,C 13) 1.1012 0.000028 -0.0000 1.1011 43. B(H 40,C 13) 1.0991 -0.000013 0.0000 1.0992 44. B(H 41,C 13) 1.1014 0.000089 -0.0006 1.1008 45. B(H 42,C 14) 1.0971 -0.000044 0.0001 1.0973 46. B(H 43,C 14) 1.0995 0.000017 0.0001 1.0996 47. B(H 44,C 14) 1.1002 0.000009 0.0000 1.1002 48. B(H 45,C 15) 1.1293 -0.000003 0.0000 1.1293 49. B(H 46,C 16) 1.0987 0.000087 -0.0001 1.0986 50. B(H 47,C 16) 1.0968 -0.000114 0.0003 1.0971 51. B(H 48,C 17) 1.0987 -0.000006 -0.0000 1.0986 52. B(H 49,C 17) 1.1007 0.000065 -0.0001 1.1006 53. B(H 50,C 18) 1.1052 0.000054 -0.0001 1.1051 54. B(H 51,C 19) 1.1021 0.000003 0.0000 1.1021 55. B(H 52,C 19) 1.1039 0.000041 0.0000 1.1040 56. A(C 1,C 0,H 20) 122.15 -0.000144 0.14 122.29 57. A(H 20,C 0,H 21) 116.71 0.000077 -0.04 116.67 58. A(C 1,C 0,H 21) 121.14 0.000067 -0.10 121.04 59. A(C 0,C 1,C 2) 125.07 -0.000613 0.39 125.46 60. A(C 2,C 1,H 22) 116.18 0.000397 -0.33 115.85 61. A(C 0,C 1,H 22) 118.73 0.000217 -0.07 118.66 62. A(C 3,C 2,C 4) 110.89 0.000093 -0.00 110.89 63. A(C 1,C 2,C 4) 110.25 -0.000088 0.38 110.64 64. A(C 3,C 2,C 19) 110.74 -0.000136 0.08 110.82 65. A(C 4,C 2,C 19) 108.02 -0.000005 0.02 108.04 66. A(C 1,C 2,C 19) 108.39 0.000155 -0.19 108.20 67. A(C 1,C 2,C 3) 108.52 -0.000019 -0.30 108.23 68. A(H 23,C 3,H 24) 107.77 0.000040 -0.06 107.71 69. A(C 2,C 3,H 24) 112.91 -0.000010 0.03 112.93 70. A(C 2,C 3,H 23) 110.31 -0.000065 0.05 110.36 71. A(C 2,C 3,H 25) 110.10 -0.000036 -0.12 109.98 72. A(H 23,C 3,H 25) 107.56 -0.000052 0.02 107.57 73. A(H 24,C 3,H 25) 108.01 0.000125 0.09 108.10 74. A(C 5,C 4,H 27) 109.78 -0.000079 0.08 109.85 75. A(H 26,C 4,H 27) 106.06 0.000048 0.03 106.10 76. A(C 5,C 4,H 26) 108.36 -0.000036 -0.17 108.19 77. A(C 2,C 4,H 26) 110.03 0.000036 0.13 110.15 78. A(C 2,C 4,C 5) 113.53 0.000063 -0.05 113.48 79. A(C 2,C 4,H 27) 108.82 -0.000033 -0.01 108.81 80. A(C 4,C 5,H 28) 109.85 0.000038 -0.01 109.83 81. A(C 4,C 5,C 6) 112.27 -0.000018 0.07 112.34 82. A(C 4,C 5,H 29) 108.56 -0.000028 -0.02 108.54 83. A(H 28,C 5,H 29) 107.08 0.000079 -0.01 107.06 84. A(C 6,C 5,H 29) 110.30 -0.000013 -0.05 110.25 85. A(C 6,C 5,H 28) 108.65 -0.000052 0.03 108.68 86. A(C 8,C 6,C 18) 111.30 0.000017 -0.18 111.12 87. A(C 7,C 6,C 18) 111.19 -0.000046 0.08 111.27 88. A(C 5,C 6,C 18) 110.48 -0.000037 0.05 110.53 89. A(C 7,C 6,C 8) 99.21 -0.000035 0.09 99.29 90. A(C 5,C 6,C 8) 114.60 0.000144 -0.04 114.56 91. A(C 5,C 6,C 7) 109.59 -0.000048 0.01 109.60 92. A(H 30,C 7,H 32) 108.80 0.000003 0.03 108.84 93. A(C 6,C 7,H 32) 110.04 -0.000084 0.04 110.08 94. A(H 30,C 7,H 31) 107.60 -0.000008 0.05 107.65 95. A(C 6,C 7,H 31) 113.78 0.000031 -0.07 113.71 96. A(C 6,C 7,H 30) 107.70 0.000033 -0.09 107.61 97. A(H 31,C 7,H 32) 108.78 0.000027 0.04 108.82 98. A(C 6,C 8,C 9) 119.53 0.000099 0.51 120.04 99. A(C 6,C 8,C 15) 122.05 -0.000001 0.01 122.06 100. A(C 9,C 8,C 15) 118.41 -0.000098 -0.52 117.88 101. A(C 8,C 9,C 10) 118.94 0.000193 -1.17 117.77 102. A(C 10,C 9,H 34) 112.10 0.000123 0.06 112.16 103. A(H 33,C 9,H 34) 102.71 -0.000079 0.67 103.38 104. A(C 8,C 9,H 34) 102.60 -0.000179 0.08 102.68 105. A(C 10,C 9,H 33) 110.53 -0.000201 -0.12 110.40 106. A(C 8,C 9,H 33) 108.53 0.000112 0.77 109.30 107. A(C 9,C 10,C 11) 116.43 0.000008 -0.16 116.27 108. A(H 35,C 10,H 36) 105.05 -0.000059 -0.04 105.01 109. A(C 11,C 10,H 36) 110.92 0.000054 0.14 111.06 110. A(C 9,C 10,H 36) 107.61 -0.000061 -0.00 107.60 111. A(C 11,C 10,H 35) 109.04 -0.000016 0.34 109.39 112. A(C 9,C 10,H 35) 107.13 0.000066 -0.28 106.84 113. A(C 10,C 11,C 12) 116.06 -0.000048 -0.09 115.97 114. A(H 37,C 11,H 38) 105.70 -0.000037 -0.16 105.53 115. A(C 12,C 11,H 38) 107.89 0.000030 0.25 108.14 116. A(C 10,C 11,H 38) 108.55 -0.000017 -0.49 108.06 117. A(C 12,C 11,H 37) 107.75 0.000043 0.04 107.80 118. A(C 10,C 11,H 37) 110.37 0.000029 0.44 110.81 119. A(C 11,C 12,C 14) 107.36 -0.000149 0.13 107.48 120. A(C 11,C 12,C 13) 111.10 0.000081 -0.04 111.06 121. A(C 14,C 12,C 15) 109.94 0.000129 0.06 110.01 122. A(C 13,C 12,C 15) 108.88 -0.000298 -0.02 108.86 123. A(C 11,C 12,C 15) 110.01 0.000121 0.18 110.18 124. A(C 13,C 12,C 14) 109.54 0.000124 -0.31 109.23 125. A(H 39,C 13,H 41) 108.37 0.000036 0.02 108.39 126. A(H 40,C 13,H 41) 107.18 0.000084 -0.11 107.07 127. A(C 12,C 13,H 41) 112.43 -0.000095 0.22 112.65 128. A(H 39,C 13,H 40) 107.29 0.000001 -0.03 107.26 129. A(C 12,C 13,H 40) 109.76 0.000094 -0.13 109.63 130. A(C 12,C 13,H 39) 111.59 -0.000110 0.01 111.59 131. A(H 43,C 14,H 44) 107.66 -0.000036 0.02 107.68 132. A(H 42,C 14,H 44) 108.61 0.000034 0.04 108.65 133. A(C 12,C 14,H 44) 111.40 -0.000059 0.03 111.43 134. A(H 42,C 14,H 43) 107.28 -0.000014 0.02 107.30 135. A(C 12,C 14,H 43) 108.79 -0.000050 -0.07 108.73 136. A(C 12,C 14,H 42) 112.88 0.000119 -0.04 112.84 137. A(C 12,C 15,C 16) 114.91 -0.000133 -0.06 114.86 138. A(C 8,C 15,C 16) 119.11 0.000044 -0.04 119.07 139. A(C 16,C 15,H 45) 107.92 0.000116 0.08 108.00 140. A(C 12,C 15,H 45) 103.97 0.000022 0.04 104.01 141. A(C 8,C 15,H 45) 93.47 -0.000060 0.19 93.66 142. A(C 8,C 15,C 12) 113.65 0.000043 -0.12 113.52 143. A(C 15,C 16,C 17) 116.09 -0.000077 0.09 116.19 144. A(H 46,C 16,H 47) 105.61 0.000060 -0.10 105.51 145. A(C 17,C 16,H 47) 109.13 -0.000227 0.04 109.16 146. A(C 15,C 16,H 47) 108.69 0.000132 -0.07 108.62 147. A(C 17,C 16,H 46) 109.67 0.000051 0.10 109.76 148. A(C 15,C 16,H 46) 107.14 0.000081 -0.08 107.06 149. A(C 16,C 17,C 18) 112.38 0.000009 0.26 112.63 150. A(C 18,C 17,H 49) 108.98 -0.000014 -0.11 108.86 151. A(C 16,C 17,H 49) 110.62 0.000012 -0.08 110.54 152. A(C 18,C 17,H 48) 109.82 -0.000051 -0.09 109.73 153. A(C 16,C 17,H 48) 109.34 -0.000036 0.04 109.38 154. A(H 48,C 17,H 49) 105.48 0.000084 -0.04 105.45 155. A(C 6,C 18,C 17) 110.37 0.000065 0.10 110.46 156. A(C 19,C 18,H 50) 107.95 0.000014 0.01 107.95 157. A(C 17,C 18,H 50) 108.49 -0.000046 0.08 108.57 158. A(C 6,C 18,H 50) 106.28 0.000031 -0.05 106.23 159. A(C 17,C 18,C 19) 111.50 -0.000054 -0.12 111.39 160. A(C 6,C 18,C 19) 112.03 -0.000008 -0.01 112.01 161. A(H 51,C 19,H 52) 105.72 0.000118 -0.01 105.72 162. A(C 18,C 19,H 52) 109.42 -0.000056 -0.01 109.42 163. A(C 2,C 19,H 52) 108.94 -0.000018 -0.03 108.91 164. A(C 18,C 19,H 51) 108.12 0.000016 -0.03 108.10 165. A(C 2,C 19,H 51) 109.45 -0.000060 -0.02 109.42 166. A(C 2,C 19,C 18) 114.80 0.000010 0.09 114.89 167. D(H 22,C 1,C 0,H 21) 0.32 -0.000013 0.00 0.33 168. D(C 2,C 1,C 0,H 21) 178.51 -0.000000 -0.52 177.99 169. D(C 2,C 1,C 0,H 20) -1.07 0.000075 -0.56 -1.64 170. D(H 22,C 1,C 0,H 20) -179.26 0.000062 -0.04 -179.30 171. D(C 4,C 2,C 1,C 0) 48.54 0.000555 -5.66 42.88 172. D(C 3,C 2,C 1,C 0) -73.09 0.000506 -5.71 -78.80 173. D(C 4,C 2,C 1,H 22) -133.23 0.000565 -6.17 -139.40 174. D(C 3,C 2,C 1,H 22) 105.14 0.000517 -6.21 98.92 175. D(C 19,C 2,C 1,C 0) 166.58 0.000591 -5.52 161.06 176. D(H 24,C 3,C 2,C 19) -59.09 0.000007 0.22 -58.87 177. D(H 24,C 3,C 2,C 1) -177.95 -0.000091 0.58 -177.36 178. D(H 24,C 3,C 2,C 4) 60.81 -0.000028 0.30 61.12 179. D(H 23,C 3,C 2,C 19) 61.55 0.000006 0.20 61.75 180. D(H 23,C 3,C 2,C 1) -57.30 -0.000092 0.56 -56.74 181. D(H 23,C 3,C 2,C 4) -178.54 -0.000029 0.28 -178.26 182. D(H 26,C 4,C 2,C 19) 176.16 -0.000079 -0.15 176.00 183. D(H 26,C 4,C 2,C 3) 54.64 0.000035 -0.27 54.37 184. D(H 26,C 4,C 2,C 1) -65.57 0.000056 -0.15 -65.72 185. D(C 5,C 4,C 2,C 3) -66.98 0.000011 -0.10 -67.09 186. D(C 5,C 4,C 2,C 1) 172.80 0.000032 0.02 172.82 187. D(C 5,C 4,C 2,C 19) 54.53 -0.000103 0.01 54.54 188. D(H 28,C 5,C 4,H 27) -173.29 0.000014 0.05 -173.24 189. D(H 28,C 5,C 4,H 26) -57.87 0.000009 0.03 -57.84 190. D(H 28,C 5,C 4,C 2) 64.68 0.000071 0.04 64.71 191. D(C 6,C 5,C 4,H 27) 65.70 0.000066 -0.03 65.67 192. D(C 6,C 5,C 4,H 26) -178.89 0.000061 -0.04 -178.93 193. D(C 6,C 5,C 4,C 2) -56.34 0.000123 -0.04 -56.38 194. D(C 7,C 6,C 5,H 29) 50.93 0.000040 -0.23 50.70 195. D(C 8,C 6,C 5,C 4) 179.25 0.000090 -0.30 178.95 196. D(C 7,C 6,C 5,C 4) -70.29 0.000097 -0.21 -70.49 197. D(C 7,C 6,C 5,H 28) 168.02 0.000097 -0.26 167.76 198. D(C 8,C 6,C 5,H 29) -59.54 0.000033 -0.32 -59.86 199. D(C 8,C 6,C 5,H 28) 57.55 0.000090 -0.35 57.20 200. D(H 31,C 7,C 6,C 8) -41.93 0.000028 -0.91 -42.84 201. D(H 31,C 7,C 6,C 5) -162.27 -0.000098 -0.92 -163.19 202. D(H 30,C 7,C 6,C 18) -43.87 -0.000019 -1.01 -44.88 203. D(H 30,C 7,C 6,C 8) -161.10 -0.000003 -0.87 -161.97 204. D(H 31,C 7,C 6,C 18) 75.30 0.000012 -1.05 74.26 205. D(H 30,C 7,C 6,C 5) 78.55 -0.000129 -0.88 77.67 206. D(C 15,C 8,C 6,C 7) 94.12 0.000207 -0.89 93.24 207. D(C 15,C 8,C 6,C 5) -149.28 0.000189 -0.84 -150.12 208. D(C 9,C 8,C 6,C 18) 158.09 0.000270 -0.88 157.21 209. D(C 9,C 8,C 6,C 7) -84.77 0.000205 -0.82 -85.58 210. D(C 9,C 8,C 6,C 5) 31.83 0.000187 -0.77 31.07 211. D(H 34,C 9,C 8,C 6) 65.20 -0.000562 5.00 70.20 212. D(H 33,C 9,C 8,C 15) 138.04 -0.000440 4.05 142.10 213. D(H 33,C 9,C 8,C 6) -43.03 -0.000437 3.99 -39.04 214. D(C 10,C 9,C 8,C 15) 10.61 -0.000424 4.44 15.05 215. D(C 10,C 9,C 8,C 6) -170.46 -0.000422 4.37 -166.09 216. D(H 35,C 10,C 9,H 33) -31.75 0.000164 -9.29 -41.04 217. D(H 35,C 10,C 9,C 8) 94.74 0.000301 -9.30 85.44 218. D(C 11,C 10,C 9,H 34) 92.01 0.000275 -9.81 82.21 219. D(C 11,C 10,C 9,C 8) -27.56 0.000265 -9.42 -36.99 220. D(H 35,C 10,C 9,H 34) -145.68 0.000311 -9.81 -155.49 221. D(C 11,C 10,C 9,H 33) -154.06 0.000128 -9.41 -163.47 222. D(H 37,C 11,C 10,H 36) 0.72 -0.000006 9.00 9.71 0.26 223. D(H 37,C 11,C 10,H 35) 115.94 -0.000056 9.22 125.16 0.26 224. D(H 37,C 11,C 10,C 9) -122.77 0.000024 9.01 -113.76 0.26 225. D(C 12,C 11,C 10,H 36) 123.65 0.000040 9.35 133.00 0.27 226. D(C 12,C 11,C 10,H 35) -121.13 -0.000010 9.58 -111.55 0.27 227. D(C 12,C 11,C 10,C 9) 0.17 0.000070 9.36 9.53 0.27 228. D(C 13,C 12,C 11,C 10) -80.81 -0.000030 -4.95 -85.76 229. D(C 13,C 12,C 11,H 37) 43.48 0.000009 -4.40 39.09 230. D(C 14,C 12,C 11,H 38) 37.43 -0.000104 -4.12 33.31 231. D(C 14,C 12,C 11,H 37) -76.27 -0.000097 -4.07 -80.34 232. D(C 14,C 12,C 11,C 10) 159.44 -0.000136 -4.63 154.81 233. D(C 13,C 12,C 11,H 38) 157.18 0.000002 -4.44 152.74 234. D(H 40,C 13,C 12,C 15) 172.09 -0.000046 -0.04 172.05 235. D(H 40,C 13,C 12,C 14) 51.83 -0.000095 0.08 51.91 236. D(H 40,C 13,C 12,C 11) -66.61 -0.000040 0.14 -66.46 237. D(H 39,C 13,C 12,C 15) 53.29 -0.000039 0.07 53.36 238. D(H 39,C 13,C 12,C 14) -66.96 -0.000089 0.19 -66.77 239. D(H 39,C 13,C 12,C 11) 174.59 -0.000034 0.26 174.85 240. D(H 43,C 14,C 12,C 15) 169.53 0.000063 0.25 169.78 241. D(H 43,C 14,C 12,C 13) -70.87 -0.000147 0.07 -70.79 242. D(H 43,C 14,C 12,C 11) 49.87 -0.000067 -0.07 49.80 243. D(H 42,C 14,C 12,C 15) -71.52 0.000086 0.20 -71.32 244. D(H 42,C 14,C 12,C 13) 48.09 -0.000125 0.03 48.11 245. D(H 42,C 14,C 12,C 11) 168.83 -0.000044 -0.12 168.71 246. D(C 16,C 15,C 12,C 14) 42.49 0.000150 -0.32 42.17 247. D(C 16,C 15,C 12,C 13) -77.51 0.000104 0.03 -77.48 248. D(C 16,C 15,C 12,C 11) 160.52 0.000119 -0.02 160.50 249. D(C 8,C 15,C 12,C 14) -175.42 0.000108 -0.61 -176.03 250. D(C 8,C 15,C 12,C 13) 64.58 0.000062 -0.26 64.32 251. D(C 8,C 15,C 12,C 11) -57.39 0.000077 -0.31 -57.70 252. D(H 45,C 15,C 8,C 6) 106.45 0.000229 0.25 106.70 253. D(C 16,C 15,C 8,C 9) 172.61 0.000120 -0.02 172.60 254. D(C 16,C 15,C 8,C 6) -6.29 0.000116 0.05 -6.24 255. D(C 12,C 15,C 8,C 9) 32.24 0.000236 0.29 32.53 256. D(C 12,C 15,C 8,C 6) -146.66 0.000233 0.35 -146.31 257. D(H 46,C 16,C 15,H 45) 21.35 -0.000444 1.28 22.64 258. D(H 46,C 16,C 15,C 12) -94.11 -0.000471 1.21 -92.89 259. D(H 46,C 16,C 15,C 8) 126.00 -0.000420 1.56 127.55 260. D(C 17,C 16,C 15,H 45) -101.55 -0.000521 1.15 -100.39 261. D(C 17,C 16,C 15,C 12) 142.99 -0.000547 1.08 144.08 262. D(C 17,C 16,C 15,C 8) 3.10 -0.000497 1.43 4.52 263. D(H 48,C 17,C 16,H 47) -84.80 0.000345 -1.74 -86.54 264. D(H 48,C 17,C 16,H 46) 30.44 0.000317 -1.78 28.66 265. D(H 48,C 17,C 16,C 15) 152.01 0.000409 -1.74 150.27 266. D(C 18,C 17,C 16,H 47) 152.99 0.000429 -1.83 151.16 267. D(C 18,C 17,C 16,H 46) -91.77 0.000401 -1.87 -93.64 268. D(C 18,C 17,C 16,C 15) 29.80 0.000493 -1.83 27.97 269. D(C 19,C 18,C 17,H 49) -61.74 -0.000161 0.95 -60.80 270. D(C 19,C 18,C 17,H 48) 53.34 -0.000097 0.79 54.13 271. D(C 19,C 18,C 17,C 16) 175.28 -0.000172 0.96 176.24 272. D(C 6,C 18,C 17,H 49) 63.44 -0.000163 0.92 64.36 273. D(C 6,C 18,C 17,H 48) 178.52 -0.000099 0.76 179.29 274. D(C 6,C 18,C 17,C 16) -59.54 -0.000175 0.93 -58.60 275. D(C 19,C 18,C 6,C 8) -179.44 -0.000286 0.40 -179.05 276. D(C 19,C 18,C 6,C 7) 70.97 -0.000229 0.35 71.31 277. D(C 19,C 18,C 6,C 5) -50.94 -0.000110 0.24 -50.70 278. D(C 17,C 18,C 6,C 8) 55.67 -0.000258 0.48 56.15 279. D(C 17,C 18,C 6,C 7) -53.92 -0.000200 0.43 -53.49 280. D(C 17,C 18,C 6,C 5) -175.83 -0.000082 0.33 -175.50 281. D(H 51,C 19,C 18,H 50) 59.56 0.000048 -0.16 59.41 282. D(H 51,C 19,C 18,C 17) -59.51 0.000128 -0.19 -59.69 283. D(H 51,C 19,C 18,C 6) 176.24 0.000090 -0.22 176.02 284. D(C 2,C 19,C 18,H 50) -62.93 0.000106 -0.17 -63.09 285. D(C 2,C 19,C 18,C 17) 178.00 0.000186 -0.20 177.81 286. D(C 2,C 19,C 18,C 6) 53.75 0.000148 -0.23 53.52 287. D(H 51,C 19,C 2,C 4) -175.48 0.000020 0.04 -175.45 288. D(H 51,C 19,C 2,C 3) -53.87 0.000049 0.10 -53.78 289. D(H 51,C 19,C 2,C 1) 65.06 0.000041 -0.33 64.73 290. D(C 18,C 19,C 2,C 4) -53.71 0.000003 0.05 -53.67 291. D(C 18,C 19,C 2,C 3) 67.90 0.000031 0.11 68.00 292. D(C 18,C 19,C 2,C 1) -173.17 0.000024 -0.32 -173.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 5.291 %) Internal coordinates : 0.000 s ( 0.161 %) B/P matrices and projection : 0.011 s (40.429 %) Hessian update/contruction : 0.002 s ( 5.823 %) Making the step : 0.010 s (37.014 %) Converting the step to Cartesian: 0.001 s ( 2.535 %) Storing new data : 0.000 s ( 0.154 %) Checking convergence : 0.000 s ( 0.146 %) Final printing : 0.002 s ( 8.444 %) Total time : 0.027 s Time for energy+gradient : 70.221 s Time for complete geometry iter : 70.442 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.550828 -0.198132 -1.597109 C 4.482113 -0.961901 -1.381116 C 3.315111 -0.609738 -0.470836 C 3.740994 -0.877895 0.983161 C 2.904374 0.861655 -0.659983 C 1.629128 1.239600 0.093063 C 0.434141 0.342857 -0.290753 C -0.025858 0.675842 -1.759503 C -0.821597 0.650441 0.428216 C -1.110064 2.031193 0.855914 C -2.240985 2.237281 1.860523 C -3.465244 1.316368 1.693056 C -3.299904 0.161568 0.686960 C -3.631208 0.620696 -0.738814 C -4.272269 -0.951142 1.097642 C -1.822809 -0.375839 0.718033 C -1.634555 -1.791403 0.136015 C -0.331475 -2.040293 -0.628308 C 0.809339 -1.156745 -0.144565 C 2.117591 -1.492640 -0.861487 H 5.665609 0.788775 -1.140222 H 6.363406 -0.536885 -2.241510 H 4.433994 -1.946583 -1.860682 H 4.061862 -1.922987 1.101310 H 2.933759 -0.691463 1.707786 H 4.593291 -0.236998 1.249203 H 3.712248 1.526911 -0.322390 H 2.775710 1.059112 -1.736633 H 1.797859 1.157276 1.179606 H 1.397497 2.293344 -0.118579 H 0.683058 0.195539 -2.446631 H -1.030160 0.303216 -2.003052 H -0.000739 1.760743 -1.925514 H -0.184237 2.502355 1.215871 H -1.303925 2.553810 -0.106612 H -1.809743 2.096479 2.862163 H -2.532822 3.294099 1.823399 H -4.353438 1.894188 1.400181 H -3.705619 0.884397 2.674985 H -3.428281 -0.170872 -1.476886 H -4.700469 0.865579 -0.808756 H -3.073162 1.522321 -1.034316 H -4.372142 -1.732763 0.334034 H -5.268884 -0.511458 1.247681 H -3.968395 -1.421306 2.044813 H -1.570034 -0.414361 1.818021 H -1.714129 -2.497569 0.973788 H -2.485063 -2.016417 -0.519380 H -0.048393 -3.097419 -0.531504 H -0.478160 -1.873663 -1.706260 H 0.957840 -1.334142 0.936014 H 2.358596 -2.548519 -0.657118 H 1.965415 -1.426513 -1.952918 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.489544 -0.374416 -3.018099 1 C 6.0000 0 12.011 8.469966 -1.817729 -2.609931 2 C 6.0000 0 12.011 6.264652 -1.152237 -0.889751 3 C 6.0000 0 12.011 7.069453 -1.658982 1.857905 4 C 6.0000 0 12.011 5.488472 1.628293 -1.247187 5 C 6.0000 0 12.011 3.078606 2.342504 0.175863 6 C 6.0000 0 12.011 0.820407 0.647906 -0.549443 7 C 6.0000 0 12.011 -0.048865 1.277156 -3.324979 8 C 6.0000 0 12.011 -1.552594 1.229155 0.809210 9 C 6.0000 0 12.011 -2.097716 3.838399 1.617443 10 C 6.0000 0 12.011 -4.234848 4.227848 3.515879 11 C 6.0000 0 12.011 -6.548362 2.487575 3.199413 12 C 6.0000 0 12.011 -6.235916 0.305319 1.298166 13 C 6.0000 0 12.011 -6.861989 1.172946 -1.396156 14 C 6.0000 0 12.011 -8.073418 -1.797397 2.074244 15 C 6.0000 0 12.011 -3.444610 -0.710233 1.356886 16 C 6.0000 0 12.011 -3.088861 -3.385261 0.257031 17 C 6.0000 0 12.011 -0.626397 -3.855594 -1.187330 18 C 6.0000 0 12.011 1.529429 -2.185931 -0.273189 19 C 6.0000 0 12.011 4.001666 -2.820681 -1.627974 20 H 1.0000 0 1.008 10.706450 1.490569 -2.154708 21 H 1.0000 0 1.008 12.025095 -1.014565 -4.235840 22 H 1.0000 0 1.008 8.379034 -3.678510 -3.516180 23 H 1.0000 0 1.008 7.675806 -3.633918 2.081175 24 H 1.0000 0 1.008 5.544001 -1.306675 3.227248 25 H 1.0000 0 1.008 8.680062 -0.447861 2.360651 26 H 1.0000 0 1.008 7.015132 2.885443 -0.609229 27 H 1.0000 0 1.008 5.245331 2.001431 -3.281761 28 H 1.0000 0 1.008 3.397462 2.186935 2.229132 29 H 1.0000 0 1.008 2.640887 4.333792 -0.224081 30 H 1.0000 0 1.008 1.290793 0.369515 -4.623463 31 H 1.0000 0 1.008 -1.946720 0.572995 -3.785219 32 H 1.0000 0 1.008 -0.001396 3.327321 -3.638695 33 H 1.0000 0 1.008 -0.348157 4.728766 2.297664 34 H 1.0000 0 1.008 -2.464062 4.826001 -0.201467 35 H 1.0000 0 1.008 -3.419918 3.961771 5.408704 36 H 1.0000 0 1.008 -4.786339 6.224944 3.445725 37 H 1.0000 0 1.008 -8.226805 3.579497 2.645958 38 H 1.0000 0 1.008 -7.002606 1.671268 5.054989 39 H 1.0000 0 1.008 -6.478511 -0.322901 -2.790910 40 H 1.0000 0 1.008 -8.882600 1.635708 -1.528327 41 H 1.0000 0 1.008 -5.807434 2.876770 -1.954573 42 H 1.0000 0 1.008 -8.262151 -3.274448 0.631232 43 H 1.0000 0 1.008 -9.956747 -0.966516 2.357775 44 H 1.0000 0 1.008 -7.499180 -2.685878 3.864136 45 H 1.0000 0 1.008 -2.966935 -0.783028 3.435561 46 H 1.0000 0 1.008 -3.239234 -4.719721 1.840192 47 H 1.0000 0 1.008 -4.696088 -3.810475 -0.981486 48 H 1.0000 0 1.008 -0.091450 -5.853273 -1.004396 49 H 1.0000 0 1.008 -0.903591 -3.540711 -3.224363 50 H 1.0000 0 1.008 1.810055 -2.521163 1.768810 51 H 1.0000 0 1.008 4.457101 -4.816003 -1.241773 52 H 1.0000 0 1.008 3.714097 -2.695718 -3.690481 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331219841120 0.00000000 0.00000000 C 2 1 0 1.521355230069 125.45699507 0.00000000 C 3 2 1 1.538633221419 108.22545068 281.20322804 C 3 2 1 1.539311233357 110.63574594 42.88087954 C 5 3 2 1.528454448307 113.48127874 172.81806464 C 6 5 3 1.542548543787 112.33425704 303.62668794 C 7 6 5 1.574708200219 109.59968234 289.50829095 C 7 6 5 1.479324579383 114.56943473 178.95055723 C 9 7 6 1.473979549161 120.12718215 31.05584797 C 10 9 7 1.526661491729 117.54019375 193.84402389 C 11 10 9 1.541082254006 115.86873132 323.04729431 C 12 11 10 1.540496410425 115.70051731 9.49179388 C 13 12 11 1.534077107599 111.06694504 274.24023101 C 13 12 11 1.533712847388 107.51346392 154.81118922 C 9 7 6 1.462760883747 122.10219565 209.90154134 C 16 9 7 1.542078255215 119.05875025 353.73097286 C 17 16 9 1.531062648804 116.20204718 4.52017151 C 18 17 16 1.521880454528 112.63958652 27.97363945 C 19 18 17 1.529157857977 111.39333714 176.22464899 H 1 2 3 1.093575363073 122.29294728 358.36134995 H 1 2 3 1.091003963092 121.03906971 177.99271035 H 2 1 3 1.096311718323 118.65788087 182.33552181 H 4 3 2 1.099605064109 110.36188153 303.25996317 H 4 3 2 1.100666074572 112.93057377 182.63670104 H 4 3 2 1.099062737859 109.98434607 61.79220072 H 5 3 2 1.099633263529 110.15293504 294.27920385 H 5 3 2 1.102142800947 108.81040669 50.19460206 H 6 5 3 1.102643579667 109.83760250 64.71551935 H 6 5 3 1.099464399658 108.53749491 181.46164770 H 8 7 6 1.097905977656 107.61472786 77.67373406 H 8 7 6 1.098539042239 113.71048731 196.80713103 H 8 7 6 1.097816065581 110.07992595 319.19813885 H 10 9 7 1.099417184018 109.36882440 320.88181835 H 10 9 7 1.112279611382 102.89436999 70.10265894 H 11 10 9 1.099580836037 106.95494307 85.45419048 H 11 10 9 1.097000894660 107.74910056 197.87216649 H 12 11 10 1.099336989108 110.89744551 246.25264489 H 12 11 10 1.099346916986 108.14648632 130.98612915 H 14 13 12 1.101140595006 111.59319355 174.82252755 H 14 13 12 1.099171813278 109.62746719 293.50890488 H 14 13 12 1.100756624397 112.65361486 52.62721242 H 15 13 12 1.097271854104 112.83989330 168.72405007 H 15 13 12 1.099579139449 108.72714872 49.81569560 H 15 13 12 1.100238538191 111.43481578 291.28448082 H 16 9 7 1.129314531956 93.65295718 106.66528829 H 17 16 9 1.098574295977 107.06156879 127.53865814 H 17 16 9 1.097058286091 108.60938129 241.03494923 H 18 17 16 1.098645566266 109.37363400 150.26659184 H 18 17 16 1.100573424469 110.54259123 265.94057565 H 19 18 17 1.105067477685 108.56318310 57.49014867 H 20 19 18 1.102148471423 108.09438957 300.30695500 H 20 19 18 1.103971491512 109.41578326 54.97029994 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515640923759 0.00000000 0.00000000 C 2 1 0 2.874944737238 125.45699507 0.00000000 C 3 2 1 2.907595409036 108.22545068 281.20322804 C 3 2 1 2.908876665914 110.63574594 42.88087954 C 5 3 2 2.888360315474 113.48127874 172.81806464 C 6 5 3 2.914994296036 112.33425704 303.62668794 C 7 6 5 2.975767239253 109.59968234 289.50829095 C 7 6 5 2.795518318213 114.56943473 178.95055723 C 9 7 6 2.785417674916 120.12718215 31.05584797 C 10 9 7 2.884972118572 117.54019375 193.84402389 C 11 10 9 2.912223409917 115.86873132 323.04729431 C 12 11 10 2.911116325993 115.70051731 9.49179388 C 13 12 11 2.898985601681 111.06694504 274.24023101 C 13 12 11 2.898297249640 107.51346392 154.81118922 C 9 7 6 2.764217469694 122.10219565 209.90154134 C 16 9 7 2.914105579432 119.05875025 353.73097286 C 17 16 9 2.893289100116 116.20204718 4.52017151 C 18 17 16 2.875937267625 112.63958652 27.97363945 C 19 18 17 2.889689567110 111.39333714 176.22464899 H 1 2 3 2.066557943011 122.29294728 358.36134995 H 1 2 3 2.061698701266 121.03906971 177.99271035 H 2 1 3 2.071728905039 118.65788087 182.33552181 H 4 3 2 2.077952426639 110.36188153 303.25996317 H 4 3 2 2.079957445839 112.93057377 182.63670104 H 4 3 2 2.076927578551 109.98434607 61.79220072 H 5 3 2 2.078005715820 110.15293504 294.27920385 H 5 3 2 2.082748054263 108.81040669 50.19460206 H 6 5 3 2.083694388897 109.83760250 64.71551935 H 6 5 3 2.077686609349 108.53749491 181.46164770 H 8 7 6 2.074741618566 107.61472786 77.67373406 H 8 7 6 2.075937937252 113.71048731 196.80713103 H 8 7 6 2.074571709367 110.07992595 319.19813885 H 10 9 7 2.077597384721 109.36882440 320.88181835 H 10 9 7 2.101903849856 102.89436999 70.10265894 H 11 10 9 2.077906642218 106.95494307 85.45419048 H 11 10 9 2.073031259574 107.74910056 197.87216649 H 12 11 10 2.077445838304 110.89744551 246.25264489 H 12 11 10 2.077464599274 108.14648632 130.98612915 H 14 13 12 2.080854159504 111.59319355 174.82252755 H 14 13 12 2.077133701221 109.62746719 293.50890488 H 14 13 12 2.080128560209 112.65361486 52.62721242 H 15 13 12 2.073543298716 112.83989330 168.72405007 H 15 13 12 2.077903436132 108.72714872 49.81569560 H 15 13 12 2.079149519167 111.43481578 291.28448082 H 16 9 7 2.134095184455 93.65295718 106.66528829 H 17 16 9 2.076004557162 107.06156879 127.53865814 H 17 16 9 2.073139713661 108.60938129 241.03494923 H 18 17 16 2.076139238490 109.37363400 150.26659184 H 18 17 16 2.079782362518 110.54259123 265.94057565 H 19 18 17 2.088274892328 108.56318310 57.49014867 H 20 19 18 2.082758769909 108.09438957 300.30695500 H 20 19 18 2.086203778614 109.41578326 54.97029994 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19238 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43732 la=0 lb=0: 6664 shell pairs la=1 lb=0: 7365 shell pairs la=1 lb=1: 2051 shell pairs la=2 lb=0: 1961 shell pairs la=2 lb=1: 1054 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1740.155399481136 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.042e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554375 Total number of batches ... 8682 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57786 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124986 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242997 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4585 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7547119088424097 0.00e+00 1.98e-04 1.02e-02 4.33e-02 0.700 5.3 2 -780.7582084574089549 -3.50e-03 1.78e-04 9.34e-03 3.51e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7611302664247432 -2.92e-03 1.58e-04 8.53e-03 2.74e-02 0.700 2.3 4 -780.7634286657087159 -2.30e-03 4.15e-04 2.21e-02 2.02e-02 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7699169662248551 -6.49e-03 3.92e-05 1.43e-03 1.96e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7699631451926052 -4.62e-05 2.39e-05 8.30e-04 4.40e-04 5.3 7 -780.7699742971219621 -1.12e-05 1.13e-05 4.11e-04 1.45e-04 3.2 8 -780.7699755937399004 -1.30e-06 3.13e-06 1.38e-04 1.93e-05 3.0 9 -780.7699756167755822 -2.30e-08 1.44e-06 5.86e-05 1.95e-05 2.6 10 -780.7699756629183412 -4.61e-08 2.67e-07 1.28e-05 3.59e-06 2.4 11 -780.7699756580366284 4.88e-09 1.33e-07 7.16e-06 4.31e-06 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.060 sec) Old exchange energy : -62.120368645 Eh New exchange energy : -62.120329674 Eh Exchange energy change after final integration : 0.000038971 Eh Total energy after final integration : -780.769936687 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76993668734633 Eh -21245.83009 eV Components: Nuclear Repulsion : 1740.15539948113587 Eh 47352.03575 eV Electronic Energy : -2520.92537513917250 Eh -68597.86691 eV One Electron Energy: -4489.45114491242748 Eh -122164.17636 eV Two Electron Energy: 1968.52576977325521 Eh 53566.30945 eV Virial components: Potential Energy : -1551.94533941042528 Eh -42230.57965 eV Kinetic Energy : 771.17540272307883 Eh 20984.74955 eV Virial Ratio : 2.01244144189556 DFT components: N(Alpha) : 75.999968037081 electrons N(Beta) : 75.999968037081 electrons N(Total) : 151.999936074162 electrons E(XC) : -58.010219633486 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8817e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.1612e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3263e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9645e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.3131e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4191e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1770, -0.0242, 0.0015) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.769936687346 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.0 sec) XC gradient ... done ( 5.3 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000394881 -0.000406675 0.000724304 2 C : -0.000153426 -0.000045476 -0.000696031 3 C : 0.000181243 -0.000353084 0.000520990 4 C : 0.000197387 0.000400921 0.000077221 5 C : -0.000385584 -0.000043681 -0.000376874 6 C : 0.000054092 -0.000022789 -0.000015806 7 C : -0.000537826 0.000203722 -0.000869594 8 C : 0.000338813 -0.000111622 -0.000151005 9 C : 0.000517116 -0.000078420 0.000857498 10 C : -0.000917723 -0.001066420 0.000079518 11 C : 0.000455209 -0.000025874 -0.000396680 12 C : -0.000173604 -0.000757113 -0.000320793 13 C : -0.000219790 0.000361423 -0.000582889 14 C : 0.000081766 0.000019463 -0.000003531 15 C : -0.000136133 0.000038216 -0.000127658 16 C : 0.000260204 0.000119599 -0.000058581 17 C : -0.000430217 -0.000428828 0.000505669 18 C : -0.000053664 0.000600361 -0.000202445 19 C : 0.000133071 -0.000074951 0.000152553 20 C : 0.000107743 -0.000140448 0.000219176 21 H : 0.000059433 0.000017807 0.000142475 22 H : -0.000020554 0.000006560 0.000035074 23 H : -0.000255373 0.000350517 -0.000666107 24 H : -0.000037332 -0.000005829 0.000005710 25 H : -0.000042229 0.000059407 0.000029706 26 H : 0.000060164 0.000002678 -0.000071931 27 H : -0.000120004 0.000045136 -0.000000690 28 H : -0.000016493 -0.000006437 0.000030736 29 H : 0.000043325 -0.000056787 0.000049654 30 H : 0.000022404 -0.000008232 -0.000029899 31 H : -0.000009301 0.000026204 -0.000034947 32 H : 0.000081363 0.000009062 0.000037039 33 H : 0.000024690 -0.000003324 0.000027255 34 H : -0.000323106 -0.000158277 0.000468009 35 H : 0.000657305 0.000549761 -0.000174527 36 H : -0.000026132 0.001098428 0.000037158 37 H : 0.000439106 0.000019309 -0.000018650 38 H : -0.000378294 -0.000299736 0.000572814 39 H : 0.000110774 0.000023366 -0.000137017 40 H : 0.000088109 -0.000009684 -0.000028174 41 H : 0.000006414 -0.000082280 -0.000034549 42 H : 0.000003257 0.000071134 0.000074439 43 H : -0.000088808 0.000068321 -0.000015807 44 H : 0.000008326 0.000036897 0.000080812 45 H : 0.000023835 0.000013246 0.000013050 46 H : -0.000511257 0.000069883 0.000220407 47 H : 0.000808552 0.000273335 0.000356550 48 H : 0.000039247 -0.000384865 0.000161132 49 H : -0.000223527 -0.000110898 -0.000487505 50 H : -0.000098951 0.000146972 0.000003123 51 H : 0.000015496 0.000038112 0.000029498 52 H : -0.000030044 -0.000015634 0.000005056 53 H : -0.000023955 0.000027525 -0.000014935 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0006031592 0.0004782019 -0.0004507309 Norm of the Cartesian gradient ... 0.0038658026 RMS gradient ... 0.0003065781 MAX gradient ... 0.0010984278 ------- TIMINGS ------- Total SCF gradient time .... 21.125 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.146 sec ( 0.7%) RI-J Coulomb gradient .... 0.632 sec ( 3.0%) COSX gradient .... 15.008 sec ( 71.0%) XC gradient .... 5.337 sec ( 25.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.769936687 Eh Current gradient norm .... 0.003865803 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002137988 -0.001450579 -0.000067500 0.001229521 0.003617912 WARNING! Eigenvalue 3 too small, replaced by -0.000100000 Hessian has 3 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00213799 and components: 1. -0.00005581 2. 0.00425624 3. -0.00427177 4. 0.00511931 5. 0.00043793 6. 0.00132658 7. -0.00011176 8. 0.00292753 9. 0.00012331 10. -0.00097520 11. 0.00131382 12. -0.00211751 13. -0.00097790 14. 0.00013771 15. 0.00015979 16. 0.00364199 17. 0.00109782 18. -0.00210178 19. -0.00026500 20. 0.00104024 21. 0.00039287 22. -0.00087916 23. 0.00102169 24. 0.00001942 25. -0.00045623 26. -0.00083148 27. -0.00104162 28. -0.00036882 29. 0.00075067 30. 0.00058880 31. -0.00019395 32. 0.00011020 33. -0.00027661 34. -0.00054921 35. 0.00016736 36. -0.00078075 37. 0.00147615 38. -0.00009924 39. -0.00000975 40. -0.00009450 41. -0.00003349 42. 0.00033374 43. 0.00000120 44. 0.00045178 45. -0.00014561 46. 0.00003471 47. -0.00010159 48. -0.00087727 49. 0.00026515 50. -0.00056364 51. 0.00010733 52. 0.00016639 53. -0.00007184 54. -0.00023005 55. -0.00008996 56. -0.00203282 57. 0.00075367 58. 0.00129926 59. -0.00940503 60. 0.01048914 61. -0.00058610 62. -0.00032724 63. -0.02807863 64. -0.00342012 65. -0.00160525 66. 0.00828908 67. 0.02476721 68. 0.00334233 69. -0.00315089 70. -0.00207106 71. 0.01105191 72. 0.00107649 73. -0.01036833 74. -0.00241592 75. -0.00320201 76. 0.01294638 77. -0.01081550 78. 0.00167666 79. 0.00140639 80. -0.00017014 81. -0.00199061 82. 0.00094175 83. 0.00058939 84. -0.00021978 85. 0.00095814 86. -0.00063482 87. -0.00056215 88. 0.00117475 89. 0.00384903 90. -0.00064779 91. -0.00311738 92. -0.00013904 93. -0.00156284 94. -0.00094040 95. 0.00144825 96. 0.00128334 97. -0.00010892 98. -0.00348256 99. 0.00264184 100. 0.00082286 101. 0.00789450 102. 0.00380162 103. -0.00370476 104. -0.00700922 105. -0.00541212 106. 0.00380424 107. 0.00396424 108. -0.00321341 109. 0.00115559 110. -0.00234135 111. -0.00010080 112. -0.00020057 113. 0.00078054 114. -0.00104813 115. -0.00175576 116. -0.00063859 117. 0.00051052 118. 0.00190794 119. -0.00134432 120. 0.00168761 121. 0.00111719 122. 0.00041786 123. -0.00238885 124. 0.00051908 125. 0.00117537 126. 0.00072035 127. -0.00124588 128. 0.00039628 129. 0.00068593 130. -0.00155622 131. 0.00026640 132. 0.00004283 133. 0.00083344 134. -0.00076731 135. -0.00085938 136. 0.00041792 137. 0.00325468 138. -0.00003055 139. 0.00185661 140. -0.00488125 141. 0.00318903 142. -0.00363979 143. -0.00125968 144. 0.00127387 145. 0.00011689 146. 0.00289325 147. -0.00347889 148. 0.00072444 149. -0.00427164 150. 0.00245584 151. 0.00195951 152. 0.00154553 153. -0.00157621 154. 0.00026141 155. -0.00275515 156. 0.00024456 157. -0.00199670 158. 0.00070725 159. 0.00232360 160. 0.00137952 161. 0.00005971 162. -0.00242147 163. 0.00035588 164. 0.00189249 165. 0.00244441 166. -0.00213030 167. -0.00515012 168. 0.05096109 169. 0.04826103 170. -0.00785018 171. 0.41701633 172. 0.41928179 173. 0.47180649 174. 0.47407194 175. 0.40387762 176. -0.01019109 177. -0.03362741 178. -0.01465910 179. -0.00951508 180. -0.03295140 181. -0.01398309 182. 0.01327224 183. 0.01874177 184. 0.00639226 185. 0.00882173 186. -0.00352779 187. 0.00335219 188. 0.00209187 189. 0.00413605 190. 0.00089444 191. 0.00232221 192. 0.00436639 193. 0.00112478 194. -0.00127327 195. -0.00341310 196. -0.00097429 197. -0.00011141 198. -0.00371209 199. -0.00255023 200. 0.00938404 201. 0.00941179 202. 0.00986403 203. 0.00880043 204. 0.01044764 205. 0.00882818 206. 0.00422916 207. 0.00258403 208. 0.01278560 209. 0.01389180 210. 0.01224667 211. -0.00777425 212. 0.00668282 213. -0.00256796 214. 0.00392038 215. -0.00533040 216. -0.00792691 217. -0.00068944 218. -0.00465236 219. -0.00305006 220. -0.00229173 221. -0.01028753 222. -0.00789120 223. -0.01133305 224. -0.00881771 225. -0.00491898 226. -0.00836083 227. -0.00584549 228. 0.01311784 229. 0.01670397 230. 0.01407474 231. 0.01592562 232. 0.01233948 233. 0.01485309 234. -0.00176195 235. -0.00369910 236. -0.00338679 237. -0.00171999 238. -0.00365713 239. -0.00334483 240. -0.01173629 241. -0.01021552 242. -0.00867565 243. -0.01301243 244. -0.01149166 245. -0.00995179 246. -0.01048018 247. -0.01204062 248. -0.01290101 249. -0.01133035 250. -0.01289080 251. -0.01375118 252. 0.01983878 253. 0.00578400 254. 0.01560138 255. 0.00542620 256. 0.01524358 257. -0.04618522 258. -0.04324166 259. -0.04098783 260. -0.04135954 261. -0.03841598 262. -0.03616215 263. 0.03813394 264. 0.03780531 265. 0.03510314 266. 0.04022586 267. 0.03989722 268. 0.03719505 269. -0.02004755 270. -0.01753894 271. -0.02143790 272. -0.01870173 273. -0.01619312 274. -0.02009208 275. -0.00018872 276. -0.00414956 277. -0.00057896 278. -0.00212862 279. -0.00608946 280. -0.00251886 281. 0.00449795 282. 0.00539881 283. 0.00626281 284. 0.00138534 285. 0.00228620 286. 0.00315020 287. -0.00586671 288. -0.00939864 289. 0.02396905 290. -0.00307399 291. -0.00660592 292. 0.02676177 Lambda that maximizes along the TS mode: 0.00120387 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015909 step = -0.05129149 In cycle 2: lambdaN = -0.00021794 step = 0.00005884 In cycle 3: lambdaN = -0.00033435 step = 0.00011641 In cycle 4: lambdaN = -0.00055855 step = 0.00022421 In cycle 5: lambdaN = -0.00094975 step = 0.00039119 In cycle 6: lambdaN = -0.00141966 step = 0.00046991 In cycle 7: lambdaN = -0.00140134 step = -0.00001832 In cycle 8: lambdaN = -0.00138537 step = -0.00001596 In cycle 9: lambdaN = -0.00137941 step = -0.00000596 In cycle 10: lambdaN = -0.00137891 step = -0.00000050 In cycle 11: lambdaN = -0.00137891 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0514 fct2 99990.0515 fct3 0.0000 lambda1 -0.0515 lambda2 -99990.0515 Using lambda anyway Hessian diagonal increased by 0.0017 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00048741 and components: 1. -0.00005581 2. 0.00425624 3. -0.00427177 4. 0.00511931 5. 0.00043793 6. 0.00132658 7. -0.00011176 8. 0.00292753 9. 0.00012331 10. -0.00097520 11. 0.00131382 12. -0.00211751 13. -0.00097790 14. 0.00013771 15. 0.00015979 16. 0.00364199 17. 0.00109782 18. -0.00210178 19. -0.00026500 20. 0.00104024 21. 0.00039287 22. -0.00087916 23. 0.00102169 24. 0.00001942 25. -0.00045623 26. -0.00083148 27. -0.00104162 28. -0.00036882 29. 0.00075067 30. 0.00058880 31. -0.00019395 32. 0.00011020 33. -0.00027661 34. -0.00054921 35. 0.00016736 36. -0.00078075 37. 0.00147615 38. -0.00009924 39. -0.00000975 40. -0.00009450 41. -0.00003349 42. 0.00033374 43. 0.00000120 44. 0.00045178 45. -0.00014561 46. 0.00003471 47. -0.00010159 48. -0.00087727 49. 0.00026515 50. -0.00056364 51. 0.00010733 52. 0.00016639 53. -0.00007184 54. -0.00023005 55. -0.00008996 56. -0.00203282 57. 0.00075367 58. 0.00129926 59. -0.00940503 60. 0.01048914 61. -0.00058610 62. -0.00032724 63. -0.02807863 64. -0.00342012 65. -0.00160525 66. 0.00828908 67. 0.02476721 68. 0.00334233 69. -0.00315089 70. -0.00207106 71. 0.01105191 72. 0.00107649 73. -0.01036833 74. -0.00241592 75. -0.00320201 76. 0.01294638 77. -0.01081550 78. 0.00167666 79. 0.00140639 80. -0.00017014 81. -0.00199061 82. 0.00094175 83. 0.00058939 84. -0.00021978 85. 0.00095814 86. -0.00063482 87. -0.00056215 88. 0.00117475 89. 0.00384903 90. -0.00064779 91. -0.00311738 92. -0.00013904 93. -0.00156284 94. -0.00094040 95. 0.00144825 96. 0.00128334 97. -0.00010892 98. -0.00348256 99. 0.00264184 100. 0.00082286 101. 0.00789450 102. 0.00380162 103. -0.00370476 104. -0.00700922 105. -0.00541212 106. 0.00380424 107. 0.00396424 108. -0.00321341 109. 0.00115559 110. -0.00234135 111. -0.00010080 112. -0.00020057 113. 0.00078054 114. -0.00104813 115. -0.00175576 116. -0.00063859 117. 0.00051052 118. 0.00190794 119. -0.00134432 120. 0.00168761 121. 0.00111719 122. 0.00041786 123. -0.00238885 124. 0.00051908 125. 0.00117537 126. 0.00072035 127. -0.00124588 128. 0.00039628 129. 0.00068593 130. -0.00155622 131. 0.00026640 132. 0.00004283 133. 0.00083344 134. -0.00076731 135. -0.00085938 136. 0.00041792 137. 0.00325468 138. -0.00003055 139. 0.00185661 140. -0.00488125 141. 0.00318903 142. -0.00363979 143. -0.00125968 144. 0.00127387 145. 0.00011689 146. 0.00289325 147. -0.00347889 148. 0.00072444 149. -0.00427164 150. 0.00245584 151. 0.00195951 152. 0.00154553 153. -0.00157621 154. 0.00026141 155. -0.00275515 156. 0.00024456 157. -0.00199670 158. 0.00070725 159. 0.00232360 160. 0.00137952 161. 0.00005971 162. -0.00242147 163. 0.00035588 164. 0.00189249 165. 0.00244441 166. -0.00213030 167. -0.00515012 168. 0.05096109 169. 0.04826103 170. -0.00785018 171. 0.41701633 172. 0.41928179 173. 0.47180649 174. 0.47407194 175. 0.40387762 176. -0.01019109 177. -0.03362741 178. -0.01465910 179. -0.00951508 180. -0.03295140 181. -0.01398309 182. 0.01327224 183. 0.01874177 184. 0.00639226 185. 0.00882173 186. -0.00352779 187. 0.00335219 188. 0.00209187 189. 0.00413605 190. 0.00089444 191. 0.00232221 192. 0.00436639 193. 0.00112478 194. -0.00127327 195. -0.00341310 196. -0.00097429 197. -0.00011141 198. -0.00371209 199. -0.00255023 200. 0.00938404 201. 0.00941179 202. 0.00986403 203. 0.00880043 204. 0.01044764 205. 0.00882818 206. 0.00422916 207. 0.00258403 208. 0.01278560 209. 0.01389180 210. 0.01224667 211. -0.00777425 212. 0.00668282 213. -0.00256796 214. 0.00392038 215. -0.00533040 216. -0.00792691 217. -0.00068944 218. -0.00465236 219. -0.00305006 220. -0.00229173 221. -0.01028753 222. -0.00789120 223. -0.01133305 224. -0.00881771 225. -0.00491898 226. -0.00836083 227. -0.00584549 228. 0.01311784 229. 0.01670397 230. 0.01407474 231. 0.01592562 232. 0.01233948 233. 0.01485309 234. -0.00176195 235. -0.00369910 236. -0.00338679 237. -0.00171999 238. -0.00365713 239. -0.00334483 240. -0.01173629 241. -0.01021552 242. -0.00867565 243. -0.01301243 244. -0.01149166 245. -0.00995179 246. -0.01048018 247. -0.01204062 248. -0.01290101 249. -0.01133035 250. -0.01289080 251. -0.01375118 252. 0.01983878 253. 0.00578400 254. 0.01560138 255. 0.00542620 256. 0.01524358 257. -0.04618522 258. -0.04324166 259. -0.04098783 260. -0.04135954 261. -0.03841598 262. -0.03616215 263. 0.03813394 264. 0.03780531 265. 0.03510314 266. 0.04022586 267. 0.03989722 268. 0.03719505 269. -0.02004755 270. -0.01753894 271. -0.02143790 272. -0.01870173 273. -0.01619312 274. -0.02009208 275. -0.00018872 276. -0.00414956 277. -0.00057896 278. -0.00212862 279. -0.00608946 280. -0.00251886 281. 0.00449795 282. 0.00539881 283. 0.00626281 284. 0.00138534 285. 0.00228620 286. 0.00315020 287. -0.00586671 288. -0.00939864 289. 0.02396905 290. -0.00307399 291. -0.00660592 292. 0.02676177 Lambda that maximizes along the TS mode: 0.00177682 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00056955 step = 0.00056955 In cycle 2: lambdaN = -0.00116711 step = 0.00059756 In cycle 3: lambdaN = -0.00125663 step = 0.00008951 In cycle 4: lambdaN = -0.00125767 step = 0.00000104 In cycle 5: lambdaN = -0.00125767 step = 0.00000000 Lambda that minimizes along all other modes: -0.00125767 Calculated stepsize too large ( 0.8932 > 0.7000). Scaled with 0.7837. The final length of the internal step .... 0.7000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0409644015 Transforming coordinates: Iter 0: RMS(Cart)= 0.1062373648 RMS(Int)= 0.3692079651 Iter 5: RMS(Cart)= 0.0000184892 RMS(Int)= 0.0000089529 done Storing new coordinates .... done The predicted energy change is .... 0.770486489 Previously predicted energy change .... 0.011115818 Actually observed energy change .... -0.001106644 Ratio of predicted to observed change .... 0.099555764 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011066437 0.0000050000 NO RMS gradient 0.0001995633 0.0001000000 NO MAX gradient 0.0008335073 0.0003000000 NO RMS step 0.0409644015 0.0020000000 NO MAX step 0.2351009546 0.0040000000 NO ........................................................ Max(Bonds) 0.0030 Max(Angles) 1.24 Max(Dihed) 13.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000011 -0.0001 1.3311 2. B(C 2,C 1) 1.5214 0.000307 0.0006 1.5220 3. B(C 3,C 2) 1.5386 0.000011 -0.0021 1.5365 4. B(C 4,C 2) 1.5393 0.000157 0.0013 1.5407 5. B(C 5,C 4) 1.5285 -0.000049 -0.0001 1.5283 6. B(C 6,C 5) 1.5425 0.000000 -0.0005 1.5421 7. B(C 7,C 6) 1.5747 -0.000033 0.0007 1.5754 8. B(C 8,C 6) 1.4793 0.000358 -0.0014 1.4779 9. B(C 9,C 8) 1.4740 -0.000299 0.0018 1.4757 10. B(C 10,C 9) 1.5267 -0.000486 -0.0008 1.5258 11. B(C 11,C 10) 1.5411 0.000834 -0.0014 1.5397 12. B(C 12,C 11) 1.5405 -0.000140 0.0015 1.5420 13. B(C 13,C 12) 1.5341 -0.000043 0.0007 1.5348 14. B(C 14,C 12) 1.5337 -0.000001 -0.0001 1.5336 15. B(C 15,C 8) 1.4628 0.000007 -0.0010 1.4618 16. B(C 15,C 12) 1.5721 0.000285 -0.0030 1.5691 17. B(C 16,C 15) 1.5421 0.000013 -0.0003 1.5418 18. B(C 17,C 16) 1.5311 0.000042 0.0010 1.5321 19. B(C 18,C 17) 1.5219 -0.000007 0.0000 1.5219 20. B(C 18,C 6) 1.5527 -0.000124 0.0012 1.5539 21. B(C 19,C 18) 1.5292 0.000010 0.0005 1.5296 22. B(C 19,C 2) 1.5382 -0.000094 -0.0005 1.5377 23. B(H 20,C 0) 1.0936 0.000086 0.0000 1.0936 24. B(H 21,C 0) 1.0910 -0.000040 0.0001 1.0911 25. B(H 22,C 1) 1.0963 -0.000015 0.0000 1.0963 26. B(H 23,C 3) 1.0996 -0.000004 -0.0003 1.0993 27. B(H 24,C 3) 1.1007 0.000061 -0.0005 1.1001 28. B(H 25,C 3) 1.0991 0.000030 -0.0002 1.0989 29. B(H 26,C 4) 1.0996 -0.000059 0.0004 1.1000 30. B(H 27,C 4) 1.1021 -0.000032 0.0005 1.1026 31. B(H 28,C 5) 1.1026 0.000062 -0.0002 1.1025 32. B(H 29,C 5) 1.0995 -0.000007 0.0000 1.0995 33. B(H 30,C 7) 1.0979 0.000003 0.0003 1.0982 34. B(H 31,C 7) 1.0985 -0.000087 0.0005 1.0990 35. B(H 32,C 7) 1.0978 -0.000004 -0.0000 1.0978 36. B(H 33,C 9) 1.0994 -0.000187 -0.0019 1.0975 37. B(H 34,C 9) 1.1123 0.000292 0.0010 1.1133 38. B(H 35,C 10) 1.0996 -0.000115 0.0006 1.1002 39. B(H 36,C 10) 1.0970 -0.000100 -0.0000 1.0970 40. B(H 37,C 11) 1.0993 -0.000005 0.0000 1.0993 41. B(H 38,C 11) 1.0993 -0.000154 -0.0001 1.0993 42. B(H 39,C 13) 1.1011 0.000042 -0.0002 1.1009 43. B(H 40,C 13) 1.0992 -0.000022 0.0000 1.0992 44. B(H 41,C 13) 1.1008 0.000041 -0.0002 1.1006 45. B(H 42,C 14) 1.0973 -0.000025 0.0000 1.0973 46. B(H 43,C 14) 1.0996 0.000017 0.0000 1.0996 47. B(H 44,C 14) 1.1002 0.000010 0.0000 1.1003 48. B(H 45,C 15) 1.1293 0.000096 0.0018 1.1311 49. B(H 46,C 16) 1.0986 0.000035 -0.0002 1.0984 50. B(H 47,C 16) 1.0971 -0.000046 0.0003 1.0974 51. B(H 48,C 17) 1.0986 0.000005 -0.0001 1.0985 52. B(H 49,C 17) 1.1006 0.000035 -0.0003 1.1003 53. B(H 50,C 18) 1.1051 0.000024 -0.0001 1.1050 54. B(H 51,C 19) 1.1021 0.000008 -0.0001 1.1021 55. B(H 52,C 19) 1.1040 0.000021 0.0002 1.1041 56. A(C 1,C 0,H 20) 122.29 -0.000021 0.01 122.30 57. A(H 20,C 0,H 21) 116.67 0.000004 0.03 116.70 58. A(C 1,C 0,H 21) 121.04 0.000016 -0.04 121.00 59. A(C 0,C 1,C 2) 125.46 -0.000369 -0.07 125.39 60. A(C 2,C 1,H 22) 115.85 0.000334 0.16 116.01 61. A(C 0,C 1,H 22) 118.66 0.000034 -0.08 118.58 62. A(C 3,C 2,C 4) 110.89 0.000050 0.04 110.93 63. A(C 1,C 2,C 4) 110.64 0.000022 -1.24 109.40 64. A(C 3,C 2,C 19) 110.82 -0.000035 -0.10 110.72 65. A(C 4,C 2,C 19) 108.04 -0.000073 -0.17 107.88 66. A(C 1,C 2,C 19) 108.20 0.000105 0.26 108.46 67. A(C 1,C 2,C 3) 108.23 -0.000067 1.18 109.41 68. A(H 23,C 3,H 24) 107.71 0.000011 0.12 107.83 69. A(C 2,C 3,H 24) 112.93 0.000025 -0.19 112.74 70. A(C 2,C 3,H 23) 110.36 -0.000019 -0.08 110.28 71. A(C 2,C 3,H 25) 109.98 -0.000090 0.59 110.58 72. A(H 23,C 3,H 25) 107.57 -0.000035 0.09 107.66 73. A(H 24,C 3,H 25) 108.10 0.000110 -0.54 107.56 74. A(C 5,C 4,H 27) 109.85 -0.000052 -0.07 109.78 75. A(H 26,C 4,H 27) 106.10 0.000023 -0.10 106.00 76. A(C 5,C 4,H 26) 108.19 -0.000100 0.65 108.83 77. A(C 2,C 4,H 26) 110.15 0.000104 -0.52 109.63 78. A(C 2,C 4,C 5) 113.48 0.000063 -0.02 113.46 79. A(C 2,C 4,H 27) 108.81 -0.000039 0.06 108.87 80. A(C 4,C 5,H 28) 109.84 0.000035 -0.05 109.78 81. A(C 4,C 5,C 6) 112.33 -0.000033 0.04 112.37 82. A(C 4,C 5,H 29) 108.54 -0.000050 0.06 108.60 83. A(H 28,C 5,H 29) 107.07 0.000047 -0.02 107.04 84. A(C 6,C 5,H 29) 110.25 0.000014 -0.08 110.17 85. A(C 6,C 5,H 28) 108.68 -0.000009 0.05 108.74 86. A(C 8,C 6,C 18) 111.11 -0.000047 -0.11 111.00 87. A(C 7,C 6,C 18) 111.26 -0.000094 0.05 111.31 88. A(C 5,C 6,C 18) 110.54 0.000034 0.27 110.81 89. A(C 7,C 6,C 8) 99.29 0.000182 -0.45 98.84 90. A(C 5,C 6,C 8) 114.57 0.000055 0.10 114.67 91. A(C 5,C 6,C 7) 109.60 -0.000128 0.08 109.68 92. A(H 30,C 7,H 32) 108.84 -0.000005 0.08 108.92 93. A(C 6,C 7,H 32) 110.08 -0.000058 -0.06 110.02 94. A(H 30,C 7,H 31) 107.65 -0.000011 -0.03 107.62 95. A(C 6,C 7,H 31) 113.71 -0.000035 0.03 113.74 96. A(C 6,C 7,H 30) 107.61 0.000078 -0.03 107.59 97. A(H 31,C 7,H 32) 108.82 0.000032 0.01 108.83 98. A(C 6,C 8,C 9) 120.13 0.000157 0.31 120.43 99. A(C 6,C 8,C 15) 122.10 0.000109 -0.25 121.86 100. A(C 9,C 8,C 15) 117.76 -0.000268 -0.06 117.70 101. A(C 8,C 9,C 10) 117.54 0.000520 -0.71 116.83 102. A(C 10,C 9,H 34) 112.14 0.000236 -0.25 111.90 103. A(H 33,C 9,H 34) 103.22 -0.000157 0.65 103.88 104. A(C 8,C 9,H 34) 102.89 -0.000206 -0.57 102.32 105. A(C 10,C 9,H 33) 110.52 -0.000518 0.09 110.61 106. A(C 8,C 9,H 33) 109.37 0.000073 1.03 110.40 107. A(C 9,C 10,C 11) 115.87 -0.000168 -0.02 115.85 108. A(H 35,C 10,H 36) 104.98 -0.000466 0.14 105.12 109. A(C 11,C 10,H 36) 111.14 0.000534 -0.02 111.12 110. A(C 9,C 10,H 36) 107.75 -0.000189 0.10 107.85 111. A(C 11,C 10,H 35) 109.51 0.000267 0.10 109.61 112. A(C 9,C 10,H 35) 106.95 -0.000037 -0.28 106.68 113. A(C 10,C 11,C 12) 115.70 -0.000191 -0.12 115.58 114. A(H 37,C 11,H 38) 105.54 -0.000083 -0.01 105.52 115. A(C 12,C 11,H 38) 108.20 -0.000072 0.22 108.42 116. A(C 10,C 11,H 38) 108.15 0.000084 -0.16 107.99 117. A(C 12,C 11,H 37) 107.86 -0.000075 0.01 107.87 118. A(C 10,C 11,H 37) 110.90 0.000335 0.06 110.96 119. A(C 11,C 12,C 14) 107.51 -0.000133 0.11 107.62 120. A(C 11,C 12,C 13) 111.07 0.000053 -0.19 110.87 121. A(C 14,C 12,C 15) 110.02 0.000037 0.03 110.05 122. A(C 13,C 12,C 15) 108.88 -0.000031 -0.18 108.70 123. A(C 11,C 12,C 15) 110.13 0.000042 0.28 110.41 124. A(C 13,C 12,C 14) 109.21 0.000033 -0.03 109.18 125. A(H 39,C 13,H 41) 108.39 0.000115 -0.06 108.33 126. A(H 40,C 13,H 41) 107.07 -0.000047 -0.03 107.04 127. A(C 12,C 13,H 41) 112.65 -0.000105 0.07 112.72 128. A(H 39,C 13,H 40) 107.26 -0.000007 -0.02 107.24 129. A(C 12,C 13,H 40) 109.63 0.000004 -0.05 109.58 130. A(C 12,C 13,H 39) 111.59 0.000041 0.08 111.67 131. A(H 43,C 14,H 44) 107.68 0.000018 -0.03 107.65 132. A(H 42,C 14,H 44) 108.65 0.000015 -0.01 108.64 133. A(C 12,C 14,H 44) 111.43 -0.000034 -0.04 111.40 134. A(H 42,C 14,H 43) 107.30 -0.000006 0.06 107.35 135. A(C 12,C 14,H 43) 108.73 -0.000026 0.03 108.75 136. A(C 12,C 14,H 42) 112.84 0.000032 -0.00 112.84 137. A(C 12,C 15,C 16) 114.90 0.000020 -0.28 114.62 138. A(C 8,C 15,C 16) 119.06 -0.000117 0.26 119.32 139. A(C 16,C 15,H 45) 108.00 0.000128 -0.17 107.83 140. A(C 12,C 15,H 45) 103.96 -0.000044 0.42 104.38 141. A(C 8,C 15,H 45) 93.65 -0.000001 -0.85 92.81 142. A(C 8,C 15,C 12) 113.54 0.000036 0.47 114.01 143. A(C 15,C 16,C 17) 116.20 0.000045 0.20 116.41 144. A(H 46,C 16,H 47) 105.52 -0.000023 -0.03 105.49 145. A(C 17,C 16,H 47) 109.16 -0.000011 -0.16 109.01 146. A(C 15,C 16,H 47) 108.61 0.000011 -0.15 108.46 147. A(C 17,C 16,H 46) 109.75 0.000005 0.26 110.00 148. A(C 15,C 16,H 46) 107.06 -0.000033 -0.14 106.92 149. A(C 16,C 17,C 18) 112.64 0.000002 0.45 113.09 150. A(C 18,C 17,H 49) 108.86 -0.000016 -0.23 108.64 151. A(C 16,C 17,H 49) 110.54 0.000022 -0.15 110.39 152. A(C 18,C 17,H 48) 109.72 -0.000032 -0.07 109.65 153. A(C 16,C 17,H 48) 109.37 -0.000030 0.07 109.44 154. A(H 48,C 17,H 49) 105.45 0.000057 -0.10 105.35 155. A(C 6,C 18,C 17) 110.47 -0.000001 0.02 110.48 156. A(C 19,C 18,H 50) 107.95 -0.000003 0.15 108.10 157. A(C 17,C 18,H 50) 108.56 -0.000025 0.17 108.74 158. A(C 6,C 18,H 50) 106.23 0.000016 0.02 106.26 159. A(C 17,C 18,C 19) 111.39 0.000030 -0.39 111.00 160. A(C 6,C 18,C 19) 112.01 -0.000018 0.06 112.07 161. A(H 51,C 19,H 52) 105.71 0.000052 0.02 105.73 162. A(C 18,C 19,H 52) 109.42 -0.000035 -0.27 109.14 163. A(C 2,C 19,H 52) 108.91 -0.000002 -0.11 108.80 164. A(C 18,C 19,H 51) 108.09 -0.000011 0.07 108.17 165. A(C 2,C 19,H 51) 109.42 -0.000045 0.19 109.62 166. A(C 2,C 19,C 18) 114.89 0.000042 0.09 114.99 167. D(H 22,C 1,C 0,H 21) 0.33 -0.000018 -0.30 0.03 168. D(C 2,C 1,C 0,H 21) 177.99 -0.000012 2.49 180.48 169. D(C 2,C 1,C 0,H 20) -1.64 0.000120 2.14 0.51 170. D(H 22,C 1,C 0,H 20) -179.30 0.000114 -0.64 -179.94 171. D(C 4,C 2,C 1,C 0) 42.88 0.000795 13.47 56.35 0.42 172. D(C 3,C 2,C 1,C 0) -78.80 0.000763 13.47 -65.33 0.42 173. D(C 4,C 2,C 1,H 22) -139.40 0.000796 13.47 -125.93 0.47 174. D(C 3,C 2,C 1,H 22) 98.93 0.000763 13.47 112.40 0.47 175. D(C 19,C 2,C 1,C 0) 161.06 0.000783 13.47 174.53 0.40 176. D(H 24,C 3,C 2,C 19) -58.87 -0.000005 -0.18 -59.05 177. D(H 24,C 3,C 2,C 1) -177.36 -0.000071 -1.17 -178.53 178. D(H 24,C 3,C 2,C 4) 61.12 -0.000086 -0.42 60.69 179. D(H 23,C 3,C 2,C 19) 61.75 0.000012 -0.22 61.54 180. D(H 23,C 3,C 2,C 1) -56.74 -0.000054 -1.21 -57.95 181. D(H 23,C 3,C 2,C 4) -178.26 -0.000069 -0.46 -178.72 182. D(H 26,C 4,C 2,C 19) 176.00 -0.000066 0.86 176.86 183. D(H 26,C 4,C 2,C 3) 54.37 -0.000007 1.06 55.44 184. D(H 26,C 4,C 2,C 1) -65.72 0.000030 0.37 -65.35 185. D(C 5,C 4,C 2,C 3) -67.09 0.000002 0.63 -66.46 186. D(C 5,C 4,C 2,C 1) 172.82 0.000039 -0.06 172.75 187. D(C 5,C 4,C 2,C 19) 54.54 -0.000057 0.42 54.97 188. D(H 28,C 5,C 4,H 27) -173.24 0.000016 0.03 -173.20 189. D(H 28,C 5,C 4,H 26) -57.84 -0.000040 0.24 -57.60 190. D(H 28,C 5,C 4,C 2) 64.72 0.000062 0.02 64.74 191. D(C 6,C 5,C 4,H 27) 65.67 0.000025 -0.02 65.65 192. D(C 6,C 5,C 4,H 26) -178.93 -0.000032 0.18 -178.75 193. D(C 6,C 5,C 4,C 2) -56.37 0.000071 -0.03 -56.41 194. D(C 7,C 6,C 5,H 29) 50.70 0.000094 -0.75 49.95 195. D(C 8,C 6,C 5,C 4) 178.95 -0.000003 -0.35 178.60 196. D(C 7,C 6,C 5,C 4) -70.49 0.000171 -0.80 -71.29 197. D(C 7,C 6,C 5,H 28) 167.76 0.000154 -0.80 166.96 198. D(C 8,C 6,C 5,H 29) -59.86 -0.000080 -0.30 -60.16 199. D(C 8,C 6,C 5,H 28) 57.20 -0.000020 -0.35 56.85 200. D(H 31,C 7,C 6,C 8) -42.83 0.000037 0.46 -42.37 201. D(H 31,C 7,C 6,C 5) -163.19 -0.000067 0.54 -162.65 202. D(H 30,C 7,C 6,C 18) -44.88 0.000023 0.16 -44.73 203. D(H 30,C 7,C 6,C 8) -161.96 0.000019 0.50 -161.46 204. D(H 31,C 7,C 6,C 18) 74.25 0.000042 0.12 74.37 205. D(H 30,C 7,C 6,C 5) 77.67 -0.000085 0.58 78.26 206. D(C 15,C 8,C 6,C 7) 93.25 0.000055 -0.93 92.32 207. D(C 15,C 8,C 6,C 5) -150.10 0.000036 -1.06 -151.16 208. D(C 9,C 8,C 6,C 18) 157.21 0.000175 -0.77 156.44 209. D(C 9,C 8,C 6,C 7) -85.59 0.000144 -1.00 -86.60 210. D(C 9,C 8,C 6,C 5) 31.06 0.000125 -1.13 29.92 211. D(H 34,C 9,C 8,C 6) 70.10 -0.000620 5.38 75.49 212. D(H 33,C 9,C 8,C 15) 141.99 -0.000297 4.44 146.42 213. D(H 33,C 9,C 8,C 6) -39.12 -0.000378 4.51 -34.61 214. D(C 10,C 9,C 8,C 15) 14.95 -0.000072 3.93 18.88 215. D(C 10,C 9,C 8,C 6) -166.16 -0.000152 4.00 -162.16 216. D(H 35,C 10,C 9,H 33) -41.02 0.000237 -6.25 -47.27 217. D(H 35,C 10,C 9,C 8) 85.45 0.000303 -5.30 80.16 218. D(C 11,C 10,C 9,H 34) 81.99 0.000403 -6.85 75.14 219. D(C 11,C 10,C 9,C 8) -36.95 0.000097 -5.18 -42.14 220. D(H 35,C 10,C 9,H 34) -155.61 0.000610 -6.96 -162.57 221. D(C 11,C 10,C 9,H 33) -163.43 0.000031 -6.14 -169.57 222. D(H 37,C 11,C 10,H 36) 9.67 -0.000207 4.47 14.15 223. D(H 37,C 11,C 10,H 35) 125.21 -0.000306 4.69 129.89 224. D(H 37,C 11,C 10,C 9) -113.75 -0.000264 4.37 -109.37 225. D(C 12,C 11,C 10,H 36) 132.91 -0.000179 4.45 137.36 226. D(C 12,C 11,C 10,H 35) -111.55 -0.000277 4.66 -106.89 227. D(C 12,C 11,C 10,C 9) 9.49 -0.000236 4.35 13.84 228. D(C 13,C 12,C 11,C 10) -85.76 0.000061 -2.18 -87.94 229. D(C 13,C 12,C 11,H 37) 39.06 0.000306 -2.18 36.88 230. D(C 14,C 12,C 11,H 38) 33.34 0.000148 -1.99 31.35 231. D(C 14,C 12,C 11,H 37) -80.37 0.000318 -2.09 -82.46 232. D(C 14,C 12,C 11,C 10) 154.81 0.000072 -2.10 152.71 233. D(C 13,C 12,C 11,H 38) 152.77 0.000137 -2.08 150.70 234. D(H 40,C 13,C 12,C 15) 172.07 -0.000073 0.38 172.45 235. D(H 40,C 13,C 12,C 14) 51.92 -0.000118 0.48 52.39 236. D(H 40,C 13,C 12,C 11) -66.49 -0.000008 0.48 -66.01 237. D(H 39,C 13,C 12,C 15) 53.39 -0.000092 0.39 53.77 238. D(H 39,C 13,C 12,C 14) -66.77 -0.000137 0.49 -66.28 239. D(H 39,C 13,C 12,C 11) 174.82 -0.000027 0.49 175.32 240. D(H 43,C 14,C 12,C 15) 169.76 -0.000064 0.81 170.56 241. D(H 43,C 14,C 12,C 13) -70.79 -0.000060 0.58 -70.21 242. D(H 43,C 14,C 12,C 11) 49.82 -0.000056 0.39 50.20 243. D(H 42,C 14,C 12,C 15) -71.33 -0.000069 0.89 -70.44 244. D(H 42,C 14,C 12,C 13) 48.12 -0.000064 0.67 48.78 245. D(H 42,C 14,C 12,C 11) 168.72 -0.000060 0.48 169.20 246. D(C 16,C 15,C 12,C 14) 42.17 0.000055 -0.17 42.00 247. D(C 16,C 15,C 12,C 13) -77.49 0.000012 -0.03 -77.52 248. D(C 16,C 15,C 12,C 11) 160.51 -0.000060 0.15 160.66 249. D(C 8,C 15,C 12,C 14) -176.00 -0.000071 0.50 -175.50 250. D(C 8,C 15,C 12,C 13) 64.35 -0.000115 0.64 64.98 251. D(C 8,C 15,C 12,C 11) -57.66 -0.000187 0.82 -56.84 252. D(H 45,C 15,C 8,C 6) 106.67 0.000289 -2.01 104.66 253. D(C 16,C 15,C 8,C 9) 172.60 0.000092 -1.29 171.32 254. D(C 16,C 15,C 8,C 6) -6.27 0.000174 -1.36 -7.63 255. D(C 12,C 15,C 8,C 9) 32.48 0.000165 -1.75 30.73 256. D(C 12,C 15,C 8,C 6) -146.39 0.000247 -1.83 -148.22 257. D(H 46,C 16,C 15,H 45) 22.64 -0.000431 4.67 27.30 258. D(H 46,C 16,C 15,C 12) -92.86 -0.000473 4.41 -88.44 259. D(H 46,C 16,C 15,C 8) 127.54 -0.000405 3.63 131.17 260. D(C 17,C 16,C 15,H 45) -100.38 -0.000443 4.30 -96.08 261. D(C 17,C 16,C 15,C 12) 144.12 -0.000485 4.05 148.17 262. D(C 17,C 16,C 15,C 8) 4.52 -0.000416 3.27 7.79 263. D(H 48,C 17,C 16,H 47) -86.54 0.000362 -2.95 -89.49 264. D(H 48,C 17,C 16,H 46) 28.66 0.000330 -2.94 25.72 265. D(H 48,C 17,C 16,C 15) 150.27 0.000323 -2.78 147.49 266. D(C 18,C 17,C 16,H 47) 151.17 0.000423 -3.20 147.97 267. D(C 18,C 17,C 16,H 46) -93.63 0.000391 -3.18 -96.82 268. D(C 18,C 17,C 16,C 15) 27.97 0.000384 -3.02 24.95 269. D(C 19,C 18,C 17,H 49) -60.80 -0.000153 1.19 -59.61 270. D(C 19,C 18,C 17,H 48) 54.13 -0.000111 0.91 55.04 271. D(C 19,C 18,C 17,C 16) 176.22 -0.000171 1.24 177.46 272. D(C 6,C 18,C 17,H 49) 64.36 -0.000156 0.99 65.34 273. D(C 6,C 18,C 17,H 48) 179.28 -0.000114 0.70 179.99 274. D(C 6,C 18,C 17,C 16) -58.62 -0.000173 1.03 -57.59 275. D(C 19,C 18,C 6,C 8) -179.06 -0.000109 0.44 -178.62 276. D(C 19,C 18,C 6,C 7) 71.31 -0.000250 1.02 72.34 277. D(C 19,C 18,C 6,C 5) -50.70 -0.000046 0.71 -50.00 278. D(C 17,C 18,C 6,C 8) 56.13 -0.000134 0.89 57.03 279. D(C 17,C 18,C 6,C 7) -53.49 -0.000275 1.48 -52.01 280. D(C 17,C 18,C 6,C 5) -175.51 -0.000071 1.16 -174.35 281. D(H 51,C 19,C 18,H 50) 59.41 0.000041 -0.08 59.32 282. D(H 51,C 19,C 18,C 17) -59.69 0.000056 -0.16 -59.86 283. D(H 51,C 19,C 18,C 6) 176.02 0.000048 0.07 176.09 284. D(C 2,C 19,C 18,H 50) -63.09 0.000078 -0.45 -63.54 285. D(C 2,C 19,C 18,C 17) 177.81 0.000094 -0.53 177.28 286. D(C 2,C 19,C 18,C 6) 53.52 0.000086 -0.30 53.22 287. D(H 51,C 19,C 2,C 4) -175.45 0.000035 -0.59 -176.04 288. D(H 51,C 19,C 2,C 3) -53.78 0.000029 -0.70 -54.48 289. D(H 51,C 19,C 2,C 1) 64.73 -0.000009 0.85 65.58 290. D(C 18,C 19,C 2,C 4) -53.67 0.000016 -0.28 -53.95 291. D(C 18,C 19,C 2,C 3) 68.00 0.000009 -0.40 67.61 292. D(C 18,C 19,C 2,C 1) -173.49 -0.000028 1.15 -172.34 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.161 %) Internal coordinates : 0.000 s ( 0.199 %) B/P matrices and projection : 0.011 s (39.717 %) Hessian update/contruction : 0.002 s ( 5.726 %) Making the step : 0.010 s (36.323 %) Converting the step to Cartesian: 0.001 s ( 2.653 %) Storing new data : 0.000 s ( 0.144 %) Checking convergence : 0.000 s ( 0.144 %) Final printing : 0.002 s ( 8.929 %) Total time : 0.027 s Time for energy+gradient : 69.255 s Time for complete geometry iter : 69.470 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.639611 -0.281485 -1.440893 C 4.481121 -0.935362 -1.393470 C 3.312681 -0.593545 -0.480062 C 3.723437 -0.827350 0.981971 C 2.895812 0.871985 -0.707500 C 1.619180 1.261660 0.037063 C 0.428387 0.349263 -0.321173 C -0.051055 0.654284 -1.790535 C -0.825837 0.660405 0.396044 C -1.126111 2.039777 0.824463 C -2.200476 2.199737 1.895475 C -3.445531 1.310338 1.722612 C -3.299254 0.160567 0.704759 C -3.670331 0.630876 -0.708317 C -4.254989 -0.961323 1.128944 C -1.821871 -0.368491 0.688323 C -1.646637 -1.777143 0.087095 C -0.322214 -2.043286 -0.635531 C 0.808875 -1.147777 -0.149969 C 2.122027 -1.491029 -0.855126 H 5.847624 0.585604 -0.807747 H 6.432982 -0.592503 -2.122241 H 4.343475 -1.805507 -2.046018 H 4.040424 -1.869944 1.126615 H 2.907725 -0.621821 1.690972 H 4.569502 -0.180881 1.253555 H 3.709302 1.542055 -0.392469 H 2.763614 1.041460 -1.788948 H 1.790641 1.208296 1.124810 H 1.380016 2.308119 -0.200736 H 0.649123 0.160274 -2.477343 H -1.058667 0.276891 -2.014446 H -0.028464 1.736019 -1.976344 H -0.205427 2.561530 1.115300 H -1.418346 2.528378 -0.132265 H -1.720859 1.983035 2.861627 H -2.474780 3.260762 1.944067 H -4.321020 1.909169 1.433708 H -3.694958 0.878506 2.702276 H -3.491016 -0.154740 -1.458396 H -4.740699 0.878200 -0.745048 H -3.120000 1.533555 -1.014146 H -4.360940 -1.742073 0.365192 H -5.252488 -0.530744 1.298366 H -3.930255 -1.431122 2.069364 H -1.530656 -0.419386 1.780152 H -1.779150 -2.495275 0.907529 H -2.476755 -1.966638 -0.605148 H -0.040161 -3.097374 -0.508427 H -0.441747 -1.902387 -1.720214 H 0.949076 -1.308766 0.934182 H 2.366188 -2.542777 -0.634341 H 1.969872 -1.442017 -1.947615 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.657320 -0.531930 -2.722894 1 C 6.0000 0 12.011 8.468091 -1.767578 -2.633277 2 C 6.0000 0 12.011 6.260059 -1.121638 -0.907187 3 C 6.0000 0 12.011 7.036277 -1.563465 1.855656 4 C 6.0000 0 12.011 5.472291 1.647814 -1.336981 5 C 6.0000 0 12.011 3.059807 2.384192 0.070040 6 C 6.0000 0 12.011 0.809535 0.660011 -0.606928 7 C 6.0000 0 12.011 -0.096481 1.236418 -3.383621 8 C 6.0000 0 12.011 -1.560607 1.247985 0.748414 9 C 6.0000 0 12.011 -2.128042 3.854620 1.558010 10 C 6.0000 0 12.011 -4.158297 4.156901 3.581929 11 C 6.0000 0 12.011 -6.511110 2.476180 3.255264 12 C 6.0000 0 12.011 -6.234686 0.303429 1.331801 13 C 6.0000 0 12.011 -6.935921 1.192182 -1.338525 14 C 6.0000 0 12.011 -8.040764 -1.816637 2.133396 15 C 6.0000 0 12.011 -3.442837 -0.696346 1.300741 16 C 6.0000 0 12.011 -3.111692 -3.358314 0.164586 17 C 6.0000 0 12.011 -0.608897 -3.861251 -1.200979 18 C 6.0000 0 12.011 1.528552 -2.168985 -0.283400 19 C 6.0000 0 12.011 4.010051 -2.817637 -1.615953 20 H 1.0000 0 1.008 11.050408 1.106631 -1.526421 21 H 1.0000 0 1.008 12.156575 -1.119668 -4.010454 22 H 1.0000 0 1.008 8.207977 -3.411914 -3.866413 23 H 1.0000 0 1.008 7.635295 -3.533682 2.128994 24 H 1.0000 0 1.008 5.494804 -1.175071 3.195475 25 H 1.0000 0 1.008 8.635107 -0.341815 2.368875 26 H 1.0000 0 1.008 7.009565 2.914061 -0.741660 27 H 1.0000 0 1.008 5.222474 1.968074 -3.380622 28 H 1.0000 0 1.008 3.383822 2.283348 2.125583 29 H 1.0000 0 1.008 2.607852 4.361713 -0.379335 30 H 1.0000 0 1.008 1.226665 0.302875 -4.681499 31 H 1.0000 0 1.008 -2.000591 0.523249 -3.806751 32 H 1.0000 0 1.008 -0.053789 3.280601 -3.734748 33 H 1.0000 0 1.008 -0.388200 4.840590 2.107612 34 H 1.0000 0 1.008 -2.680286 4.777942 -0.249945 35 H 1.0000 0 1.008 -3.251952 3.747394 5.407692 36 H 1.0000 0 1.008 -4.676656 6.161948 3.673754 37 H 1.0000 0 1.008 -8.165544 3.607806 2.709316 38 H 1.0000 0 1.008 -6.982459 1.660135 5.106562 39 H 1.0000 0 1.008 -6.597065 -0.292416 -2.755969 40 H 1.0000 0 1.008 -8.958622 1.659557 -1.407936 41 H 1.0000 0 1.008 -5.895946 2.898000 -1.916458 42 H 1.0000 0 1.008 -8.240983 -3.292041 0.690113 43 H 1.0000 0 1.008 -9.925763 -1.002961 2.453557 44 H 1.0000 0 1.008 -7.427106 -2.704429 3.910532 45 H 1.0000 0 1.008 -2.892520 -0.792524 3.364000 46 H 1.0000 0 1.008 -3.362106 -4.715386 1.714980 47 H 1.0000 0 1.008 -4.680388 -3.716407 -1.143564 48 H 1.0000 0 1.008 -0.075894 -5.853188 -0.960787 49 H 1.0000 0 1.008 -0.834781 -3.594991 -3.250733 50 H 1.0000 0 1.008 1.793493 -2.473210 1.765348 51 H 1.0000 0 1.008 4.471447 -4.805153 -1.198730 52 H 1.0000 0 1.008 3.722519 -2.725017 -3.680459 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331128603135 0.00000000 0.00000000 C 2 1 0 1.521974049796 125.39466409 0.00000000 C 3 2 1 1.536530771692 109.36859926 294.26961652 C 3 2 1 1.540547962778 109.43826377 56.00451414 C 5 3 2 1.528400814784 113.36850567 172.82672740 C 6 5 3 1.542332293144 112.39049214 303.67616536 C 7 6 5 1.575414227330 109.69791594 288.70666818 C 7 6 5 1.477933957073 114.70526492 178.56876437 C 9 7 6 1.475254180443 120.69726315 29.95962093 C 10 9 7 1.525422509641 116.44237742 197.77356852 C 11 10 9 1.539829072684 115.47329987 317.88218492 C 12 11 10 1.542528537894 115.33625753 13.82999333 C 13 12 11 1.534819592545 110.86628755 272.07425418 C 13 12 11 1.533623460819 107.67756034 152.72940549 C 9 7 6 1.461552573325 121.81494481 208.90176901 C 16 9 7 1.541585143796 119.19681833 352.39207331 C 17 16 9 1.532029588082 116.16542126 7.78087904 C 18 17 16 1.522192192502 112.93663746 24.96010158 C 19 18 17 1.529522046767 111.03027462 177.51845235 H 1 2 3 1.093611705424 122.30223105 359.72147229 H 1 2 3 1.091056441449 121.00222997 179.69523467 H 2 1 3 1.096320063877 118.55120433 181.12218786 H 4 3 2 1.099274994989 110.27990033 302.10917692 H 4 3 2 1.100141988791 112.74169733 181.52295413 H 4 3 2 1.098865375165 110.57751371 61.07279316 H 5 3 2 1.100001575287 109.69983012 294.71862286 H 5 3 2 1.102600395077 108.87260329 50.32185498 H 6 5 3 1.102469595243 109.77940384 64.78359614 H 6 5 3 1.099465800481 108.60214245 181.52138389 H 8 7 6 1.098180543775 107.58828108 78.25187176 H 8 7 6 1.099019203218 113.73792049 197.34625583 H 8 7 6 1.097809496204 110.02170049 319.72426431 H 10 9 7 1.097484900585 110.53114443 325.32981825 H 10 9 7 1.113311225797 102.36953451 75.43399273 H 11 10 9 1.100201022812 106.79069649 80.15898551 H 11 10 9 1.096985832298 107.97723260 192.74713472 H 12 11 10 1.099337892063 111.02647892 250.65165366 H 12 11 10 1.099288898577 108.07814995 135.37917954 H 14 13 12 1.100892213568 111.66885487 175.27391857 H 14 13 12 1.099183549457 109.58153617 293.95049100 H 14 13 12 1.100557286783 112.72301427 53.04424101 H 15 13 12 1.097321506652 112.83928069 169.22343529 H 15 13 12 1.099593069876 108.75308550 50.22590909 H 15 13 12 1.100251524859 111.39758396 291.73648378 H 16 9 7 1.131144399173 92.82307746 104.63902424 H 17 16 9 1.098355062670 107.00226087 131.14174519 H 17 16 9 1.097362531721 108.53160455 244.53306868 H 18 17 16 1.098549512225 109.51610453 147.50732586 H 18 17 16 1.100307868735 110.41520491 263.08375384 H 19 18 17 1.104969077644 108.75654875 58.69463225 H 20 19 18 1.102059131822 108.18091943 300.11111875 H 20 19 18 1.104122383958 109.14132777 54.69714383 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515468508954 0.00000000 0.00000000 C 2 1 0 2.876114137049 125.39466409 0.00000000 C 3 2 1 2.903622354841 109.36859926 294.26961652 C 3 2 1 2.911213745822 109.43826377 56.00451414 C 5 3 2 2.888258962804 113.36850567 172.82672740 C 6 5 3 2.914585641544 112.39049214 303.67616536 C 7 6 5 2.977101437137 109.69791594 288.70666818 C 7 6 5 2.792890422891 114.70526492 178.56876437 C 9 7 6 2.787826378959 120.69726315 29.95962093 C 10 9 7 2.882630781741 116.44237742 197.77356852 C 11 10 9 2.909855240422 115.47329987 317.88218492 C 12 11 10 2.914956490377 115.33625753 13.82999333 C 13 12 11 2.900388694887 110.86628755 272.07425418 C 13 12 11 2.898128333504 107.67756034 152.72940549 C 9 7 6 2.761934093913 121.81494481 208.90176901 C 16 9 7 2.913173733895 119.19681833 352.39207331 C 17 16 9 2.895116350539 116.16542126 7.78087904 C 18 17 16 2.876526367022 112.93663746 24.96010158 C 19 18 17 2.890377784185 111.03027462 177.51845235 H 1 2 3 2.066626620102 122.30223105 359.72147229 H 1 2 3 2.061797870990 121.00222997 179.69523467 H 2 1 3 2.071744675851 118.55120433 181.12218786 H 4 3 2 2.077328686397 110.27990033 302.10917692 H 4 3 2 2.078967067242 112.74169733 181.52295413 H 4 3 2 2.076554617110 110.57751371 61.07279316 H 5 3 2 2.078701724174 109.69983012 294.71862286 H 5 3 2 2.083612781849 108.87260329 50.32185498 H 6 5 3 2.083365605984 109.77940384 64.78359614 H 6 5 3 2.077689256522 108.60214245 181.52138389 H 8 7 6 2.075260473335 107.58828108 78.25187176 H 8 7 6 2.076845310002 113.73792049 197.34625583 H 8 7 6 2.074559295044 110.02170049 319.72426431 H 10 9 7 2.073945898220 110.53114443 325.32981825 H 10 9 7 2.103853318577 102.36953451 75.43399273 H 11 10 9 2.079078625375 106.79069649 80.15898551 H 11 10 9 2.073002795835 107.97723260 192.74713472 H 12 11 10 2.077447544640 111.02647892 250.65165366 H 12 11 10 2.077354960371 108.07814995 135.37917954 H 14 13 12 2.080384786610 111.66885487 175.27391857 H 14 13 12 2.077155879385 109.58153617 293.95049100 H 14 13 12 2.079751866711 112.72301427 53.04424101 H 15 13 12 2.073637128433 112.83928069 169.22343529 H 15 13 12 2.077929760824 108.75308550 50.22590909 H 15 13 12 2.079174060413 111.39758396 291.73648378 H 16 9 7 2.137553132356 92.82307746 104.63902424 H 17 16 9 2.075590266252 107.00226087 131.14174519 H 17 16 9 2.073714654579 108.53160455 244.53306868 H 18 17 16 2.075957722658 109.51610453 147.50732586 H 18 17 16 2.079280534909 110.41520491 263.08375384 H 19 18 17 2.088088943199 108.75654875 58.69463225 H 20 19 18 2.082589942530 108.18091943 300.11111875 H 20 19 18 2.086488924014 109.14132777 54.69714383 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19240 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43743 la=0 lb=0: 6664 shell pairs la=1 lb=0: 7370 shell pairs la=1 lb=1: 2050 shell pairs la=2 lb=0: 1959 shell pairs la=2 lb=1: 1055 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1740.201149066249 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.897e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554368 Total number of batches ... 8685 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57751 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124978 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242989 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4585 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7406735886477236 0.00e+00 2.45e-04 1.30e-02 5.50e-02 0.700 5.2 2 -780.7471783812427475 -6.50e-03 2.25e-04 1.28e-02 4.57e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7527114310498746 -5.53e-03 2.05e-04 1.25e-02 3.66e-02 0.700 2.3 4 -780.7571319061360100 -4.42e-03 5.55e-04 3.45e-02 2.77e-02 0.000 2.3 5 -780.7699282730256982 -1.28e-02 6.10e-05 3.09e-03 3.45e-03 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -780.7700595806506954 -1.31e-04 3.14e-05 1.37e-03 1.42e-03 2.1 *** Restarting incremental Fock matrix formation *** 7 -780.7700897194210938 -3.01e-05 1.63e-05 5.95e-04 4.17e-04 5.2 8 -780.7700952372263146 -5.52e-06 1.11e-05 4.42e-04 1.28e-04 3.2 9 -780.7700957633057897 -5.26e-07 4.45e-06 2.63e-04 5.15e-05 3.1 10 -780.7700960312374718 -2.68e-07 1.28e-06 5.99e-05 2.33e-05 2.8 11 -780.7700960538734307 -2.26e-08 5.02e-07 2.55e-05 1.70e-05 2.3 12 -780.7700960658928580 -1.20e-08 2.41e-07 8.19e-06 3.38e-06 2.0 13 -780.7700960572276472 8.67e-09 9.32e-08 4.15e-06 9.02e-07 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.058 sec) Old exchange energy : -62.120988064 Eh New exchange energy : -62.120965031 Eh Exchange energy change after final integration : 0.000023033 Eh Total energy after final integration : -780.770073024 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77007302399136 Eh -21245.83380 eV Components: Nuclear Repulsion : 1740.20114906624872 Eh 47353.28066 eV Electronic Energy : -2520.97124512347636 Eh -68599.11509 eV One Electron Energy: -4489.53005856487562 Eh -122166.32371 eV Two Electron Energy: 1968.55881344139902 Eh 53567.20862 eV Virial components: Potential Energy : -1551.94986258033805 Eh -42230.70273 eV Kinetic Energy : 771.17978955634680 Eh 20984.86892 eV Virial Ratio : 2.01243585944227 DFT components: N(Alpha) : 75.999955208411 electrons N(Beta) : 75.999955208411 electrons N(Total) : 151.999910416822 electrons E(XC) : -58.010784880504 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.6652e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1500e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3242e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4192e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0184e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8130e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 45.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1799, -0.0219, -0.0012) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770073023991 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.0 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000400078 -0.000410260 0.000462453 2 C : -0.000426412 0.002021362 -0.000259874 3 C : 0.000218087 -0.000720928 0.000364402 4 C : -0.000337406 0.000043797 -0.000405399 5 C : 0.000536936 0.000128111 -0.000190309 6 C : 0.000039053 -0.000347296 -0.000402237 7 C : -0.000535311 0.000286302 -0.000796111 8 C : 0.000104417 -0.000100184 -0.000110174 9 C : 0.000115519 -0.000726708 0.000816601 10 C : -0.000741181 -0.000721974 0.001467042 11 C : 0.000819098 -0.000023083 -0.000800105 12 C : -0.000489762 -0.000711934 -0.000510252 13 C : -0.000199352 0.000396065 -0.000394417 14 C : 0.000255577 0.000049368 0.000065571 15 C : -0.000146483 -0.000071739 -0.000169566 16 C : 0.000454313 0.000704200 -0.000793319 17 C : -0.000503690 -0.000836719 0.000640930 18 C : -0.000105542 0.000852828 -0.000486781 19 C : 0.000047052 -0.000151921 0.000588853 20 C : 0.000386569 -0.000837301 0.000629780 21 H : 0.000158246 -0.000322143 -0.000269109 22 H : -0.000149657 0.000077809 -0.000216790 23 H : -0.000291252 -0.000095808 0.000051298 24 H : -0.000128737 -0.000003672 -0.000069353 25 H : 0.000164240 0.000253808 -0.000116910 26 H : -0.000346265 -0.000026255 0.000398953 27 H : 0.000256229 -0.000142081 0.000011180 28 H : -0.000023884 0.000165417 -0.000194426 29 H : 0.000094371 -0.000128570 0.000016453 30 H : 0.000081539 -0.000059954 -0.000103245 31 H : -0.000058130 -0.000123322 -0.000014978 32 H : -0.000017933 0.000054454 0.000055400 33 H : 0.000069313 0.000034738 0.000081156 34 H : -0.000885127 0.000227648 0.000314315 35 H : 0.000628867 0.000275266 -0.000756861 36 H : 0.000059521 0.000961620 0.000093289 37 H : 0.000464032 0.000008556 0.000060184 38 H : -0.000454764 -0.000402193 0.000732157 39 H : 0.000127960 0.000038191 -0.000110278 40 H : 0.000071886 0.000046313 -0.000023159 41 H : -0.000007412 -0.000089037 -0.000030841 42 H : 0.000255855 0.000200198 0.000167928 43 H : -0.000189647 0.000106796 0.000124876 44 H : 0.000008143 0.000055593 0.000113195 45 H : -0.000006246 0.000020892 -0.000030828 46 H : -0.000452190 0.000334453 0.000211114 47 H : 0.000672708 0.000200532 0.000356292 48 H : 0.000510085 -0.000637527 -0.000010174 49 H : -0.000281489 -0.000134455 -0.000638437 50 H : -0.000020146 0.000166410 0.000015261 51 H : 0.000007539 0.000094641 0.000124434 52 H : -0.000183687 -0.000057132 -0.000086186 53 H : -0.000025529 0.000076826 0.000027004 Difference to translation invariance: : -0.0000000000 0.0000000001 0.0000000001 Difference to rotation invariance: : -0.0004913265 0.0002230786 -0.0004326786 Norm of the Cartesian gradient ... 0.0052545408 RMS gradient ... 0.0004167122 MAX gradient ... 0.0020213615 ------- TIMINGS ------- Total SCF gradient time .... 21.139 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.146 sec ( 0.7%) RI-J Coulomb gradient .... 0.645 sec ( 3.0%) COSX gradient .... 14.979 sec ( 70.9%) XC gradient .... 5.367 sec ( 25.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.770073024 Eh Current gradient norm .... 0.005254541 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002526630 -0.001385591 0.000078480 0.001459542 0.003655613 WARNING! Eigenvalue 3 too small, replaced by 0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00252663 and components: 1. -0.00007582 2. -0.00747563 3. 0.00322352 4. -0.00624261 5. -0.00013399 6. -0.00181936 7. 0.00045414 8. -0.00145727 9. 0.00183672 10. -0.00148578 11. -0.00033736 12. 0.00043864 13. 0.00019837 14. 0.00008159 15. -0.00069132 16. -0.00270765 17. 0.00028732 18. 0.00068493 19. -0.00042998 20. -0.00106563 21. -0.00035173 22. 0.00191650 23. -0.00226868 24. 0.00002506 25. 0.00107860 26. 0.00083603 27. 0.00077624 28. 0.00017773 29. -0.00062944 30. -0.00010510 31. 0.00015590 32. -0.00013179 33. 0.00029238 34. 0.00052176 35. -0.00003694 36. -0.00160912 37. 0.00115322 38. 0.00029630 39. 0.00007485 40. 0.00000642 41. -0.00003117 42. -0.00019029 43. 0.00000391 44. -0.00027410 45. -0.00013601 46. 0.00002529 47. -0.00002569 48. 0.00165570 49. -0.00009176 50. 0.00005074 51. -0.00003707 52. -0.00012790 53. 0.00019826 54. 0.00011806 55. 0.00007543 56. 0.00605839 57. -0.00117105 58. -0.00484927 59. 0.02027305 60. -0.01980637 61. -0.00139437 62. -0.00029333 63. 0.02847236 64. 0.00319854 65. 0.00241539 66. -0.01118701 67. -0.02223307 68. -0.00354416 69. 0.00100765 70. 0.00253159 71. -0.00836325 72. 0.00023056 73. 0.00834325 74. 0.00253400 75. 0.00390479 76. -0.01320766 77. 0.00888050 78. -0.00155803 79. -0.00010485 80. -0.00008081 81. 0.00276666 82. -0.00175473 83. -0.00012186 84. -0.00036411 85. -0.00056773 86. 0.00100546 87. 0.00027581 88. -0.00172719 89. -0.00436834 90. 0.00248585 91. 0.00236549 92. 0.00094018 93. -0.00075585 94. 0.00047875 95. -0.00053305 96. -0.00039791 97. 0.00036340 98. 0.00180361 99. -0.00155233 100. -0.00031102 101. -0.00249366 102. -0.00139482 103. 0.00243481 104. -0.00410201 105. 0.00009936 106. 0.00748986 107. 0.00017085 108. 0.00008589 109. 0.00062782 110. 0.00012669 111. 0.00124358 112. -0.00233966 113. -0.00071469 114. -0.00043145 115. 0.00075271 116. -0.00078514 117. 0.00020338 118. 0.00096980 119. -0.00047338 120. -0.00078094 121. 0.00005065 122. -0.00134130 123. 0.00160377 124. 0.00102493 125. -0.00041067 126. -0.00030402 127. -0.00001677 128. -0.00024604 129. -0.00012267 130. 0.00102409 131. -0.00042965 132. -0.00007240 133. -0.00089172 134. 0.00051443 135. 0.00018269 136. 0.00069908 137. -0.00193098 138. 0.00211358 139. -0.00077611 140. 0.00205437 141. -0.00748339 142. 0.00466993 143. 0.00102182 144. -0.00013390 145. -0.00268803 146. 0.00016341 147. 0.00228223 148. -0.00069378 149. 0.00362351 150. -0.00265023 151. -0.00172628 152. 0.00075112 153. 0.00065427 154. -0.00084171 155. 0.00036557 156. 0.00115262 157. 0.00308599 158. 0.00014622 159. -0.00311394 160. -0.00120599 161. -0.00043619 162. 0.00149004 163. -0.00093743 164. -0.00216379 165. -0.00178211 166. 0.00355886 167. 0.00286104 168. -0.04385308 169. -0.04582538 170. 0.00088874 171. -0.42372358 172. -0.42684324 173. -0.46918189 174. -0.47230155 175. -0.41119321 176. 0.01165088 177. 0.03721984 178. 0.01659223 179. 0.00960279 180. 0.03517175 181. 0.01454414 182. -0.01797531 183. -0.02330440 184. -0.01397387 185. -0.01163854 186. -0.00230801 187. -0.00630945 188. 0.00025773 189. -0.00110616 190. -0.00038659 191. -0.00081608 192. -0.00217997 193. -0.00146041 194. 0.00356027 195. 0.00669909 196. 0.00417079 197. 0.00286376 198. 0.00608857 199. 0.00539206 200. 0.00942371 201. 0.00785205 202. 0.00831228 203. 0.00941906 204. 0.00831693 205. 0.00784739 206. -0.00432186 207. -0.00309501 208. -0.00086833 209. -0.00269543 210. -0.00146859 211. 0.02577004 212. 0.02324242 213. 0.02172254 214. 0.01790717 215. 0.01638729 216. -0.02426663 217. -0.01533778 218. -0.02629218 219. -0.01514906 220. -0.02648090 221. -0.02407790 222. 0.00955243 223. 0.01077423 224. 0.00873350 225. 0.01005489 226. 0.01127670 227. 0.00923597 228. -0.00532564 229. -0.00441557 230. -0.00499994 231. -0.00492799 232. -0.00583806 233. -0.00448752 234. -0.00042059 235. -0.00023219 236. 0.00018566 237. -0.00068799 238. -0.00049959 239. -0.00008174 240. 0.00527447 241. 0.00428105 242. 0.00364041 243. 0.00647577 244. 0.00548235 245. 0.00484171 246. -0.00017490 247. -0.00062423 248. 0.00020429 249. 0.00636202 250. 0.00591269 251. 0.00674120 252. -0.01174454 253. -0.00819242 254. -0.00671097 255. -0.01320035 256. -0.01171891 257. 0.02781675 258. 0.02690419 259. 0.01896813 260. 0.02470664 261. 0.02379407 262. 0.01585801 263. -0.01322818 264. -0.01359948 265. -0.01203050 266. -0.01689738 267. -0.01726867 268. -0.01569969 269. 0.00894999 270. 0.00684214 271. 0.01052744 272. 0.00521827 273. 0.00311043 274. 0.00679572 275. -0.00237698 276. 0.00227476 277. 0.00037250 278. 0.00236971 279. 0.00702144 280. 0.00511919 281. -0.00703346 282. -0.00977229 283. -0.00685129 284. -0.00546265 285. -0.00820148 286. -0.00528048 287. 0.00824190 288. 0.01137271 289. -0.02081488 290. 0.00647025 291. 0.00960106 292. -0.02258652 Lambda that maximizes along the TS mode: 0.00020329 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00026772 step = -0.05111787 In cycle 2: lambdaN = -0.00061539 step = 0.00034767 In cycle 3: lambdaN = -0.00115699 step = 0.00054160 In cycle 4: lambdaN = -0.00148979 step = 0.00033280 In cycle 5: lambdaN = -0.00165915 step = 0.00016936 In cycle 6: lambdaN = -0.00184914 step = 0.00018999 In cycle 7: lambdaN = -0.00188393 step = 0.00003479 In cycle 8: lambdaN = -0.00188447 step = 0.00000054 In cycle 9: lambdaN = -0.00188447 step = 0.00000000 Lambda that minimizes along all other modes: -0.00188447 Calculated stepsize too large ( 1.0434 > 0.4667). Scaled with 0.4472. The final length of the internal step .... 0.4667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0273096010 Transforming coordinates: Iter 0: RMS(Cart)= 0.0573379745 RMS(Int)= 0.3683960401 Iter 5: RMS(Cart)= 0.0000000476 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.000775116 Previously predicted energy change .... 0.770486489 Actually observed energy change .... -0.000136337 Ratio of predicted to observed change .... 0.000176949 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001363366 0.0000050000 NO RMS gradient 0.0002973990 0.0001000000 NO MAX gradient 0.0015752177 0.0003000000 NO RMS step 0.0273096010 0.0020000000 NO MAX step 0.1065480564 0.0040000000 NO ........................................................ Max(Bonds) 0.0029 Max(Angles) 1.01 Max(Dihed) 6.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 0.000040 0.0000 1.3312 2. B(C 2,C 1) 1.5220 -0.000387 0.0012 1.5232 3. B(C 3,C 2) 1.5365 -0.000397 0.0002 1.5367 4. B(C 4,C 2) 1.5405 -0.000372 0.0005 1.5410 5. B(C 5,C 4) 1.5284 0.000130 -0.0003 1.5281 6. B(C 6,C 5) 1.5423 0.000269 -0.0002 1.5421 7. B(C 7,C 6) 1.5754 -0.000068 -0.0000 1.5754 8. B(C 8,C 6) 1.4779 0.000613 -0.0023 1.4756 9. B(C 9,C 8) 1.4753 0.000266 -0.0002 1.4751 10. B(C 10,C 9) 1.5254 -0.000936 -0.0001 1.5253 11. B(C 11,C 10) 1.5398 0.000806 -0.0014 1.5384 12. B(C 12,C 11) 1.5425 -0.000276 0.0029 1.5454 13. B(C 13,C 12) 1.5348 -0.000240 0.0011 1.5359 14. B(C 14,C 12) 1.5336 0.000141 -0.0002 1.5334 15. B(C 15,C 8) 1.4616 -0.000313 0.0001 1.4617 16. B(C 15,C 12) 1.5693 0.000279 -0.0012 1.5681 17. B(C 16,C 15) 1.5416 0.000585 -0.0011 1.5405 18. B(C 17,C 16) 1.5320 -0.000309 0.0019 1.5339 19. B(C 18,C 17) 1.5222 -0.000186 0.0003 1.5225 20. B(C 18,C 6) 1.5541 0.000001 0.0004 1.5545 21. B(C 19,C 18) 1.5295 -0.000075 0.0002 1.5297 22. B(C 19,C 2) 1.5375 -0.000033 -0.0005 1.5370 23. B(H 20,C 0) 1.0936 -0.000378 0.0005 1.0941 24. B(H 21,C 0) 1.0911 0.000003 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000080 -0.0002 1.0961 26. B(H 23,C 3) 1.0993 -0.000042 -0.0000 1.0993 27. B(H 24,C 3) 1.1001 -0.000150 0.0001 1.1002 28. B(H 25,C 3) 1.0989 -0.000184 0.0001 1.0989 29. B(H 26,C 4) 1.1000 0.000107 0.0000 1.1000 30. B(H 27,C 4) 1.1026 0.000217 -0.0002 1.1024 31. B(H 28,C 5) 1.1025 0.000039 0.0000 1.1025 32. B(H 29,C 5) 1.0995 -0.000053 0.0000 1.0995 33. B(H 30,C 7) 1.0982 0.000027 0.0002 1.0984 34. B(H 31,C 7) 1.0990 -0.000015 0.0001 1.0991 35. B(H 32,C 7) 1.0978 0.000024 -0.0001 1.0977 36. B(H 33,C 9) 1.0975 -0.000552 0.0005 1.0980 37. B(H 34,C 9) 1.1133 0.000604 -0.0011 1.1122 38. B(H 35,C 10) 1.1002 -0.000080 0.0005 1.1007 39. B(H 36,C 10) 1.0970 -0.000107 -0.0001 1.0969 40. B(H 37,C 11) 1.0993 -0.000050 0.0001 1.0995 41. B(H 38,C 11) 1.0993 -0.000141 -0.0002 1.0991 42. B(H 39,C 13) 1.1009 -0.000005 -0.0002 1.1006 43. B(H 40,C 13) 1.0992 -0.000012 -0.0000 1.0992 44. B(H 41,C 13) 1.1006 0.000246 -0.0003 1.1002 45. B(H 42,C 14) 1.0973 -0.000142 0.0002 1.0975 46. B(H 43,C 14) 1.0996 0.000031 0.0000 1.0996 47. B(H 44,C 14) 1.1003 -0.000038 0.0001 1.1003 48. B(H 45,C 15) 1.1311 0.000071 0.0003 1.1314 49. B(H 46,C 16) 1.0984 0.000052 -0.0002 1.0981 50. B(H 47,C 16) 1.0974 -0.000268 0.0005 1.0978 51. B(H 48,C 17) 1.0985 -0.000018 -0.0001 1.0984 52. B(H 49,C 17) 1.1003 0.000011 -0.0001 1.1002 53. B(H 50,C 18) 1.1050 0.000108 -0.0001 1.1049 54. B(H 51,C 19) 1.1021 -0.000005 0.0001 1.1021 55. B(H 52,C 19) 1.1041 -0.000019 0.0001 1.1042 56. A(C 1,C 0,H 20) 122.30 0.000380 -0.19 122.11 57. A(H 20,C 0,H 21) 116.70 -0.000090 0.03 116.72 58. A(C 1,C 0,H 21) 121.00 -0.000291 0.16 121.16 59. A(C 0,C 1,C 2) 125.39 0.001575 -0.49 124.91 60. A(C 2,C 1,H 22) 116.05 -0.001093 0.40 116.44 61. A(C 0,C 1,H 22) 118.55 -0.000483 0.10 118.65 62. A(C 3,C 2,C 4) 110.95 -0.000019 0.05 111.00 63. A(C 1,C 2,C 4) 109.44 -0.000673 -0.15 109.29 64. A(C 3,C 2,C 19) 110.51 -0.000698 0.11 110.62 65. A(C 4,C 2,C 19) 108.04 0.000539 -0.16 107.89 66. A(C 1,C 2,C 19) 108.48 -0.000140 0.13 108.62 67. A(C 1,C 2,C 3) 109.37 0.000972 0.01 109.38 68. A(H 23,C 3,H 24) 107.83 0.000140 0.01 107.84 69. A(C 2,C 3,H 24) 112.74 -0.000342 0.08 112.82 70. A(C 2,C 3,H 23) 110.28 -0.000006 -0.03 110.25 71. A(C 2,C 3,H 25) 110.58 0.000578 -0.06 110.52 72. A(H 23,C 3,H 25) 107.66 0.000210 -0.05 107.62 73. A(H 24,C 3,H 25) 107.56 -0.000578 0.04 107.60 74. A(C 5,C 4,H 27) 109.78 0.000016 0.01 109.79 75. A(H 26,C 4,H 27) 106.02 -0.000022 -0.05 105.97 76. A(C 5,C 4,H 26) 108.84 0.000342 0.09 108.93 77. A(C 2,C 4,H 26) 109.70 0.000015 0.01 109.71 78. A(C 2,C 4,C 5) 113.37 -0.000531 0.01 113.37 79. A(C 2,C 4,H 27) 108.87 0.000212 -0.07 108.81 80. A(C 4,C 5,H 28) 109.78 -0.000119 -0.02 109.76 81. A(C 4,C 5,C 6) 112.39 0.000430 0.02 112.41 82. A(C 4,C 5,H 29) 108.60 -0.000252 0.06 108.66 83. A(H 28,C 5,H 29) 107.06 0.000167 -0.05 107.00 84. A(C 6,C 5,H 29) 110.17 -0.000011 -0.00 110.17 85. A(C 6,C 5,H 28) 108.70 -0.000225 -0.01 108.69 86. A(C 8,C 6,C 18) 110.92 -0.000062 -0.07 110.85 87. A(C 7,C 6,C 18) 111.33 0.000119 0.07 111.40 88. A(C 5,C 6,C 18) 110.81 -0.000279 0.13 110.94 89. A(C 7,C 6,C 8) 98.84 -0.000119 -0.17 98.67 90. A(C 5,C 6,C 8) 114.71 0.000395 -0.08 114.63 91. A(C 5,C 6,C 7) 109.70 -0.000023 0.10 109.79 92. A(H 30,C 7,H 32) 108.92 0.000025 -0.02 108.90 93. A(C 6,C 7,H 32) 110.02 -0.000141 0.16 110.18 94. A(H 30,C 7,H 31) 107.62 -0.000004 0.05 107.67 95. A(C 6,C 7,H 31) 113.74 -0.000005 -0.08 113.66 96. A(C 6,C 7,H 30) 107.59 0.000009 -0.14 107.45 97. A(H 31,C 7,H 32) 108.83 0.000118 0.02 108.85 98. A(C 6,C 8,C 9) 120.70 0.000400 0.31 121.00 99. A(C 6,C 8,C 15) 121.81 -0.000046 -0.12 121.69 100. A(C 9,C 8,C 15) 117.48 -0.000356 -0.18 117.30 101. A(C 8,C 9,C 10) 116.44 0.000587 -1.01 115.43 102. A(C 10,C 9,H 34) 111.87 0.000560 -0.14 111.73 103. A(H 33,C 9,H 34) 103.84 -0.000221 0.54 104.38 104. A(C 8,C 9,H 34) 102.37 -0.000641 0.76 103.13 105. A(C 10,C 9,H 33) 110.79 -0.000838 0.26 111.05 106. A(C 8,C 9,H 33) 110.53 0.000513 -0.26 110.27 107. A(C 9,C 10,C 11) 115.47 -0.000112 -0.25 115.22 108. A(H 35,C 10,H 36) 105.11 -0.000585 0.25 105.35 109. A(C 11,C 10,H 36) 111.19 0.000558 -0.11 111.08 110. A(C 9,C 10,H 36) 107.98 -0.000170 0.21 108.19 111. A(C 11,C 10,H 35) 109.71 0.000413 0.06 109.77 112. A(C 9,C 10,H 35) 106.79 -0.000186 -0.10 106.69 113. A(C 10,C 11,C 12) 115.34 -0.000358 0.01 115.35 114. A(H 37,C 11,H 38) 105.51 -0.000191 0.03 105.55 115. A(C 12,C 11,H 38) 108.47 0.000012 0.31 108.78 116. A(C 10,C 11,H 38) 108.08 0.000215 -0.20 107.87 117. A(C 12,C 11,H 37) 107.95 0.000005 -0.10 107.85 118. A(C 10,C 11,H 37) 111.03 0.000321 -0.04 110.98 119. A(C 11,C 12,C 14) 107.68 -0.000378 0.17 107.85 120. A(C 11,C 12,C 13) 110.87 -0.000089 -0.23 110.64 121. A(C 14,C 12,C 15) 110.06 0.000030 -0.06 110.00 122. A(C 13,C 12,C 15) 108.74 -0.000221 -0.15 108.59 123. A(C 11,C 12,C 15) 110.33 0.000291 0.43 110.76 124. A(C 13,C 12,C 14) 109.16 0.000372 -0.16 108.99 125. A(H 39,C 13,H 41) 108.33 0.000133 -0.06 108.27 126. A(H 40,C 13,H 41) 107.04 0.000144 -0.06 106.98 127. A(C 12,C 13,H 41) 112.72 -0.000417 0.11 112.84 128. A(H 39,C 13,H 40) 107.24 -0.000029 -0.03 107.21 129. A(C 12,C 13,H 40) 109.58 0.000078 -0.08 109.50 130. A(C 12,C 13,H 39) 111.67 0.000109 0.11 111.78 131. A(H 43,C 14,H 44) 107.65 -0.000023 0.00 107.66 132. A(H 42,C 14,H 44) 108.64 -0.000030 0.01 108.64 133. A(C 12,C 14,H 44) 111.40 -0.000038 -0.04 111.36 134. A(H 42,C 14,H 43) 107.35 -0.000066 0.05 107.41 135. A(C 12,C 14,H 43) 108.75 -0.000097 0.02 108.78 136. A(C 12,C 14,H 42) 112.84 0.000242 -0.04 112.80 137. A(C 12,C 15,C 16) 114.78 0.000145 -0.38 114.40 138. A(C 8,C 15,C 16) 119.20 -0.000024 0.01 119.21 139. A(C 16,C 15,H 45) 107.82 0.000289 -0.06 107.76 140. A(C 12,C 15,H 45) 104.33 -0.000199 0.45 104.78 141. A(C 8,C 15,H 45) 92.82 -0.000205 -0.03 92.80 142. A(C 8,C 15,C 12) 113.97 -0.000072 0.14 114.12 143. A(C 15,C 16,C 17) 116.17 -0.000044 0.29 116.45 144. A(H 46,C 16,H 47) 105.49 0.000180 -0.14 105.34 145. A(C 17,C 16,H 47) 109.05 -0.000653 -0.01 109.05 146. A(C 15,C 16,H 47) 108.53 0.000486 -0.33 108.20 147. A(C 17,C 16,H 46) 110.06 0.000009 0.26 110.32 148. A(C 15,C 16,H 46) 107.00 0.000066 -0.11 106.89 149. A(C 16,C 17,C 18) 112.94 0.000097 0.48 113.41 150. A(C 18,C 17,H 49) 108.65 -0.000134 -0.16 108.49 151. A(C 16,C 17,H 49) 110.42 0.000095 -0.14 110.27 152. A(C 18,C 17,H 48) 109.68 0.000015 -0.26 109.42 153. A(C 16,C 17,H 48) 109.52 -0.000109 0.06 109.57 154. A(H 48,C 17,H 49) 105.36 0.000032 -0.01 105.35 155. A(C 6,C 18,C 17) 110.47 -0.000039 0.26 110.72 156. A(C 19,C 18,H 50) 108.10 0.000112 -0.01 108.10 157. A(C 17,C 18,H 50) 108.76 0.000146 0.04 108.79 158. A(C 6,C 18,H 50) 106.23 -0.000089 -0.07 106.16 159. A(C 17,C 18,C 19) 111.03 -0.000233 -0.20 110.83 160. A(C 6,C 18,C 19) 112.06 0.000118 -0.03 112.04 161. A(H 51,C 19,H 52) 105.73 0.000112 0.03 105.76 162. A(C 18,C 19,H 52) 109.14 -0.000084 -0.04 109.10 163. A(C 2,C 19,H 52) 108.80 -0.000058 -0.01 108.78 164. A(C 18,C 19,H 51) 108.18 -0.000020 0.02 108.20 165. A(C 2,C 19,H 51) 109.67 0.000271 -0.02 109.65 166. A(C 2,C 19,C 18) 114.92 -0.000197 0.02 114.95 167. D(H 22,C 1,C 0,H 21) 0.82 0.000245 -0.27 0.55 168. D(C 2,C 1,C 0,H 21) 179.70 0.000208 0.26 179.96 169. D(C 2,C 1,C 0,H 20) -0.28 0.000037 0.41 0.13 170. D(H 22,C 1,C 0,H 20) -179.16 0.000074 -0.13 -179.28 171. D(C 4,C 2,C 1,C 0) 56.00 0.000299 3.84 59.85 0.42 172. D(C 3,C 2,C 1,C 0) -65.73 0.000133 3.87 -61.86 0.43 173. D(C 4,C 2,C 1,H 22) -125.09 0.000269 4.36 -120.73 0.47 174. D(C 3,C 2,C 1,H 22) 113.17 0.000103 4.39 117.56 0.47 175. D(C 19,C 2,C 1,C 0) 173.67 0.000488 3.65 177.32 0.41 176. D(H 24,C 3,C 2,C 19) -59.12 -0.000059 0.00 -59.12 177. D(H 24,C 3,C 2,C 1) -178.48 -0.000067 -0.24 -178.71 178. D(H 24,C 3,C 2,C 4) 60.70 0.000147 -0.09 60.62 179. D(H 23,C 3,C 2,C 19) 61.47 -0.000115 0.05 61.52 180. D(H 23,C 3,C 2,C 1) -57.89 -0.000123 -0.19 -58.08 181. D(H 23,C 3,C 2,C 4) -178.71 0.000091 -0.04 -178.75 182. D(H 26,C 4,C 2,C 19) 176.78 -0.000054 0.41 177.19 183. D(H 26,C 4,C 2,C 3) 55.50 0.000471 0.34 55.84 184. D(H 26,C 4,C 2,C 1) -65.28 -0.000287 0.40 -64.89 185. D(C 5,C 4,C 2,C 3) -66.40 0.000385 0.21 -66.18 186. D(C 5,C 4,C 2,C 1) 172.83 -0.000373 0.26 173.09 187. D(C 5,C 4,C 2,C 19) 54.89 -0.000140 0.28 55.17 188. D(H 28,C 5,C 4,H 27) -173.22 -0.000006 -0.07 -173.29 189. D(H 28,C 5,C 4,H 26) -57.59 0.000169 -0.08 -57.66 190. D(H 28,C 5,C 4,C 2) 64.78 0.000077 0.00 64.79 191. D(C 6,C 5,C 4,H 27) 65.67 0.000075 -0.06 65.61 192. D(C 6,C 5,C 4,H 26) -178.70 0.000250 -0.07 -178.76 193. D(C 6,C 5,C 4,C 2) -56.32 0.000159 0.01 -56.31 194. D(C 7,C 6,C 5,H 29) 49.97 0.000069 -0.46 49.50 195. D(C 8,C 6,C 5,C 4) 178.57 0.000050 -0.36 178.21 196. D(C 7,C 6,C 5,C 4) -71.29 0.000106 -0.55 -71.84 197. D(C 7,C 6,C 5,H 28) 166.98 0.000132 -0.53 166.45 198. D(C 8,C 6,C 5,H 29) -60.17 0.000013 -0.27 -60.45 199. D(C 8,C 6,C 5,H 28) 56.84 0.000076 -0.35 56.50 200. D(H 31,C 7,C 6,C 8) -42.33 0.000233 -1.78 -44.11 201. D(H 31,C 7,C 6,C 5) -162.65 -0.000145 -1.64 -164.29 202. D(H 30,C 7,C 6,C 18) -44.76 0.000146 -1.84 -46.60 203. D(H 30,C 7,C 6,C 8) -161.42 0.000234 -1.70 -163.13 204. D(H 31,C 7,C 6,C 18) 74.33 0.000145 -1.92 72.41 205. D(H 30,C 7,C 6,C 5) 78.25 -0.000144 -1.57 76.69 206. D(C 15,C 8,C 6,C 7) 92.35 -0.000054 -0.74 91.61 207. D(C 15,C 8,C 6,C 5) -151.10 0.000007 -0.76 -151.86 208. D(C 9,C 8,C 6,C 18) 156.44 0.000043 -1.71 154.73 209. D(C 9,C 8,C 6,C 7) -86.59 0.000095 -1.74 -88.33 210. D(C 9,C 8,C 6,C 5) 29.96 0.000156 -1.76 28.20 211. D(H 34,C 9,C 8,C 6) 75.43 -0.000706 2.18 77.61 212. D(H 33,C 9,C 8,C 15) 146.34 -0.000199 0.43 146.77 213. D(H 33,C 9,C 8,C 6) -34.67 -0.000339 1.39 -33.28 214. D(C 10,C 9,C 8,C 15) 18.79 0.000008 1.15 19.94 215. D(C 10,C 9,C 8,C 6) -162.23 -0.000132 2.11 -160.12 216. D(H 35,C 10,C 9,H 33) -47.27 -0.000069 -3.44 -50.71 217. D(H 35,C 10,C 9,C 8) 80.16 0.000390 -4.44 75.72 218. D(C 11,C 10,C 9,H 34) 75.10 0.000068 -4.01 71.09 219. D(C 11,C 10,C 9,C 8) -42.12 0.000072 -4.27 -46.39 220. D(H 35,C 10,C 9,H 34) -162.62 0.000386 -4.18 -166.80 221. D(C 11,C 10,C 9,H 33) -169.55 -0.000387 -3.27 -172.82 222. D(H 37,C 11,C 10,H 36) 14.11 -0.000153 5.83 19.94 223. D(H 37,C 11,C 10,H 35) 129.95 -0.000292 6.10 136.05 224. D(H 37,C 11,C 10,C 9) -109.35 -0.000297 5.84 -103.51 225. D(C 12,C 11,C 10,H 36) 137.29 -0.000159 5.66 142.95 226. D(C 12,C 11,C 10,H 35) -106.87 -0.000298 5.94 -100.94 227. D(C 12,C 11,C 10,C 9) 13.83 -0.000303 5.67 19.50 228. D(C 13,C 12,C 11,C 10) -87.93 0.000389 -4.05 -91.97 229. D(C 13,C 12,C 11,H 37) 36.87 0.000559 -4.18 32.69 230. D(C 14,C 12,C 11,H 38) 31.39 0.000176 -3.81 27.58 231. D(C 14,C 12,C 11,H 37) -82.48 0.000390 -3.96 -86.43 232. D(C 14,C 12,C 11,C 10) 152.73 0.000220 -3.82 148.91 233. D(C 13,C 12,C 11,H 38) 150.74 0.000345 -4.03 146.70 234. D(H 40,C 13,C 12,C 15) 172.48 -0.000027 0.23 172.71 235. D(H 40,C 13,C 12,C 14) 52.40 -0.000152 0.49 52.89 236. D(H 40,C 13,C 12,C 11) -66.05 0.000134 0.52 -65.53 237. D(H 39,C 13,C 12,C 15) 53.81 -0.000109 0.25 54.06 238. D(H 39,C 13,C 12,C 14) -66.27 -0.000234 0.51 -65.76 239. D(H 39,C 13,C 12,C 11) 175.27 0.000051 0.54 175.81 240. D(H 43,C 14,C 12,C 15) 170.53 -0.000033 1.26 171.79 241. D(H 43,C 14,C 12,C 13) -70.20 -0.000057 0.93 -69.27 242. D(H 43,C 14,C 12,C 11) 50.23 -0.000174 0.67 50.89 243. D(H 42,C 14,C 12,C 15) -70.47 -0.000030 1.31 -69.16 244. D(H 42,C 14,C 12,C 13) 48.79 -0.000054 0.99 49.79 245. D(H 42,C 14,C 12,C 11) 169.22 -0.000171 0.72 169.95 246. D(C 16,C 15,C 12,C 14) 42.03 -0.000030 0.87 42.90 247. D(C 16,C 15,C 12,C 13) -77.49 -0.000367 1.20 -76.29 248. D(C 16,C 15,C 12,C 11) 160.72 -0.000297 1.31 162.03 249. D(C 8,C 15,C 12,C 14) -175.47 0.000027 0.61 -174.86 250. D(C 8,C 15,C 12,C 13) 65.01 -0.000310 0.94 65.94 251. D(C 8,C 15,C 12,C 11) -56.79 -0.000240 1.05 -55.73 252. D(H 45,C 15,C 8,C 6) 104.64 0.000504 -1.20 103.44 253. D(C 16,C 15,C 8,C 9) 171.37 0.000161 -0.11 171.25 254. D(C 16,C 15,C 8,C 6) -7.61 0.000297 -1.12 -8.73 255. D(C 12,C 15,C 8,C 9) 30.65 0.000034 0.32 30.97 256. D(C 12,C 15,C 8,C 6) -148.32 0.000171 -0.69 -149.01 257. D(H 46,C 16,C 15,H 45) 27.32 -0.000271 3.82 31.14 258. D(H 46,C 16,C 15,C 12) -88.45 -0.000301 3.52 -84.93 259. D(H 46,C 16,C 15,C 8) 131.14 -0.000347 3.76 134.90 260. D(C 17,C 16,C 15,H 45) -96.04 -0.000305 3.37 -92.67 261. D(C 17,C 16,C 15,C 12) 148.19 -0.000334 3.07 151.26 262. D(C 17,C 16,C 15,C 8) 7.78 -0.000380 3.31 11.09 263. D(H 48,C 17,C 16,H 47) -89.52 0.000473 -3.74 -93.25 264. D(H 48,C 17,C 16,H 46) 25.75 0.000324 -3.77 21.98 265. D(H 48,C 17,C 16,C 15) 147.51 0.000387 -3.51 144.00 266. D(C 18,C 17,C 16,H 47) 147.94 0.000467 -3.77 144.16 267. D(C 18,C 17,C 16,H 46) -96.79 0.000317 -3.80 -100.60 268. D(C 18,C 17,C 16,C 15) 24.96 0.000380 -3.54 21.42 269. D(C 19,C 18,C 17,H 49) -59.62 -0.000138 1.81 -57.81 270. D(C 19,C 18,C 17,H 48) 55.06 -0.000166 1.57 56.63 271. D(C 19,C 18,C 17,C 16) 177.52 -0.000228 1.79 179.31 272. D(C 6,C 18,C 17,H 49) 65.34 -0.000183 1.83 67.17 273. D(C 6,C 18,C 17,H 48) -179.98 -0.000211 1.59 -178.39 274. D(C 6,C 18,C 17,C 16) -57.52 -0.000273 1.81 -55.71 275. D(C 19,C 18,C 6,C 8) -178.64 -0.000185 0.38 -178.27 276. D(C 19,C 18,C 6,C 7) 72.34 -0.000072 0.57 72.92 277. D(C 19,C 18,C 6,C 5) -50.04 0.000071 0.32 -49.72 278. D(C 17,C 18,C 6,C 8) 56.99 0.000062 0.46 57.44 279. D(C 17,C 18,C 6,C 7) -52.03 0.000174 0.65 -51.38 280. D(C 17,C 18,C 6,C 5) -174.41 0.000317 0.40 -174.01 281. D(H 51,C 19,C 18,H 50) 59.33 0.000108 0.12 59.45 282. D(H 51,C 19,C 18,C 17) -59.89 -0.000003 0.20 -59.69 283. D(H 51,C 19,C 18,C 6) 176.06 0.000136 0.03 176.08 284. D(C 2,C 19,C 18,H 50) -63.58 -0.000094 0.12 -63.47 285. D(C 2,C 19,C 18,C 17) 177.20 -0.000204 0.19 177.40 286. D(C 2,C 19,C 18,C 6) 53.15 -0.000066 0.02 53.17 287. D(H 51,C 19,C 2,C 4) -175.99 -0.000160 -0.33 -176.32 288. D(H 51,C 19,C 2,C 3) -54.43 -0.000265 -0.30 -54.73 289. D(H 51,C 19,C 2,C 1) 65.46 0.000419 -0.14 65.32 290. D(C 18,C 19,C 2,C 4) -53.88 -0.000117 -0.30 -54.19 291. D(C 18,C 19,C 2,C 3) 67.68 -0.000222 -0.27 67.40 292. D(C 18,C 19,C 2,C 1) -172.43 0.000462 -0.11 -172.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.667 %) Internal coordinates : 0.000 s ( 0.186 %) B/P matrices and projection : 0.011 s (45.635 %) Hessian update/contruction : 0.002 s ( 6.755 %) Making the step : 0.006 s (25.941 %) Converting the step to Cartesian: 0.001 s ( 2.810 %) Storing new data : 0.000 s ( 0.174 %) Checking convergence : 0.000 s ( 0.178 %) Final printing : 0.003 s (10.646 %) Total time : 0.024 s Time for energy+gradient : 74.429 s Time for complete geometry iter : 74.749 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.662265 -0.309926 -1.382658 C 4.485235 -0.931681 -1.389417 C 3.310686 -0.584245 -0.483918 C 3.717748 -0.795208 0.982843 C 2.888766 0.876505 -0.735417 C 1.611214 1.274184 0.002761 C 0.423290 0.352392 -0.339528 C -0.068726 0.639456 -1.808299 C -0.826721 0.667010 0.379182 C -1.120076 2.040932 0.830095 C -2.164241 2.158522 1.935953 C -3.438607 1.325019 1.719448 C -3.298854 0.164230 0.709609 C -3.691149 0.624588 -0.702169 C -4.245839 -0.959005 1.148776 C -1.822329 -0.362645 0.672501 C -1.660099 -1.761954 0.049496 C -0.315920 -2.051117 -0.630026 C 0.807953 -1.142126 -0.151987 C 2.123457 -1.488517 -0.851553 H 5.877663 0.520209 -0.703268 H 6.463498 -0.610618 -2.059398 H 4.334807 -1.764537 -2.085923 H 4.037317 -1.834679 1.143267 H 2.900437 -0.581259 1.687582 H 4.562400 -0.143249 1.245768 H 3.700925 1.554317 -0.433786 H 2.755539 1.026372 -1.819472 H 1.783468 1.239170 1.091129 H 1.368044 2.316004 -0.250869 H 0.646641 0.165507 -2.493884 H -1.064061 0.228465 -2.028340 H -0.081343 1.720395 -1.999058 H -0.191362 2.556552 1.107859 H -1.448855 2.548707 -0.103269 H -1.671992 1.851180 2.871227 H -2.404688 3.220385 2.069550 H -4.274652 1.959588 1.392067 H -3.744127 0.914141 2.691953 H -3.527424 -0.166374 -1.449831 H -4.761274 0.874844 -0.722364 H -3.144830 1.523209 -1.025492 H -4.343470 -1.751576 0.395891 H -5.247096 -0.534516 1.311309 H -3.917719 -1.412312 2.096199 H -1.513169 -0.430663 1.758722 H -1.849558 -2.491659 0.847965 H -2.469049 -1.910607 -0.677646 H -0.035251 -3.099638 -0.461484 H -0.409494 -1.946515 -1.721205 H 0.947566 -1.289829 0.934011 H 2.370637 -2.537341 -0.620191 H 1.972419 -1.450087 -1.944711 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.700130 -0.585675 -2.612845 1 C 6.0000 0 12.011 8.475865 -1.760623 -2.625618 2 C 6.0000 0 12.011 6.256290 -1.104064 -0.914472 3 C 6.0000 0 12.011 7.025525 -1.502726 1.857304 4 C 6.0000 0 12.011 5.458977 1.656354 -1.389737 5 C 6.0000 0 12.011 3.044753 2.407859 0.005218 6 C 6.0000 0 12.011 0.799902 0.665925 -0.641615 7 C 6.0000 0 12.011 -0.129874 1.208398 -3.417191 8 C 6.0000 0 12.011 -1.562277 1.260465 0.716550 9 C 6.0000 0 12.011 -2.116636 3.856802 1.568653 10 C 6.0000 0 12.011 -4.089822 4.079016 3.658421 11 C 6.0000 0 12.011 -6.498026 2.503923 3.249285 12 C 6.0000 0 12.011 -6.233930 0.310350 1.340966 13 C 6.0000 0 12.011 -6.975261 1.180300 -1.326906 14 C 6.0000 0 12.011 -8.023474 -1.812256 2.170871 15 C 6.0000 0 12.011 -3.443703 -0.685299 1.270843 16 C 6.0000 0 12.011 -3.137132 -3.329611 0.093535 17 C 6.0000 0 12.011 -0.597002 -3.876050 -1.190577 18 C 6.0000 0 12.011 1.526810 -2.158305 -0.287213 19 C 6.0000 0 12.011 4.012752 -2.812889 -1.609203 20 H 1.0000 0 1.008 11.107173 0.983053 -1.328984 21 H 1.0000 0 1.008 12.214242 -1.153901 -3.891699 22 H 1.0000 0 1.008 8.191599 -3.334492 -3.941824 23 H 1.0000 0 1.008 7.629423 -3.467040 2.160462 24 H 1.0000 0 1.008 5.481032 -1.098420 3.189068 25 H 1.0000 0 1.008 8.621686 -0.270701 2.354160 26 H 1.0000 0 1.008 6.993735 2.937233 -0.819737 27 H 1.0000 0 1.008 5.207214 1.939562 -3.438305 28 H 1.0000 0 1.008 3.370266 2.341691 2.061935 29 H 1.0000 0 1.008 2.585228 4.376613 -0.474073 30 H 1.0000 0 1.008 1.221975 0.312763 -4.712758 31 H 1.0000 0 1.008 -2.010784 0.431737 -3.833007 32 H 1.0000 0 1.008 -0.153716 3.251076 -3.777672 33 H 1.0000 0 1.008 -0.361622 4.831184 2.093550 34 H 1.0000 0 1.008 -2.737939 4.816358 -0.195150 35 H 1.0000 0 1.008 -3.159607 3.498224 5.425833 36 H 1.0000 0 1.008 -4.544202 6.085645 3.910883 37 H 1.0000 0 1.008 -8.077921 3.703084 2.630626 38 H 1.0000 0 1.008 -7.075374 1.727477 5.087053 39 H 1.0000 0 1.008 -6.665865 -0.314402 -2.739783 40 H 1.0000 0 1.008 -8.997504 1.653216 -1.365070 41 H 1.0000 0 1.008 -5.942867 2.878448 -1.937899 42 H 1.0000 0 1.008 -8.207968 -3.309999 0.748125 43 H 1.0000 0 1.008 -9.915575 -1.010088 2.478015 44 H 1.0000 0 1.008 -7.403416 -2.668882 3.961242 45 H 1.0000 0 1.008 -2.859476 -0.813836 3.323503 46 H 1.0000 0 1.008 -3.495159 -4.708552 1.602421 47 H 1.0000 0 1.008 -4.665827 -3.610525 -1.280566 48 H 1.0000 0 1.008 -0.066614 -5.857468 -0.872078 49 H 1.0000 0 1.008 -0.773832 -3.678381 -3.252607 50 H 1.0000 0 1.008 1.790641 -2.437424 1.765025 51 H 1.0000 0 1.008 4.479855 -4.794880 -1.171991 52 H 1.0000 0 1.008 3.727331 -2.740267 -3.674970 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331174517661 0.00000000 0.00000000 C 2 1 0 1.523221956469 124.90734593 0.00000000 C 3 2 1 1.536747169933 109.37964529 298.13748264 C 3 2 1 1.541122667677 109.28646657 59.84640872 C 5 3 2 1.528135125311 113.37302795 173.09331875 C 6 5 3 1.542084607932 112.41024376 303.68812903 C 7 6 5 1.575365319425 109.79240761 288.14798473 C 7 6 5 1.475823851225 114.64179249 178.19543831 C 9 7 6 1.475480304769 121.04640134 28.19613174 C 10 9 7 1.525460690763 115.43029321 199.85027481 C 11 10 9 1.538054522884 115.04442747 313.64246797 C 12 11 10 1.544906940854 115.10259939 19.51372486 C 13 12 11 1.535884260759 110.64166851 268.03651893 C 13 12 11 1.533396715498 107.89725765 148.91286783 C 9 7 6 1.462004964951 121.62497269 208.14879914 C 16 9 7 1.540299162371 119.13952929 351.30279833 C 17 16 9 1.533682765935 116.28268202 11.07089898 C 18 17 16 1.522457559729 113.28439725 21.42292310 C 19 18 17 1.529682946133 110.85716977 179.33235070 H 1 2 3 1.094116813976 122.11404782 0.12615334 H 1 2 3 1.091040041521 121.16221389 179.95873113 H 2 1 3 1.096082849393 118.65141581 180.58944935 H 4 3 2 1.099253809053 110.24969169 301.92005825 H 4 3 2 1.100194912690 112.82470197 181.28536969 H 4 3 2 1.098916695541 110.51880228 60.76888966 H 5 3 2 1.100005582294 109.70468103 295.11276900 H 5 3 2 1.102445396960 108.80850219 50.62277735 H 6 5 3 1.102470445483 109.75450519 64.78309664 H 6 5 3 1.099476600962 108.66655183 181.47790145 H 8 7 6 1.098364342258 107.45215921 76.68052946 H 8 7 6 1.099101099805 113.66250761 195.69968187 H 8 7 6 1.097714373959 110.18456720 318.16814897 H 10 9 7 1.097964411816 110.26922129 326.70623354 H 10 9 7 1.112249946195 103.14544066 77.66268003 H 11 10 9 1.100684034911 106.75906115 75.73595264 H 11 10 9 1.096911473070 108.23756858 188.71866268 H 12 11 10 1.099466036931 111.05001203 256.52135932 H 12 11 10 1.099058030877 107.96055382 141.27703277 H 14 13 12 1.100647961199 111.77783319 175.77046282 H 14 13 12 1.099183010313 109.49945515 294.42754963 H 14 13 12 1.100237657667 112.83645572 53.46018589 H 15 13 12 1.097513675072 112.79618290 169.97604191 H 15 13 12 1.099601594022 108.77753842 50.92028859 H 15 13 12 1.100345778110 111.35906301 292.43518085 H 16 9 7 1.131407293041 92.80139609 103.43850180 H 17 16 9 1.098141455344 106.94190924 134.86904899 H 17 16 9 1.097832119033 108.25827105 247.92607531 H 18 17 16 1.098443787249 109.62928732 144.00596492 H 18 17 16 1.100168116214 110.30238293 259.57300834 H 19 18 17 1.104852681278 108.78976435 60.60134518 H 20 19 18 1.102115977615 108.20194657 300.30369038 H 20 19 18 1.104210976413 109.10115024 54.91505961 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515555274834 0.00000000 0.00000000 C 2 1 0 2.878472338902 124.90734593 0.00000000 C 3 2 1 2.904031288252 109.37964529 298.13748264 C 3 2 1 2.912299780688 109.28646657 59.84640872 C 5 3 2 2.887756882464 113.37302795 173.09331875 C 6 5 3 2.914117584326 112.41024376 303.68812903 C 7 6 5 2.977009014590 109.79240761 288.14798473 C 7 6 5 2.788902900725 114.64179249 178.19543831 C 9 7 6 2.788253692009 121.04640134 28.19613174 C 10 9 7 2.882702933605 115.43029321 199.85027481 C 11 10 9 2.906501827291 115.04442747 313.64246797 C 12 11 10 2.919451020608 115.10259939 19.51372486 C 13 12 11 2.902400626235 110.64166851 268.03651893 C 13 12 11 2.897699846945 107.89725765 148.91286783 C 9 7 6 2.762788990191 121.62497269 208.14879914 C 16 9 7 2.910743581190 119.13952929 351.30279833 C 17 16 9 2.898240403932 116.28268202 11.07089898 C 18 17 16 2.877027838405 113.28439725 21.42292310 C 19 18 17 2.890681839922 110.85716977 179.33235070 H 1 2 3 2.067581136933 122.11404782 0.12615334 H 1 2 3 2.061766879616 121.16221389 179.95873113 H 2 1 3 2.071296405441 118.65141581 180.58944935 H 4 3 2 2.077288650780 110.24969169 301.92005825 H 4 3 2 2.079067078917 112.82470197 181.28536969 H 4 3 2 2.076651598566 110.51880228 60.76888966 H 5 3 2 2.078709296320 109.70468103 295.11276900 H 5 3 2 2.083319877857 108.80850219 50.62277735 H 6 5 3 2.083367212706 109.75450519 64.78309664 H 6 5 3 2.077709666472 108.66655183 181.47790145 H 8 7 6 2.075607802132 107.45215921 76.68052946 H 8 7 6 2.077000072123 113.66250761 195.69968187 H 8 7 6 2.074379540050 110.18456720 318.16814897 H 10 9 7 2.074852043124 110.26922129 326.70623354 H 10 9 7 2.101847790776 103.14544066 77.66268003 H 11 10 9 2.079991385961 106.75906115 75.73595264 H 11 10 9 2.072862277258 108.23756858 188.71866268 H 12 11 10 2.077689703347 111.05001203 256.52135932 H 12 11 10 2.076918683644 107.96055382 141.27703277 H 14 13 12 2.079923216525 111.77783319 175.77046282 H 14 13 12 2.077154860551 109.49945515 294.42754963 H 14 13 12 2.079147855218 112.83645572 53.46018589 H 15 13 12 2.074000274120 112.79618290 169.97604191 H 15 13 12 2.077945869125 108.77753842 50.92028859 H 15 13 12 2.079352173245 111.35906301 292.43518085 H 16 9 7 2.138049929769 92.80139609 103.43850180 H 17 16 9 2.075186606905 106.94190924 134.86904899 H 17 16 9 2.074602045996 108.25827105 247.92607531 H 18 17 16 2.075757931407 109.62928732 144.00596492 H 18 17 16 2.079016440916 110.30238293 259.57300834 H 19 18 17 2.087868985944 108.78976435 60.60134518 H 20 19 18 2.082697365511 108.20194657 300.30369038 H 20 19 18 2.086656339490 109.10115024 54.91505961 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19242 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43732 la=0 lb=0: 6667 shell pairs la=1 lb=0: 7363 shell pairs la=1 lb=1: 2054 shell pairs la=2 lb=0: 1959 shell pairs la=2 lb=1: 1056 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1740.399753739271 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.771e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.032 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554370 Total number of batches ... 8683 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57740 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124936 Total number of batches ... 999 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242983 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4585 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7643042624538339 0.00e+00 1.35e-04 5.89e-03 2.48e-02 0.700 5.3 2 -780.7658178275848968 -1.51e-03 1.21e-04 5.35e-03 2.01e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7670721979859536 -1.25e-03 1.07e-04 4.84e-03 1.57e-02 0.700 2.3 4 -780.7680517937430977 -9.80e-04 2.80e-04 1.25e-02 1.16e-02 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7707837958771506 -2.73e-03 2.57e-05 8.29e-04 9.56e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7708000048617123 -1.62e-05 1.53e-05 4.52e-04 2.34e-04 5.3 7 -780.7708037365293876 -3.73e-06 7.25e-06 2.46e-04 7.42e-05 3.2 8 -780.7708041555895306 -4.19e-07 2.39e-06 9.58e-05 1.19e-05 2.9 9 -780.7708041844023228 -2.88e-08 9.91e-07 2.94e-05 9.21e-06 2.6 10 -780.7708041927091926 -8.31e-09 2.34e-07 1.19e-05 3.54e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.075 sec) Old exchange energy : -62.120807583 Eh New exchange energy : -62.120773151 Eh Exchange energy change after final integration : 0.000034432 Eh Total energy after final integration : -780.770769761 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77076976086232 Eh -21245.85276 eV Components: Nuclear Repulsion : 1740.39975373927086 Eh 47358.68497 eV Electronic Energy : -2521.17055793198006 Eh -68604.53867 eV One Electron Energy: -4489.92068344658674 Eh -122176.95315 eV Two Electron Energy: 1968.75012551460668 Eh 53572.41448 eV Virial components: Potential Energy : -1551.94903177946003 Eh -42230.68012 eV Kinetic Energy : 771.17826201859771 Eh 20984.82736 eV Virial Ratio : 2.01243876832985 DFT components: N(Alpha) : 75.999969885455 electrons N(Beta) : 75.999969885455 electrons N(Total) : 151.999939770911 electrons E(XC) : -58.010690343382 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3069e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1920e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3400e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5614e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.5410e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8507e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 38.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1808, -0.0200, -0.0034) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770769760862 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.0 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000170141 -0.000259733 0.000242275 2 C : -0.000271072 0.000916438 -0.000572030 3 C : 0.000045817 -0.000362899 0.000351624 4 C : -0.000241956 -0.000024649 -0.000142983 5 C : 0.000225314 0.000154210 -0.000145927 6 C : 0.000014769 -0.000092418 -0.000171288 7 C : -0.000400724 -0.000064637 -0.000603644 8 C : 0.000148103 0.000140129 -0.000025077 9 C : 0.000726204 0.000096482 0.000365729 10 C : -0.001272233 -0.000535738 0.000523522 11 C : 0.000835145 0.000157432 -0.000469592 12 C : -0.000666822 -0.000848592 -0.000509544 13 C : 0.000093171 0.000486018 -0.000081974 14 C : 0.000266204 0.000071299 -0.000004756 15 C : -0.000198707 0.000018270 -0.000219204 16 C : 0.000224340 0.000664284 -0.000527235 17 C : -0.000336065 -0.000696056 0.000674520 18 C : -0.000064196 0.000925696 -0.000554897 19 C : -0.000007809 -0.000202793 0.000508755 20 C : 0.000203730 -0.000496293 0.000439693 21 H : 0.000038413 -0.000102474 -0.000033171 22 H : -0.000051638 0.000042665 -0.000086588 23 H : 0.000024412 -0.000086912 0.000050919 24 H : -0.000064298 0.000006602 -0.000031935 25 H : 0.000060811 0.000130656 -0.000039231 26 H : -0.000149135 -0.000018367 0.000188393 27 H : 0.000160893 -0.000053876 -0.000031618 28 H : -0.000031714 0.000071296 -0.000067655 29 H : 0.000028463 -0.000061588 0.000032857 30 H : 0.000141007 -0.000085495 -0.000005472 31 H : -0.000048276 -0.000102166 0.000006093 32 H : -0.000055689 0.000001046 0.000072140 33 H : -0.000064311 0.000009656 0.000072096 34 H : -0.000128384 -0.000121776 0.000417796 35 H : 0.000644465 0.000125591 -0.000331844 36 H : 0.000186888 0.000739751 0.000107675 37 H : 0.000433482 -0.000028804 -0.000068587 38 H : -0.000595307 -0.000550166 0.000604682 39 H : 0.000103135 0.000048870 -0.000130075 40 H : 0.000089156 0.000026146 -0.000070487 41 H : -0.000004274 -0.000077831 -0.000023750 42 H : -0.000189088 -0.000096648 0.000023995 43 H : -0.000137059 0.000087119 0.000132496 44 H : -0.000014154 0.000067698 0.000105185 45 H : -0.000010059 0.000054535 -0.000045852 46 H : -0.000317471 0.000221588 0.000249412 47 H : 0.000322008 0.000195168 0.000319491 48 H : 0.000420060 -0.000611859 -0.000020771 49 H : -0.000249842 -0.000130062 -0.000574313 50 H : 0.000056824 0.000188949 0.000026385 51 H : 0.000000654 0.000040382 0.000111863 52 H : -0.000071147 -0.000026689 -0.000041908 53 H : -0.000022180 0.000050543 0.000003813 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004161802 -0.0001975035 -0.0003029567 Norm of the Cartesian gradient ... 0.0040331901 RMS gradient ... 0.0003198528 MAX gradient ... 0.0012722326 ------- TIMINGS ------- Total SCF gradient time .... 21.125 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.144 sec ( 0.7%) RI-J Coulomb gradient .... 0.635 sec ( 3.0%) COSX gradient .... 14.968 sec ( 70.9%) XC gradient .... 5.375 sec ( 25.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.770769761 Eh Current gradient norm .... 0.004033190 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002582263 -0.001173793 0.000369176 0.001455367 0.003681907 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00258226 and components: 1. -0.00004277 2. -0.00691667 3. 0.00338547 4. -0.00608224 5. -0.00016021 6. -0.00162091 7. 0.00066489 8. -0.00211342 9. 0.00095621 10. -0.00219798 11. 0.00143999 12. 0.00070045 13. 0.00038462 14. 0.00032054 15. -0.00033594 16. -0.00272700 17. 0.00085754 18. 0.00041766 19. -0.00081132 20. -0.00130888 21. -0.00040535 22. 0.00177248 23. -0.00206662 24. 0.00002089 25. 0.00100168 26. 0.00083972 27. 0.00080337 28. 0.00019345 29. -0.00060248 30. -0.00017387 31. 0.00020552 32. -0.00024534 33. 0.00029574 34. 0.00054369 35. -0.00013873 36. -0.00069970 37. 0.00042411 38. 0.00033237 39. -0.00004436 40. -0.00000793 41. -0.00022349 42. -0.00010327 43. 0.00002219 44. -0.00064548 45. -0.00024984 46. 0.00008344 47. -0.00006263 48. 0.00166747 49. -0.00001467 50. -0.00009650 51. -0.00002674 52. -0.00012910 53. 0.00024545 54. 0.00010776 55. 0.00010294 56. 0.00528248 57. -0.00103243 58. -0.00423030 59. 0.01852960 60. -0.01834846 61. -0.00106219 62. -0.00026596 63. 0.02825344 64. 0.00302420 65. 0.00241144 66. -0.01069852 67. -0.02234961 68. -0.00353146 69. 0.00116549 70. 0.00246470 71. -0.00853995 72. 0.00004742 73. 0.00857930 74. 0.00229692 75. 0.00374100 76. -0.01300395 77. 0.00898514 78. -0.00132319 79. -0.00027884 80. 0.00032364 81. 0.00223872 82. -0.00187731 83. -0.00023848 84. 0.00023686 85. -0.00078056 86. 0.00179904 87. 0.00083768 88. -0.00190642 89. -0.00565928 90. 0.00254017 91. 0.00238866 92. 0.00136746 93. -0.00047264 94. 0.00034583 95. -0.00075787 96. -0.00056884 97. 0.00020750 98. 0.00172935 99. -0.00032151 100. -0.00148070 101. -0.00236679 102. 0.00105975 103. 0.00255579 104. -0.00160700 105. -0.00121356 106. 0.00326640 107. 0.00266630 108. -0.00023777 109. 0.00099148 110. -0.00047365 111. 0.00068160 112. -0.00399913 113. 0.00193271 114. -0.00120874 115. 0.00025924 116. -0.00290725 117. -0.00110958 118. 0.00268074 119. -0.00192112 120. 0.00000194 121. 0.00028640 122. -0.00183971 123. 0.00345779 124. 0.00014278 125. -0.00042177 126. -0.00083352 127. 0.00087822 128. -0.00036516 129. -0.00041148 130. 0.00102776 131. -0.00051824 132. -0.00009267 133. -0.00103850 134. 0.00052069 135. -0.00019543 136. 0.00130393 137. -0.00302234 138. 0.00229122 139. -0.00007676 140. 0.00197222 141. -0.00720798 142. 0.00486967 143. 0.00174139 144. -0.00054501 145. -0.00397023 146. 0.00057808 147. 0.00274656 148. -0.00060741 149. 0.00377755 150. -0.00267603 151. -0.00151153 152. 0.00107859 153. -0.00005150 154. -0.00078264 155. -0.00001710 156. 0.00118745 157. 0.00286205 158. 0.00018657 159. -0.00255586 160. -0.00127948 161. -0.00035146 162. 0.00163953 163. -0.00072033 164. -0.00200435 165. -0.00194642 166. 0.00313452 167. 0.00331753 168. -0.04501815 169. -0.04659434 170. 0.00174134 171. -0.42386974 172. -0.42686461 173. -0.47092290 174. -0.47391777 175. -0.41116938 176. 0.01136446 177. 0.03652263 178. 0.01620478 179. 0.00938843 180. 0.03454660 181. 0.01422875 182. -0.01733502 183. -0.02246860 184. -0.01287365 185. -0.01132784 186. -0.00173290 187. -0.00619427 188. -0.00042362 189. -0.00198740 190. -0.00082837 191. -0.00115740 192. -0.00272117 193. -0.00156214 194. 0.00352744 195. 0.00830632 196. 0.00423906 197. 0.00290261 198. 0.00759470 199. 0.00696988 200. 0.00724205 201. 0.00624790 202. 0.00701722 203. 0.00766975 204. 0.00658952 205. 0.00667560 206. -0.00055302 207. -0.00005508 208. 0.00084782 209. -0.00071485 210. -0.00021691 211. 0.01723069 212. 0.01422145 213. 0.01443945 214. 0.01463063 215. 0.01484863 216. -0.02019459 217. -0.01865201 218. -0.02252933 219. -0.01806115 220. -0.02312019 221. -0.01960374 222. 0.01742005 223. 0.01816363 224. 0.01519905 225. 0.01954929 226. 0.02029287 227. 0.01732829 228. -0.01436080 229. -0.01037633 230. -0.01125502 231. -0.00937365 232. -0.01335812 233. -0.01225770 234. -0.00498646 235. -0.00422714 236. -0.00190560 237. -0.00492712 238. -0.00416780 239. -0.00184626 240. 0.00559654 241. 0.00356212 242. 0.00250386 243. 0.00692835 244. 0.00489394 245. 0.00383568 246. 0.00178609 247. 0.00258892 248. 0.00160340 249. 0.00779955 250. 0.00860238 251. 0.00761686 252. -0.00935269 253. -0.00469095 254. -0.00536148 255. -0.00859554 256. -0.00926607 257. 0.01987859 258. 0.01924666 259. 0.01191347 260. 0.01562741 261. 0.01499548 262. 0.00766230 263. -0.00377379 264. -0.00509839 265. -0.00262717 266. -0.00741816 267. -0.00874276 268. -0.00627154 269. 0.00464582 270. 0.00269763 271. 0.00583487 272. 0.00102218 273. -0.00092601 274. 0.00221122 275. -0.00418653 276. 0.00125748 277. -0.00088869 278. 0.00013995 279. 0.00558396 280. 0.00343779 281. -0.00656753 282. -0.00936498 283. -0.00634240 284. -0.00463236 285. -0.00742981 286. -0.00440724 287. 0.00829678 288. 0.01136606 289. -0.02077999 290. 0.00634284 291. 0.00941212 292. -0.02273392 Lambda that maximizes along the TS mode: 0.00006264 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015906 step = -0.05101473 In cycle 2: lambdaN = -0.00062451 step = 0.00046545 In cycle 3: lambdaN = -0.00116947 step = 0.00054496 In cycle 4: lambdaN = -0.00116635 step = -0.00000312 In cycle 5: lambdaN = -0.00116254 step = -0.00000381 In cycle 6: lambdaN = -0.00115967 step = -0.00000287 In cycle 7: lambdaN = -0.00115880 step = -0.00000087 In cycle 8: lambdaN = -0.00115875 step = -0.00000005 In cycle 9: lambdaN = -0.00115875 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0511 fct2 99990.0512 fct3 0.0000 lambda1 -0.0512 lambda2 -99990.0512 Using lambda anyway Hessian diagonal increased by 0.0014 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00120847 and components: 1. -0.00004277 2. -0.00691667 3. 0.00338547 4. -0.00608224 5. -0.00016021 6. -0.00162091 7. 0.00066489 8. -0.00211342 9. 0.00095621 10. -0.00219798 11. 0.00143999 12. 0.00070045 13. 0.00038462 14. 0.00032054 15. -0.00033594 16. -0.00272700 17. 0.00085754 18. 0.00041766 19. -0.00081132 20. -0.00130888 21. -0.00040535 22. 0.00177248 23. -0.00206662 24. 0.00002089 25. 0.00100168 26. 0.00083972 27. 0.00080337 28. 0.00019345 29. -0.00060248 30. -0.00017387 31. 0.00020552 32. -0.00024534 33. 0.00029574 34. 0.00054369 35. -0.00013873 36. -0.00069970 37. 0.00042411 38. 0.00033237 39. -0.00004436 40. -0.00000793 41. -0.00022349 42. -0.00010327 43. 0.00002219 44. -0.00064548 45. -0.00024984 46. 0.00008344 47. -0.00006263 48. 0.00166747 49. -0.00001467 50. -0.00009650 51. -0.00002674 52. -0.00012910 53. 0.00024545 54. 0.00010776 55. 0.00010294 56. 0.00528248 57. -0.00103243 58. -0.00423030 59. 0.01852960 60. -0.01834846 61. -0.00106219 62. -0.00026596 63. 0.02825344 64. 0.00302420 65. 0.00241144 66. -0.01069852 67. -0.02234961 68. -0.00353146 69. 0.00116549 70. 0.00246470 71. -0.00853995 72. 0.00004742 73. 0.00857930 74. 0.00229692 75. 0.00374100 76. -0.01300395 77. 0.00898514 78. -0.00132319 79. -0.00027884 80. 0.00032364 81. 0.00223872 82. -0.00187731 83. -0.00023848 84. 0.00023686 85. -0.00078056 86. 0.00179904 87. 0.00083768 88. -0.00190642 89. -0.00565928 90. 0.00254017 91. 0.00238866 92. 0.00136746 93. -0.00047264 94. 0.00034583 95. -0.00075787 96. -0.00056884 97. 0.00020750 98. 0.00172935 99. -0.00032151 100. -0.00148070 101. -0.00236679 102. 0.00105975 103. 0.00255579 104. -0.00160700 105. -0.00121356 106. 0.00326640 107. 0.00266630 108. -0.00023777 109. 0.00099148 110. -0.00047365 111. 0.00068160 112. -0.00399913 113. 0.00193271 114. -0.00120874 115. 0.00025924 116. -0.00290725 117. -0.00110958 118. 0.00268074 119. -0.00192112 120. 0.00000194 121. 0.00028640 122. -0.00183971 123. 0.00345779 124. 0.00014278 125. -0.00042177 126. -0.00083352 127. 0.00087822 128. -0.00036516 129. -0.00041148 130. 0.00102776 131. -0.00051824 132. -0.00009267 133. -0.00103850 134. 0.00052069 135. -0.00019543 136. 0.00130393 137. -0.00302234 138. 0.00229122 139. -0.00007676 140. 0.00197222 141. -0.00720798 142. 0.00486967 143. 0.00174139 144. -0.00054501 145. -0.00397023 146. 0.00057808 147. 0.00274656 148. -0.00060741 149. 0.00377755 150. -0.00267603 151. -0.00151153 152. 0.00107859 153. -0.00005150 154. -0.00078264 155. -0.00001710 156. 0.00118745 157. 0.00286205 158. 0.00018657 159. -0.00255586 160. -0.00127948 161. -0.00035146 162. 0.00163953 163. -0.00072033 164. -0.00200435 165. -0.00194642 166. 0.00313452 167. 0.00331753 168. -0.04501815 169. -0.04659434 170. 0.00174134 171. -0.42386974 172. -0.42686461 173. -0.47092290 174. -0.47391777 175. -0.41116938 176. 0.01136446 177. 0.03652263 178. 0.01620478 179. 0.00938843 180. 0.03454660 181. 0.01422875 182. -0.01733502 183. -0.02246860 184. -0.01287365 185. -0.01132784 186. -0.00173290 187. -0.00619427 188. -0.00042362 189. -0.00198740 190. -0.00082837 191. -0.00115740 192. -0.00272117 193. -0.00156214 194. 0.00352744 195. 0.00830632 196. 0.00423906 197. 0.00290261 198. 0.00759470 199. 0.00696988 200. 0.00724205 201. 0.00624790 202. 0.00701722 203. 0.00766975 204. 0.00658952 205. 0.00667560 206. -0.00055302 207. -0.00005508 208. 0.00084782 209. -0.00071485 210. -0.00021691 211. 0.01723069 212. 0.01422145 213. 0.01443945 214. 0.01463063 215. 0.01484863 216. -0.02019459 217. -0.01865201 218. -0.02252933 219. -0.01806115 220. -0.02312019 221. -0.01960374 222. 0.01742005 223. 0.01816363 224. 0.01519905 225. 0.01954929 226. 0.02029287 227. 0.01732829 228. -0.01436080 229. -0.01037633 230. -0.01125502 231. -0.00937365 232. -0.01335812 233. -0.01225770 234. -0.00498646 235. -0.00422714 236. -0.00190560 237. -0.00492712 238. -0.00416780 239. -0.00184626 240. 0.00559654 241. 0.00356212 242. 0.00250386 243. 0.00692835 244. 0.00489394 245. 0.00383568 246. 0.00178609 247. 0.00258892 248. 0.00160340 249. 0.00779955 250. 0.00860238 251. 0.00761686 252. -0.00935269 253. -0.00469095 254. -0.00536148 255. -0.00859554 256. -0.00926607 257. 0.01987859 258. 0.01924666 259. 0.01191347 260. 0.01562741 261. 0.01499548 262. 0.00766230 263. -0.00377379 264. -0.00509839 265. -0.00262717 266. -0.00741816 267. -0.00874276 268. -0.00627154 269. 0.00464582 270. 0.00269763 271. 0.00583487 272. 0.00102218 273. -0.00092601 274. 0.00221122 275. -0.00418653 276. 0.00125748 277. -0.00088869 278. 0.00013995 279. 0.00558396 280. 0.00343779 281. -0.00656753 282. -0.00936498 283. -0.00634240 284. -0.00463236 285. -0.00742981 286. -0.00440724 287. 0.00829678 288. 0.01136606 289. -0.02077999 290. 0.00634284 291. 0.00941212 292. -0.02273392 Lambda that maximizes along the TS mode: 0.00012430 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00076116 step = 0.00076116 In cycle 2: lambdaN = -0.00098072 step = 0.00021956 In cycle 3: lambdaN = -0.00098618 step = 0.00000545 In cycle 4: lambdaN = -0.00098618 step = 0.00000000 Lambda that minimizes along all other modes: -0.00098618 Calculated stepsize too large ( 0.6566 > 0.3111). Scaled with 0.4738. The final length of the internal step .... 0.3111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0182064007 Transforming coordinates: Iter 0: RMS(Cart)= 0.0451447906 RMS(Int)= 0.6336901591 Iter 5: RMS(Cart)= 0.0000000096 RMS(Int)= 0.0000000057 done Storing new coordinates .... done The predicted energy change is .... -0.000414221 Previously predicted energy change .... -0.000775116 Actually observed energy change .... -0.000696737 Ratio of predicted to observed change .... 0.898880556 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006967369 0.0000050000 NO RMS gradient 0.0002099276 0.0001000000 NO MAX gradient 0.0012393278 0.0003000000 NO RMS step 0.0182064007 0.0020000000 NO MAX step 0.0805976785 0.0040000000 NO ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.54 Max(Dihed) 4.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000007 -0.0000 1.3312 2. B(C 2,C 1) 1.5232 0.000052 0.0004 1.5237 3. B(C 3,C 2) 1.5367 -0.000146 -0.0002 1.5366 4. B(C 4,C 2) 1.5411 -0.000093 0.0003 1.5414 5. B(C 5,C 4) 1.5281 0.000057 -0.0002 1.5280 6. B(C 6,C 5) 1.5421 0.000204 -0.0003 1.5418 7. B(C 7,C 6) 1.5754 -0.000102 -0.0003 1.5751 8. B(C 8,C 6) 1.4758 0.000126 -0.0007 1.4751 9. B(C 9,C 8) 1.4755 -0.000250 0.0005 1.4760 10. B(C 10,C 9) 1.5255 -0.000654 0.0008 1.5262 11. B(C 11,C 10) 1.5381 0.001239 -0.0024 1.5357 12. B(C 12,C 11) 1.5449 -0.000443 0.0015 1.5464 13. B(C 13,C 12) 1.5359 0.000001 0.0004 1.5363 14. B(C 14,C 12) 1.5334 0.000051 -0.0004 1.5330 15. B(C 15,C 8) 1.4620 0.000024 -0.0005 1.4615 16. B(C 15,C 12) 1.5682 0.000214 -0.0009 1.5672 17. B(C 16,C 15) 1.5403 0.000412 -0.0011 1.5392 18. B(C 17,C 16) 1.5337 -0.000165 0.0015 1.5352 19. B(C 18,C 17) 1.5225 -0.000248 0.0006 1.5230 20. B(C 18,C 6) 1.5546 0.000027 0.0005 1.5551 21. B(C 19,C 18) 1.5297 -0.000066 0.0002 1.5299 22. B(C 19,C 2) 1.5370 -0.000127 -0.0002 1.5368 23. B(H 20,C 0) 1.0941 -0.000090 0.0002 1.0943 24. B(H 21,C 0) 1.0910 0.000004 -0.0000 1.0910 25. B(H 22,C 1) 1.0961 0.000030 -0.0001 1.0960 26. B(H 23,C 3) 1.0993 -0.000029 -0.0000 1.0992 27. B(H 24,C 3) 1.1002 -0.000046 -0.0000 1.1002 28. B(H 25,C 3) 1.0989 -0.000081 0.0000 1.0989 29. B(H 26,C 4) 1.1000 0.000078 -0.0000 1.1000 30. B(H 27,C 4) 1.1024 0.000080 -0.0000 1.1024 31. B(H 28,C 5) 1.1025 0.000040 -0.0001 1.1024 32. B(H 29,C 5) 1.0995 -0.000111 0.0001 1.0996 33. B(H 30,C 7) 1.0984 0.000008 0.0001 1.0985 34. B(H 31,C 7) 1.0991 0.000035 0.0001 1.0992 35. B(H 32,C 7) 1.0977 -0.000001 0.0000 1.0978 36. B(H 33,C 9) 1.0980 -0.000060 -0.0006 1.0973 37. B(H 34,C 9) 1.1122 0.000143 0.0001 1.1124 38. B(H 35,C 10) 1.1007 -0.000029 0.0002 1.1009 39. B(H 36,C 10) 1.0969 -0.000133 0.0001 1.0970 40. B(H 37,C 11) 1.0995 -0.000047 0.0001 1.0995 41. B(H 38,C 11) 1.0991 -0.000160 0.0001 1.0991 42. B(H 39,C 13) 1.1006 0.000042 -0.0002 1.1004 43. B(H 40,C 13) 1.0992 -0.000013 -0.0000 1.0992 44. B(H 41,C 13) 1.1002 -0.000180 0.0002 1.1004 45. B(H 42,C 14) 1.0975 -0.000140 0.0002 1.0977 46. B(H 43,C 14) 1.0996 0.000054 -0.0001 1.0995 47. B(H 44,C 14) 1.1003 -0.000065 0.0001 1.1004 48. B(H 45,C 15) 1.1314 0.000139 0.0002 1.1316 49. B(H 46,C 16) 1.0981 0.000046 -0.0002 1.0979 50. B(H 47,C 16) 1.0978 -0.000212 0.0004 1.0983 51. B(H 48,C 17) 1.0984 -0.000029 -0.0001 1.0984 52. B(H 49,C 17) 1.1002 -0.000011 -0.0001 1.1001 53. B(H 50,C 18) 1.1049 0.000103 -0.0001 1.1047 54. B(H 51,C 19) 1.1021 -0.000001 0.0000 1.1022 55. B(H 52,C 19) 1.1042 0.000003 0.0000 1.1042 56. A(C 1,C 0,H 20) 122.11 0.000078 -0.05 122.07 57. A(H 20,C 0,H 21) 116.72 -0.000006 0.00 116.73 58. A(C 1,C 0,H 21) 121.16 -0.000071 0.04 121.20 59. A(C 0,C 1,C 2) 124.91 0.000358 -0.17 124.74 60. A(C 2,C 1,H 22) 116.44 -0.000183 0.15 116.59 61. A(C 0,C 1,H 22) 118.65 -0.000176 0.03 118.68 62. A(C 3,C 2,C 4) 111.00 0.000018 0.03 111.03 63. A(C 1,C 2,C 4) 109.29 -0.000418 -0.18 109.11 64. A(C 3,C 2,C 19) 110.62 -0.000428 0.07 110.69 65. A(C 4,C 2,C 19) 107.89 0.000292 -0.11 107.78 66. A(C 1,C 2,C 19) 108.62 0.000006 0.07 108.68 67. A(C 1,C 2,C 3) 109.38 0.000521 0.11 109.49 68. A(H 23,C 3,H 24) 107.84 0.000067 0.02 107.86 69. A(C 2,C 3,H 24) 112.82 -0.000150 0.03 112.85 70. A(C 2,C 3,H 23) 110.25 -0.000013 -0.02 110.23 71. A(C 2,C 3,H 25) 110.52 0.000276 0.02 110.54 72. A(H 23,C 3,H 25) 107.62 0.000077 -0.01 107.61 73. A(H 24,C 3,H 25) 107.60 -0.000256 -0.04 107.56 74. A(C 5,C 4,H 27) 109.79 -0.000022 0.02 109.81 75. A(H 26,C 4,H 27) 105.97 0.000009 -0.02 105.94 76. A(C 5,C 4,H 26) 108.93 0.000164 0.08 109.01 77. A(C 2,C 4,H 26) 109.70 0.000020 -0.04 109.67 78. A(C 2,C 4,C 5) 113.37 -0.000264 -0.02 113.35 79. A(C 2,C 4,H 27) 108.81 0.000111 -0.02 108.79 80. A(C 4,C 5,H 28) 109.75 -0.000038 -0.05 109.70 81. A(C 4,C 5,C 6) 112.41 0.000202 0.06 112.47 82. A(C 4,C 5,H 29) 108.67 -0.000193 0.05 108.72 83. A(H 28,C 5,H 29) 107.00 0.000034 -0.02 106.98 84. A(C 6,C 5,H 29) 110.17 0.000120 -0.07 110.10 85. A(C 6,C 5,H 28) 108.69 -0.000131 0.02 108.71 86. A(C 8,C 6,C 18) 110.84 0.000035 -0.13 110.71 87. A(C 7,C 6,C 18) 111.40 0.000098 -0.03 111.38 88. A(C 5,C 6,C 18) 110.93 -0.000198 0.11 111.04 89. A(C 7,C 6,C 8) 98.67 -0.000230 0.05 98.71 90. A(C 5,C 6,C 8) 114.64 0.000238 -0.07 114.58 91. A(C 5,C 6,C 7) 109.79 0.000069 0.06 109.85 92. A(H 30,C 7,H 32) 108.90 0.000166 -0.06 108.84 93. A(C 6,C 7,H 32) 110.18 -0.000047 0.06 110.25 94. A(H 30,C 7,H 31) 107.67 0.000023 0.04 107.71 95. A(C 6,C 7,H 31) 113.66 -0.000154 -0.02 113.64 96. A(C 6,C 7,H 30) 107.45 0.000069 -0.05 107.40 97. A(H 31,C 7,H 32) 108.85 -0.000038 0.02 108.87 98. A(C 6,C 8,C 9) 121.05 0.000441 0.16 121.20 99. A(C 6,C 8,C 15) 121.62 -0.000008 -0.19 121.44 100. A(C 9,C 8,C 15) 117.33 -0.000433 0.04 117.37 101. A(C 8,C 9,C 10) 115.43 0.000392 -0.54 114.89 102. A(C 10,C 9,H 34) 111.77 0.000555 -0.39 111.38 103. A(H 33,C 9,H 34) 104.36 -0.000126 0.30 104.65 104. A(C 8,C 9,H 34) 103.15 -0.000465 0.12 103.26 105. A(C 10,C 9,H 33) 111.06 -0.000440 0.30 111.36 106. A(C 8,C 9,H 33) 110.27 0.000052 0.31 110.58 107. A(C 9,C 10,C 11) 115.04 0.000126 -0.33 114.72 108. A(H 35,C 10,H 36) 105.36 -0.000390 0.18 105.54 109. A(C 11,C 10,H 36) 111.11 0.000505 -0.12 110.99 110. A(C 9,C 10,H 36) 108.24 -0.000253 0.16 108.39 111. A(C 11,C 10,H 35) 109.81 0.000243 0.06 109.87 112. A(C 9,C 10,H 35) 106.76 -0.000312 0.11 106.87 113. A(C 10,C 11,C 12) 115.10 -0.000402 -0.17 114.94 114. A(H 37,C 11,H 38) 105.54 -0.000166 0.12 105.66 115. A(C 12,C 11,H 38) 108.82 -0.000032 0.19 109.02 116. A(C 10,C 11,H 38) 107.96 0.000097 0.10 108.06 117. A(C 12,C 11,H 37) 107.93 -0.000158 0.05 107.98 118. A(C 10,C 11,H 37) 111.05 0.000668 -0.26 110.79 119. A(C 11,C 12,C 14) 107.90 -0.000348 0.24 108.13 120. A(C 11,C 12,C 13) 110.64 0.000223 -0.22 110.42 121. A(C 14,C 12,C 15) 110.01 0.000108 -0.07 109.94 122. A(C 13,C 12,C 15) 108.63 -0.000006 -0.04 108.59 123. A(C 11,C 12,C 15) 110.68 0.000045 0.06 110.74 124. A(C 13,C 12,C 14) 108.97 -0.000023 0.02 108.99 125. A(H 39,C 13,H 41) 108.27 0.000055 -0.04 108.23 126. A(H 40,C 13,H 41) 106.98 -0.000166 0.02 107.00 127. A(C 12,C 13,H 41) 112.84 0.000095 -0.03 112.81 128. A(H 39,C 13,H 40) 107.21 -0.000012 -0.00 107.21 129. A(C 12,C 13,H 40) 109.50 -0.000090 -0.02 109.48 130. A(C 12,C 13,H 39) 111.78 0.000103 0.06 111.84 131. A(H 43,C 14,H 44) 107.66 -0.000037 0.01 107.67 132. A(H 42,C 14,H 44) 108.64 0.000001 0.00 108.65 133. A(C 12,C 14,H 44) 111.36 -0.000067 -0.01 111.35 134. A(H 42,C 14,H 43) 107.41 -0.000043 0.03 107.44 135. A(C 12,C 14,H 43) 108.78 -0.000100 0.06 108.84 136. A(C 12,C 14,H 42) 112.80 0.000234 -0.10 112.70 137. A(C 12,C 15,C 16) 114.45 -0.000214 -0.13 114.32 138. A(C 8,C 15,C 16) 119.14 -0.000064 0.03 119.17 139. A(C 16,C 15,H 45) 107.75 0.000234 -0.12 107.63 140. A(C 12,C 15,H 45) 104.76 -0.000166 0.30 105.06 141. A(C 8,C 15,H 45) 92.80 -0.000144 -0.08 92.72 142. A(C 8,C 15,C 12) 114.16 0.000346 0.05 114.22 143. A(C 15,C 16,C 17) 116.28 -0.000083 0.17 116.46 144. A(H 46,C 16,H 47) 105.34 0.000134 -0.04 105.30 145. A(C 17,C 16,H 47) 109.08 -0.000611 0.13 109.21 146. A(C 15,C 16,H 47) 108.26 0.000422 -0.27 107.98 147. A(C 17,C 16,H 46) 110.37 0.000125 0.08 110.45 148. A(C 15,C 16,H 46) 106.94 0.000055 -0.10 106.84 149. A(C 16,C 17,C 18) 113.28 0.000101 0.33 113.61 150. A(C 18,C 17,H 49) 108.51 -0.000216 -0.10 108.41 151. A(C 16,C 17,H 49) 110.30 0.000173 -0.12 110.18 152. A(C 18,C 17,H 48) 109.46 -0.000019 -0.21 109.25 153. A(C 16,C 17,H 48) 109.63 -0.000120 0.09 109.72 154. A(H 48,C 17,H 49) 105.35 0.000078 -0.01 105.34 155. A(C 6,C 18,C 17) 110.70 -0.000058 0.20 110.90 156. A(C 19,C 18,H 50) 108.09 0.000086 -0.00 108.09 157. A(C 17,C 18,H 50) 108.79 0.000090 0.05 108.84 158. A(C 6,C 18,H 50) 106.16 -0.000036 -0.04 106.13 159. A(C 17,C 18,C 19) 110.86 -0.000179 -0.20 110.66 160. A(C 6,C 18,C 19) 112.04 0.000109 -0.01 112.04 161. A(H 51,C 19,H 52) 105.76 0.000079 0.01 105.77 162. A(C 18,C 19,H 52) 109.10 -0.000055 -0.05 109.05 163. A(C 2,C 19,H 52) 108.78 -0.000029 -0.03 108.75 164. A(C 18,C 19,H 51) 108.20 0.000031 -0.00 108.20 165. A(C 2,C 19,H 51) 109.66 0.000117 0.01 109.67 166. A(C 2,C 19,C 18) 114.94 -0.000127 0.06 115.00 167. D(H 22,C 1,C 0,H 21) 0.55 0.000145 -0.22 0.33 168. D(C 2,C 1,C 0,H 21) 179.96 0.000044 0.46 180.41 169. D(C 2,C 1,C 0,H 20) 0.13 -0.000002 0.50 0.63 170. D(H 22,C 1,C 0,H 20) -179.28 0.000099 -0.17 -179.45 171. D(C 4,C 2,C 1,C 0) 59.85 0.000178 3.96 63.80 0.42 172. D(C 3,C 2,C 1,C 0) -61.86 0.000092 3.96 -57.90 0.43 173. D(C 4,C 2,C 1,H 22) -120.73 0.000079 4.61 -116.12 0.47 174. D(C 3,C 2,C 1,H 22) 117.56 -0.000007 4.62 122.18 0.47 175. D(C 19,C 2,C 1,C 0) 177.31 0.000296 3.77 181.08 0.41 176. D(H 24,C 3,C 2,C 19) -59.12 -0.000013 -0.00 -59.12 177. D(H 24,C 3,C 2,C 1) -178.71 -0.000085 -0.20 -178.91 178. D(H 24,C 3,C 2,C 4) 60.62 0.000083 -0.07 60.55 179. D(H 23,C 3,C 2,C 19) 61.52 -0.000038 0.03 61.54 180. D(H 23,C 3,C 2,C 1) -58.08 -0.000110 -0.17 -58.25 181. D(H 23,C 3,C 2,C 4) -178.75 0.000059 -0.04 -178.79 182. D(H 26,C 4,C 2,C 19) 177.19 -0.000031 0.25 177.44 183. D(H 26,C 4,C 2,C 3) 55.84 0.000297 0.21 56.05 184. D(H 26,C 4,C 2,C 1) -64.89 -0.000089 0.17 -64.72 185. D(C 5,C 4,C 2,C 3) -66.18 0.000254 0.15 -66.03 186. D(C 5,C 4,C 2,C 1) 173.09 -0.000132 0.11 173.20 187. D(C 5,C 4,C 2,C 19) 55.17 -0.000074 0.19 55.35 188. D(H 28,C 5,C 4,H 27) -173.29 -0.000018 0.02 -173.27 189. D(H 28,C 5,C 4,H 26) -57.67 0.000072 0.05 -57.61 190. D(H 28,C 5,C 4,C 2) 64.78 0.000037 0.05 64.83 191. D(C 6,C 5,C 4,H 27) 65.61 0.000041 -0.01 65.60 192. D(C 6,C 5,C 4,H 26) -178.76 0.000131 0.02 -178.74 193. D(C 6,C 5,C 4,C 2) -56.31 0.000096 0.02 -56.30 194. D(C 7,C 6,C 5,H 29) 49.50 -0.000030 -0.30 49.20 195. D(C 8,C 6,C 5,C 4) 178.20 0.000104 -0.41 177.78 196. D(C 7,C 6,C 5,C 4) -71.85 -0.000006 -0.36 -72.21 197. D(C 7,C 6,C 5,H 28) 166.45 0.000002 -0.35 166.10 198. D(C 8,C 6,C 5,H 29) -60.45 0.000079 -0.35 -60.80 199. D(C 8,C 6,C 5,H 28) 56.49 0.000111 -0.40 56.09 200. D(H 31,C 7,C 6,C 8) -44.10 0.000089 -0.76 -44.85 201. D(H 31,C 7,C 6,C 5) -164.30 -0.000091 -0.73 -165.03 202. D(H 30,C 7,C 6,C 18) -46.61 0.000064 -0.90 -47.51 203. D(H 30,C 7,C 6,C 8) -163.12 0.000107 -0.77 -163.88 204. D(H 31,C 7,C 6,C 18) 72.41 0.000046 -0.89 71.52 205. D(H 30,C 7,C 6,C 5) 76.68 -0.000073 -0.74 75.95 206. D(C 15,C 8,C 6,C 7) 91.61 0.000080 -0.85 90.76 207. D(C 15,C 8,C 6,C 5) -151.85 0.000121 -0.79 -152.64 208. D(C 9,C 8,C 6,C 18) 154.72 0.000116 -1.16 153.56 209. D(C 9,C 8,C 6,C 7) -88.34 0.000124 -1.21 -89.55 210. D(C 9,C 8,C 6,C 5) 28.20 0.000164 -1.15 27.05 211. D(H 34,C 9,C 8,C 6) 77.66 -0.000608 2.14 79.80 212. D(H 33,C 9,C 8,C 15) 146.75 -0.000218 1.27 148.02 213. D(H 33,C 9,C 8,C 6) -33.29 -0.000260 1.61 -31.68 214. D(C 10,C 9,C 8,C 15) 19.90 0.000021 1.00 20.90 215. D(C 10,C 9,C 8,C 6) -160.15 -0.000020 1.35 -158.80 216. D(H 35,C 10,C 9,H 33) -50.72 0.000226 -2.11 -52.83 217. D(H 35,C 10,C 9,C 8) 75.74 0.000238 -1.84 73.90 218. D(C 11,C 10,C 9,H 34) 71.09 0.000153 -2.39 68.71 219. D(C 11,C 10,C 9,C 8) -46.36 0.000076 -1.79 -48.14 220. D(H 35,C 10,C 9,H 34) -166.81 0.000315 -2.44 -169.25 221. D(C 11,C 10,C 9,H 33) -172.81 0.000064 -2.06 -174.87 222. D(H 37,C 11,C 10,H 36) 19.93 -0.000166 2.00 21.94 223. D(H 37,C 11,C 10,H 35) 136.09 -0.000198 2.19 138.28 224. D(H 37,C 11,C 10,C 9) -103.48 -0.000334 2.15 -101.33 225. D(C 12,C 11,C 10,H 36) 142.93 -0.000145 1.72 144.65 226. D(C 12,C 11,C 10,H 35) -100.92 -0.000177 1.91 -99.01 227. D(C 12,C 11,C 10,C 9) 19.51 -0.000313 1.87 21.39 228. D(C 13,C 12,C 11,C 10) -91.96 -0.000060 -1.02 -92.99 229. D(C 13,C 12,C 11,H 37) 32.68 0.000405 -1.45 31.23 230. D(C 14,C 12,C 11,H 38) 27.62 0.000224 -1.24 26.38 231. D(C 14,C 12,C 11,H 37) -86.44 0.000516 -1.50 -87.94 232. D(C 14,C 12,C 11,C 10) 148.91 0.000051 -1.07 147.84 233. D(C 13,C 12,C 11,H 38) 146.74 0.000113 -1.19 145.55 234. D(H 40,C 13,C 12,C 15) 172.75 -0.000119 0.65 173.40 235. D(H 40,C 13,C 12,C 14) 52.90 -0.000233 0.75 53.65 236. D(H 40,C 13,C 12,C 11) -65.57 0.000073 0.57 -65.00 237. D(H 39,C 13,C 12,C 15) 54.09 -0.000109 0.63 54.72 238. D(H 39,C 13,C 12,C 14) -65.76 -0.000223 0.72 -65.03 239. D(H 39,C 13,C 12,C 11) 175.77 0.000083 0.55 176.32 240. D(H 43,C 14,C 12,C 15) 171.75 -0.000119 0.71 172.46 241. D(H 43,C 14,C 12,C 13) -69.26 -0.000076 0.63 -68.63 242. D(H 43,C 14,C 12,C 11) 50.92 -0.000024 0.52 51.44 243. D(H 42,C 14,C 12,C 15) -69.20 -0.000094 0.73 -68.47 244. D(H 42,C 14,C 12,C 13) 49.80 -0.000050 0.65 50.45 245. D(H 42,C 14,C 12,C 11) 169.98 0.000001 0.55 170.52 246. D(C 16,C 15,C 12,C 14) 42.94 0.000046 0.26 43.19 247. D(C 16,C 15,C 12,C 13) -76.26 0.000013 0.30 -75.96 248. D(C 16,C 15,C 12,C 11) 162.08 -0.000288 0.55 162.63 249. D(C 8,C 15,C 12,C 14) -174.85 0.000110 0.21 -174.64 250. D(C 8,C 15,C 12,C 13) 65.95 0.000078 0.25 66.20 251. D(C 8,C 15,C 12,C 11) -55.71 -0.000223 0.50 -55.21 252. D(H 45,C 15,C 8,C 6) 103.44 0.000300 -1.09 102.35 253. D(C 16,C 15,C 8,C 9) 171.26 0.000090 -0.56 170.70 254. D(C 16,C 15,C 8,C 6) -8.70 0.000131 -0.90 -9.60 255. D(C 12,C 15,C 8,C 9) 30.94 0.000071 -0.45 30.49 256. D(C 12,C 15,C 8,C 6) -149.01 0.000113 -0.79 -149.80 257. D(H 46,C 16,C 15,H 45) 31.14 -0.000159 3.29 34.43 258. D(H 46,C 16,C 15,C 12) -84.93 0.000014 3.07 -81.85 259. D(H 46,C 16,C 15,C 8) 134.87 -0.000214 3.12 137.99 260. D(C 17,C 16,C 15,H 45) -92.65 -0.000310 3.14 -89.51 261. D(C 17,C 16,C 15,C 12) 151.28 -0.000136 2.93 154.20 262. D(C 17,C 16,C 15,C 8) 11.07 -0.000365 2.98 14.05 263. D(H 48,C 17,C 16,H 47) -93.28 0.000417 -3.31 -96.59 264. D(H 48,C 17,C 16,H 46) 22.00 0.000297 -3.24 18.76 265. D(H 48,C 17,C 16,C 15) 144.01 0.000411 -3.18 140.83 266. D(C 18,C 17,C 16,H 47) 144.14 0.000459 -3.34 140.81 267. D(C 18,C 17,C 16,H 46) -100.59 0.000339 -3.26 -103.85 268. D(C 18,C 17,C 16,C 15) 21.42 0.000453 -3.20 18.22 269. D(C 19,C 18,C 17,H 49) -57.82 -0.000125 1.56 -56.26 270. D(C 19,C 18,C 17,H 48) 56.65 -0.000159 1.38 58.03 271. D(C 19,C 18,C 17,C 16) 179.33 -0.000258 1.56 180.90 272. D(C 6,C 18,C 17,H 49) 67.16 -0.000156 1.56 68.72 273. D(C 6,C 18,C 17,H 48) -178.36 -0.000190 1.38 -176.99 274. D(C 6,C 18,C 17,C 16) -55.69 -0.000289 1.56 -54.12 275. D(C 19,C 18,C 6,C 8) -178.28 -0.000204 0.45 -177.83 276. D(C 19,C 18,C 6,C 7) 72.92 0.000001 0.48 73.40 277. D(C 19,C 18,C 6,C 5) -49.72 -0.000016 0.35 -49.37 278. D(C 17,C 18,C 6,C 8) 57.42 -0.000007 0.56 57.98 279. D(C 17,C 18,C 6,C 7) -51.39 0.000198 0.59 -50.80 280. D(C 17,C 18,C 6,C 5) -174.03 0.000181 0.46 -173.57 281. D(H 51,C 19,C 18,H 50) 59.45 0.000041 0.03 59.48 282. D(H 51,C 19,C 18,C 17) -59.70 -0.000017 0.09 -59.61 283. D(H 51,C 19,C 18,C 6) 176.09 0.000113 -0.02 176.06 284. D(C 2,C 19,C 18,H 50) -63.47 -0.000048 -0.03 -63.49 285. D(C 2,C 19,C 18,C 17) 177.38 -0.000105 0.03 177.42 286. D(C 2,C 19,C 18,C 6) 53.16 0.000024 -0.08 53.09 287. D(H 51,C 19,C 2,C 4) -176.32 -0.000092 -0.25 -176.57 288. D(H 51,C 19,C 2,C 3) -54.73 -0.000145 -0.23 -54.97 289. D(H 51,C 19,C 2,C 1) 65.32 0.000240 -0.01 65.31 290. D(C 18,C 19,C 2,C 4) -54.18 -0.000051 -0.20 -54.38 291. D(C 18,C 19,C 2,C 3) 67.40 -0.000103 -0.18 67.22 292. D(C 18,C 19,C 2,C 1) -172.54 0.000281 0.04 -172.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.625 %) Internal coordinates : 0.000 s ( 0.153 %) B/P matrices and projection : 0.011 s (39.304 %) Hessian update/contruction : 0.002 s ( 5.732 %) Making the step : 0.010 s (36.299 %) Converting the step to Cartesian: 0.001 s ( 2.396 %) Storing new data : 0.000 s ( 0.149 %) Checking convergence : 0.000 s ( 0.142 %) Final printing : 0.003 s ( 9.196 %) Total time : 0.027 s Time for energy+gradient : 67.549 s Time for complete geometry iter : 67.764 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.683997 -0.344479 -1.329110 C 4.487913 -0.926173 -1.384094 C 3.309280 -0.574605 -0.484781 C 3.712381 -0.763519 0.985905 C 2.881985 0.880968 -0.758718 C 1.602365 1.284376 -0.027535 C 0.417824 0.353609 -0.355500 C -0.082140 0.621725 -1.824897 C -0.829475 0.669820 0.366046 C -1.119664 2.040921 0.828657 C -2.141366 2.134899 1.958674 C -3.425182 1.321943 1.735449 C -3.297695 0.164987 0.717210 C -3.706188 0.638312 -0.686126 C -4.238211 -0.963003 1.156787 C -1.822911 -0.361696 0.656887 C -1.670364 -1.751000 0.012438 C -0.309183 -2.059421 -0.626565 C 0.807120 -1.138135 -0.152597 C 2.126036 -1.486694 -0.844994 H 5.913998 0.443776 -0.605779 H 6.486841 -0.637676 -2.007220 H 4.320971 -1.716412 -2.124929 H 4.034858 -1.799575 1.161548 H 2.892586 -0.542131 1.685405 H 4.554131 -0.105319 1.242553 H 3.692153 1.565666 -0.467493 H 2.749203 1.013592 -1.845062 H 1.775232 1.266743 1.061098 H 1.354059 2.321252 -0.296526 H 0.640358 0.154938 -2.508071 H -1.070867 0.192102 -2.039365 H -0.112977 1.700701 -2.024759 H -0.191081 2.566557 1.084710 H -1.485541 2.547721 -0.091492 H -1.636337 1.791843 2.874751 H -2.371838 3.193791 2.129012 H -4.247271 1.973850 1.406534 H -3.741354 0.912085 2.705072 H -3.562477 -0.148771 -1.441608 H -4.773670 0.900298 -0.688399 H -3.154548 1.533016 -1.011950 H -4.333560 -1.753635 0.401237 H -5.241054 -0.544268 1.323992 H -3.904378 -1.417709 2.101650 H -1.497089 -0.447381 1.737199 H -1.906702 -2.490316 0.788973 H -2.458738 -1.863151 -0.743931 H -0.030462 -3.101935 -0.421888 H -0.378504 -1.986442 -1.722025 H 0.944278 -1.274207 0.935110 H 2.376215 -2.532372 -0.602684 H 1.977042 -1.459468 -1.938796 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.741198 -0.650972 -2.511653 1 C 6.0000 0 12.011 8.480927 -1.750213 -2.615559 2 C 6.0000 0 12.011 6.253633 -1.085847 -0.916103 3 C 6.0000 0 12.011 7.015383 -1.442841 1.863090 4 C 6.0000 0 12.011 5.446162 1.664789 -1.433770 5 C 6.0000 0 12.011 3.028032 2.427120 -0.052034 6 C 6.0000 0 12.011 0.789573 0.668223 -0.671798 7 C 6.0000 0 12.011 -0.155223 1.174891 -3.448556 8 C 6.0000 0 12.011 -1.567481 1.265776 0.691726 9 C 6.0000 0 12.011 -2.115859 3.856783 1.565935 10 C 6.0000 0 12.011 -4.046595 4.034375 3.701357 11 C 6.0000 0 12.011 -6.472656 2.498110 3.279523 12 C 6.0000 0 12.011 -6.231740 0.311781 1.355331 13 C 6.0000 0 12.011 -7.003681 1.206235 -1.296591 14 C 6.0000 0 12.011 -8.009057 -1.819813 2.186010 15 C 6.0000 0 12.011 -3.444803 -0.683507 1.241336 16 C 6.0000 0 12.011 -3.156530 -3.308910 0.023505 17 C 6.0000 0 12.011 -0.584270 -3.891742 -1.184036 18 C 6.0000 0 12.011 1.525236 -2.150764 -0.288366 19 C 6.0000 0 12.011 4.017626 -2.809444 -1.596807 20 H 1.0000 0 1.008 11.175837 0.838614 -1.144757 21 H 1.0000 0 1.008 12.258353 -1.205033 -3.793096 22 H 1.0000 0 1.008 8.165451 -3.243548 -4.015533 23 H 1.0000 0 1.008 7.624778 -3.400703 2.195008 24 H 1.0000 0 1.008 5.466195 -1.024479 3.184953 25 H 1.0000 0 1.008 8.606061 -0.199025 2.348085 26 H 1.0000 0 1.008 6.977158 2.958680 -0.883433 27 H 1.0000 0 1.008 5.195242 1.915412 -3.486662 28 H 1.0000 0 1.008 3.354703 2.393797 2.005185 29 H 1.0000 0 1.008 2.558801 4.386530 -0.560352 30 H 1.0000 0 1.008 1.210101 0.292791 -4.739568 31 H 1.0000 0 1.008 -2.023646 0.363020 -3.853841 32 H 1.0000 0 1.008 -0.213495 3.213859 -3.826240 33 H 1.0000 0 1.008 -0.361091 4.850090 2.049804 34 H 1.0000 0 1.008 -2.807266 4.814494 -0.172895 35 H 1.0000 0 1.008 -3.092229 3.386093 5.432492 36 H 1.0000 0 1.008 -4.482124 6.035391 4.023249 37 H 1.0000 0 1.008 -8.026179 3.730035 2.657965 38 H 1.0000 0 1.008 -7.070134 1.723592 5.111845 39 H 1.0000 0 1.008 -6.732105 -0.281137 -2.724245 40 H 1.0000 0 1.008 -9.020929 1.701317 -1.300885 41 H 1.0000 0 1.008 -5.961232 2.896981 -1.912309 42 H 1.0000 0 1.008 -8.189242 -3.313890 0.758229 43 H 1.0000 0 1.008 -9.904157 -1.028518 2.501981 44 H 1.0000 0 1.008 -7.378205 -2.679081 3.971542 45 H 1.0000 0 1.008 -2.829089 -0.845428 3.282829 46 H 1.0000 0 1.008 -3.603145 -4.706015 1.490942 47 H 1.0000 0 1.008 -4.646341 -3.520845 -1.405826 48 H 1.0000 0 1.008 -0.057564 -5.861807 -0.797253 49 H 1.0000 0 1.008 -0.715269 -3.753832 -3.254156 50 H 1.0000 0 1.008 1.784427 -2.407903 1.767101 51 H 1.0000 0 1.008 4.490396 -4.785490 -1.138908 52 H 1.0000 0 1.008 3.736067 -2.757995 -3.663793 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331167356450 0.00000000 0.00000000 C 2 1 0 1.523660211584 124.73959619 0.00000000 C 3 2 1 1.536585519557 109.48866039 302.09811400 C 3 2 1 1.541530947877 109.11140136 63.80218442 C 5 3 2 1.528002910166 113.35228970 173.20346784 C 6 5 3 1.541761368609 112.47233237 303.70599155 C 7 6 5 1.575112199220 109.84959357 287.78187522 C 7 6 5 1.475253467376 114.59142766 177.76756090 C 9 7 6 1.475851978163 121.24393805 27.06044640 C 10 9 7 1.526317312614 114.89062031 201.22252742 C 11 10 9 1.535874690960 114.79290213 311.85113174 C 12 11 10 1.546482849102 115.01000921 21.39739842 C 13 12 11 1.536312786737 110.42759252 267.00441053 C 13 12 11 1.533023367595 108.12511577 147.83609542 C 9 7 6 1.461344567105 121.38659516 207.36689691 C 16 9 7 1.539073939029 119.10831338 350.41312811 C 17 16 9 1.535012282633 116.33208637 14.04657582 C 18 17 16 1.523005347111 113.50721076 18.22426491 C 19 18 17 1.529851864594 110.68493722 180.92472395 H 1 2 3 1.094282081615 122.06851110 0.62950922 H 1 2 3 1.091034603675 121.20351190 180.41315015 H 2 1 3 1.095985025420 118.67635184 179.91738202 H 4 3 2 1.099206282946 110.22945657 301.75015550 H 4 3 2 1.100171212458 112.85013672 181.08876847 H 4 3 2 1.098926195131 110.53834829 60.58810281 H 5 3 2 1.099998167142 109.66638868 295.28470195 H 5 3 2 1.102435266535 108.78932222 50.73600645 H 6 5 3 1.102414097470 109.69417729 64.82949095 H 6 5 3 1.099601040600 108.72332567 181.49984123 H 8 7 6 1.098462685582 107.40265308 75.93930375 H 8 7 6 1.099160366253 113.64162236 194.96553969 H 8 7 6 1.097763241539 110.24697034 317.49482134 H 10 9 7 1.097325185654 110.59563197 328.32710596 H 10 9 7 1.112378257310 103.21759573 79.79728157 H 11 10 9 1.100881203023 106.84616553 73.89431397 H 11 10 9 1.096988741097 108.36261406 187.19214629 H 12 11 10 1.099544000144 110.76988101 258.66651739 H 12 11 10 1.099143848157 108.03542910 143.38501889 H 14 13 12 1.100411844239 111.84082144 176.32279776 H 14 13 12 1.099162680569 109.48441041 295.00504158 H 14 13 12 1.100438228104 112.80898005 54.03819592 H 15 13 12 1.097745310307 112.69820800 170.51700914 H 15 13 12 1.099541642677 108.84100000 51.43838659 H 15 13 12 1.100439371196 111.35335904 292.90342042 H 16 9 7 1.131625212516 92.73473530 102.35211289 H 17 16 9 1.097929541721 106.87939038 137.98436629 H 17 16 9 1.098274194106 108.02312587 250.85413241 H 18 17 16 1.098368158749 109.76456102 140.83132718 H 18 17 16 1.100074624136 110.20199681 256.40842350 H 19 18 17 1.104732132728 108.83853520 62.27092958 H 20 19 18 1.102155793152 108.20113889 300.37968245 H 20 19 18 1.104238876887 109.04859391 54.97523008 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515541742107 0.00000000 0.00000000 C 2 1 0 2.879300521046 124.73959619 0.00000000 C 3 2 1 2.903725813313 109.48866039 302.09811400 C 3 2 1 2.913071318452 109.11140136 63.80218442 C 5 3 2 2.887507032049 113.35228970 173.20346784 C 6 5 3 2.913506750531 112.47233237 303.70599155 C 7 6 5 2.976530686724 109.84959357 287.78187522 C 7 6 5 2.787825031459 114.59142766 177.76756090 C 9 7 6 2.788956052934 121.24393805 27.06044640 C 10 9 7 2.884321714303 114.89062031 201.22252742 C 11 10 9 2.902382541936 114.79290213 311.85113174 C 12 11 10 2.922429055610 115.01000921 21.39739842 C 13 12 11 2.903210422975 110.42759252 267.00441053 C 13 12 11 2.896994321656 108.12511577 147.83609542 C 9 7 6 2.761541019123 121.38659516 207.36689691 C 16 9 7 2.908428244619 119.10831338 350.41312811 C 17 16 9 2.900752826383 116.33208637 14.04657582 C 18 17 16 2.878063006537 113.50721076 18.22426491 C 19 18 17 2.891001049552 110.68493722 180.92472395 H 1 2 3 2.067893447510 122.06851110 0.62950922 H 1 2 3 2.061756603578 121.20351190 180.41315015 H 2 1 3 2.071111544923 118.67635184 179.91738202 H 4 3 2 2.077198839454 110.22945657 301.75015550 H 4 3 2 2.079022291970 112.85013672 181.08876847 H 4 3 2 2.076669550190 110.53834829 60.58810281 H 5 3 2 2.078695283714 109.66638868 295.28470195 H 5 3 2 2.083300734127 108.78932222 50.73600645 H 6 5 3 2.083260730392 109.69417729 64.82949095 H 6 5 3 2.077944823309 108.72332567 181.49984123 H 8 7 6 2.075793644082 107.40265308 75.93930375 H 8 7 6 2.077112069479 113.64162236 194.96553969 H 8 7 6 2.074471886395 110.24697034 317.49482134 H 10 9 7 2.073644080740 110.59563197 328.32710596 H 10 9 7 2.102090263645 103.21759573 79.79728157 H 11 10 9 2.080363979695 106.84616553 73.89431397 H 11 10 9 2.073008292669 108.36261406 187.19214629 H 12 11 10 2.077837032469 110.76988101 258.66651739 H 12 11 10 2.077080854801 108.03542910 143.38501889 H 14 13 12 2.079477020135 111.84082144 176.32279776 H 14 13 12 2.077116442903 109.48441041 295.00504158 H 14 13 12 2.079526878415 112.80898005 54.03819592 H 15 13 12 2.074438001276 112.69820800 170.51700914 H 15 13 12 2.077832577501 108.84100000 51.43838659 H 15 13 12 2.079529038546 111.35335904 292.90342042 H 16 9 7 2.138461737895 92.73473530 102.35211289 H 17 16 9 2.074786148195 106.87939038 137.98436629 H 17 16 9 2.075437446814 108.02312587 250.85413241 H 18 17 16 2.075615014255 109.76456102 140.83132718 H 18 17 16 2.078839766493 110.20199681 256.40842350 H 19 18 17 2.087641182198 108.83853520 62.27092958 H 20 19 18 2.082772605972 108.20113889 300.37968245 H 20 19 18 2.086709063746 109.04859391 54.97523008 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19232 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43737 la=0 lb=0: 6667 shell pairs la=1 lb=0: 7359 shell pairs la=1 lb=1: 2051 shell pairs la=2 lb=0: 1957 shell pairs la=2 lb=1: 1055 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1740.599073281375 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.666e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554307 Total number of batches ... 8684 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57726 Total number of batches ... 480 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124911 Total number of batches ... 1000 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242889 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4583 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7671964032524556 0.00e+00 1.01e-04 3.92e-03 1.66e-02 0.700 6.6 2 -780.7681055263974486 -9.09e-04 9.15e-05 3.82e-03 1.37e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -780.7688663028316114 -7.61e-04 8.14e-05 3.73e-03 1.10e-02 0.700 2.5 4 -780.7694655342752412 -5.99e-04 2.15e-04 1.02e-02 8.29e-03 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711605086760756 -1.69e-03 2.10e-05 8.95e-04 9.73e-04 2.8 *** Restarting incremental Fock matrix formation *** 6 -780.7711739095361736 -1.34e-05 1.27e-05 4.64e-04 2.44e-04 6.6 7 -780.7711771392159790 -3.23e-06 6.32e-06 2.53e-04 7.75e-05 3.7 8 -780.7711775401890009 -4.01e-07 1.91e-06 8.37e-05 8.54e-06 3.4 9 -780.7711775443194711 -4.13e-09 8.94e-07 3.27e-05 6.31e-06 2.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.045 sec) Old exchange energy : -62.120944923 Eh New exchange energy : -62.120932999 Eh Exchange energy change after final integration : 0.000011924 Eh Total energy after final integration : -780.771165620 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77116561999514 Eh -21245.86354 eV Components: Nuclear Repulsion : 1740.59907328137479 Eh 47364.10873 eV Electronic Energy : -2521.37025082569426 Eh -68609.97259 eV One Electron Energy: -4490.31054066458455 Eh -122187.56171 eV Two Electron Energy: 1968.94028983889029 Eh 53577.58912 eV Virial components: Potential Energy : -1551.95001240247302 Eh -42230.70681 eV Kinetic Energy : 771.17884678247799 Eh 20984.84327 eV Virial Ratio : 2.01243851394205 DFT components: N(Alpha) : 75.999980138991 electrons N(Beta) : 75.999980138991 electrons N(Total) : 151.999960277982 electrons E(XC) : -58.010964757337 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1305e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2669e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.9412e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.7257e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.3144e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9393e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 41.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1814, -0.0196, -0.0043) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771165619995 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.6 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000034339 -0.000061699 0.000086618 2 C : -0.000121507 0.000289887 -0.000556886 3 C : -0.000046709 -0.000153413 0.000245395 4 C : -0.000170168 -0.000090894 -0.000006662 5 C : 0.000126633 0.000189352 -0.000073966 6 C : 0.000045420 -0.000040189 -0.000093369 7 C : -0.000240051 -0.000185118 -0.000417318 8 C : 0.000039191 0.000110659 -0.000011883 9 C : 0.000079234 -0.000204331 0.000375135 10 C : -0.000475074 -0.000156477 0.000573612 11 C : 0.000168160 0.000000827 -0.000627438 12 C : -0.000135981 -0.000455854 -0.000180963 13 C : -0.000002701 0.000260381 -0.000053371 14 C : 0.000256628 0.000082414 0.000023870 15 C : -0.000064900 -0.000037786 -0.000116539 16 C : 0.000411862 0.000532609 -0.000787910 17 C : -0.000305010 -0.000584768 0.000667305 18 C : 0.000003513 0.000834818 -0.000551295 19 C : -0.000058744 -0.000197204 0.000504285 20 C : 0.000079937 -0.000280274 0.000290938 21 H : -0.000016227 0.000009328 0.000112262 22 H : -0.000009611 0.000020841 -0.000017689 23 H : 0.000160026 -0.000133504 0.000096618 24 H : -0.000029654 0.000011493 -0.000010157 25 H : 0.000005031 0.000061610 -0.000001659 26 H : 0.000013846 -0.000000832 -0.000010634 27 H : 0.000085620 -0.000026314 -0.000050908 28 H : -0.000025117 0.000025470 -0.000010925 29 H : 0.000032636 -0.000048434 0.000020915 30 H : 0.000098839 -0.000065912 -0.000006231 31 H : -0.000025167 -0.000090869 0.000021374 32 H : -0.000079624 0.000005366 0.000072214 33 H : -0.000045902 0.000032187 0.000056507 34 H : -0.000198984 -0.000058195 0.000283279 35 H : 0.000355558 0.000103287 -0.000365403 36 H : 0.000058735 0.000460919 0.000150065 37 H : 0.000182949 0.000008420 -0.000141688 38 H : -0.000363312 -0.000234083 0.000469805 39 H : 0.000114985 0.000012096 -0.000026856 40 H : 0.000103607 0.000012921 -0.000042733 41 H : -0.000017581 -0.000074840 -0.000014476 42 H : 0.000027453 0.000045077 0.000035730 43 H : -0.000054450 0.000019819 0.000060543 44 H : 0.000002537 0.000043622 0.000072199 45 H : -0.000028206 0.000037842 -0.000025178 46 H : -0.000225918 0.000129860 0.000135365 47 H : 0.000250198 0.000194041 0.000326653 48 H : 0.000224849 -0.000485344 0.000014967 49 H : -0.000187257 -0.000127374 -0.000570090 50 H : 0.000089058 0.000194413 0.000012996 51 H : -0.000000865 0.000045458 0.000083207 52 H : -0.000031072 -0.000013792 -0.000017524 53 H : -0.000022372 0.000032484 -0.000002107 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0002896461 -0.0004363473 -0.0002325890 Norm of the Cartesian gradient ... 0.0028667157 RMS gradient ... 0.0002273453 MAX gradient ... 0.0008348175 ------- TIMINGS ------- Total SCF gradient time .... 20.815 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.146 sec ( 0.7%) RI-J Coulomb gradient .... 0.639 sec ( 3.1%) COSX gradient .... 14.644 sec ( 70.4%) XC gradient .... 5.384 sec ( 25.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.771165620 Eh Current gradient norm .... 0.002866716 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002533731 -0.001137480 0.000422118 0.001597411 0.003696680 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00253373 and components: 1. -0.00007336 2. -0.00599450 3. 0.00351638 4. -0.00609827 5. -0.00047560 6. -0.00196933 7. 0.00149061 8. -0.00258391 9. 0.00281630 10. -0.00191330 11. -0.00056216 12. -0.00002574 13. 0.00063754 14. 0.00015717 15. -0.00224431 16. -0.00676434 17. 0.00093104 18. 0.00085093 19. -0.00104853 20. -0.00085539 21. -0.00020155 22. 0.00089566 23. -0.00164380 24. 0.00000470 25. 0.00085357 26. 0.00084458 27. 0.00086365 28. 0.00031942 29. -0.00072192 30. -0.00018515 31. 0.00014222 32. -0.00033112 33. 0.00045733 34. 0.00110769 35. -0.00015134 36. -0.00230924 37. 0.00165211 38. 0.00032717 39. 0.00002944 40. -0.00003309 41. -0.00002407 42. -0.00020842 43. 0.00001819 44. -0.00026305 45. -0.00022821 46. 0.00004061 47. -0.00007111 48. 0.00386121 49. -0.00006253 50. 0.00006131 51. -0.00013002 52. -0.00042767 53. 0.00029247 54. 0.00011794 55. 0.00027626 56. 0.00391418 57. -0.00085079 58. -0.00305188 59. 0.01447750 60. -0.01522972 61. -0.00002928 62. 0.00003145 63. 0.02807416 64. 0.00386580 65. 0.00110087 66. -0.00927268 67. -0.02334918 68. -0.00338707 69. 0.00188877 70. 0.00239850 71. -0.01002316 72. -0.00039737 73. 0.00970944 74. 0.00225729 75. 0.00387502 76. -0.01265386 77. 0.00965608 78. -0.00192754 79. -0.00073087 80. 0.00044301 81. 0.00250461 82. -0.00226022 83. -0.00021251 84. -0.00010852 85. -0.00047369 86. 0.00285524 87. 0.00060122 88. -0.00070871 89. -0.01011258 90. 0.00363596 91. 0.00317375 92. 0.00167413 93. -0.00097158 94. 0.00060885 95. -0.00098023 96. -0.00056925 97. 0.00039601 98. 0.00205354 99. -0.00278044 100. 0.00072945 101. -0.00156245 102. -0.00146939 103. 0.00421451 104. -0.00890025 105. -0.00005841 106. 0.01075891 107. 0.00154854 108. 0.00046941 109. 0.00123117 110. 0.00038144 111. 0.00032808 112. -0.00413414 113. -0.00140121 114. -0.00019880 115. 0.00078945 116. 0.00000177 117. -0.00049418 118. 0.00146400 119. -0.00130193 120. -0.00163175 121. -0.00015295 122. -0.00390156 123. 0.00446882 124. 0.00268372 125. -0.00098707 126. -0.00053902 127. -0.00030792 128. -0.00013109 129. 0.00020053 130. 0.00164971 131. -0.00090250 132. -0.00045711 133. -0.00169347 134. 0.00109799 135. 0.00049733 136. 0.00146529 137. -0.00581378 138. 0.00629642 139. -0.00227696 140. 0.00594578 141. -0.01700701 142. 0.00959900 143. 0.00410263 144. -0.00074813 145. -0.00478516 146. -0.00126757 147. 0.00489906 148. -0.00244087 149. 0.00644737 150. -0.00500143 151. -0.00178027 152. 0.00134033 153. 0.00010858 154. -0.00145123 155. -0.00060440 156. 0.00212533 157. 0.00495909 158. 0.00071808 159. -0.00541700 160. -0.00107635 161. -0.00015000 162. 0.00088773 163. -0.00122145 164. -0.00214905 165. -0.00148673 166. 0.00384914 167. 0.00374968 168. -0.04634696 169. -0.04641712 170. 0.00367952 171. -0.41906845 172. -0.42173646 173. -0.46793140 174. -0.47059941 175. -0.40723606 176. 0.00940855 177. 0.03299115 178. 0.01335072 179. 0.00805904 180. 0.03164163 181. 0.01200121 182. -0.01329882 183. -0.01881121 184. -0.00805424 185. -0.00819520 186. 0.00256177 187. -0.00268282 188. -0.00219055 189. -0.00342664 190. -0.00156465 191. -0.00357493 192. -0.00481102 193. -0.00294903 194. -0.00053693 195. 0.00916652 196. 0.00071209 197. -0.00114277 198. 0.00791750 199. 0.00731166 200. 0.01244220 201. 0.01215037 202. 0.01078848 203. 0.01266961 204. 0.01056108 205. 0.01237777 206. -0.00103514 207. -0.00179887 208. 0.00533396 209. 0.00160077 210. 0.00083704 211. 0.03818511 212. 0.03613654 213. 0.03356613 214. 0.02688285 215. 0.02431244 216. -0.02154547 217. -0.00686888 218. -0.02418182 219. -0.00504879 220. -0.02600191 221. -0.01972538 222. -0.00548421 223. -0.00388086 224. -0.00806691 225. -0.00631078 226. -0.00470743 227. -0.00889348 228. 0.00509820 229. 0.00543845 230. 0.00360172 231. 0.00383109 232. 0.00349084 233. 0.00520908 234. -0.00301600 235. -0.00199962 236. -0.00111007 237. -0.00403590 238. -0.00301952 239. -0.00212997 240. 0.01401172 241. 0.01075253 242. 0.00958556 243. 0.01663745 244. 0.01337826 245. 0.01221129 246. 0.00033584 247. -0.00042906 248. 0.00128862 249. 0.01558974 250. 0.01482483 251. 0.01654252 252. -0.03017903 253. -0.02090423 254. -0.01864172 255. -0.03168053 256. -0.02941801 257. 0.05173832 258. 0.04923766 259. 0.03207051 260. 0.04446320 261. 0.04196254 262. 0.02479540 263. -0.01391700 264. -0.01485497 265. -0.01137918 266. -0.01969393 267. -0.02063191 268. -0.01715612 269. 0.00698179 270. 0.00297915 271. 0.00833374 272. 0.00109183 273. -0.00291081 274. 0.00244378 275. -0.00307294 276. 0.00733612 277. 0.00348550 278. 0.00527997 279. 0.01568902 280. 0.01183840 281. -0.00856033 282. -0.01283171 283. -0.00699795 284. -0.00758709 285. -0.01185847 286. -0.00602471 287. 0.00529365 288. 0.00841410 289. -0.02361339 290. 0.00397890 291. 0.00709935 292. -0.02492814 Lambda that maximizes along the TS mode: 0.00000415 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00010464 step = -0.05103284 In cycle 2: lambdaN = -0.00054836 step = 0.00044372 In cycle 3: lambdaN = -0.00096518 step = 0.00041682 In cycle 4: lambdaN = -0.00097917 step = 0.00001399 In cycle 5: lambdaN = -0.00097861 step = -0.00000056 In cycle 6: lambdaN = -0.00097861 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0511 fct2 99990.0511 fct3 0.0000 lambda1 -0.0511 lambda2 -99990.0511 Using lambda anyway Hessian diagonal increased by 0.0013 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00119625 and components: 1. -0.00007336 2. -0.00599450 3. 0.00351638 4. -0.00609827 5. -0.00047560 6. -0.00196933 7. 0.00149061 8. -0.00258391 9. 0.00281630 10. -0.00191330 11. -0.00056216 12. -0.00002574 13. 0.00063754 14. 0.00015717 15. -0.00224431 16. -0.00676434 17. 0.00093104 18. 0.00085093 19. -0.00104853 20. -0.00085539 21. -0.00020155 22. 0.00089566 23. -0.00164380 24. 0.00000470 25. 0.00085357 26. 0.00084458 27. 0.00086365 28. 0.00031942 29. -0.00072192 30. -0.00018515 31. 0.00014222 32. -0.00033112 33. 0.00045733 34. 0.00110769 35. -0.00015134 36. -0.00230924 37. 0.00165211 38. 0.00032717 39. 0.00002944 40. -0.00003309 41. -0.00002407 42. -0.00020842 43. 0.00001819 44. -0.00026305 45. -0.00022821 46. 0.00004061 47. -0.00007111 48. 0.00386121 49. -0.00006253 50. 0.00006131 51. -0.00013002 52. -0.00042767 53. 0.00029247 54. 0.00011794 55. 0.00027626 56. 0.00391418 57. -0.00085079 58. -0.00305188 59. 0.01447750 60. -0.01522972 61. -0.00002928 62. 0.00003145 63. 0.02807416 64. 0.00386580 65. 0.00110087 66. -0.00927268 67. -0.02334918 68. -0.00338707 69. 0.00188877 70. 0.00239850 71. -0.01002316 72. -0.00039737 73. 0.00970944 74. 0.00225729 75. 0.00387502 76. -0.01265386 77. 0.00965608 78. -0.00192754 79. -0.00073087 80. 0.00044301 81. 0.00250461 82. -0.00226022 83. -0.00021251 84. -0.00010852 85. -0.00047369 86. 0.00285524 87. 0.00060122 88. -0.00070871 89. -0.01011258 90. 0.00363596 91. 0.00317375 92. 0.00167413 93. -0.00097158 94. 0.00060885 95. -0.00098023 96. -0.00056925 97. 0.00039601 98. 0.00205354 99. -0.00278044 100. 0.00072945 101. -0.00156245 102. -0.00146939 103. 0.00421451 104. -0.00890025 105. -0.00005841 106. 0.01075891 107. 0.00154854 108. 0.00046941 109. 0.00123117 110. 0.00038144 111. 0.00032808 112. -0.00413414 113. -0.00140121 114. -0.00019880 115. 0.00078945 116. 0.00000177 117. -0.00049418 118. 0.00146400 119. -0.00130193 120. -0.00163175 121. -0.00015295 122. -0.00390156 123. 0.00446882 124. 0.00268372 125. -0.00098707 126. -0.00053902 127. -0.00030792 128. -0.00013109 129. 0.00020053 130. 0.00164971 131. -0.00090250 132. -0.00045711 133. -0.00169347 134. 0.00109799 135. 0.00049733 136. 0.00146529 137. -0.00581378 138. 0.00629642 139. -0.00227696 140. 0.00594578 141. -0.01700701 142. 0.00959900 143. 0.00410263 144. -0.00074813 145. -0.00478516 146. -0.00126757 147. 0.00489906 148. -0.00244087 149. 0.00644737 150. -0.00500143 151. -0.00178027 152. 0.00134033 153. 0.00010858 154. -0.00145123 155. -0.00060440 156. 0.00212533 157. 0.00495909 158. 0.00071808 159. -0.00541700 160. -0.00107635 161. -0.00015000 162. 0.00088773 163. -0.00122145 164. -0.00214905 165. -0.00148673 166. 0.00384914 167. 0.00374968 168. -0.04634696 169. -0.04641712 170. 0.00367952 171. -0.41906845 172. -0.42173646 173. -0.46793140 174. -0.47059941 175. -0.40723606 176. 0.00940855 177. 0.03299115 178. 0.01335072 179. 0.00805904 180. 0.03164163 181. 0.01200121 182. -0.01329882 183. -0.01881121 184. -0.00805424 185. -0.00819520 186. 0.00256177 187. -0.00268282 188. -0.00219055 189. -0.00342664 190. -0.00156465 191. -0.00357493 192. -0.00481102 193. -0.00294903 194. -0.00053693 195. 0.00916652 196. 0.00071209 197. -0.00114277 198. 0.00791750 199. 0.00731166 200. 0.01244220 201. 0.01215037 202. 0.01078848 203. 0.01266961 204. 0.01056108 205. 0.01237777 206. -0.00103514 207. -0.00179887 208. 0.00533396 209. 0.00160077 210. 0.00083704 211. 0.03818511 212. 0.03613654 213. 0.03356613 214. 0.02688285 215. 0.02431244 216. -0.02154547 217. -0.00686888 218. -0.02418182 219. -0.00504879 220. -0.02600191 221. -0.01972538 222. -0.00548421 223. -0.00388086 224. -0.00806691 225. -0.00631078 226. -0.00470743 227. -0.00889348 228. 0.00509820 229. 0.00543845 230. 0.00360172 231. 0.00383109 232. 0.00349084 233. 0.00520908 234. -0.00301600 235. -0.00199962 236. -0.00111007 237. -0.00403590 238. -0.00301952 239. -0.00212997 240. 0.01401172 241. 0.01075253 242. 0.00958556 243. 0.01663745 244. 0.01337826 245. 0.01221129 246. 0.00033584 247. -0.00042906 248. 0.00128862 249. 0.01558974 250. 0.01482483 251. 0.01654252 252. -0.03017903 253. -0.02090423 254. -0.01864172 255. -0.03168053 256. -0.02941801 257. 0.05173832 258. 0.04923766 259. 0.03207051 260. 0.04446320 261. 0.04196254 262. 0.02479540 263. -0.01391700 264. -0.01485497 265. -0.01137918 266. -0.01969393 267. -0.02063191 268. -0.01715612 269. 0.00698179 270. 0.00297915 271. 0.00833374 272. 0.00109183 273. -0.00291081 274. 0.00244378 275. -0.00307294 276. 0.00733612 277. 0.00348550 278. 0.00527997 279. 0.01568902 280. 0.01183840 281. -0.00856033 282. -0.01283171 283. -0.00699795 284. -0.00758709 285. -0.01185847 286. -0.00602471 287. 0.00529365 288. 0.00841410 289. -0.02361339 290. 0.00397890 291. 0.00709935 292. -0.02492814 Lambda that maximizes along the TS mode: 0.00000874 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00044717 step = 0.00044717 In cycle 2: lambdaN = -0.00080241 step = 0.00035524 In cycle 3: lambdaN = -0.00083045 step = 0.00002804 In cycle 4: lambdaN = -0.00083055 step = 0.00000010 In cycle 5: lambdaN = -0.00083055 step = 0.00000000 Lambda that minimizes along all other modes: -0.00083055 Calculated stepsize too large ( 0.5892 > 0.4667). Scaled with 0.7920. The final length of the internal step .... 0.4667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0273096010 Transforming coordinates: Iter 0: RMS(Cart)= 0.0605810739 RMS(Int)= 0.0272625962 Iter 5: RMS(Cart)= 0.0000000956 RMS(Int)= 0.0000000579 done Storing new coordinates .... done The predicted energy change is .... -0.000627292 Previously predicted energy change .... -0.000414221 Actually observed energy change .... -0.000395859 Ratio of predicted to observed change .... 0.955672305 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003958591 0.0000050000 NO RMS gradient 0.0001425302 0.0001000000 NO MAX gradient 0.0004337036 0.0003000000 NO RMS step 0.0273096010 0.0020000000 NO MAX step 0.1055706948 0.0040000000 NO ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.99 Max(Dihed) 6.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000060 0.0000 1.3312 2. B(C 2,C 1) 1.5237 0.000122 -0.0007 1.5230 3. B(C 3,C 2) 1.5366 -0.000079 -0.0002 1.5363 4. B(C 4,C 2) 1.5415 0.000029 -0.0001 1.5415 5. B(C 5,C 4) 1.5280 0.000029 -0.0000 1.5280 6. B(C 6,C 5) 1.5418 0.000129 -0.0003 1.5415 7. B(C 7,C 6) 1.5751 -0.000084 -0.0011 1.5740 8. B(C 8,C 6) 1.4753 0.000072 -0.0012 1.4740 9. B(C 9,C 8) 1.4759 0.000075 -0.0006 1.4752 10. B(C 10,C 9) 1.5263 -0.000428 0.0002 1.5265 11. B(C 11,C 10) 1.5359 0.000359 -0.0018 1.5341 12. B(C 12,C 11) 1.5465 -0.000191 0.0028 1.5493 13. B(C 13,C 12) 1.5363 -0.000086 0.0005 1.5368 14. B(C 14,C 12) 1.5330 0.000043 -0.0004 1.5326 15. B(C 15,C 8) 1.4613 -0.000342 0.0008 1.4621 16. B(C 15,C 12) 1.5672 -0.000079 0.0017 1.5689 17. B(C 16,C 15) 1.5391 0.000185 -0.0017 1.5374 18. B(C 17,C 16) 1.5350 -0.000104 0.0022 1.5373 19. B(C 18,C 17) 1.5230 -0.000248 0.0009 1.5239 20. B(C 18,C 6) 1.5550 -0.000002 0.0005 1.5555 21. B(C 19,C 18) 1.5299 -0.000063 0.0002 1.5300 22. B(C 19,C 2) 1.5368 -0.000111 0.0004 1.5372 23. B(H 20,C 0) 1.0943 0.000077 -0.0003 1.0940 24. B(H 21,C 0) 1.0910 -0.000001 0.0000 1.0910 25. B(H 22,C 1) 1.0960 0.000007 0.0001 1.0961 26. B(H 23,C 3) 1.0992 -0.000021 -0.0000 1.0992 27. B(H 24,C 3) 1.1002 0.000006 -0.0001 1.1001 28. B(H 25,C 3) 1.0989 0.000008 -0.0001 1.0988 29. B(H 26,C 4) 1.1000 0.000033 0.0001 1.1001 30. B(H 27,C 4) 1.1024 0.000017 0.0000 1.1024 31. B(H 28,C 5) 1.1024 0.000027 -0.0000 1.1024 32. B(H 29,C 5) 1.0996 -0.000083 0.0002 1.0998 33. B(H 30,C 7) 1.0985 0.000008 0.0001 1.0985 34. B(H 31,C 7) 1.0992 0.000056 -0.0003 1.0988 35. B(H 32,C 7) 1.0978 0.000024 0.0001 1.0978 36. B(H 33,C 9) 1.0973 -0.000130 0.0002 1.0975 37. B(H 34,C 9) 1.1124 0.000231 -0.0006 1.1118 38. B(H 35,C 10) 1.1009 0.000010 0.0004 1.1013 39. B(H 36,C 10) 1.0970 -0.000053 0.0000 1.0970 40. B(H 37,C 11) 1.0995 -0.000009 0.0001 1.0997 41. B(H 38,C 11) 1.0991 -0.000059 -0.0001 1.0990 42. B(H 39,C 13) 1.1004 0.000033 -0.0003 1.1001 43. B(H 40,C 13) 1.0992 -0.000000 -0.0000 1.0991 44. B(H 41,C 13) 1.1004 0.000039 -0.0001 1.1003 45. B(H 42,C 14) 1.0977 -0.000051 0.0003 1.0980 46. B(H 43,C 14) 1.0995 0.000024 -0.0000 1.0995 47. B(H 44,C 14) 1.1004 -0.000044 0.0001 1.1006 48. B(H 45,C 15) 1.1316 0.000055 -0.0012 1.1304 49. B(H 46,C 16) 1.0979 0.000046 -0.0003 1.0976 50. B(H 47,C 16) 1.0983 -0.000122 0.0005 1.0988 51. B(H 48,C 17) 1.0984 -0.000033 -0.0000 1.0983 52. B(H 49,C 17) 1.1001 -0.000005 0.0000 1.1001 53. B(H 50,C 18) 1.1047 0.000075 -0.0002 1.1045 54. B(H 51,C 19) 1.1022 0.000001 0.0001 1.1022 55. B(H 52,C 19) 1.1042 0.000008 -0.0001 1.1042 56. A(C 1,C 0,H 20) 122.07 -0.000076 0.11 122.18 57. A(H 20,C 0,H 21) 116.73 0.000037 -0.02 116.71 58. A(C 1,C 0,H 21) 121.20 0.000039 -0.09 121.11 59. A(C 0,C 1,C 2) 124.74 -0.000375 0.29 125.03 60. A(C 2,C 1,H 22) 116.58 0.000297 -0.22 116.36 61. A(C 0,C 1,H 22) 118.68 0.000078 -0.07 118.60 62. A(C 3,C 2,C 4) 111.03 0.000039 0.02 111.05 63. A(C 1,C 2,C 4) 109.11 -0.000230 -0.06 109.05 64. A(C 3,C 2,C 19) 110.69 -0.000170 0.02 110.71 65. A(C 4,C 2,C 19) 107.78 0.000099 -0.01 107.77 66. A(C 1,C 2,C 19) 108.68 0.000125 -0.11 108.58 67. A(C 1,C 2,C 3) 109.49 0.000136 0.13 109.62 68. A(H 23,C 3,H 24) 107.86 0.000024 -0.01 107.85 69. A(C 2,C 3,H 24) 112.85 -0.000000 -0.04 112.81 70. A(C 2,C 3,H 23) 110.23 -0.000022 -0.01 110.22 71. A(C 2,C 3,H 25) 110.54 -0.000015 0.13 110.67 72. A(H 23,C 3,H 25) 107.61 -0.000009 0.03 107.64 73. A(H 24,C 3,H 25) 107.56 0.000023 -0.11 107.45 74. A(C 5,C 4,H 27) 109.81 -0.000026 0.06 109.87 75. A(H 26,C 4,H 27) 105.94 0.000017 -0.02 105.93 76. A(C 5,C 4,H 26) 109.01 0.000067 0.01 109.02 77. A(C 2,C 4,H 26) 109.67 0.000014 -0.06 109.60 78. A(C 2,C 4,C 5) 113.35 -0.000119 -0.01 113.35 79. A(C 2,C 4,H 27) 108.79 0.000055 0.02 108.81 80. A(C 4,C 5,H 28) 109.69 -0.000031 -0.10 109.59 81. A(C 4,C 5,C 6) 112.47 0.000132 0.13 112.60 82. A(C 4,C 5,H 29) 108.72 -0.000137 0.09 108.81 83. A(H 28,C 5,H 29) 106.98 0.000024 -0.04 106.95 84. A(C 6,C 5,H 29) 110.10 0.000075 -0.07 110.03 85. A(C 6,C 5,H 28) 108.72 -0.000067 -0.01 108.70 86. A(C 8,C 6,C 18) 110.70 0.000124 -0.29 110.41 87. A(C 7,C 6,C 18) 111.38 0.000033 0.00 111.38 88. A(C 5,C 6,C 18) 111.04 -0.000165 0.06 111.10 89. A(C 7,C 6,C 8) 98.71 -0.000260 0.39 99.10 90. A(C 5,C 6,C 8) 114.59 0.000181 -0.18 114.42 91. A(C 5,C 6,C 7) 109.85 0.000086 0.04 109.89 92. A(H 30,C 7,H 32) 108.84 0.000135 -0.11 108.73 93. A(C 6,C 7,H 32) 110.25 -0.000039 0.15 110.39 94. A(H 30,C 7,H 31) 107.71 0.000042 0.06 107.77 95. A(C 6,C 7,H 31) 113.64 -0.000133 -0.04 113.61 96. A(C 6,C 7,H 30) 107.40 0.000026 -0.10 107.30 97. A(H 31,C 7,H 32) 108.87 -0.000017 0.03 108.90 98. A(C 6,C 8,C 9) 121.24 0.000326 0.28 121.52 99. A(C 6,C 8,C 15) 121.39 -0.000159 -0.06 121.32 100. A(C 9,C 8,C 15) 117.37 -0.000166 -0.21 117.16 101. A(C 8,C 9,C 10) 114.89 0.000199 -0.99 113.90 102. A(C 10,C 9,H 34) 111.36 0.000334 -0.25 111.10 103. A(H 33,C 9,H 34) 104.66 -0.000075 0.31 104.98 104. A(C 8,C 9,H 34) 103.22 -0.000363 0.82 104.04 105. A(C 10,C 9,H 33) 111.36 -0.000277 0.32 111.68 106. A(C 8,C 9,H 33) 110.60 0.000165 -0.11 110.49 107. A(C 9,C 10,C 11) 114.79 0.000120 -0.50 114.29 108. A(H 35,C 10,H 36) 105.54 -0.000163 0.17 105.71 109. A(C 11,C 10,H 36) 110.97 0.000193 -0.14 110.83 110. A(C 9,C 10,H 36) 108.36 -0.000124 0.20 108.57 111. A(C 11,C 10,H 35) 109.84 0.000086 0.20 110.05 112. A(C 9,C 10,H 35) 106.85 -0.000151 0.13 106.97 113. A(C 10,C 11,C 12) 115.01 -0.000295 -0.09 114.92 114. A(H 37,C 11,H 38) 105.66 -0.000091 0.05 105.71 115. A(C 12,C 11,H 38) 109.00 0.000022 0.29 109.30 116. A(C 10,C 11,H 38) 108.04 0.000103 -0.12 107.91 117. A(C 12,C 11,H 37) 107.95 -0.000012 0.04 107.99 118. A(C 10,C 11,H 37) 110.77 0.000284 -0.16 110.61 119. A(C 11,C 12,C 14) 108.13 -0.000206 0.30 108.42 120. A(C 11,C 12,C 13) 110.43 0.000024 -0.20 110.23 121. A(C 14,C 12,C 15) 109.94 -0.000034 -0.06 109.88 122. A(C 13,C 12,C 15) 108.58 -0.000157 0.11 108.69 123. A(C 11,C 12,C 15) 110.75 0.000194 0.05 110.81 124. A(C 13,C 12,C 14) 109.00 0.000181 -0.21 108.79 125. A(H 39,C 13,H 41) 108.23 0.000049 -0.02 108.21 126. A(H 40,C 13,H 41) 107.00 -0.000007 -0.01 106.99 127. A(C 12,C 13,H 41) 112.81 -0.000072 0.08 112.89 128. A(H 39,C 13,H 40) 107.21 0.000008 -0.03 107.18 129. A(C 12,C 13,H 40) 109.48 -0.000015 -0.09 109.39 130. A(C 12,C 13,H 39) 111.84 0.000038 0.07 111.91 131. A(H 43,C 14,H 44) 107.67 -0.000052 0.04 107.71 132. A(H 42,C 14,H 44) 108.65 0.000011 0.03 108.68 133. A(C 12,C 14,H 44) 111.35 -0.000020 0.03 111.38 134. A(H 42,C 14,H 43) 107.44 -0.000005 0.01 107.45 135. A(C 12,C 14,H 43) 108.84 -0.000072 0.03 108.87 136. A(C 12,C 14,H 42) 112.70 0.000131 -0.13 112.56 137. A(C 12,C 15,C 16) 114.38 -0.000213 -0.05 114.33 138. A(C 8,C 15,C 16) 119.11 0.000150 -0.23 118.88 139. A(C 16,C 15,H 45) 107.63 0.000154 0.03 107.65 140. A(C 12,C 15,H 45) 105.05 -0.000060 0.13 105.18 141. A(C 8,C 15,H 45) 92.73 -0.000132 0.63 93.37 142. A(C 8,C 15,C 12) 114.22 0.000104 -0.26 113.95 143. A(C 15,C 16,C 17) 116.33 -0.000102 0.18 116.51 144. A(H 46,C 16,H 47) 105.30 0.000067 -0.06 105.23 145. A(C 17,C 16,H 47) 109.23 -0.000367 0.14 109.37 146. A(C 15,C 16,H 47) 108.02 0.000249 -0.27 107.76 147. A(C 17,C 16,H 46) 110.49 0.000153 0.01 110.50 148. A(C 15,C 16,H 46) 106.88 0.000028 -0.04 106.84 149. A(C 16,C 17,C 18) 113.51 0.000004 0.45 113.96 150. A(C 18,C 17,H 49) 108.42 -0.000249 -0.04 108.38 151. A(C 16,C 17,H 49) 110.20 0.000210 -0.19 110.01 152. A(C 18,C 17,H 48) 109.28 -0.000014 -0.37 108.91 153. A(C 16,C 17,H 48) 109.76 -0.000031 0.08 109.85 154. A(H 48,C 17,H 49) 105.34 0.000084 0.03 105.36 155. A(C 6,C 18,C 17) 110.87 -0.000090 0.39 111.26 156. A(C 19,C 18,H 50) 108.09 0.000086 -0.04 108.05 157. A(C 17,C 18,H 50) 108.84 0.000103 -0.04 108.79 158. A(C 6,C 18,H 50) 106.12 -0.000039 -0.10 106.02 159. A(C 17,C 18,C 19) 110.68 -0.000184 -0.16 110.52 160. A(C 6,C 18,C 19) 112.05 0.000137 -0.05 111.99 161. A(H 51,C 19,H 52) 105.77 0.000052 -0.00 105.77 162. A(C 18,C 19,H 52) 109.05 -0.000047 -0.04 109.01 163. A(C 2,C 19,H 52) 108.75 -0.000012 -0.02 108.73 164. A(C 18,C 19,H 51) 108.20 0.000020 -0.00 108.20 165. A(C 2,C 19,H 51) 109.68 0.000062 -0.02 109.67 166. A(C 2,C 19,C 18) 114.99 -0.000065 0.07 115.06 167. D(H 22,C 1,C 0,H 21) 0.33 0.000088 -0.25 0.08 168. D(C 2,C 1,C 0,H 21) -179.59 -0.000031 0.45 -179.13 169. D(C 2,C 1,C 0,H 20) 0.63 -0.000007 0.35 0.98 170. D(H 22,C 1,C 0,H 20) -179.45 0.000112 -0.35 -179.81 171. D(C 4,C 2,C 1,C 0) 63.80 0.000028 2.09 65.89 0.42 172. D(C 3,C 2,C 1,C 0) -57.90 0.000039 2.03 -55.87 0.42 173. D(C 4,C 2,C 1,H 22) -116.12 -0.000089 2.79 -113.33 0.47 174. D(C 3,C 2,C 1,H 22) 122.18 -0.000078 2.72 124.90 0.47 175. D(C 19,C 2,C 1,C 0) -178.92 0.000087 1.98 -176.94 0.41 176. D(H 24,C 3,C 2,C 19) -59.12 -0.000006 0.29 -58.83 177. D(H 24,C 3,C 2,C 1) -178.91 -0.000141 0.32 -178.60 178. D(H 24,C 3,C 2,C 4) 60.55 0.000032 0.30 60.85 179. D(H 23,C 3,C 2,C 19) 61.54 0.000010 0.24 61.79 180. D(H 23,C 3,C 2,C 1) -58.25 -0.000125 0.27 -57.98 181. D(H 23,C 3,C 2,C 4) -178.79 0.000048 0.26 -178.53 182. D(H 26,C 4,C 2,C 19) 177.44 -0.000009 -0.13 177.30 183. D(H 26,C 4,C 2,C 3) 56.05 0.000112 -0.17 55.88 184. D(H 26,C 4,C 2,C 1) -64.72 0.000069 -0.30 -65.02 185. D(C 5,C 4,C 2,C 3) -66.03 0.000097 -0.13 -66.16 186. D(C 5,C 4,C 2,C 1) 173.20 0.000054 -0.26 172.94 187. D(C 5,C 4,C 2,C 19) 55.36 -0.000024 -0.10 55.26 188. D(H 28,C 5,C 4,H 27) -173.27 -0.000008 0.23 -173.04 189. D(H 28,C 5,C 4,H 26) -57.62 0.000035 0.24 -57.37 190. D(H 28,C 5,C 4,C 2) 64.83 0.000021 0.17 65.00 191. D(C 6,C 5,C 4,H 27) 65.61 0.000010 0.23 65.83 192. D(C 6,C 5,C 4,H 26) -178.74 0.000054 0.25 -178.49 193. D(C 6,C 5,C 4,C 2) -56.29 0.000040 0.17 -56.13 194. D(C 7,C 6,C 5,H 29) 49.20 -0.000069 -0.13 49.08 195. D(C 8,C 6,C 5,C 4) 177.77 0.000129 -0.69 177.08 196. D(C 7,C 6,C 5,C 4) -72.22 -0.000037 -0.27 -72.49 197. D(C 7,C 6,C 5,H 28) 166.10 -0.000037 -0.22 165.88 198. D(C 8,C 6,C 5,H 29) -60.81 0.000097 -0.54 -61.35 199. D(C 8,C 6,C 5,H 28) 56.09 0.000129 -0.63 55.46 200. D(H 31,C 7,C 6,C 8) -44.84 0.000053 -1.89 -46.73 201. D(H 31,C 7,C 6,C 5) -165.03 -0.000054 -1.91 -166.94 202. D(H 30,C 7,C 6,C 18) -47.51 0.000082 -2.00 -49.51 203. D(H 30,C 7,C 6,C 8) -163.87 0.000063 -1.88 -165.75 204. D(H 31,C 7,C 6,C 18) 71.51 0.000073 -2.02 69.50 205. D(H 30,C 7,C 6,C 5) 75.94 -0.000044 -1.89 74.05 206. D(C 15,C 8,C 6,C 7) 90.76 0.000044 -1.51 89.25 207. D(C 15,C 8,C 6,C 5) -152.63 0.000065 -1.30 -153.93 208. D(C 9,C 8,C 6,C 18) 153.58 0.000180 -2.43 151.15 209. D(C 9,C 8,C 6,C 7) -89.55 0.000132 -2.33 -91.87 210. D(C 9,C 8,C 6,C 5) 27.06 0.000152 -2.11 24.95 211. D(H 34,C 9,C 8,C 6) 79.80 -0.000429 1.79 81.58 212. D(H 33,C 9,C 8,C 15) 148.03 -0.000144 0.31 148.34 213. D(H 33,C 9,C 8,C 6) -31.67 -0.000229 1.09 -30.58 214. D(C 10,C 9,C 8,C 15) 20.93 -0.000069 0.81 21.74 215. D(C 10,C 9,C 8,C 6) -158.78 -0.000154 1.59 -157.18 216. D(H 35,C 10,C 9,H 33) -52.82 0.000099 -3.82 -56.64 217. D(H 35,C 10,C 9,C 8) 73.89 0.000252 -4.55 69.35 218. D(C 11,C 10,C 9,H 34) 68.73 0.000080 -4.28 64.45 219. D(C 11,C 10,C 9,C 8) -48.15 0.000175 -4.58 -52.73 220. D(H 35,C 10,C 9,H 34) -169.23 0.000157 -4.25 -173.48 221. D(C 11,C 10,C 9,H 33) -174.86 0.000022 -3.85 -178.71 222. D(H 37,C 11,C 10,H 36) 21.94 -0.000159 5.80 27.75 223. D(H 37,C 11,C 10,H 35) 138.26 -0.000192 6.05 144.31 224. D(H 37,C 11,C 10,C 9) -101.33 -0.000241 6.02 -95.31 225. D(C 12,C 11,C 10,H 36) 144.67 -0.000170 5.67 150.35 226. D(C 12,C 11,C 10,H 35) -99.01 -0.000203 5.92 -93.09 227. D(C 12,C 11,C 10,C 9) 21.40 -0.000251 5.89 27.29 228. D(C 13,C 12,C 11,C 10) -93.00 0.000182 -3.74 -96.74 229. D(C 13,C 12,C 11,H 37) 31.23 0.000336 -3.98 27.26 230. D(C 14,C 12,C 11,H 38) 26.37 0.000125 -3.55 22.82 231. D(C 14,C 12,C 11,H 37) -87.94 0.000227 -3.79 -91.72 232. D(C 14,C 12,C 11,C 10) 147.84 0.000074 -3.56 144.28 233. D(C 13,C 12,C 11,H 38) 145.54 0.000234 -3.74 141.80 234. D(H 40,C 13,C 12,C 15) 173.40 -0.000115 0.84 174.24 235. D(H 40,C 13,C 12,C 14) 53.64 -0.000088 0.97 54.61 236. D(H 40,C 13,C 12,C 11) -64.99 0.000039 0.86 -64.14 237. D(H 39,C 13,C 12,C 15) 54.72 -0.000140 0.90 55.61 238. D(H 39,C 13,C 12,C 14) -65.04 -0.000112 1.03 -64.01 239. D(H 39,C 13,C 12,C 11) 176.32 0.000014 0.92 177.24 240. D(H 43,C 14,C 12,C 15) 172.46 0.000025 0.50 172.96 241. D(H 43,C 14,C 12,C 13) -68.63 -0.000077 0.47 -68.16 242. D(H 43,C 14,C 12,C 11) 51.44 -0.000064 0.29 51.72 243. D(H 42,C 14,C 12,C 15) -68.46 0.000051 0.45 -68.01 244. D(H 42,C 14,C 12,C 13) 50.45 -0.000051 0.42 50.87 245. D(H 42,C 14,C 12,C 11) 170.52 -0.000038 0.24 170.75 246. D(C 16,C 15,C 12,C 14) 43.20 -0.000049 0.54 43.74 247. D(C 16,C 15,C 12,C 13) -75.96 -0.000154 0.76 -75.20 248. D(C 16,C 15,C 12,C 11) 162.64 -0.000203 0.90 163.54 249. D(C 8,C 15,C 12,C 14) -174.66 0.000063 -0.26 -174.92 250. D(C 8,C 15,C 12,C 13) 66.18 -0.000042 -0.04 66.14 251. D(C 8,C 15,C 12,C 11) -55.23 -0.000092 0.11 -55.13 252. D(H 45,C 15,C 8,C 6) 102.35 0.000171 0.07 102.42 253. D(C 16,C 15,C 8,C 9) 170.71 -0.000055 0.50 171.21 254. D(C 16,C 15,C 8,C 6) -9.59 0.000031 -0.29 -9.88 255. D(C 12,C 15,C 8,C 9) 30.50 -0.000025 1.25 31.74 256. D(C 12,C 15,C 8,C 6) -149.80 0.000061 0.45 -149.34 257. D(H 46,C 16,C 15,H 45) 34.44 -0.000133 2.92 37.36 258. D(H 46,C 16,C 15,C 12) -81.86 -0.000037 2.77 -79.10 259. D(H 46,C 16,C 15,C 8) 137.98 -0.000127 3.62 141.60 260. D(C 17,C 16,C 15,H 45) -89.50 -0.000285 2.81 -86.69 261. D(C 17,C 16,C 15,C 12) 154.20 -0.000189 2.66 156.86 262. D(C 17,C 16,C 15,C 8) 14.05 -0.000279 3.51 17.56 263. D(H 48,C 17,C 16,H 47) -96.60 0.000354 -4.66 -101.27 264. D(H 48,C 17,C 16,H 46) 18.77 0.000309 -4.64 14.13 265. D(H 48,C 17,C 16,C 15) 140.83 0.000395 -4.56 136.27 266. D(C 18,C 17,C 16,H 47) 140.79 0.000393 -4.57 136.22 267. D(C 18,C 17,C 16,H 46) -103.83 0.000348 -4.55 -108.38 268. D(C 18,C 17,C 16,C 15) 18.22 0.000434 -4.46 13.76 269. D(C 19,C 18,C 17,H 49) -56.27 -0.000123 2.50 -53.77 270. D(C 19,C 18,C 17,H 48) 58.05 -0.000164 2.32 60.37 271. D(C 19,C 18,C 17,C 16) -179.08 -0.000212 2.47 -176.60 272. D(C 6,C 18,C 17,H 49) 68.71 -0.000145 2.60 71.31 273. D(C 6,C 18,C 17,H 48) -176.97 -0.000186 2.42 -174.55 274. D(C 6,C 18,C 17,C 16) -54.09 -0.000235 2.58 -51.52 275. D(C 19,C 18,C 6,C 8) -177.83 -0.000177 0.61 -177.22 276. D(C 19,C 18,C 6,C 7) 73.40 0.000049 0.30 73.70 277. D(C 19,C 18,C 6,C 5) -49.37 0.000032 0.19 -49.18 278. D(C 17,C 18,C 6,C 8) 57.96 0.000030 0.57 58.53 279. D(C 17,C 18,C 6,C 7) -50.81 0.000257 0.26 -50.55 280. D(C 17,C 18,C 6,C 5) -173.58 0.000240 0.15 -173.43 281. D(H 51,C 19,C 18,H 50) 59.49 0.000016 0.17 59.66 282. D(H 51,C 19,C 18,C 17) -59.62 -0.000055 0.34 -59.28 283. D(H 51,C 19,C 18,C 6) 176.07 0.000100 -0.01 176.06 284. D(C 2,C 19,C 18,H 50) -63.50 -0.000035 0.14 -63.36 285. D(C 2,C 19,C 18,C 17) 177.40 -0.000106 0.32 177.71 286. D(C 2,C 19,C 18,C 6) 53.08 0.000049 -0.04 53.04 287. D(H 51,C 19,C 2,C 4) -176.57 -0.000056 -0.09 -176.66 288. D(H 51,C 19,C 2,C 3) -54.97 -0.000048 -0.06 -55.02 289. D(H 51,C 19,C 2,C 1) 65.31 0.000095 0.06 65.36 290. D(C 18,C 19,C 2,C 4) -54.38 -0.000028 -0.05 -54.43 291. D(C 18,C 19,C 2,C 3) 67.22 -0.000020 -0.02 67.20 292. D(C 18,C 19,C 2,C 1) -172.50 0.000122 0.09 -172.41 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.651 %) Internal coordinates : 0.000 s ( 0.146 %) B/P matrices and projection : 0.011 s (39.886 %) Hessian update/contruction : 0.002 s ( 5.872 %) Making the step : 0.010 s (35.869 %) Converting the step to Cartesian: 0.001 s ( 2.389 %) Storing new data : 0.000 s ( 0.146 %) Checking convergence : 0.000 s ( 0.143 %) Final printing : 0.002 s ( 8.894 %) Total time : 0.027 s Time for energy+gradient : 69.591 s Time for complete geometry iter : 69.812 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.692341 -0.360434 -1.320267 C 4.485703 -0.919238 -1.381680 C 3.308846 -0.559223 -0.484513 C 3.714943 -0.719895 0.988455 C 2.872613 0.888659 -0.783915 C 1.589873 1.296555 -0.060752 C 0.410721 0.352498 -0.367989 C -0.097838 0.591605 -1.838241 C -0.830062 0.669127 0.362134 C -1.110583 2.031309 0.855089 C -2.105493 2.073770 2.011804 C -3.419064 1.334010 1.730684 C -3.299752 0.174097 0.710964 C -3.707913 0.654484 -0.690635 C -4.247307 -0.950832 1.141814 C -1.826368 -0.362273 0.650430 C -1.680045 -1.741318 -0.013264 C -0.297525 -2.077408 -0.595269 C 0.809225 -1.133760 -0.140446 C 2.130384 -1.484650 -0.827716 H 5.939656 0.412789 -0.586936 H 6.487177 -0.658441 -2.005688 H 4.302835 -1.691206 -2.137971 H 4.048011 -1.749624 1.180598 H 2.892918 -0.495959 1.684431 H 4.548710 -0.048461 1.236354 H 3.678667 1.582541 -0.502960 H 2.741282 1.002353 -1.872587 H 1.764740 1.301125 1.027694 H 1.332769 2.326492 -0.348434 H 0.643462 0.147660 -2.516620 H -1.068955 0.122938 -2.049608 H -0.168700 1.666795 -2.048433 H -0.176225 2.550920 1.103258 H -1.507784 2.565225 -0.035508 H -1.602613 1.633830 2.887228 H -2.295060 3.121994 2.273995 H -4.187848 2.030985 1.366699 H -3.799884 0.942801 2.684509 H -3.586035 -0.135163 -1.446835 H -4.770102 0.937012 -0.684634 H -3.142010 1.538098 -1.021829 H -4.338530 -1.738823 0.382596 H -5.250127 -0.529294 1.301769 H -3.921972 -1.409072 2.088081 H -1.504801 -0.465292 1.729254 H -1.974126 -2.487784 0.735796 H -2.437212 -1.814293 -0.806201 H -0.020475 -3.106369 -0.329213 H -0.337377 -2.061377 -1.694532 H 0.949220 -1.248447 0.949164 H 2.387633 -2.524612 -0.568545 H 1.980059 -1.476422 -1.921578 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.756966 -0.681121 -2.494944 1 C 6.0000 0 12.011 8.476749 -1.737109 -2.610998 2 C 6.0000 0 12.011 6.252812 -1.056778 -0.915598 3 C 6.0000 0 12.011 7.020225 -1.360404 1.867910 4 C 6.0000 0 12.011 5.428451 1.679322 -1.481384 5 C 6.0000 0 12.011 3.004424 2.450134 -0.114805 6 C 6.0000 0 12.011 0.776149 0.666124 -0.695399 7 C 6.0000 0 12.011 -0.184887 1.117971 -3.473772 8 C 6.0000 0 12.011 -1.568589 1.264466 0.684334 9 C 6.0000 0 12.011 -2.098697 3.838617 1.615884 10 C 6.0000 0 12.011 -3.978804 3.918857 3.801758 11 C 6.0000 0 12.011 -6.461095 2.520914 3.270518 12 C 6.0000 0 12.011 -6.235627 0.328996 1.343528 13 C 6.0000 0 12.011 -7.006940 1.236796 -1.305111 14 C 6.0000 0 12.011 -8.026248 -1.796813 2.157715 15 C 6.0000 0 12.011 -3.451336 -0.684597 1.229134 16 C 6.0000 0 12.011 -3.174826 -3.290614 -0.025065 17 C 6.0000 0 12.011 -0.562241 -3.925732 -1.124895 18 C 6.0000 0 12.011 1.529214 -2.142496 -0.265404 19 C 6.0000 0 12.011 4.025842 -2.805582 -1.564157 20 H 1.0000 0 1.008 11.224323 0.780058 -1.109148 21 H 1.0000 0 1.008 12.258989 -1.244274 -3.790201 22 H 1.0000 0 1.008 8.131179 -3.195916 -4.040179 23 H 1.0000 0 1.008 7.649633 -3.306310 2.231007 24 H 1.0000 0 1.008 5.466823 -0.937227 3.183114 25 H 1.0000 0 1.008 8.595816 -0.091577 2.336370 26 H 1.0000 0 1.008 6.951674 2.990569 -0.950456 27 H 1.0000 0 1.008 5.180271 1.894173 -3.538676 28 H 1.0000 0 1.008 3.334876 2.458770 1.942061 29 H 1.0000 0 1.008 2.518568 4.396433 -0.658445 30 H 1.0000 0 1.008 1.215967 0.279037 -4.755723 31 H 1.0000 0 1.008 -2.020032 0.232319 -3.873198 32 H 1.0000 0 1.008 -0.318797 3.149786 -3.870976 33 H 1.0000 0 1.008 -0.333018 4.820541 2.084856 34 H 1.0000 0 1.008 -2.849299 4.847572 -0.067100 35 H 1.0000 0 1.008 -3.028500 3.087492 5.456070 36 H 1.0000 0 1.008 -4.337035 5.899714 4.297228 37 H 1.0000 0 1.008 -7.913886 3.838006 2.582687 38 H 1.0000 0 1.008 -7.180740 1.781637 5.072987 39 H 1.0000 0 1.008 -6.776624 -0.255422 -2.734121 40 H 1.0000 0 1.008 -9.014187 1.770696 -1.293771 41 H 1.0000 0 1.008 -5.937538 2.906583 -1.930976 42 H 1.0000 0 1.008 -8.198634 -3.285898 0.723001 43 H 1.0000 0 1.008 -9.921302 -1.000222 2.459986 44 H 1.0000 0 1.008 -7.411453 -2.662760 3.945901 45 H 1.0000 0 1.008 -2.843661 -0.879275 3.267816 46 H 1.0000 0 1.008 -3.730557 -4.701230 1.390453 47 H 1.0000 0 1.008 -4.605664 -3.428518 -1.523500 48 H 1.0000 0 1.008 -0.038692 -5.870187 -0.622123 49 H 1.0000 0 1.008 -0.637550 -3.895439 -3.202202 50 H 1.0000 0 1.008 1.793766 -2.359222 1.793660 51 H 1.0000 0 1.008 4.511972 -4.770825 -1.074394 52 H 1.0000 0 1.008 3.741769 -2.790034 -3.631256 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331169214018 0.00000000 0.00000000 C 2 1 0 1.522994455288 125.03166443 0.00000000 C 3 2 1 1.536348684419 109.62156526 304.12497824 C 3 2 1 1.541526310046 109.04343215 65.89598459 C 5 3 2 1.527993585212 113.35185682 172.94245493 C 6 5 3 1.541440540692 112.60397955 303.87426057 C 7 6 5 1.573989743913 109.89549981 287.50357074 C 7 6 5 1.474067334280 114.43278171 177.07407098 C 9 7 6 1.475546029774 121.58738121 24.94431613 C 10 9 7 1.526315037818 113.75268445 202.74650296 C 11 10 9 1.533539771525 113.95350154 307.33169425 C 12 11 10 1.549019361681 114.57685123 27.25859819 C 13 12 11 1.536830664743 110.23390092 263.26683477 C 13 12 11 1.532631270304 108.47747207 144.28276487 C 9 7 6 1.462712184335 121.29893783 206.07986719 C 16 9 7 1.537421214884 118.85392481 350.12808142 C 17 16 9 1.537221221205 116.43300537 17.52959359 C 18 17 16 1.523886991167 113.87804821 13.74546459 C 19 18 17 1.530007973079 110.55144271 183.39942274 H 1 2 3 1.093989529090 122.17749218 0.98434112 H 1 2 3 1.091042551193 121.11219937 180.86644814 H 2 1 3 1.096060828169 118.60218888 179.20933442 H 4 3 2 1.099179249613 110.22220000 302.02444045 H 4 3 2 1.100115716578 112.81416411 181.40461946 H 4 3 2 1.098838078694 110.66811264 60.98208581 H 5 3 2 1.100060005654 109.60229880 294.98420579 H 5 3 2 1.102443170197 108.80652280 50.39117354 H 6 5 3 1.102413295454 109.58617171 64.99398565 H 6 5 3 1.099833788132 108.81021037 181.60983127 H 8 7 6 1.098549528983 107.30174894 74.04230961 H 8 7 6 1.098814352624 113.60571224 193.05568278 H 8 7 6 1.097832280233 110.39409448 315.70713014 H 10 9 7 1.097546428553 110.53328584 329.39801115 H 10 9 7 1.111754317977 104.10192174 81.61229936 H 11 10 9 1.101272919367 107.07743338 69.36644055 H 11 10 9 1.097020803987 108.68404909 183.11696502 H 12 11 10 1.099676166621 110.71753610 264.70620438 H 12 11 10 1.099022432513 108.02428735 149.40748386 H 14 13 12 1.100107061307 111.90744588 177.18916168 H 14 13 12 1.099137881455 109.39184271 295.80955236 H 14 13 12 1.100321632569 112.88845679 54.81555641 H 15 13 12 1.098026345196 112.56477161 170.78316245 H 15 13 12 1.099511924183 108.86747299 51.75314964 H 15 13 12 1.100567508383 111.37998925 293.13481784 H 16 9 7 1.130433445291 93.35944663 102.40459631 H 17 16 9 1.097627259510 106.85275745 141.56808668 H 17 16 9 1.098807162191 107.78905950 254.23951054 H 18 17 16 1.098318506901 109.87554493 136.26188833 H 18 17 16 1.100102246895 110.03254043 251.82897168 H 19 18 17 1.104536393037 108.79502540 64.89932795 H 20 19 18 1.102210544601 108.19782313 300.70531707 H 20 19 18 1.104173548718 109.00990070 55.27585012 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515545252400 0.00000000 0.00000000 C 2 1 0 2.878042423976 125.03166443 0.00000000 C 3 2 1 2.903278259761 109.62156526 304.12497824 C 3 2 1 2.913062554221 109.04343215 65.89598459 C 5 3 2 2.887489410438 113.35185682 172.94245493 C 6 5 3 2.912900473631 112.60397955 303.87426057 C 7 6 5 2.974409553597 109.89549981 287.50357074 C 7 6 5 2.785583564749 114.43278171 177.07407098 C 9 7 6 2.788377894267 121.58738121 24.94431613 C 10 9 7 2.884317415561 113.75268445 202.74650296 C 11 10 9 2.897970183658 113.95350154 307.33169425 C 12 11 10 2.927222369719 114.57685123 27.25859819 C 13 12 11 2.904189070577 110.23390092 263.26683477 C 13 12 11 2.896253365158 108.47747207 144.28276487 C 9 7 6 2.764125441143 121.29893783 206.07986719 C 16 9 7 2.905305048610 118.85392481 350.12808142 C 17 16 9 2.904927115329 116.43300537 17.52959359 C 18 17 16 2.879729072350 113.87804821 13.74546459 C 19 18 17 2.891296051836 110.55144271 183.39942274 H 1 2 3 2.067340603358 122.17749218 0.98434112 H 1 2 3 2.061771622209 121.11219937 180.86644814 H 2 1 3 2.071254791359 118.60218888 179.20933442 H 4 3 2 2.077147753857 110.22220000 302.02444045 H 4 3 2 2.078917419955 112.81416411 181.40461946 H 4 3 2 2.076503034255 110.66811264 60.98208581 H 5 3 2 2.078812141566 109.60229880 294.98420579 H 5 3 2 2.083315669884 108.80652280 50.39117354 H 6 5 3 2.083259214802 109.58617171 64.99398565 H 6 5 3 2.078384652403 108.81021037 181.60983127 H 8 7 6 2.075957754326 107.30174894 74.04230961 H 8 7 6 2.076458198482 113.60571224 193.05568278 H 8 7 6 2.074602350620 110.39409448 315.70713014 H 10 9 7 2.074062169229 110.53328584 329.39801115 H 10 9 7 2.100911189181 104.10192174 81.61229936 H 11 10 9 2.081104216307 107.07743338 69.36644055 H 11 10 9 2.073068882750 108.68404909 183.11696502 H 12 11 10 2.078086790915 110.71753610 264.70620438 H 12 11 10 2.076851412486 108.02428735 149.40748386 H 14 13 12 2.078901063864 111.90744588 177.18916168 H 14 13 12 2.077069579369 109.39184271 295.80955236 H 14 13 12 2.079306544785 112.88845679 54.81555641 H 15 13 12 2.074969080252 112.56477161 170.78316245 H 15 13 12 2.077776417687 108.86747299 51.75314964 H 15 13 12 2.079771182737 111.37998925 293.13481784 H 16 9 7 2.136209624225 93.35944663 102.40459631 H 17 16 9 2.074214917600 106.85275745 141.56808668 H 17 16 9 2.076444610532 107.78905950 254.23951054 H 18 17 16 2.075521185861 109.87554493 136.26188833 H 18 17 16 2.078891965943 110.03254043 251.82897168 H 19 18 17 2.087271287789 108.79502540 64.89932795 H 20 19 18 2.082876071216 108.19782313 300.70531707 H 20 19 18 2.086585611398 109.00990070 55.27585012 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19231 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43731 la=0 lb=0: 6666 shell pairs la=1 lb=0: 7358 shell pairs la=1 lb=1: 2052 shell pairs la=2 lb=0: 1957 shell pairs la=2 lb=1: 1055 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1740.938595827161 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.561e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554297 Total number of batches ... 8685 Average number of points per batch ... 63 Average number of grid points per atom ... 10458 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57723 Total number of batches ... 478 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124862 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2356 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242935 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4584 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7651554307549304 0.00e+00 1.35e-04 6.36e-03 2.82e-02 0.700 5.3 2 -780.7667070592024174 -1.55e-03 1.21e-04 5.76e-03 2.29e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7679788644377368 -1.27e-03 1.05e-04 5.18e-03 1.78e-02 0.700 2.3 4 -780.7689625233524566 -9.84e-04 2.74e-04 1.33e-02 1.31e-02 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7716626962624105 -2.70e-03 2.44e-05 8.99e-04 8.68e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7716734073319458 -1.07e-05 1.47e-05 4.77e-04 1.10e-04 5.3 7 -780.7716758074261634 -2.40e-06 7.21e-06 1.86e-04 5.02e-05 3.2 8 -780.7716760760727084 -2.69e-07 2.18e-06 9.73e-05 2.01e-05 3.0 9 -780.7716761218280226 -4.58e-08 9.88e-07 2.96e-05 1.43e-05 2.6 10 -780.7716761505848808 -2.88e-08 3.47e-07 1.75e-05 5.42e-06 2.3 11 -780.7716761306824083 1.99e-08 1.69e-07 7.74e-06 4.20e-06 1.9 12 -780.7716761478191074 -1.71e-08 5.62e-08 1.88e-06 3.92e-07 1.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.104 sec) Old exchange energy : -62.120720311 Eh New exchange energy : -62.120736028 Eh Exchange energy change after final integration : -0.000015717 Eh Total energy after final integration : -780.771691865 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77169186456388 Eh -21245.87786 eV Components: Nuclear Repulsion : 1740.93859582716095 Eh 47373.34761 eV Electronic Energy : -2521.71027197498006 Eh -68619.22503 eV One Electron Energy: -4490.98410356968816 Eh -122205.89029 eV Two Electron Energy: 1969.27383159470810 Eh 53586.66525 eV Virial components: Potential Energy : -1551.94944202677516 Eh -42230.69128 eV Kinetic Energy : 771.17775016221128 Eh 20984.81343 eV Virial Ratio : 2.01244063602760 DFT components: N(Alpha) : 76.000006124859 electrons N(Beta) : 76.000006124859 electrons N(Total) : 152.000012249718 electrons E(XC) : -58.010843208547 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.7137e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8764e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.6203e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 8.6780e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.9187e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8899e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 42.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1819, -0.0185, -0.0041) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771691864564 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.2 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000002676 0.000018467 -0.000064209 2 C : 0.000003601 0.000186197 0.000240182 3 C : 0.000039033 -0.000010835 -0.000122062 4 C : 0.000019533 -0.000079159 -0.000083583 5 C : 0.000069622 0.000077245 0.000067910 6 C : -0.000053928 0.000060517 -0.000028119 7 C : -0.000141623 -0.000385868 -0.000305805 8 C : 0.000075336 0.000203942 0.000020081 9 C : 0.000541952 0.000372003 0.000519825 10 C : -0.001274762 -0.000112154 -0.000868739 11 C : 0.000840794 -0.000693644 0.000062993 12 C : -0.000403742 -0.000136245 -0.000635961 13 C : 0.000077841 0.000363158 0.000018858 14 C : 0.000016563 0.000165961 0.000004579 15 C : -0.000211433 0.000119086 -0.000259514 16 C : 0.000190799 0.000099007 -0.000086040 17 C : -0.000043445 -0.000415085 0.000632776 18 C : 0.000120737 0.000668993 -0.000446490 19 C : -0.000085211 -0.000048121 0.000280266 20 C : 0.000015830 -0.000267283 0.000107620 21 H : 0.000016816 -0.000022655 -0.000079375 22 H : -0.000027266 0.000024571 -0.000034529 23 H : -0.000061598 -0.000059365 0.000080541 24 H : -0.000030436 -0.000007527 -0.000005881 25 H : 0.000039611 0.000042658 -0.000021134 26 H : -0.000084870 -0.000016054 0.000091372 27 H : 0.000069956 -0.000035413 0.000008817 28 H : -0.000025102 0.000010887 -0.000030968 29 H : -0.000004407 -0.000016206 0.000032815 30 H : 0.000108042 -0.000056768 -0.000005090 31 H : -0.000011242 -0.000077022 0.000026553 32 H : 0.000045598 0.000061668 0.000001247 33 H : -0.000042693 0.000001616 0.000009167 34 H : 0.000087847 -0.000145056 0.000281852 35 H : 0.000264344 0.000219917 -0.000048324 36 H : 0.000177948 0.000279753 0.000119097 37 H : 0.000234276 -0.000025158 -0.000065121 38 H : -0.000537009 -0.000403960 0.000389143 39 H : 0.000166602 0.000144089 -0.000042164 40 H : 0.000077243 0.000014216 0.000001881 41 H : 0.000005432 -0.000066891 -0.000015806 42 H : -0.000127804 -0.000069527 0.000020773 43 H : -0.000009263 0.000023422 -0.000081253 44 H : -0.000009680 0.000040891 0.000041674 45 H : 0.000023147 0.000019774 -0.000016819 46 H : -0.000190221 0.000040723 0.000291770 47 H : 0.000213062 0.000200384 0.000297869 48 H : -0.000130025 -0.000253737 0.000097395 49 H : -0.000098154 -0.000122121 -0.000434282 50 H : 0.000070962 0.000075644 -0.000017052 51 H : -0.000009095 0.000009556 0.000046521 52 H : -0.000005366 0.000003924 -0.000003799 53 H : 0.000003172 -0.000022414 0.000008542 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0002062821 -0.0003481549 -0.0002962031 Norm of the Cartesian gradient ... 0.0029823741 RMS gradient ... 0.0002365177 MAX gradient ... 0.0012747618 ------- TIMINGS ------- Total SCF gradient time .... 21.377 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.145 sec ( 0.7%) RI-J Coulomb gradient .... 0.637 sec ( 3.0%) COSX gradient .... 15.205 sec ( 71.1%) XC gradient .... 5.388 sec ( 25.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.771691865 Eh Current gradient norm .... 0.002982374 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002613907 -0.001006821 0.000959836 0.001650944 0.003717793 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00261391 and components: 1. -0.00006962 2. -0.00613037 3. 0.00356407 4. -0.00600974 5. -0.00035261 6. -0.00121015 7. 0.00176101 8. -0.00204220 9. 0.00254487 10. -0.00271850 11. 0.00055027 12. -0.00082108 13. 0.00031439 14. 0.00020483 15. -0.00173160 16. -0.00435811 17. 0.00146347 18. -0.00028267 19. -0.00135964 20. -0.00151637 21. -0.00038958 22. 0.00120831 23. -0.00158652 24. -0.00000612 25. 0.00083108 26. 0.00084749 27. 0.00085485 28. 0.00028089 29. -0.00066351 30. -0.00020918 31. 0.00016207 32. -0.00045603 33. 0.00034602 34. 0.00079183 35. -0.00018599 36. -0.00188218 37. 0.00135871 38. 0.00050848 39. 0.00003144 40. 0.00000025 41. -0.00011225 42. 0.00005150 43. 0.00001486 44. -0.00044092 45. -0.00023887 46. 0.00007654 47. -0.00011593 48. 0.00323841 49. 0.00013753 50. -0.00020387 51. -0.00005624 52. -0.00022496 53. 0.00037112 54. 0.00007726 55. 0.00020981 56. 0.00374954 57. -0.00079868 58. -0.00292909 59. 0.01432427 60. -0.01519160 61. 0.00014333 62. -0.00033113 63. 0.02782926 64. 0.00363217 65. 0.00185034 66. -0.00903902 67. -0.02348220 68. -0.00331591 69. 0.00188448 70. 0.00242542 71. -0.01006406 72. -0.00038435 73. 0.00965168 74. 0.00189257 75. 0.00371445 76. -0.01243094 77. 0.00918016 78. -0.00124360 79. -0.00069822 80. 0.00117872 81. 0.00145660 82. -0.00262701 83. 0.00016312 84. 0.00027836 85. -0.00048100 86. 0.00398789 87. 0.00128320 88. -0.00164270 89. -0.00910887 90. 0.00332254 91. 0.00174962 92. 0.00195581 93. -0.00126671 94. 0.00020391 95. -0.00035944 96. -0.00074500 97. 0.00036184 98. 0.00114336 99. -0.00046906 100. -0.00058678 101. -0.00145241 102. 0.00153588 103. 0.00426903 104. -0.00560976 105. -0.00365087 106. 0.00811504 107. 0.00468681 108. -0.00065160 109. 0.00115308 110. -0.00141819 111. 0.00074328 112. -0.00506139 113. -0.00005487 114. -0.00152767 115. 0.00013026 116. -0.00246932 117. -0.00014135 118. 0.00394317 119. -0.00208153 120. 0.00008327 121. 0.00088728 122. -0.00357662 123. 0.00342452 124. 0.00141398 125. -0.00038871 126. -0.00056570 127. 0.00028991 128. 0.00005637 129. 0.00027226 130. 0.00026503 131. -0.00065996 132. -0.00020746 133. -0.00116402 134. 0.00070710 135. -0.00024034 136. 0.00154498 137. -0.00424308 138. 0.00550710 139. -0.00076446 140. 0.00361952 141. -0.01335705 142. 0.00658044 143. 0.00294677 144. -0.00056406 145. -0.00389076 146. -0.00040426 147. 0.00338882 148. -0.00160851 149. 0.00294005 150. -0.00334292 151. -0.00017773 152. 0.00236467 153. -0.00074608 154. -0.00114938 155. -0.00165603 156. 0.00140025 157. 0.00362794 158. 0.00065900 159. -0.00282453 160. -0.00071927 161. -0.00026338 162. 0.00172719 163. -0.00065450 164. -0.00194492 165. -0.00183748 166. 0.00276710 167. 0.00371903 168. -0.04601125 169. -0.04649710 170. 0.00323318 171. -0.42225206 172. -0.42422525 173. -0.47074528 174. -0.47271848 175. -0.40953631 176. 0.00773667 177. 0.03124127 178. 0.01222836 179. 0.00649549 180. 0.03000008 181. 0.01098718 182. -0.01428535 183. -0.01976915 184. -0.00845433 185. -0.00955721 186. 0.00175761 187. -0.00407341 188. -0.00186108 189. -0.00336429 190. -0.00148968 191. -0.00305162 192. -0.00455483 193. -0.00268023 194. 0.00118722 195. 0.01162410 196. 0.00334670 197. 0.00124817 198. 0.00946462 199. 0.00952557 200. 0.01539218 201. 0.01552724 202. 0.01610166 203. 0.01586988 204. 0.01562397 205. 0.01600493 206. 0.00983916 207. 0.00787487 208. 0.01638713 209. 0.01447536 210. 0.01251106 211. 0.03234330 212. 0.03211367 213. 0.02766817 214. 0.03038684 215. 0.02594135 216. -0.02642288 217. -0.01895888 218. -0.03061358 219. -0.01908941 220. -0.03048305 221. -0.02655341 222. 0.00263064 223. 0.00302622 224. 0.00021589 225. 0.00536980 226. 0.00576537 227. 0.00295505 228. 0.00311008 229. 0.00802502 230. 0.00544096 231. 0.00743651 232. 0.00252158 233. 0.00602946 234. -0.00743075 235. -0.00713334 236. -0.00551032 237. -0.00785924 238. -0.00756183 239. -0.00593881 240. 0.00733910 241. 0.00432837 242. 0.00406418 243. 0.00903138 244. 0.00602066 245. 0.00575647 246. -0.00541830 247. -0.00546082 248. -0.00541643 249. 0.00668021 250. 0.00663768 251. 0.00668208 252. -0.01849055 253. -0.01492609 254. -0.01081852 255. -0.02344438 256. -0.01933682 257. 0.01580105 258. 0.01426238 259. 0.00130665 260. 0.01064080 261. 0.00910214 262. -0.00385359 263. 0.01656809 264. 0.01550518 265. 0.01808098 266. 0.01239689 267. 0.01133398 268. 0.01390977 269. -0.00848891 270. -0.01064498 271. -0.00795592 272. -0.01273377 273. -0.01488985 274. -0.01220079 275. -0.00633471 276. 0.00182183 277. -0.00005472 278. -0.00086000 279. 0.00729653 280. 0.00541998 281. -0.00793720 282. -0.01162051 283. -0.00668837 284. -0.00592648 285. -0.00960979 286. -0.00467765 287. 0.00759109 288. 0.01059869 289. -0.02156373 290. 0.00552044 291. 0.00852804 292. -0.02363438 Lambda that maximizes along the TS mode: 0.00002443 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00009173 step = -0.05091509 In cycle 2: lambdaN = 0.00004670 step = -0.00013843 In cycle 3: lambdaN = 0.00004963 step = -0.00000293 In cycle 4: lambdaN = 0.00004963 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0510 fct2 99990.0510 fct3 0.0000 lambda1 -0.0510 lambda2 -99990.0510 Using lambda anyway Hessian diagonal increased by 0.0012 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00140709 and components: 1. -0.00006962 2. -0.00613037 3. 0.00356407 4. -0.00600974 5. -0.00035261 6. -0.00121015 7. 0.00176101 8. -0.00204220 9. 0.00254487 10. -0.00271850 11. 0.00055027 12. -0.00082108 13. 0.00031439 14. 0.00020483 15. -0.00173160 16. -0.00435811 17. 0.00146347 18. -0.00028267 19. -0.00135964 20. -0.00151637 21. -0.00038958 22. 0.00120831 23. -0.00158652 24. -0.00000612 25. 0.00083108 26. 0.00084749 27. 0.00085485 28. 0.00028089 29. -0.00066351 30. -0.00020918 31. 0.00016207 32. -0.00045603 33. 0.00034602 34. 0.00079183 35. -0.00018599 36. -0.00188218 37. 0.00135871 38. 0.00050848 39. 0.00003144 40. 0.00000025 41. -0.00011225 42. 0.00005150 43. 0.00001486 44. -0.00044092 45. -0.00023887 46. 0.00007654 47. -0.00011593 48. 0.00323841 49. 0.00013753 50. -0.00020387 51. -0.00005624 52. -0.00022496 53. 0.00037112 54. 0.00007726 55. 0.00020981 56. 0.00374954 57. -0.00079868 58. -0.00292909 59. 0.01432427 60. -0.01519160 61. 0.00014333 62. -0.00033113 63. 0.02782926 64. 0.00363217 65. 0.00185034 66. -0.00903902 67. -0.02348220 68. -0.00331591 69. 0.00188448 70. 0.00242542 71. -0.01006406 72. -0.00038435 73. 0.00965168 74. 0.00189257 75. 0.00371445 76. -0.01243094 77. 0.00918016 78. -0.00124360 79. -0.00069822 80. 0.00117872 81. 0.00145660 82. -0.00262701 83. 0.00016312 84. 0.00027836 85. -0.00048100 86. 0.00398789 87. 0.00128320 88. -0.00164270 89. -0.00910887 90. 0.00332254 91. 0.00174962 92. 0.00195581 93. -0.00126671 94. 0.00020391 95. -0.00035944 96. -0.00074500 97. 0.00036184 98. 0.00114336 99. -0.00046906 100. -0.00058678 101. -0.00145241 102. 0.00153588 103. 0.00426903 104. -0.00560976 105. -0.00365087 106. 0.00811504 107. 0.00468681 108. -0.00065160 109. 0.00115308 110. -0.00141819 111. 0.00074328 112. -0.00506139 113. -0.00005487 114. -0.00152767 115. 0.00013026 116. -0.00246932 117. -0.00014135 118. 0.00394317 119. -0.00208153 120. 0.00008327 121. 0.00088728 122. -0.00357662 123. 0.00342452 124. 0.00141398 125. -0.00038871 126. -0.00056570 127. 0.00028991 128. 0.00005637 129. 0.00027226 130. 0.00026503 131. -0.00065996 132. -0.00020746 133. -0.00116402 134. 0.00070710 135. -0.00024034 136. 0.00154498 137. -0.00424308 138. 0.00550710 139. -0.00076446 140. 0.00361952 141. -0.01335705 142. 0.00658044 143. 0.00294677 144. -0.00056406 145. -0.00389076 146. -0.00040426 147. 0.00338882 148. -0.00160851 149. 0.00294005 150. -0.00334292 151. -0.00017773 152. 0.00236467 153. -0.00074608 154. -0.00114938 155. -0.00165603 156. 0.00140025 157. 0.00362794 158. 0.00065900 159. -0.00282453 160. -0.00071927 161. -0.00026338 162. 0.00172719 163. -0.00065450 164. -0.00194492 165. -0.00183748 166. 0.00276710 167. 0.00371903 168. -0.04601125 169. -0.04649710 170. 0.00323318 171. -0.42225206 172. -0.42422525 173. -0.47074528 174. -0.47271848 175. -0.40953631 176. 0.00773667 177. 0.03124127 178. 0.01222836 179. 0.00649549 180. 0.03000008 181. 0.01098718 182. -0.01428535 183. -0.01976915 184. -0.00845433 185. -0.00955721 186. 0.00175761 187. -0.00407341 188. -0.00186108 189. -0.00336429 190. -0.00148968 191. -0.00305162 192. -0.00455483 193. -0.00268023 194. 0.00118722 195. 0.01162410 196. 0.00334670 197. 0.00124817 198. 0.00946462 199. 0.00952557 200. 0.01539218 201. 0.01552724 202. 0.01610166 203. 0.01586988 204. 0.01562397 205. 0.01600493 206. 0.00983916 207. 0.00787487 208. 0.01638713 209. 0.01447536 210. 0.01251106 211. 0.03234330 212. 0.03211367 213. 0.02766817 214. 0.03038684 215. 0.02594135 216. -0.02642288 217. -0.01895888 218. -0.03061358 219. -0.01908941 220. -0.03048305 221. -0.02655341 222. 0.00263064 223. 0.00302622 224. 0.00021589 225. 0.00536980 226. 0.00576537 227. 0.00295505 228. 0.00311008 229. 0.00802502 230. 0.00544096 231. 0.00743651 232. 0.00252158 233. 0.00602946 234. -0.00743075 235. -0.00713334 236. -0.00551032 237. -0.00785924 238. -0.00756183 239. -0.00593881 240. 0.00733910 241. 0.00432837 242. 0.00406418 243. 0.00903138 244. 0.00602066 245. 0.00575647 246. -0.00541830 247. -0.00546082 248. -0.00541643 249. 0.00668021 250. 0.00663768 251. 0.00668208 252. -0.01849055 253. -0.01492609 254. -0.01081852 255. -0.02344438 256. -0.01933682 257. 0.01580105 258. 0.01426238 259. 0.00130665 260. 0.01064080 261. 0.00910214 262. -0.00385359 263. 0.01656809 264. 0.01550518 265. 0.01808098 266. 0.01239689 267. 0.01133398 268. 0.01390977 269. -0.00848891 270. -0.01064498 271. -0.00795592 272. -0.01273377 273. -0.01488985 274. -0.01220079 275. -0.00633471 276. 0.00182183 277. -0.00005472 278. -0.00086000 279. 0.00729653 280. 0.00541998 281. -0.00793720 282. -0.01162051 283. -0.00668837 284. -0.00592648 285. -0.00960979 286. -0.00467765 287. 0.00759109 288. 0.01059869 289. -0.02156373 290. 0.00552044 291. 0.00852804 292. -0.02363438 Lambda that maximizes along the TS mode: 0.00004440 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020464 step = 0.00020464 In cycle 2: lambdaN = -0.00054459 step = 0.00033995 In cycle 3: lambdaN = -0.00083474 step = 0.00029015 In cycle 4: lambdaN = -0.00089707 step = 0.00006233 In cycle 5: lambdaN = -0.00089856 step = 0.00000149 In cycle 6: lambdaN = -0.00089856 step = 0.00000000 Lambda that minimizes along all other modes: -0.00089856 Calculated stepsize too large ( 0.8302 > 0.7000). Scaled with 0.8432. The final length of the internal step .... 0.7000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0409644015 Transforming coordinates: Iter 0: RMS(Cart)= 0.1006686099 RMS(Int)= 0.3660005403 Iter 5: RMS(Cart)= 0.0000031443 RMS(Int)= 0.0000019345 done Storing new coordinates .... done The predicted energy change is .... -0.000922139 Previously predicted energy change .... -0.000627292 Actually observed energy change .... -0.000526245 Ratio of predicted to observed change .... 0.838914908 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005262446 0.0000050000 NO RMS gradient 0.0001402611 0.0001000000 NO MAX gradient 0.0005948742 0.0003000000 NO RMS step 0.0409644015 0.0020000000 NO MAX step 0.1921877130 0.0040000000 NO ........................................................ Max(Bonds) 0.0063 Max(Angles) 1.22 Max(Dihed) 11.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000006 -0.0000 1.3311 2. B(C 2,C 1) 1.5230 -0.000167 -0.0007 1.5223 3. B(C 3,C 2) 1.5363 -0.000032 0.0002 1.5365 4. B(C 4,C 2) 1.5415 -0.000037 -0.0010 1.5405 5. B(C 5,C 4) 1.5280 0.000011 -0.0004 1.5276 6. B(C 6,C 5) 1.5414 0.000107 -0.0020 1.5394 7. B(C 7,C 6) 1.5740 -0.000046 -0.0008 1.5731 8. B(C 8,C 6) 1.4741 0.000088 -0.0020 1.4721 9. B(C 9,C 8) 1.4755 -0.000497 0.0002 1.4757 10. B(C 10,C 9) 1.5263 -0.000404 0.0020 1.5283 11. B(C 11,C 10) 1.5335 0.000595 -0.0022 1.5313 12. B(C 12,C 11) 1.5490 -0.000448 0.0024 1.5514 13. B(C 13,C 12) 1.5368 0.000006 0.0010 1.5378 14. B(C 14,C 12) 1.5326 -0.000106 -0.0002 1.5324 15. B(C 15,C 8) 1.4627 0.000118 -0.0018 1.4609 16. B(C 15,C 12) 1.5691 0.000213 -0.0063 1.5628 17. B(C 16,C 15) 1.5374 -0.000062 -0.0016 1.5358 18. B(C 17,C 16) 1.5372 0.000147 0.0036 1.5408 19. B(C 18,C 17) 1.5239 -0.000152 0.0009 1.5247 20. B(C 18,C 6) 1.5555 -0.000039 0.0016 1.5571 21. B(C 19,C 18) 1.5300 -0.000007 0.0005 1.5305 22. B(C 19,C 2) 1.5372 0.000040 -0.0005 1.5367 23. B(H 20,C 0) 1.0940 -0.000065 -0.0004 1.0935 24. B(H 21,C 0) 1.0910 -0.000004 0.0000 1.0911 25. B(H 22,C 1) 1.0961 -0.000003 0.0002 1.0962 26. B(H 23,C 3) 1.0992 -0.000004 0.0001 1.0993 27. B(H 24,C 3) 1.1001 -0.000035 0.0001 1.1002 28. B(H 25,C 3) 1.0988 -0.000053 0.0001 1.0989 29. B(H 26,C 4) 1.1001 0.000031 -0.0002 1.0999 30. B(H 27,C 4) 1.1024 0.000035 0.0001 1.1025 31. B(H 28,C 5) 1.1024 0.000032 -0.0000 1.1024 32. B(H 29,C 5) 1.0998 -0.000077 0.0003 1.1001 33. B(H 30,C 7) 1.0985 0.000006 0.0004 1.0989 34. B(H 31,C 7) 1.0988 -0.000067 0.0008 1.0996 35. B(H 32,C 7) 1.0978 0.000003 0.0001 1.0979 36. B(H 33,C 9) 1.0975 0.000070 -0.0011 1.0965 37. B(H 34,C 9) 1.1118 0.000049 0.0006 1.1124 38. B(H 35,C 10) 1.1013 0.000066 -0.0003 1.1010 39. B(H 36,C 10) 1.0970 -0.000081 0.0000 1.0970 40. B(H 37,C 11) 1.0997 -0.000011 -0.0001 1.0996 41. B(H 38,C 11) 1.0990 -0.000144 0.0002 1.0992 42. B(H 39,C 13) 1.1001 -0.000003 -0.0007 1.0994 43. B(H 40,C 13) 1.0991 -0.000022 -0.0000 1.0991 44. B(H 41,C 13) 1.1003 -0.000129 0.0003 1.1006 45. B(H 42,C 14) 1.0980 0.000040 0.0001 1.0981 46. B(H 43,C 14) 1.0995 0.000030 -0.0001 1.0994 47. B(H 44,C 14) 1.1006 -0.000014 0.0001 1.1007 48. B(H 45,C 15) 1.1304 0.000221 0.0018 1.1322 49. B(H 46,C 16) 1.0976 0.000010 -0.0006 1.0970 50. B(H 47,C 16) 1.0988 0.000036 0.0008 1.0996 51. B(H 48,C 17) 1.0983 -0.000016 -0.0002 1.0981 52. B(H 49,C 17) 1.1001 0.000016 -0.0005 1.0996 53. B(H 50,C 18) 1.1045 0.000043 -0.0002 1.1043 54. B(H 51,C 19) 1.1022 -0.000007 0.0001 1.1023 55. B(H 52,C 19) 1.1042 -0.000008 0.0002 1.1044 56. A(C 1,C 0,H 20) 122.18 0.000071 0.14 122.32 57. A(H 20,C 0,H 21) 116.71 -0.000020 -0.03 116.68 58. A(C 1,C 0,H 21) 121.11 -0.000052 -0.11 121.00 59. A(C 0,C 1,C 2) 125.03 0.000344 0.35 125.38 60. A(C 2,C 1,H 22) 116.36 -0.000263 -0.29 116.07 61. A(C 0,C 1,H 22) 118.60 -0.000081 -0.08 118.53 62. A(C 3,C 2,C 4) 111.05 -0.000004 0.10 111.16 63. A(C 1,C 2,C 4) 109.04 -0.000066 0.38 109.43 64. A(C 3,C 2,C 19) 110.72 -0.000062 0.10 110.82 65. A(C 4,C 2,C 19) 107.77 0.000059 -0.18 107.59 66. A(C 1,C 2,C 19) 108.58 -0.000051 -0.21 108.36 67. A(C 1,C 2,C 3) 109.62 0.000120 -0.20 109.43 68. A(H 23,C 3,H 24) 107.85 0.000019 -0.06 107.79 69. A(C 2,C 3,H 24) 112.81 -0.000062 0.00 112.82 70. A(C 2,C 3,H 23) 110.22 -0.000000 0.02 110.24 71. A(C 2,C 3,H 25) 110.67 0.000135 -0.05 110.62 72. A(H 23,C 3,H 25) 107.64 0.000037 0.01 107.65 73. A(H 24,C 3,H 25) 107.45 -0.000129 0.08 107.53 74. A(C 5,C 4,H 27) 109.87 -0.000029 0.13 110.00 75. A(H 26,C 4,H 27) 105.93 0.000013 0.09 106.01 76. A(C 5,C 4,H 26) 109.02 0.000065 -0.20 108.82 77. A(C 2,C 4,H 26) 109.60 -0.000040 0.22 109.82 78. A(C 2,C 4,C 5) 113.35 -0.000031 -0.21 113.15 79. A(C 2,C 4,H 27) 108.81 0.000025 -0.01 108.80 80. A(C 4,C 5,H 28) 109.59 0.000005 -0.21 109.38 81. A(C 4,C 5,C 6) 112.60 0.000024 0.34 112.94 82. A(C 4,C 5,H 29) 108.81 -0.000093 0.08 108.89 83. A(H 28,C 5,H 29) 106.94 -0.000008 -0.11 106.84 84. A(C 6,C 5,H 29) 110.03 0.000106 -0.11 109.92 85. A(C 6,C 5,H 28) 108.70 -0.000036 -0.01 108.69 86. A(C 8,C 6,C 18) 110.39 0.000043 -0.33 110.06 87. A(C 7,C 6,C 18) 111.38 0.000056 -0.14 111.24 88. A(C 5,C 6,C 18) 111.10 -0.000041 0.25 111.35 89. A(C 7,C 6,C 8) 99.09 -0.000020 -0.27 98.82 90. A(C 5,C 6,C 8) 114.43 0.000018 0.05 114.48 91. A(C 5,C 6,C 7) 109.90 -0.000052 0.41 110.30 92. A(H 30,C 7,H 32) 108.73 0.000063 -0.08 108.65 93. A(C 6,C 7,H 32) 110.39 0.000012 0.11 110.51 94. A(H 30,C 7,H 31) 107.77 -0.000002 0.13 107.90 95. A(C 6,C 7,H 31) 113.61 0.000020 -0.18 113.42 96. A(C 6,C 7,H 30) 107.30 -0.000045 0.00 107.30 97. A(H 31,C 7,H 32) 108.90 -0.000045 0.02 108.91 98. A(C 6,C 8,C 9) 121.59 0.000168 0.29 121.87 99. A(C 6,C 8,C 15) 121.30 -0.000014 -0.64 120.66 100. A(C 9,C 8,C 15) 117.10 -0.000154 0.34 117.45 101. A(C 8,C 9,C 10) 113.75 -0.000181 -0.14 113.61 102. A(C 10,C 9,H 34) 111.15 0.000343 -0.81 110.34 103. A(H 33,C 9,H 34) 104.95 -0.000069 0.15 105.10 104. A(C 8,C 9,H 34) 104.10 0.000234 -0.72 103.38 105. A(C 10,C 9,H 33) 111.74 -0.000181 0.84 112.58 106. A(C 8,C 9,H 33) 110.53 -0.000101 0.64 111.17 107. A(C 9,C 10,C 11) 113.95 0.000272 -0.49 113.47 108. A(H 35,C 10,H 36) 105.70 -0.000201 0.31 106.01 109. A(C 11,C 10,H 36) 110.90 0.000190 -0.06 110.84 110. A(C 9,C 10,H 36) 108.68 -0.000283 0.34 109.02 111. A(C 11,C 10,H 35) 110.13 0.000169 -0.11 110.02 112. A(C 9,C 10,H 35) 107.08 -0.000198 0.09 107.16 113. A(C 10,C 11,C 12) 114.58 -0.000363 -0.04 114.54 114. A(H 37,C 11,H 38) 105.70 -0.000212 0.32 106.02 115. A(C 12,C 11,H 38) 109.36 0.000131 0.17 109.53 116. A(C 10,C 11,H 38) 108.02 -0.000048 0.45 108.47 117. A(C 12,C 11,H 37) 108.09 -0.000033 -0.16 107.93 118. A(C 10,C 11,H 37) 110.72 0.000532 -0.69 110.03 119. A(C 11,C 12,C 14) 108.48 -0.000009 0.20 108.68 120. A(C 11,C 12,C 13) 110.23 0.000155 -0.48 109.75 121. A(C 14,C 12,C 15) 109.91 -0.000076 -0.30 109.61 122. A(C 13,C 12,C 15) 108.73 0.000310 -0.09 108.63 123. A(C 11,C 12,C 15) 110.71 -0.000166 0.38 111.09 124. A(C 13,C 12,C 14) 108.76 -0.000218 0.29 109.05 125. A(H 39,C 13,H 41) 108.21 0.000046 -0.17 108.04 126. A(H 40,C 13,H 41) 106.99 -0.000091 -0.01 106.98 127. A(C 12,C 13,H 41) 112.89 0.000075 -0.09 112.80 128. A(H 39,C 13,H 40) 107.18 0.000015 -0.06 107.11 129. A(C 12,C 13,H 40) 109.39 -0.000046 -0.05 109.34 130. A(C 12,C 13,H 39) 111.91 -0.000005 0.38 112.28 131. A(H 43,C 14,H 44) 107.71 0.000047 -0.06 107.65 132. A(H 42,C 14,H 44) 108.68 0.000026 -0.06 108.62 133. A(C 12,C 14,H 44) 111.38 -0.000024 -0.15 111.23 134. A(H 42,C 14,H 43) 107.45 0.000037 0.12 107.58 135. A(C 12,C 14,H 43) 108.87 -0.000001 0.20 109.07 136. A(C 12,C 14,H 42) 112.56 -0.000078 -0.06 112.51 137. A(C 12,C 15,C 16) 114.37 -0.000086 -0.54 113.83 138. A(C 8,C 15,C 16) 118.85 -0.000057 0.25 119.11 139. A(C 16,C 15,H 45) 107.65 0.000118 -0.40 107.25 140. A(C 12,C 15,H 45) 105.16 -0.000080 0.76 105.92 141. A(C 8,C 15,H 45) 93.36 -0.000021 -0.97 92.38 142. A(C 8,C 15,C 12) 113.96 0.000137 0.79 114.75 143. A(C 15,C 16,C 17) 116.43 0.000063 0.50 116.93 144. A(H 46,C 16,H 47) 105.23 -0.000084 -0.10 105.13 145. A(C 17,C 16,H 47) 109.39 0.000092 -0.27 109.12 146. A(C 15,C 16,H 47) 107.79 -0.000094 -0.38 107.41 147. A(C 17,C 16,H 46) 110.53 0.000106 0.48 111.01 148. A(C 15,C 16,H 46) 106.85 -0.000105 -0.29 106.56 149. A(C 16,C 17,C 18) 113.88 -0.000072 1.22 115.09 150. A(C 18,C 17,H 49) 108.39 -0.000095 -0.53 107.86 151. A(C 16,C 17,H 49) 110.03 0.000209 -0.49 109.54 152. A(C 18,C 17,H 48) 108.94 -0.000018 -0.39 108.55 153. A(C 16,C 17,H 48) 109.88 -0.000023 0.22 110.09 154. A(H 48,C 17,H 49) 105.36 0.000002 -0.09 105.26 155. A(C 6,C 18,C 17) 111.22 -0.000018 0.41 111.63 156. A(C 19,C 18,H 50) 108.05 0.000036 0.21 108.27 157. A(C 17,C 18,H 50) 108.80 0.000027 0.41 109.20 158. A(C 6,C 18,H 50) 106.02 -0.000029 -0.00 106.02 159. A(C 17,C 18,C 19) 110.55 -0.000065 -0.84 109.71 160. A(C 6,C 18,C 19) 112.00 0.000053 -0.12 111.88 161. A(H 51,C 19,H 52) 105.77 -0.000033 0.03 105.79 162. A(C 18,C 19,H 52) 109.01 0.000009 -0.23 108.78 163. A(C 2,C 19,H 52) 108.73 0.000015 -0.17 108.56 164. A(C 18,C 19,H 51) 108.20 0.000032 -0.07 108.13 165. A(C 2,C 19,H 51) 109.67 0.000021 0.07 109.74 166. A(C 2,C 19,C 18) 115.06 -0.000044 0.35 115.42 167. D(H 22,C 1,C 0,H 21) 0.08 0.000026 -0.01 0.06 168. D(C 2,C 1,C 0,H 21) -179.13 0.000063 -0.49 -179.62 169. D(C 2,C 1,C 0,H 20) 0.98 -0.000010 -0.44 0.55 170. D(H 22,C 1,C 0,H 20) -179.81 -0.000047 0.04 -179.76 171. D(C 4,C 2,C 1,C 0) 65.90 -0.000101 -3.72 62.18 0.42 172. D(C 3,C 2,C 1,C 0) -55.88 -0.000130 -3.96 -59.83 0.42 173. D(C 4,C 2,C 1,H 22) -113.33 -0.000066 -4.19 -117.52 0.47 174. D(C 3,C 2,C 1,H 22) 124.90 -0.000095 -4.42 120.48 0.47 175. D(C 19,C 2,C 1,C 0) -176.94 -0.000095 -3.84 -180.78 0.41 176. D(H 24,C 3,C 2,C 19) -58.83 -0.000013 0.65 -58.18 177. D(H 24,C 3,C 2,C 1) -178.60 0.000012 0.97 -177.62 178. D(H 24,C 3,C 2,C 4) 60.85 0.000018 0.56 61.40 179. D(H 23,C 3,C 2,C 19) 61.79 -0.000032 0.59 62.37 180. D(H 23,C 3,C 2,C 1) -57.98 -0.000007 0.91 -57.07 181. D(H 23,C 3,C 2,C 4) -178.53 -0.000001 0.49 -178.04 182. D(H 26,C 4,C 2,C 19) 177.31 0.000021 0.05 177.36 183. D(H 26,C 4,C 2,C 3) 55.88 0.000061 -0.02 55.86 184. D(H 26,C 4,C 2,C 1) -65.02 -0.000042 -0.09 -65.11 185. D(C 5,C 4,C 2,C 3) -66.16 0.000029 0.22 -65.94 186. D(C 5,C 4,C 2,C 1) 172.94 -0.000075 0.14 173.09 187. D(C 5,C 4,C 2,C 19) 55.27 -0.000012 0.29 55.55 188. D(H 28,C 5,C 4,H 27) -173.04 -0.000016 -0.04 -173.09 189. D(H 28,C 5,C 4,H 26) -57.37 0.000020 0.02 -57.35 190. D(H 28,C 5,C 4,C 2) 64.99 -0.000005 0.01 65.01 191. D(C 6,C 5,C 4,H 27) 65.84 0.000010 -0.11 65.73 192. D(C 6,C 5,C 4,H 26) -178.49 0.000047 -0.05 -178.54 193. D(C 6,C 5,C 4,C 2) -56.13 0.000021 -0.05 -56.18 194. D(C 7,C 6,C 5,H 29) 49.08 -0.000042 -0.54 48.53 195. D(C 8,C 6,C 5,C 4) 177.07 0.000031 -0.73 176.34 196. D(C 7,C 6,C 5,C 4) -72.50 -0.000015 -0.79 -73.29 197. D(C 7,C 6,C 5,H 28) 165.88 -0.000012 -0.74 165.14 198. D(C 8,C 6,C 5,H 29) -61.35 0.000004 -0.48 -61.84 199. D(C 8,C 6,C 5,H 28) 55.45 0.000034 -0.68 54.77 200. D(H 31,C 7,C 6,C 8) -46.72 -0.000014 -1.23 -47.95 201. D(H 31,C 7,C 6,C 5) -166.94 -0.000004 -1.31 -168.26 202. D(H 30,C 7,C 6,C 18) -49.52 0.000067 -1.86 -51.38 203. D(H 30,C 7,C 6,C 8) -165.73 0.000007 -1.29 -167.02 204. D(H 31,C 7,C 6,C 18) 69.49 0.000046 -1.81 67.68 205. D(H 30,C 7,C 6,C 5) 74.04 0.000017 -1.36 72.68 206. D(C 15,C 8,C 6,C 7) 89.26 0.000202 -3.19 86.06 207. D(C 15,C 8,C 6,C 5) -153.92 0.000137 -2.86 -156.78 208. D(C 9,C 8,C 6,C 18) 151.16 0.000124 -3.45 147.71 209. D(C 9,C 8,C 6,C 7) -91.88 0.000194 -3.89 -95.77 210. D(C 9,C 8,C 6,C 5) 24.94 0.000129 -3.55 21.39 211. D(H 34,C 9,C 8,C 6) 81.61 -0.000188 2.44 84.05 212. D(H 33,C 9,C 8,C 15) 148.31 -0.000190 1.63 149.94 213. D(H 33,C 9,C 8,C 6) -30.60 -0.000184 2.28 -28.32 214. D(C 10,C 9,C 8,C 15) 21.66 0.000281 -0.01 21.65 215. D(C 10,C 9,C 8,C 6) -157.25 0.000287 0.65 -156.60 216. D(H 35,C 10,C 9,H 33) -56.65 0.000249 0.27 -56.39 217. D(H 35,C 10,C 9,C 8) 69.37 -0.000186 1.84 71.21 218. D(C 11,C 10,C 9,H 34) 64.44 -0.000017 0.46 64.90 219. D(C 11,C 10,C 9,C 8) -52.67 -0.000433 2.25 -50.42 220. D(H 35,C 10,C 9,H 34) -173.52 0.000230 0.05 -173.47 221. D(C 11,C 10,C 9,H 33) -178.69 0.000002 0.67 -178.01 222. D(H 37,C 11,C 10,H 36) 27.72 -0.000095 -1.02 26.70 223. D(H 37,C 11,C 10,H 35) 144.37 -0.000124 -0.74 143.63 224. D(H 37,C 11,C 10,C 9) -95.29 -0.000070 -1.06 -96.36 225. D(C 12,C 11,C 10,H 36) 150.27 0.000010 -1.84 148.43 226. D(C 12,C 11,C 10,H 35) -93.08 -0.000019 -1.56 -94.64 227. D(C 12,C 11,C 10,C 9) 27.26 0.000035 -1.88 25.38 228. D(C 13,C 12,C 11,C 10) -96.73 -0.000116 -0.05 -96.79 229. D(C 13,C 12,C 11,H 37) 27.23 0.000298 -1.13 26.10 230. D(C 14,C 12,C 11,H 38) 22.86 0.000279 -0.93 21.93 231. D(C 14,C 12,C 11,H 37) -91.75 0.000478 -1.32 -93.07 232. D(C 14,C 12,C 11,C 10) 144.28 0.000064 -0.24 144.04 233. D(C 13,C 12,C 11,H 38) 141.85 0.000099 -0.74 141.10 234. D(H 40,C 13,C 12,C 15) 174.28 -0.000114 1.29 175.57 235. D(H 40,C 13,C 12,C 14) 54.62 -0.000076 1.53 56.15 236. D(H 40,C 13,C 12,C 11) -64.19 -0.000024 1.40 -62.79 237. D(H 39,C 13,C 12,C 15) 55.66 -0.000099 1.16 56.82 238. D(H 39,C 13,C 12,C 14) -64.00 -0.000061 1.41 -62.59 239. D(H 39,C 13,C 12,C 11) 177.19 -0.000009 1.27 178.46 240. D(H 43,C 14,C 12,C 15) 172.92 -0.000185 2.04 174.97 241. D(H 43,C 14,C 12,C 13) -68.16 0.000015 1.93 -66.23 242. D(H 43,C 14,C 12,C 11) 51.75 0.000070 1.63 53.38 243. D(H 42,C 14,C 12,C 15) -68.05 -0.000188 2.30 -65.74 244. D(H 42,C 14,C 12,C 13) 50.87 0.000013 2.19 53.06 245. D(H 42,C 14,C 12,C 11) 170.78 0.000068 1.88 172.67 246. D(C 16,C 15,C 12,C 14) 43.75 -0.000190 1.44 45.19 247. D(C 16,C 15,C 12,C 13) -75.19 -0.000066 1.32 -73.87 248. D(C 16,C 15,C 12,C 11) 163.57 -0.000355 1.74 165.31 249. D(C 8,C 15,C 12,C 14) -174.89 -0.000220 2.18 -172.70 250. D(C 8,C 15,C 12,C 13) 66.17 -0.000096 2.07 68.24 251. D(C 8,C 15,C 12,C 11) -55.07 -0.000385 2.48 -52.59 252. D(H 45,C 15,C 8,C 6) 102.40 0.000094 -3.51 98.89 253. D(C 16,C 15,C 8,C 9) 171.21 -0.000012 -1.84 169.38 254. D(C 16,C 15,C 8,C 6) -9.87 -0.000016 -2.51 -12.38 255. D(C 12,C 15,C 8,C 9) 31.71 0.000027 -2.28 29.43 256. D(C 12,C 15,C 8,C 6) -149.37 0.000023 -2.95 -152.33 257. D(H 46,C 16,C 15,H 45) 37.36 -0.000152 11.01 48.37 258. D(H 46,C 16,C 15,C 12) -79.09 -0.000080 10.65 -68.44 259. D(H 46,C 16,C 15,C 8) 141.57 -0.000127 9.66 151.23 260. D(C 17,C 16,C 15,H 45) -86.68 -0.000251 10.27 -76.42 261. D(C 17,C 16,C 15,C 12) 156.88 -0.000180 9.90 166.78 262. D(C 17,C 16,C 15,C 8) 17.53 -0.000227 8.92 26.45 263. D(H 48,C 17,C 16,H 47) -101.28 0.000234 -9.47 -110.76 264. D(H 48,C 17,C 16,H 46) 14.13 0.000246 -9.47 4.66 265. D(H 48,C 17,C 16,C 15) 136.26 0.000239 -9.12 127.15 266. D(C 18,C 17,C 16,H 47) 136.20 0.000326 -9.93 126.27 267. D(C 18,C 17,C 16,H 46) -108.38 0.000338 -9.93 -118.31 268. D(C 18,C 17,C 16,C 15) 13.75 0.000331 -9.57 4.17 269. D(C 19,C 18,C 17,H 49) -53.78 -0.000094 4.81 -48.97 270. D(C 19,C 18,C 17,H 48) 60.37 -0.000151 4.18 64.56 271. D(C 19,C 18,C 17,C 16) -176.60 -0.000244 4.99 -171.61 272. D(C 6,C 18,C 17,H 49) 71.30 -0.000087 4.33 75.63 273. D(C 6,C 18,C 17,H 48) -174.54 -0.000144 3.70 -170.84 274. D(C 6,C 18,C 17,C 16) -51.52 -0.000237 4.51 -47.01 275. D(C 19,C 18,C 6,C 8) -177.24 -0.000032 1.03 -176.21 276. D(C 19,C 18,C 6,C 7) 73.70 -0.000062 1.62 75.32 277. D(C 19,C 18,C 6,C 5) -49.18 -0.000006 1.03 -48.15 278. D(C 17,C 18,C 6,C 8) 58.50 0.000027 1.92 60.41 279. D(C 17,C 18,C 6,C 7) -50.57 -0.000003 2.51 -48.06 280. D(C 17,C 18,C 6,C 5) -173.45 0.000053 1.92 -171.53 281. D(H 51,C 19,C 18,H 50) 59.66 -0.000003 -0.24 59.42 282. D(H 51,C 19,C 18,C 17) -59.29 -0.000020 -0.39 -59.68 283. D(H 51,C 19,C 18,C 6) 176.07 0.000014 -0.18 175.88 284. D(C 2,C 19,C 18,H 50) -63.36 -0.000025 -0.51 -63.87 285. D(C 2,C 19,C 18,C 17) 177.69 -0.000042 -0.66 177.03 286. D(C 2,C 19,C 18,C 6) 53.05 -0.000008 -0.46 52.59 287. D(H 51,C 19,C 2,C 4) -176.66 -0.000009 -0.55 -177.21 288. D(H 51,C 19,C 2,C 3) -55.03 -0.000013 -0.48 -55.50 289. D(H 51,C 19,C 2,C 1) 65.36 0.000064 -0.79 64.58 290. D(C 18,C 19,C 2,C 4) -54.43 0.000019 -0.34 -54.77 291. D(C 18,C 19,C 2,C 3) 67.20 0.000014 -0.27 66.93 292. D(C 18,C 19,C 2,C 1) -172.41 0.000092 -0.58 -172.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.611 %) Internal coordinates : 0.000 s ( 0.149 %) B/P matrices and projection : 0.011 s (39.392 %) Hessian update/contruction : 0.002 s ( 5.739 %) Making the step : 0.010 s (36.130 %) Converting the step to Cartesian: 0.001 s ( 2.495 %) Storing new data : 0.000 s ( 0.149 %) Checking convergence : 0.000 s ( 0.142 %) Final printing : 0.003 s ( 9.190 %) Total time : 0.028 s Time for energy+gradient : 71.289 s Time for complete geometry iter : 71.509 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.686050 -0.358646 -1.324532 C 4.496401 -0.955863 -1.324554 C 3.310346 -0.558142 -0.457047 C 3.700315 -0.671399 1.024839 C 2.876018 0.878115 -0.809635 C 1.587429 1.304674 -0.108210 C 0.409560 0.353912 -0.387644 C -0.115320 0.552085 -1.857340 C -0.828892 0.681312 0.340772 C -1.089285 2.031174 0.877063 C -2.081300 2.057965 2.042020 C -3.390378 1.306639 1.775145 C -3.294877 0.172032 0.721917 C -3.755498 0.696044 -0.648526 C -4.213502 -0.976041 1.153620 C -1.829753 -0.351758 0.587979 C -1.707341 -1.687809 -0.157277 C -0.286119 -2.086087 -0.594197 C 0.803938 -1.129151 -0.124738 C 2.135313 -1.492483 -0.785853 H 5.914775 0.488743 -0.672261 H 6.486446 -0.700354 -1.982587 H 4.335750 -1.803031 -2.001494 H 4.040429 -1.691798 1.251710 H 2.867701 -0.435794 1.704327 H 4.525157 0.015099 1.261453 H 3.675416 1.585259 -0.543888 H 2.753496 0.954245 -1.902656 H 1.760012 1.343533 0.979911 H 1.329041 2.325653 -0.426177 H 0.633016 0.115428 -2.533314 H -1.076225 0.053161 -2.049313 H -0.216598 1.620524 -2.088774 H -0.152283 2.548252 1.115581 H -1.507670 2.575394 0.001726 H -1.568387 1.615243 2.909834 H -2.282157 3.102935 2.308788 H -4.164009 2.012318 1.439484 H -3.750427 0.892043 2.727344 H -3.679614 -0.069042 -1.434353 H -4.811745 0.993980 -0.588069 H -3.190334 1.580863 -0.978653 H -4.294699 -1.759800 0.388770 H -5.223579 -0.580253 1.332036 H -3.864402 -1.434891 2.091230 H -1.463020 -0.522541 1.645448 H -2.156810 -2.454400 0.486016 H -2.358812 -1.638399 -1.041785 H -0.044214 -3.097205 -0.240695 H -0.237865 -2.143187 -1.691205 H 0.923644 -1.223050 0.969081 H 2.389413 -2.526369 -0.500125 H 1.995449 -1.509135 -1.881191 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.745078 -0.677743 -2.503004 1 C 6.0000 0 12.011 8.496967 -1.806319 -2.503044 2 C 6.0000 0 12.011 6.255648 -1.054735 -0.863694 3 C 6.0000 0 12.011 6.992582 -1.268761 1.936666 4 C 6.0000 0 12.011 5.434887 1.659397 -1.529989 5 C 6.0000 0 12.011 2.999806 2.465477 -0.204487 6 C 6.0000 0 12.011 0.773955 0.668796 -0.732541 7 C 6.0000 0 12.011 -0.217924 1.043290 -3.509863 8 C 6.0000 0 12.011 -1.566379 1.287492 0.643965 9 C 6.0000 0 12.011 -2.058451 3.838363 1.657408 10 C 6.0000 0 12.011 -3.933087 3.888991 3.858859 11 C 6.0000 0 12.011 -6.406886 2.469190 3.354537 12 C 6.0000 0 12.011 -6.226415 0.325093 1.364225 13 C 6.0000 0 12.011 -7.096863 1.315333 -1.225536 14 C 6.0000 0 12.011 -7.962365 -1.844450 2.180025 15 C 6.0000 0 12.011 -3.457732 -0.664725 1.111119 16 C 6.0000 0 12.011 -3.226407 -3.189496 -0.297210 17 C 6.0000 0 12.011 -0.540687 -3.942133 -1.122870 18 C 6.0000 0 12.011 1.519223 -2.133786 -0.235721 19 C 6.0000 0 12.011 4.035157 -2.820383 -1.485047 20 H 1.0000 0 1.008 11.177306 0.923591 -1.270390 21 H 1.0000 0 1.008 12.257606 -1.323476 -3.746547 22 H 1.0000 0 1.008 8.193380 -3.407234 -3.782275 23 H 1.0000 0 1.008 7.635305 -3.197035 2.365390 24 H 1.0000 0 1.008 5.419170 -0.823531 3.220712 25 H 1.0000 0 1.008 8.551308 0.028533 2.383801 26 H 1.0000 0 1.008 6.945530 2.995706 -1.027798 27 H 1.0000 0 1.008 5.203353 1.803262 -3.595499 28 H 1.0000 0 1.008 3.325940 2.538909 1.851763 29 H 1.0000 0 1.008 2.511524 4.394848 -0.805358 30 H 1.0000 0 1.008 1.196226 0.218128 -4.787269 31 H 1.0000 0 1.008 -2.033770 0.100459 -3.872640 32 H 1.0000 0 1.008 -0.409311 3.062347 -3.947211 33 H 1.0000 0 1.008 -0.287773 4.815498 2.108142 34 H 1.0000 0 1.008 -2.849083 4.866789 0.003262 35 H 1.0000 0 1.008 -2.963822 3.052367 5.498789 36 H 1.0000 0 1.008 -4.312652 5.863698 4.362977 37 H 1.0000 0 1.008 -7.868837 3.802731 2.720231 38 H 1.0000 0 1.008 -7.087280 1.685716 5.153934 39 H 1.0000 0 1.008 -6.953463 -0.130470 -2.710535 40 H 1.0000 0 1.008 -9.092880 1.878351 -1.111290 41 H 1.0000 0 1.008 -6.028858 2.987397 -1.849387 42 H 1.0000 0 1.008 -8.115805 -3.325540 0.734669 43 H 1.0000 0 1.008 -9.871134 -1.096520 2.517183 44 H 1.0000 0 1.008 -7.302662 -2.711551 3.951853 45 H 1.0000 0 1.008 -2.764707 -0.987460 3.109446 46 H 1.0000 0 1.008 -4.075780 -4.638144 0.918436 47 H 1.0000 0 1.008 -4.457508 -3.096125 -1.968689 48 H 1.0000 0 1.008 -0.083553 -5.852869 -0.454847 49 H 1.0000 0 1.008 -0.449500 -4.050037 -3.195915 50 H 1.0000 0 1.008 1.745435 -2.311229 1.831298 51 H 1.0000 0 1.008 4.515336 -4.774145 -0.945099 52 H 1.0000 0 1.008 3.770852 -2.851853 -3.554936 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331139612405 0.00000000 0.00000000 C 2 1 0 1.522325914727 125.38518135 0.00000000 C 3 2 1 1.536518923666 109.42661332 300.16666818 C 3 2 1 1.541360639054 109.42831605 62.17855794 C 5 3 2 1.527878206777 113.12769129 173.10184970 C 6 5 3 1.539288716719 112.92834408 303.82036799 C 7 6 5 1.573142421943 110.30996555 286.65500980 C 7 6 5 1.473615261706 114.59036613 176.21261147 C 9 7 6 1.475649664091 122.08520813 21.46182159 C 10 9 7 1.530339065767 114.02009618 203.67809127 C 11 10 9 1.532774821954 114.36226395 309.46541884 C 12 11 10 1.551045842642 115.10075614 25.49080967 C 13 12 11 1.537814574774 109.72049638 263.20845672 C 13 12 11 1.532419938707 108.65293164 144.03924643 C 9 7 6 1.459474675674 120.18501930 203.28636095 C 16 9 7 1.534738907538 118.63656257 347.76557768 C 17 16 9 1.539284158664 115.89493475 26.36951301 C 18 17 16 1.524579668442 114.22620324 4.24904955 C 19 18 17 1.530242577401 109.87719976 188.64586351 H 1 2 3 1.093545287137 122.31656683 0.54763475 H 1 2 3 1.091069770277 121.00359867 180.37634599 H 2 1 3 1.096243409878 118.53487998 179.68673886 H 4 3 2 1.099254804630 110.24269906 302.93338574 H 4 3 2 1.100208679411 112.81670953 182.37842376 H 4 3 2 1.098922481590 110.61653126 61.88179878 H 5 3 2 1.099869175575 109.81721867 294.88756419 H 5 3 2 1.102498516235 108.81075936 50.51935684 H 6 5 3 1.102407052338 109.32605428 64.97883899 H 6 5 3 1.100120866679 108.93520921 181.36851788 H 8 7 6 1.098916499812 107.30238056 72.63603337 H 8 7 6 1.099598666121 113.42279322 191.70310715 H 8 7 6 1.097898250525 110.50611196 314.33069059 H 10 9 7 1.096463802207 111.07859993 331.83048245 H 10 9 7 1.112400203339 103.17454857 84.06884743 H 11 10 9 1.100991769994 106.91726580 71.17129707 H 11 10 9 1.097028288117 108.69166022 185.26123270 H 12 11 10 1.099616470954 109.84327462 263.64123114 H 12 11 10 1.099185899293 108.28905982 148.27849241 H 14 13 12 1.099381770255 112.28306316 178.49644306 H 14 13 12 1.099125852437 109.34122519 297.24053958 H 14 13 12 1.100590085763 112.79554523 56.13910766 H 15 13 12 1.098119335581 112.50893726 172.63122396 H 15 13 12 1.099424962394 109.07198396 53.34307622 H 15 13 12 1.100694251309 111.23313767 294.75350685 H 16 9 7 1.132210633187 92.45551714 98.95311346 H 17 16 9 1.097046058709 106.91130263 151.14944810 H 17 16 9 1.099640925127 107.71134030 263.65294972 H 18 17 16 1.098108147687 110.50358274 127.23567517 H 18 17 16 1.099552388173 109.70305951 242.89063083 H 19 18 17 1.104349539442 109.21559343 70.02912024 H 20 19 18 1.102328268420 108.13531900 300.22593516 H 20 19 18 1.104357299300 108.77761245 54.67099181 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515489313459 0.00000000 0.00000000 C 2 1 0 2.876779065404 125.38518135 0.00000000 C 3 2 1 2.903599965317 109.42661332 300.16666818 C 3 2 1 2.912749481418 109.42831605 62.17855794 C 5 3 2 2.887271376794 113.12769129 173.10184970 C 6 5 3 2.908834115634 112.92834408 303.82036799 C 7 6 5 2.972808347125 110.30996555 286.65500980 C 7 6 5 2.784729271391 114.59036613 176.21261147 C 9 7 6 2.788573734745 122.08520813 21.46182159 C 10 9 7 2.891921726341 114.02009618 203.67809127 C 11 10 9 2.896524638463 114.36226395 309.46541884 C 12 11 10 2.931051863751 115.10075614 25.49080967 C 13 12 11 2.906048391076 109.72049638 263.20845672 C 13 12 11 2.895854006317 108.65293164 144.03924643 C 9 7 6 2.758007436416 120.18501930 203.28636095 C 16 9 7 2.900236222321 118.63656257 347.76557768 C 17 16 9 2.908825502159 115.89493475 26.36951301 C 18 17 16 2.881038042700 114.22620324 4.24904955 C 19 18 17 2.891739389753 109.87719976 188.64586351 H 1 2 3 2.066501107728 122.31656683 0.54763475 H 1 2 3 2.061823058823 121.00359867 180.37634599 H 2 1 3 2.071599820786 118.53487998 179.68673886 H 4 3 2 2.077290532147 110.24269906 302.93338574 H 4 3 2 2.079093094249 112.81670953 182.37842376 H 4 3 2 2.076662532614 110.61653126 61.88179878 H 5 3 2 2.078451524979 109.81721867 294.88756419 H 5 3 2 2.083420258739 108.81075936 50.51935684 H 6 5 3 2.083247417023 109.32605428 64.97883899 H 6 5 3 2.078927152236 108.93520921 181.36851788 H 8 7 6 2.076651228691 107.30238056 72.63603337 H 8 7 6 2.077940336194 113.42279322 191.70310715 H 8 7 6 2.074727016404 110.50611196 314.33069059 H 10 9 7 2.072016301929 111.07859993 331.83048245 H 10 9 7 2.102131735630 103.17454857 84.06884743 H 11 10 9 2.080572920989 106.91726580 71.17129707 H 11 10 9 2.073083025705 108.69166022 185.26123270 H 12 11 10 2.077973982452 109.84327462 263.64123114 H 12 11 10 2.077160319931 108.28905982 148.27849241 H 14 13 12 2.077530462407 112.28306316 178.49644306 H 14 13 12 2.077046847819 109.34122519 297.24053958 H 14 13 12 2.079813847800 112.79554523 56.13910766 H 15 13 12 2.075144806611 112.50893726 172.63122396 H 15 13 12 2.077612083721 109.07198396 53.34307622 H 15 13 12 2.080010692155 111.23313767 294.75350685 H 16 9 7 2.139568022637 92.45551714 98.95311346 H 17 16 9 2.073116607259 106.91130263 151.14944810 H 17 16 9 2.078020194142 107.71134030 263.65294972 H 18 17 16 2.075123664557 110.50358274 127.23567517 H 18 17 16 2.077852883546 109.70305951 242.89063083 H 19 18 17 2.086918185667 109.21559343 70.02912024 H 20 19 18 2.083098536993 108.13531900 300.22593516 H 20 19 18 2.086932849674 108.77761245 54.67099181 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19242 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43713 la=0 lb=0: 6665 shell pairs la=1 lb=0: 7360 shell pairs la=1 lb=1: 2059 shell pairs la=2 lb=0: 1960 shell pairs la=2 lb=1: 1054 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1741.388381691392 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.340e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554334 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57730 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124867 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2356 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242928 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4584 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7529784957660013 0.00e+00 2.51e-04 9.82e-03 4.14e-02 0.700 5.2 2 -780.7573204724249081 -4.34e-03 2.18e-04 8.95e-03 3.35e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7609103635454630 -3.59e-03 1.86e-04 8.14e-03 2.61e-02 0.700 2.3 4 -780.7637094468277610 -2.80e-03 4.80e-04 2.10e-02 1.92e-02 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7714970409988382 -7.79e-03 4.46e-05 1.37e-03 1.78e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7715479505332041 -5.09e-05 2.95e-05 8.93e-04 3.66e-04 5.3 7 -780.7715628237369856 -1.49e-05 1.69e-05 6.26e-04 1.22e-04 3.4 8 -780.7715650391710369 -2.22e-06 5.07e-06 2.27e-04 2.28e-05 3.2 9 -780.7715651478824839 -1.09e-07 2.37e-06 9.68e-05 1.48e-05 2.8 10 -780.7715652409042377 -9.30e-08 5.14e-07 3.23e-05 4.59e-06 2.6 11 -780.7715652452798167 -4.38e-09 2.22e-07 8.64e-06 5.86e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.140 sec) Old exchange energy : -62.122283983 Eh New exchange energy : -62.122287339 Eh Exchange energy change after final integration : -0.000003356 Eh Total energy after final integration : -780.771568601 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77156860090747 Eh -21245.87450 eV Components: Nuclear Repulsion : 1741.38838169139217 Eh 47385.58690 eV Electronic Energy : -2522.15994693667199 Eh -68631.46131 eV One Electron Energy: -4491.86122575924219 Eh -122229.75799 eV Two Electron Energy: 1969.70127882257043 Eh 53598.29668 eV Virial components: Potential Energy : -1551.95976601457323 Eh -42230.97221 eV Kinetic Energy : 771.18819741366576 Eh 20985.09771 eV Virial Ratio : 2.01242676070430 DFT components: N(Alpha) : 76.000005062852 electrons N(Beta) : 76.000005062852 electrons N(Total) : 152.000010125704 electrons E(XC) : -58.012492890720 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.3756e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6353e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2241e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7804e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.8650e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.7149e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 42.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1835, -0.0177, -0.0043) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771568600907 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.0 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000251643 -0.000017517 -0.000005467 2 C : 0.000044977 0.000701400 0.000870494 3 C : 0.000206949 -0.000382212 -0.000197467 4 C : 0.000188566 0.000023766 -0.000228573 5 C : 0.000096409 0.000268854 0.000003333 6 C : 0.000003040 -0.000311908 -0.000505058 7 C : 0.000684829 -0.001189415 0.000617988 8 C : -0.000785859 0.000359574 0.000690890 9 C : -0.001319718 -0.000084711 -0.001094772 10 C : 0.002185186 0.000923046 0.001061146 11 C : -0.001857446 0.001421207 -0.000620803 12 C : 0.000454275 -0.000573039 0.001310549 13 C : 0.000433080 -0.000537370 0.000396069 14 C : 0.000549156 0.000060269 0.000220156 15 C : 0.000823086 -0.000626151 0.000019435 16 C : 0.001283508 0.001452434 -0.002184371 17 C : -0.001298517 -0.000468570 0.000874541 18 C : 0.000661175 0.001424314 -0.000977699 19 C : -0.000550342 -0.000332436 0.001140155 20 C : -0.000107541 -0.000613573 0.000069202 21 H : 0.000157926 -0.000314301 -0.000412503 22 H : -0.000052645 -0.000013799 -0.000065620 23 H : -0.000402525 0.000018385 -0.000018932 24 H : -0.000040566 -0.000040076 0.000029571 25 H : 0.000035398 0.000023428 -0.000103760 26 H : -0.000272297 0.000018234 0.000260997 27 H : -0.000147615 0.000052060 0.000108055 28 H : -0.000012757 0.000048329 -0.000114576 29 H : 0.000050400 0.000016419 0.000023041 30 H : 0.000215208 -0.000142815 0.000027971 31 H : 0.000117761 -0.000260258 0.000166118 32 H : -0.000830681 -0.000600021 0.000343783 33 H : -0.000152017 -0.000015564 0.000039465 34 H : -0.000098091 -0.000116908 -0.000200928 35 H : -0.000119885 -0.000224758 0.000390099 36 H : -0.000302891 -0.000310223 -0.000108414 37 H : -0.000410421 0.000108594 -0.000221075 38 H : 0.000382177 0.000427472 -0.000211102 39 H : -0.000060650 -0.000211614 0.000113395 40 H : 0.000154491 0.000165055 -0.000196105 41 H : -0.000032577 -0.000091642 0.000021758 42 H : -0.000247769 -0.000188246 -0.000163955 43 H : 0.000686663 -0.000506711 0.000118801 44 H : -0.000005319 -0.000024405 -0.000013335 45 H : -0.000171997 0.000172040 0.000023861 46 H : 0.000384592 0.000100231 -0.000457393 47 H : -0.001721502 0.000460516 0.000234060 48 H : 0.000424982 -0.000373555 -0.000469365 49 H : 0.000174698 -0.000067055 -0.000865397 50 H : 0.000609640 0.000235060 0.000185599 51 H : -0.000037317 0.000156640 0.000218175 52 H : -0.000050425 0.000013306 -0.000048330 53 H : -0.000170442 -0.000011780 -0.000093705 Difference to translation invariance: : 0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0000070782 -0.0002385871 -0.0003157858 Norm of the Cartesian gradient ... 0.0072017746 RMS gradient ... 0.0005711379 MAX gradient ... 0.0021851857 ------- TIMINGS ------- Total SCF gradient time .... 21.202 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.154 sec ( 0.7%) RI-J Coulomb gradient .... 0.639 sec ( 3.0%) COSX gradient .... 15.041 sec ( 70.9%) XC gradient .... 5.364 sec ( 25.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.771568601 Eh Current gradient norm .... 0.007201775 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002780562 -0.000023438 0.001034250 0.001945188 0.003815709 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00278056 and components: 1. 0.00004697 2. 0.00552138 3. -0.00381967 4. 0.00572988 5. 0.00016469 6. -0.00019745 7. 0.00064808 8. -0.00042185 9. -0.00019509 10. 0.00316194 11. -0.00069869 12. 0.00158573 13. -0.00012299 14. 0.00012874 15. 0.00028767 16. -0.00122045 17. 0.00015678 18. -0.00009713 19. 0.00006489 20. 0.00095179 21. 0.00034471 22. -0.00135912 23. 0.00122172 24. 0.00001865 25. -0.00069861 26. -0.00085295 27. -0.00085831 28. -0.00034571 29. 0.00059496 30. 0.00049675 31. -0.00011109 32. 0.00027103 33. -0.00003391 34. 0.00043615 35. -0.00008072 36. 0.00115826 37. -0.00176055 38. -0.00074898 39. -0.00011028 40. -0.00004613 41. 0.00010203 42. 0.00000917 43. 0.00000713 44. 0.00031425 45. 0.00009961 46. -0.00004703 47. 0.00011244 48. -0.00121739 49. 0.00046463 50. -0.00009387 51. 0.00000911 52. -0.00014350 53. -0.00023451 54. -0.00016677 55. 0.00004720 56. -0.00250204 57. 0.00055797 58. 0.00192386 59. -0.01130642 60. 0.01294075 61. -0.00103339 62. 0.00056466 63. -0.02728154 64. -0.00405619 65. -0.00234444 66. 0.00821415 67. 0.02441638 68. 0.00314618 69. -0.00279419 70. -0.00219914 71. 0.01107404 72. 0.00092467 73. -0.01032178 74. -0.00243109 75. -0.00300975 76. 0.01231001 77. -0.00883095 78. 0.00111536 79. 0.00049791 80. -0.00054383 81. -0.00132265 82. 0.00190305 83. -0.00037917 84. 0.00030815 85. 0.00008060 86. 0.00082780 87. -0.00200483 88. 0.00301003 89. -0.00339990 90. 0.00009771 91. 0.00080471 92. 0.00006152 93. 0.00071843 94. -0.00091269 95. 0.00024315 96. -0.00006795 97. -0.00007825 98. -0.00103018 99. 0.00002810 100. 0.00099016 101. 0.00139675 102. -0.00460645 103. -0.00316920 104. 0.00271172 105. 0.00615247 106. -0.00491810 107. -0.00510642 108. 0.00179014 109. -0.00048227 110. 0.00386201 111. -0.00335262 112. 0.00398620 113. -0.00127968 114. 0.00300491 115. 0.00033847 116. 0.00374145 117. -0.00081520 118. -0.00449670 119. 0.00155559 120. -0.00130880 121. -0.00347110 122. 0.00106580 123. 0.00063206 124. 0.00142691 125. -0.00054735 126. 0.00041277 127. -0.00104628 128. -0.00017353 129. 0.00008892 130. 0.00130212 131. -0.00053262 132. -0.00034182 133. -0.00030355 134. 0.00046507 135. 0.00091134 136. -0.00018551 137. -0.00165298 138. 0.00121931 139. -0.00158320 140. -0.00219530 141. 0.00195150 142. 0.00201688 143. -0.00075822 144. 0.00176267 145. 0.00075904 146. 0.00133729 147. -0.00113579 148. -0.00177226 149. -0.00040865 150. 0.00097502 151. -0.00041707 152. 0.00085970 153. 0.00063053 154. -0.00157790 155. -0.00139592 156. 0.00063594 157. -0.00079119 158. 0.00067124 159. 0.00019625 160. 0.00076853 161. 0.00020536 162. -0.00275387 163. 0.00036536 164. 0.00175254 165. 0.00223683 166. -0.00165271 167. -0.00390694 168. 0.04654754 169. 0.04657779 170. -0.00387669 171. 0.42201214 172. 0.42282536 173. 0.47124369 174. 0.47205690 175. 0.40853585 176. -0.00610951 177. -0.02895177 178. -0.01134797 179. -0.00553949 180. -0.02838175 181. -0.01077795 182. 0.01498893 183. 0.02116619 184. 0.00820610 185. 0.01094525 186. -0.00201485 187. 0.00476798 188. 0.00057330 189. 0.00255666 190. 0.00094962 191. 0.00172395 192. 0.00370731 193. 0.00210027 194. -0.00391463 195. -0.00200328 196. -0.00564147 197. -0.00415134 198. -0.00027643 199. -0.00051315 200. 0.00460537 201. 0.00587855 202. 0.00396374 203. 0.00565253 204. 0.00291658 205. 0.00692571 206. -0.00388385 207. -0.00491921 208. -0.00406857 209. -0.00800959 210. -0.00904495 211. -0.02808072 212. -0.02870402 213. -0.02500240 214. -0.03370034 215. -0.02999872 216. 0.03754953 217. 0.03747307 218. 0.04510000 219. 0.04223815 220. 0.04033492 221. 0.04231461 222. -0.01671890 223. -0.01677173 224. -0.01791099 225. -0.02246641 226. -0.02251924 227. -0.02365851 228. -0.00090297 229. -0.00847567 230. -0.00683192 231. -0.01035671 232. -0.00278401 233. -0.00495088 234. -0.00293025 235. -0.00022843 236. -0.00225483 237. -0.00359815 238. -0.00089633 239. -0.00292273 240. 0.00165432 241. 0.00172509 242. 0.00180942 243. 0.00272853 244. 0.00279929 245. 0.00288362 246. 0.00794207 247. 0.00762120 248. 0.00815523 249. 0.01042836 250. 0.01010750 251. 0.01064153 252. 0.00397438 253. 0.00812762 254. 0.00435865 255. 0.00686078 256. 0.00309181 257. -0.01430097 258. -0.00949732 259. -0.01244072 260. -0.01093778 261. -0.00613412 262. -0.00907752 263. 0.01232024 264. 0.01427788 265. 0.01053383 266. 0.01127462 267. 0.01323226 268. 0.00948820 269. -0.00539702 270. -0.00623456 271. -0.00535585 272. -0.00546975 273. -0.00630728 274. -0.00542857 275. -0.00047779 276. 0.00440347 277. 0.00270299 278. -0.00017964 279. 0.00470162 280. 0.00300114 281. 0.00377633 282. 0.00415527 283. 0.00540750 284. 0.00068527 285. 0.00106421 286. 0.00231644 287. -0.00800839 288. -0.01130284 289. 0.02126218 290. -0.00518634 291. -0.00848078 292. 0.02408423 Lambda that maximizes along the TS mode: 0.00002803 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00077265 step = -0.04932735 In cycle 2: lambdaN = -0.00136018 step = 0.00058753 In cycle 3: lambdaN = -0.00164376 step = 0.00028357 In cycle 4: lambdaN = -0.00166139 step = 0.00001763 In cycle 5: lambdaN = -0.00166143 step = 0.00000005 In cycle 6: lambdaN = -0.00166143 step = 0.00000000 Lambda that minimizes along all other modes: -0.00166143 The final length of the internal step .... 0.6081 Converting the step to Cartesian space: Initial RMS(Int)= 0.0355851173 Transforming coordinates: Iter 0: RMS(Cart)= 0.1121688903 RMS(Int)= 0.6324734192 Iter 5: RMS(Cart)= 0.0000004494 RMS(Int)= 0.0000002923 done Storing new coordinates .... done The predicted energy change is .... -0.001104478 Previously predicted energy change .... -0.000922139 Actually observed energy change .... 0.000123264 Ratio of predicted to observed change .... 0.133671460 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001232637 0.0000050000 NO RMS gradient 0.0005692701 0.0001000000 NO MAX gradient 0.0027271024 0.0003000000 NO RMS step 0.0355851173 0.0020000000 NO MAX step 0.1334408472 0.0040000000 NO ........................................................ Max(Bonds) 0.0133 Max(Angles) 2.82 Max(Dihed) 7.65 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 0.000165 0.0001 1.3312 2. B(C 2,C 1) 1.5223 -0.000307 0.0015 1.5239 3. B(C 3,C 2) 1.5365 -0.000068 0.0002 1.5367 4. B(C 4,C 2) 1.5414 0.000139 0.0001 1.5415 5. B(C 5,C 4) 1.5279 0.000081 0.0001 1.5280 6. B(C 6,C 5) 1.5393 0.000183 0.0028 1.5421 7. B(C 7,C 6) 1.5731 -0.000672 -0.0054 1.5678 8. B(C 8,C 6) 1.4736 -0.000606 0.0028 1.4764 9. B(C 9,C 8) 1.4756 0.001508 -0.0045 1.4712 10. B(C 10,C 9) 1.5303 0.001022 -0.0028 1.5275 11. B(C 11,C 10) 1.5328 -0.000300 -0.0019 1.5309 12. B(C 12,C 11) 1.5510 0.000547 0.0000 1.5511 13. B(C 13,C 12) 1.5378 -0.000044 -0.0005 1.5374 14. B(C 14,C 12) 1.5324 -0.000016 -0.0007 1.5317 15. B(C 15,C 8) 1.4595 -0.001596 0.0043 1.4638 16. B(C 15,C 12) 1.5617 -0.002677 0.0133 1.5749 17. B(C 16,C 15) 1.5347 -0.000603 -0.0024 1.5323 18. B(C 17,C 16) 1.5393 0.000123 0.0030 1.5423 19. B(C 18,C 17) 1.5246 -0.001020 0.0029 1.5275 20. B(C 18,C 6) 1.5570 -0.000297 0.0017 1.5587 21. B(C 19,C 18) 1.5302 -0.000305 0.0004 1.5307 22. B(C 19,C 2) 1.5368 -0.000019 0.0001 1.5369 23. B(H 20,C 0) 1.0935 -0.000456 0.0008 1.0943 24. B(H 21,C 0) 1.0911 0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0962 0.000056 -0.0003 1.0960 26. B(H 23,C 3) 1.0993 0.000030 -0.0000 1.0992 27. B(H 24,C 3) 1.1002 -0.000086 -0.0001 1.1001 28. B(H 25,C 3) 1.0989 -0.000136 0.0001 1.0990 29. B(H 26,C 4) 1.0999 -0.000048 0.0002 1.1000 30. B(H 27,C 4) 1.1025 0.000119 -0.0006 1.1019 31. B(H 28,C 5) 1.1024 0.000031 -0.0001 1.1023 32. B(H 29,C 5) 1.1001 -0.000190 0.0005 1.1006 33. B(H 30,C 7) 1.0989 0.000081 -0.0006 1.0983 34. B(H 31,C 7) 1.0996 0.000939 -0.0027 1.0969 35. B(H 32,C 7) 1.0979 -0.000010 0.0006 1.0985 36. B(H 33,C 9) 1.0965 -0.000183 0.0016 1.0981 37. B(H 34,C 9) 1.1124 -0.000372 0.0006 1.1130 38. B(H 35,C 10) 1.1010 -0.000102 0.0005 1.1015 39. B(H 36,C 10) 1.0970 0.000125 0.0002 1.0972 40. B(H 37,C 11) 1.0996 0.000069 0.0001 1.0997 41. B(H 38,C 11) 1.0992 0.000199 0.0000 1.0992 42. B(H 39,C 13) 1.0994 0.000036 -0.0002 1.0992 43. B(H 40,C 13) 1.0991 0.000008 -0.0000 1.0991 44. B(H 41,C 13) 1.1006 -0.000231 0.0004 1.1009 45. B(H 42,C 14) 1.0981 0.000228 0.0003 1.0984 46. B(H 43,C 14) 1.0994 -0.000007 -0.0000 1.0994 47. B(H 44,C 14) 1.1007 -0.000104 0.0000 1.1007 48. B(H 45,C 15) 1.1322 -0.000317 -0.0050 1.1272 49. B(H 46,C 16) 1.0970 0.000521 -0.0012 1.0959 50. B(H 47,C 16) 1.0996 0.000108 0.0006 1.1002 51. B(H 48,C 17) 1.0981 -0.000178 0.0001 1.0982 52. B(H 49,C 17) 1.0996 -0.000171 0.0006 1.1002 53. B(H 50,C 18) 1.1043 0.000199 -0.0003 1.1040 54. B(H 51,C 19) 1.1023 -0.000037 0.0002 1.1025 55. B(H 52,C 19) 1.1044 0.000115 -0.0005 1.1038 56. A(C 1,C 0,H 20) 122.32 0.000443 -0.28 122.04 57. A(H 20,C 0,H 21) 116.68 -0.000155 0.05 116.73 58. A(C 1,C 0,H 21) 121.00 -0.000288 0.22 121.22 59. A(C 0,C 1,C 2) 125.39 0.001871 -0.71 124.68 60. A(C 2,C 1,H 22) 116.08 -0.001318 0.55 116.63 61. A(C 0,C 1,H 22) 118.53 -0.000553 0.17 118.70 62. A(C 3,C 2,C 4) 111.15 -0.000038 -0.04 111.11 63. A(C 1,C 2,C 4) 109.43 0.000209 -0.32 109.10 64. A(C 3,C 2,C 19) 110.83 0.000011 0.06 110.89 65. A(C 4,C 2,C 19) 107.59 -0.000121 0.09 107.67 66. A(C 1,C 2,C 19) 108.36 -0.000353 0.23 108.58 67. A(C 1,C 2,C 3) 109.43 0.000279 -0.01 109.42 68. A(H 23,C 3,H 24) 107.79 0.000033 0.06 107.85 69. A(C 2,C 3,H 24) 112.82 -0.000341 0.17 112.99 70. A(C 2,C 3,H 23) 110.24 0.000146 -0.06 110.18 71. A(C 2,C 3,H 25) 110.62 0.000379 -0.13 110.48 72. A(H 23,C 3,H 25) 107.65 0.000206 -0.10 107.55 73. A(H 24,C 3,H 25) 107.53 -0.000419 0.06 107.59 74. A(C 5,C 4,H 27) 110.01 -0.000047 0.13 110.14 75. A(H 26,C 4,H 27) 106.02 0.000009 -0.20 105.82 76. A(C 5,C 4,H 26) 108.82 -0.000074 0.09 108.91 77. A(C 2,C 4,H 26) 109.82 0.000145 -0.14 109.68 78. A(C 2,C 4,C 5) 113.13 0.000007 0.05 113.17 79. A(C 2,C 4,H 27) 108.81 -0.000040 0.04 108.86 80. A(C 4,C 5,H 28) 109.33 -0.000032 -0.14 109.18 81. A(C 4,C 5,C 6) 112.93 0.000381 0.07 113.00 82. A(C 4,C 5,H 29) 108.94 -0.000361 0.14 109.08 83. A(H 28,C 5,H 29) 106.82 0.000014 0.04 106.86 84. A(C 6,C 5,H 29) 109.94 0.000126 -0.16 109.78 85. A(C 6,C 5,H 28) 108.71 -0.000146 0.05 108.75 86. A(C 8,C 6,C 18) 109.94 0.001008 -0.99 108.95 87. A(C 7,C 6,C 18) 111.24 -0.000585 0.11 111.35 88. A(C 5,C 6,C 18) 111.34 -0.000577 -0.25 111.09 89. A(C 7,C 6,C 8) 98.82 -0.001584 2.82 101.65 90. A(C 5,C 6,C 8) 114.59 0.000399 -0.90 113.69 91. A(C 5,C 6,C 7) 110.31 0.001250 -0.53 109.78 92. A(H 30,C 7,H 32) 108.65 0.000421 -0.52 108.13 93. A(C 6,C 7,H 32) 110.51 0.000262 0.22 110.73 94. A(H 30,C 7,H 31) 107.90 0.000366 0.22 108.12 95. A(C 6,C 7,H 31) 113.42 -0.000909 -0.02 113.40 96. A(C 6,C 7,H 30) 107.30 -0.000142 0.08 107.38 97. A(H 31,C 7,H 32) 108.91 0.000057 -0.01 108.90 98. A(C 6,C 8,C 9) 122.09 0.001708 -0.18 121.91 99. A(C 6,C 8,C 15) 120.19 -0.001664 0.58 120.77 100. A(C 9,C 8,C 15) 117.71 -0.000034 -0.42 117.29 101. A(C 8,C 9,C 10) 114.02 -0.000316 -0.62 113.40 102. A(C 10,C 9,H 34) 110.28 -0.000580 0.61 110.89 103. A(H 33,C 9,H 34) 105.18 0.000109 -0.37 104.81 104. A(C 8,C 9,H 34) 103.17 -0.000318 0.97 104.15 105. A(C 10,C 9,H 33) 112.34 0.000551 -0.04 112.30 106. A(C 8,C 9,H 33) 111.08 0.000483 -0.62 110.46 107. A(C 9,C 10,C 11) 114.36 0.000361 -1.10 113.26 108. A(H 35,C 10,H 36) 106.06 0.000557 -0.20 105.86 109. A(C 11,C 10,H 36) 110.66 -0.000371 0.01 110.68 110. A(C 9,C 10,H 36) 108.69 0.000339 -0.02 108.67 111. A(C 11,C 10,H 35) 109.76 -0.000763 0.79 110.55 112. A(C 9,C 10,H 35) 106.92 -0.000088 0.59 107.50 113. A(C 10,C 11,C 12) 115.10 -0.000310 -0.36 114.74 114. A(H 37,C 11,H 38) 106.02 0.000435 -0.23 105.80 115. A(C 12,C 11,H 38) 109.42 -0.000152 0.09 109.51 116. A(C 10,C 11,H 38) 108.29 -0.000057 -0.04 108.25 117. A(C 12,C 11,H 37) 107.79 0.000016 0.34 108.13 118. A(C 10,C 11,H 37) 109.84 0.000132 0.19 110.03 119. A(C 11,C 12,C 14) 108.65 0.000369 0.24 108.89 120. A(C 11,C 12,C 13) 109.72 -0.000157 0.21 109.93 121. A(C 14,C 12,C 15) 109.59 -0.001161 0.49 110.08 122. A(C 13,C 12,C 15) 108.59 -0.000311 0.58 109.18 123. A(C 11,C 12,C 15) 111.18 0.000644 -0.93 110.25 124. A(C 13,C 12,C 14) 109.07 0.000616 -0.60 108.47 125. A(H 39,C 13,H 41) 108.04 -0.000229 0.21 108.25 126. A(H 40,C 13,H 41) 106.98 -0.000168 0.05 107.03 127. A(C 12,C 13,H 41) 112.80 0.000337 0.13 112.93 128. A(H 39,C 13,H 40) 107.11 -0.000018 0.01 107.13 129. A(C 12,C 13,H 40) 109.34 -0.000198 -0.10 109.24 130. A(C 12,C 13,H 39) 112.28 0.000241 -0.29 111.99 131. A(H 43,C 14,H 44) 107.65 -0.000375 0.23 107.88 132. A(H 42,C 14,H 44) 108.62 0.000156 0.14 108.75 133. A(C 12,C 14,H 44) 111.23 -0.000053 0.32 111.55 134. A(H 42,C 14,H 43) 107.58 0.000252 -0.25 107.33 135. A(C 12,C 14,H 43) 109.07 -0.000011 -0.14 108.93 136. A(C 12,C 14,H 42) 112.51 0.000022 -0.29 112.22 137. A(C 12,C 15,C 16) 114.11 -0.002727 0.93 115.03 138. A(C 8,C 15,C 16) 118.64 0.001753 -0.96 117.68 139. A(C 16,C 15,H 45) 107.24 0.000175 0.55 107.79 140. A(C 12,C 15,H 45) 105.92 0.000365 -0.45 105.47 141. A(C 8,C 15,H 45) 92.46 -0.000257 2.75 95.20 142. A(C 8,C 15,C 12) 114.87 0.001046 -2.09 112.77 143. A(C 15,C 16,C 17) 115.89 -0.001030 0.68 116.57 144. A(H 46,C 16,H 47) 105.09 0.000311 -0.20 104.89 145. A(C 17,C 16,H 47) 109.29 -0.000870 0.45 109.74 146. A(C 15,C 16,H 47) 107.71 0.000712 -0.49 107.22 147. A(C 17,C 16,H 46) 111.34 0.001070 -0.85 110.49 148. A(C 15,C 16,H 46) 106.91 -0.000056 0.33 107.24 149. A(C 16,C 17,C 18) 114.23 0.000127 0.52 114.75 150. A(C 18,C 17,H 49) 107.96 -0.000922 0.37 108.34 151. A(C 16,C 17,H 49) 109.70 0.000533 -0.07 109.63 152. A(C 18,C 17,H 48) 108.74 -0.000246 -1.01 107.74 153. A(C 16,C 17,H 48) 110.50 0.000350 -0.40 110.10 154. A(H 48,C 17,H 49) 105.29 0.000128 0.55 105.84 155. A(C 6,C 18,C 17) 111.39 -0.000406 1.02 112.41 156. A(C 19,C 18,H 50) 108.27 0.000378 -0.42 107.85 157. A(C 17,C 18,H 50) 109.22 0.000496 -0.61 108.60 158. A(C 6,C 18,H 50) 106.00 -0.000177 -0.30 105.70 159. A(C 17,C 18,C 19) 109.88 -0.000994 0.32 110.19 160. A(C 6,C 18,C 19) 111.94 0.000770 -0.10 111.83 161. A(H 51,C 19,H 52) 105.79 0.000061 0.02 105.81 162. A(C 18,C 19,H 52) 108.78 -0.000173 0.18 108.96 163. A(C 2,C 19,H 52) 108.55 0.000192 0.07 108.63 164. A(C 18,C 19,H 51) 108.14 0.000025 0.04 108.17 165. A(C 2,C 19,H 51) 109.79 0.000201 -0.12 109.67 166. A(C 2,C 19,C 18) 115.37 -0.000282 -0.18 115.19 167. D(H 22,C 1,C 0,H 21) 0.06 0.000006 0.00 0.06 168. D(C 2,C 1,C 0,H 21) -179.62 0.000094 0.25 -179.37 169. D(C 2,C 1,C 0,H 20) 0.55 0.000004 0.35 0.90 170. D(H 22,C 1,C 0,H 20) -179.77 -0.000085 0.10 -179.66 171. D(C 4,C 2,C 1,C 0) 62.18 0.000147 3.38 65.56 0.42 172. D(C 3,C 2,C 1,C 0) -59.83 -0.000117 3.63 -56.20 0.42 173. D(C 4,C 2,C 1,H 22) -117.52 0.000232 3.62 -113.89 0.47 174. D(C 3,C 2,C 1,H 22) 120.47 -0.000033 3.88 124.35 0.47 175. D(C 19,C 2,C 1,C 0) 179.22 -0.000082 3.43 182.65 0.41 176. D(H 24,C 3,C 2,C 19) -58.18 0.000069 -0.48 -58.66 177. D(H 24,C 3,C 2,C 1) -177.62 0.000321 -0.79 -178.41 178. D(H 24,C 3,C 2,C 4) 61.41 -0.000101 -0.36 61.05 179. D(H 23,C 3,C 2,C 19) 62.37 -0.000016 -0.33 62.05 180. D(H 23,C 3,C 2,C 1) -57.07 0.000236 -0.64 -57.70 181. D(H 23,C 3,C 2,C 4) -178.04 -0.000186 -0.21 -178.25 182. D(H 26,C 4,C 2,C 19) 177.36 0.000012 -0.15 177.21 183. D(H 26,C 4,C 2,C 3) 55.86 0.000100 -0.26 55.60 184. D(H 26,C 4,C 2,C 1) -65.11 -0.000364 -0.01 -65.12 185. D(C 5,C 4,C 2,C 3) -65.93 0.000085 -0.31 -66.23 186. D(C 5,C 4,C 2,C 1) 173.10 -0.000379 -0.06 173.04 187. D(C 5,C 4,C 2,C 19) 55.58 -0.000003 -0.20 55.37 188. D(H 28,C 5,C 4,H 27) -173.11 0.000079 0.47 -172.64 189. D(H 28,C 5,C 4,H 26) -57.37 0.000022 0.36 -57.01 190. D(H 28,C 5,C 4,C 2) 64.98 0.000160 0.28 65.26 191. D(C 6,C 5,C 4,H 27) 65.73 0.000034 0.46 66.20 192. D(C 6,C 5,C 4,H 26) -178.52 -0.000023 0.35 -178.17 193. D(C 6,C 5,C 4,C 2) -56.18 0.000115 0.28 -55.90 194. D(C 7,C 6,C 5,H 29) 48.54 -0.000408 0.54 49.08 195. D(C 8,C 6,C 5,C 4) 176.21 0.000653 -2.23 173.99 196. D(C 7,C 6,C 5,C 4) -73.34 -0.000297 0.42 -72.92 197. D(C 7,C 6,C 5,H 28) 165.15 -0.000404 0.52 165.67 198. D(C 8,C 6,C 5,H 29) -61.90 0.000542 -2.11 -64.00 199. D(C 8,C 6,C 5,H 28) 54.70 0.000546 -2.12 52.58 200. D(H 31,C 7,C 6,C 8) -47.87 -0.000082 -5.88 -53.75 201. D(H 31,C 7,C 6,C 5) -168.30 -0.000209 -6.08 -174.37 202. D(H 30,C 7,C 6,C 18) -51.43 0.000232 -5.81 -57.24 203. D(H 30,C 7,C 6,C 8) -166.93 0.000101 -6.20 -173.14 204. D(H 31,C 7,C 6,C 18) 67.64 0.000050 -5.49 62.15 205. D(H 30,C 7,C 6,C 5) 72.64 -0.000026 -6.40 66.24 206. D(C 15,C 8,C 6,C 7) 86.07 -0.000902 -2.15 83.92 207. D(C 15,C 8,C 6,C 5) -156.71 -0.000212 -1.47 -158.18 208. D(C 9,C 8,C 6,C 18) 147.74 0.000551 -3.67 144.07 209. D(C 9,C 8,C 6,C 7) -95.75 -0.000513 -2.41 -98.17 210. D(C 9,C 8,C 6,C 5) 21.46 0.000176 -1.73 19.73 211. D(H 34,C 9,C 8,C 6) 84.07 0.000087 -1.46 82.61 212. D(H 33,C 9,C 8,C 15) 150.05 0.000276 -1.56 148.49 213. D(H 33,C 9,C 8,C 6) -28.17 -0.000074 -1.29 -29.46 214. D(C 10,C 9,C 8,C 15) 21.90 -0.000638 -0.41 21.49 215. D(C 10,C 9,C 8,C 6) -156.32 -0.000988 -0.14 -156.46 216. D(H 35,C 10,C 9,H 33) -56.33 -0.000216 -2.96 -59.30 217. D(H 35,C 10,C 9,C 8) 71.17 0.000668 -4.43 66.74 218. D(C 11,C 10,C 9,H 34) 64.98 0.000484 -3.59 61.39 219. D(C 11,C 10,C 9,C 8) -50.53 0.001470 -5.19 -55.72 220. D(H 35,C 10,C 9,H 34) -173.32 -0.000319 -2.83 -176.15 221. D(C 11,C 10,C 9,H 33) -178.04 0.000587 -3.72 -181.76 222. D(H 37,C 11,C 10,H 36) 26.79 -0.000064 4.44 31.22 223. D(H 37,C 11,C 10,H 35) 143.51 -0.000064 4.66 148.17 224. D(H 37,C 11,C 10,C 9) -96.36 -0.000491 5.29 -91.06 225. D(C 12,C 11,C 10,H 36) 148.64 -0.000163 4.80 153.44 226. D(C 12,C 11,C 10,H 35) -94.64 -0.000163 5.02 -89.62 227. D(C 12,C 11,C 10,C 9) 25.49 -0.000590 5.65 31.15 228. D(C 13,C 12,C 11,C 10) -96.79 -0.000168 -1.61 -98.40 229. D(C 13,C 12,C 11,H 37) 26.16 -0.000198 -1.33 24.83 230. D(C 14,C 12,C 11,H 38) 21.86 -0.000632 -0.90 20.96 231. D(C 14,C 12,C 11,H 37) -93.01 -0.001075 -0.86 -93.87 232. D(C 14,C 12,C 11,C 10) 144.04 -0.001046 -1.14 142.90 233. D(C 13,C 12,C 11,H 38) 141.03 0.000245 -1.37 139.66 234. D(H 40,C 13,C 12,C 15) 175.53 -0.000673 2.64 178.17 235. D(H 40,C 13,C 12,C 14) 56.15 0.000552 2.04 58.19 236. D(H 40,C 13,C 12,C 11) -62.76 -0.000174 1.99 -60.77 237. D(H 39,C 13,C 12,C 15) 56.79 -0.000670 2.87 59.66 238. D(H 39,C 13,C 12,C 14) -62.59 0.000555 2.27 -60.32 239. D(H 39,C 13,C 12,C 11) 178.50 -0.000171 2.23 180.72 240. D(H 43,C 14,C 12,C 15) 175.01 0.000513 -2.07 172.94 241. D(H 43,C 14,C 12,C 13) -66.23 -0.000181 -1.42 -67.65 242. D(H 43,C 14,C 12,C 11) 53.34 0.000207 -1.37 51.97 243. D(H 42,C 14,C 12,C 15) -65.70 0.000835 -2.65 -68.36 244. D(H 42,C 14,C 12,C 13) 53.06 0.000141 -2.00 51.05 245. D(H 42,C 14,C 12,C 11) 172.63 0.000529 -1.96 170.67 246. D(C 16,C 15,C 12,C 14) 45.33 -0.000516 -0.43 44.90 247. D(C 16,C 15,C 12,C 13) -73.72 -0.000401 -0.35 -74.07 248. D(C 16,C 15,C 12,C 11) 165.47 -0.000405 -0.40 165.07 249. D(C 8,C 15,C 12,C 14) -172.85 0.000266 -3.50 -176.35 250. D(C 8,C 15,C 12,C 13) 68.10 0.000381 -3.42 64.67 251. D(C 8,C 15,C 12,C 11) -52.71 0.000377 -3.47 -56.19 252. D(H 45,C 15,C 8,C 6) 98.95 -0.000318 3.82 102.77 253. D(C 16,C 15,C 8,C 9) 169.51 -0.001224 1.95 171.46 254. D(C 16,C 15,C 8,C 6) -12.23 -0.000819 1.73 -10.51 255. D(C 12,C 15,C 8,C 9) 29.52 -0.000231 4.38 33.89 256. D(C 12,C 15,C 8,C 6) -152.23 0.000174 4.15 -148.08 257. D(H 46,C 16,C 15,H 45) 48.41 0.000509 -0.30 48.11 258. D(H 46,C 16,C 15,C 12) -68.57 0.001512 -0.65 -69.21 259. D(H 46,C 16,C 15,C 8) 151.15 0.001079 3.02 154.17 260. D(C 17,C 16,C 15,H 45) -76.37 -0.000128 0.10 -76.28 261. D(C 17,C 16,C 15,C 12) 166.65 0.000876 -0.25 166.40 262. D(C 17,C 16,C 15,C 8) 26.37 0.000442 3.41 29.78 263. D(H 48,C 17,C 16,H 47) -110.88 0.000081 -7.19 -118.08 264. D(H 48,C 17,C 16,H 46) 4.77 0.000553 -7.65 -2.88 265. D(H 48,C 17,C 16,C 15) 127.24 0.000564 -7.40 119.83 266. D(C 18,C 17,C 16,H 47) 126.13 0.000040 -6.02 120.11 267. D(C 18,C 17,C 16,H 46) -118.22 0.000511 -6.47 -124.69 268. D(C 18,C 17,C 16,C 15) 4.25 0.000522 -6.23 -1.98 269. D(C 19,C 18,C 17,H 49) -49.04 0.000078 3.88 -45.16 270. D(C 19,C 18,C 17,H 48) 64.71 -0.000369 4.21 68.92 271. D(C 19,C 18,C 17,C 16) -171.35 -0.000011 3.36 -167.99 272. D(C 6,C 18,C 17,H 49) 75.59 0.000060 4.76 80.35 273. D(C 6,C 18,C 17,H 48) -170.66 -0.000388 5.09 -165.57 274. D(C 6,C 18,C 17,C 16) -46.72 -0.000029 4.24 -42.48 275. D(C 19,C 18,C 6,C 8) -176.23 -0.000664 1.68 -174.55 276. D(C 19,C 18,C 6,C 7) 75.34 0.000984 -1.26 74.09 277. D(C 19,C 18,C 6,C 5) -48.14 0.000207 -0.50 -48.64 278. D(C 17,C 18,C 6,C 8) 60.30 0.000368 0.57 60.87 279. D(C 17,C 18,C 6,C 7) -48.12 0.002016 -2.37 -50.49 280. D(C 17,C 18,C 6,C 5) -171.60 0.001239 -1.62 -173.22 281. D(H 51,C 19,C 18,H 50) 59.43 -0.000085 1.06 60.48 282. D(H 51,C 19,C 18,C 17) -59.77 -0.000336 1.89 -57.88 283. D(H 51,C 19,C 18,C 6) 175.91 0.000371 0.38 176.29 284. D(C 2,C 19,C 18,H 50) -63.91 -0.000170 1.30 -62.61 285. D(C 2,C 19,C 18,C 17) 176.89 -0.000421 2.14 179.03 286. D(C 2,C 19,C 18,C 6) 52.57 0.000286 0.62 53.19 287. D(H 51,C 19,C 2,C 4) -177.22 0.000001 -0.06 -177.27 288. D(H 51,C 19,C 2,C 3) -55.51 -0.000117 -0.02 -55.53 289. D(H 51,C 19,C 2,C 1) 64.57 0.000010 0.15 64.72 290. D(C 18,C 19,C 2,C 4) -54.76 -0.000012 -0.22 -54.97 291. D(C 18,C 19,C 2,C 3) 66.95 -0.000130 -0.18 66.77 292. D(C 18,C 19,C 2,C 1) -172.98 -0.000003 -0.01 -172.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.814 %) Internal coordinates : 0.000 s ( 0.176 %) B/P matrices and projection : 0.011 s (45.923 %) Hessian update/contruction : 0.002 s ( 6.703 %) Making the step : 0.006 s (25.725 %) Converting the step to Cartesian: 0.001 s ( 2.892 %) Storing new data : 0.000 s ( 0.172 %) Checking convergence : 0.000 s ( 0.176 %) Final printing : 0.002 s (10.402 %) Total time : 0.023 s Time for energy+gradient : 70.695 s Time for complete geometry iter : 70.905 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.683820 -0.333049 -1.308424 C 4.491156 -0.923025 -1.348150 C 3.301384 -0.532452 -0.479768 C 3.704107 -0.605932 1.001426 C 2.843472 0.889339 -0.861258 C 1.550010 1.312034 -0.166003 C 0.384236 0.333755 -0.415122 C -0.131926 0.486508 -1.887575 C -0.832151 0.648812 0.360183 C -1.070427 1.981829 0.934423 C -2.030785 1.958334 2.120709 C -3.375730 1.310771 1.783450 C -3.299818 0.194603 0.708360 C -3.695365 0.761882 -0.664669 C -4.286898 -0.917250 1.076550 C -1.836497 -0.383736 0.625981 C -1.702741 -1.712933 -0.125293 C -0.270382 -2.139905 -0.504840 C 0.809808 -1.134677 -0.112111 C 2.139556 -1.492542 -0.780234 H 5.902587 0.488216 -0.619096 H 6.495006 -0.652541 -1.964390 H 4.333657 -1.744473 -2.056337 H 4.057108 -1.617110 1.248774 H 2.876948 -0.361140 1.684224 H 4.526100 0.092638 1.211584 H 3.634329 1.612450 -0.612733 H 2.720867 0.942207 -1.955056 H 1.728360 1.381395 0.919556 H 1.270220 2.319868 -0.508578 H 0.673085 0.148861 -2.554139 H -1.025378 -0.113208 -2.100519 H -0.346811 1.539027 -2.116970 H -0.118922 2.474110 1.175510 H -1.490918 2.574902 0.091716 H -1.533489 1.417301 2.941206 H -2.172957 2.984539 2.481950 H -4.087333 2.073858 1.435958 H -3.803890 0.901384 2.709379 H -3.664938 -0.005290 -1.451283 H -4.727494 1.136822 -0.618013 H -3.060307 1.604159 -0.979870 H -4.398999 -1.656369 0.271774 H -5.276500 -0.471804 1.252325 H -3.982989 -1.439317 1.996685 H -1.522816 -0.558985 1.694383 H -2.185272 -2.483026 0.487097 H -2.323479 -1.642647 -1.030990 H -0.024377 -3.101997 -0.035950 H -0.207786 -2.311023 -1.589832 H 0.956132 -1.184098 0.981041 H 2.413920 -2.515454 -0.473785 H 1.991507 -1.535618 -1.873256 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.740862 -0.629371 -2.472564 1 C 6.0000 0 12.011 8.487055 -1.744265 -2.547635 2 C 6.0000 0 12.011 6.238711 -1.006188 -0.906629 3 C 6.0000 0 12.011 6.999748 -1.145045 1.892421 4 C 6.0000 0 12.011 5.373383 1.680608 -1.627541 5 C 6.0000 0 12.011 2.929093 2.479384 -0.313700 6 C 6.0000 0 12.011 0.726100 0.630705 -0.784466 7 C 6.0000 0 12.011 -0.249304 0.919367 -3.567000 8 C 6.0000 0 12.011 -1.572538 1.226077 0.680647 9 C 6.0000 0 12.011 -2.022814 3.745114 1.765804 10 C 6.0000 0 12.011 -3.837627 3.700714 4.007559 11 C 6.0000 0 12.011 -6.379206 2.476999 3.370232 12 C 6.0000 0 12.011 -6.235752 0.367746 1.338607 13 C 6.0000 0 12.011 -6.983228 1.439748 -1.256042 14 C 6.0000 0 12.011 -8.101063 -1.733351 2.034385 15 C 6.0000 0 12.011 -3.470477 -0.725156 1.182932 16 C 6.0000 0 12.011 -3.217714 -3.236975 -0.236769 17 C 6.0000 0 12.011 -0.510947 -4.043835 -0.954010 18 C 6.0000 0 12.011 1.530316 -2.144229 -0.211860 19 C 6.0000 0 12.011 4.043176 -2.820496 -1.474428 20 H 1.0000 0 1.008 11.154273 0.922594 -1.169922 21 H 1.0000 0 1.008 12.273782 -1.233123 -3.712159 22 H 1.0000 0 1.008 8.189424 -3.296576 -3.885914 23 H 1.0000 0 1.008 7.666823 -3.055895 2.359841 24 H 1.0000 0 1.008 5.436644 -0.682455 3.182722 25 H 1.0000 0 1.008 8.553090 0.175061 2.289562 26 H 1.0000 0 1.008 6.867886 3.047090 -1.157897 27 H 1.0000 0 1.008 5.141694 1.780514 -3.694521 28 H 1.0000 0 1.008 3.266127 2.610458 1.737710 29 H 1.0000 0 1.008 2.400369 4.383916 -0.961073 30 H 1.0000 0 1.008 1.271946 0.281306 -4.826623 31 H 1.0000 0 1.008 -1.937684 -0.213932 -3.969406 32 H 1.0000 0 1.008 -0.655378 2.908339 -4.000493 33 H 1.0000 0 1.008 -0.224729 4.675391 2.221391 34 H 1.0000 0 1.008 -2.817426 4.865859 0.173317 35 H 1.0000 0 1.008 -2.897875 2.678310 5.558073 36 H 1.0000 0 1.008 -4.106294 5.639962 4.690205 37 H 1.0000 0 1.008 -7.723940 3.919023 2.713567 38 H 1.0000 0 1.008 -7.188310 1.703370 5.119984 39 H 1.0000 0 1.008 -6.925729 -0.009997 -2.742528 40 H 1.0000 0 1.008 -8.933669 2.148283 -1.167875 41 H 1.0000 0 1.008 -5.783142 3.031420 -1.851687 42 H 1.0000 0 1.008 -8.312903 -3.130084 0.513578 43 H 1.0000 0 1.008 -9.971141 -0.891581 2.366551 44 H 1.0000 0 1.008 -7.526758 -2.719916 3.773189 45 H 1.0000 0 1.008 -2.877705 -1.056329 3.201920 46 H 1.0000 0 1.008 -4.129565 -4.692240 0.920481 47 H 1.0000 0 1.008 -4.390738 -3.104154 -1.948289 48 H 1.0000 0 1.008 -0.046065 -5.861926 -0.067936 49 H 1.0000 0 1.008 -0.392659 -4.367200 -3.004347 50 H 1.0000 0 1.008 1.806827 -2.237621 1.853898 51 H 1.0000 0 1.008 4.561647 -4.753519 -0.895323 52 H 1.0000 0 1.008 3.763403 -2.901898 -3.539940 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331201256701 0.00000000 0.00000000 C 2 1 0 1.523874761366 124.67390831 0.00000000 C 3 2 1 1.536723992896 109.41421265 303.79827986 C 3 2 1 1.541657776837 109.10295079 65.56864828 C 5 3 2 1.528101673957 113.19971777 173.03635055 C 6 5 3 1.542115077592 113.01081206 304.11861530 C 7 6 5 1.567761391246 109.80384204 287.06465668 C 7 6 5 1.476467038734 113.74087057 173.98923033 C 9 7 6 1.470871071964 122.13081809 19.73342950 C 10 9 7 1.526470725124 113.03985823 203.44314086 C 11 10 9 1.530346206880 112.84020300 304.39478085 C 12 11 10 1.551584162169 114.46292008 31.01511730 C 13 12 11 1.537359257890 109.92559102 261.55476001 C 13 12 11 1.531700407838 108.91113916 142.84899591 C 9 7 6 1.464757929864 120.64767186 201.84107719 C 16 9 7 1.532667030973 117.55227876 349.56850798 C 17 16 9 1.542080954467 116.22062738 29.71935566 C 18 17 16 1.526934849694 114.29949841 357.92283225 C 19 18 17 1.530583377179 110.38967122 191.95447597 H 1 2 3 1.094306994758 122.04040690 0.89839049 H 1 2 3 1.091049586074 121.22467962 180.62618389 H 2 1 3 1.095951892108 118.69991151 179.44086539 H 4 3 2 1.099214312945 110.18407401 302.29584282 H 4 3 2 1.100149199124 112.98792845 181.58851389 H 4 3 2 1.099017364642 110.48295385 60.99628378 H 5 3 2 1.100049629139 109.68134407 294.87852778 H 5 3 2 1.101917239708 108.84005540 50.22374754 H 6 5 3 1.102297014579 109.17909291 65.27231233 H 6 5 3 1.100622732797 109.07798893 181.71028650 H 8 7 6 1.098341910584 107.38124095 66.20841578 H 8 7 6 1.096932656542 113.40436745 185.59408551 H 8 7 6 1.098450576458 110.72637655 308.36195078 H 10 9 7 1.098101032499 110.58703004 330.49323323 H 10 9 7 1.112970710138 104.39050981 82.65883617 H 11 10 9 1.101469031626 107.60289974 66.77939344 H 11 10 9 1.097180881826 108.84425790 181.01824699 H 12 11 10 1.099740818167 110.16318310 268.87039796 H 12 11 10 1.099209794018 108.31751617 153.56741912 H 14 13 12 1.099200363053 111.99172066 180.69188659 H 14 13 12 1.099111925827 109.24291885 299.20344826 H 14 13 12 1.100945422316 112.92867228 58.17982020 H 15 13 12 1.098420664000 112.21600098 170.66200850 H 15 13 12 1.099377926098 108.92932374 51.95871129 H 15 13 12 1.100711008357 111.54959208 292.98302657 H 16 9 7 1.127205052617 95.20854911 102.74408042 H 17 16 9 1.095856279757 107.28304028 154.06091951 H 17 16 9 1.100247106482 107.38927112 266.32738634 H 18 17 16 1.098179294372 110.21555715 119.72069392 H 18 17 16 1.100184664615 109.79404271 235.86690170 H 19 18 17 1.104008319646 108.60017549 73.90592329 H 20 19 18 1.102512608091 108.16754853 301.99549932 H 20 19 18 1.103843793811 108.95567949 56.56775371 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515605804296 0.00000000 0.00000000 C 2 1 0 2.879705961377 124.67390831 0.00000000 C 3 2 1 2.903987490000 109.41421265 303.79827986 C 3 2 1 2.913310990452 109.10295079 65.56864828 C 5 3 2 2.887693668566 113.19971777 173.03635055 C 6 5 3 2.914175163640 113.01081206 304.11861530 C 7 6 5 2.962639672790 109.80384204 287.06465668 C 7 6 5 2.790118348968 113.74087057 173.98923033 C 9 7 6 2.779543504318 122.13081809 19.73342950 C 10 9 7 2.884611621932 113.03985823 203.44314086 C 11 10 9 2.891935221088 112.84020300 304.39478085 C 12 11 10 2.932069140230 114.46292008 31.01511730 C 13 12 11 2.905187966860 109.92559102 261.55476001 C 13 12 11 2.894494290030 108.91113916 142.84899591 C 9 7 6 2.767991339932 120.64767186 201.84107719 C 16 9 7 2.896320943030 117.55227876 349.56850798 C 17 16 9 2.914110680279 116.22062738 29.71935566 C 18 17 16 2.885488690262 114.29949841 357.92283225 C 19 18 17 2.892383408001 110.38967122 191.95447597 H 1 2 3 2.067940526527 122.04040690 0.89839049 H 1 2 3 2.061784916208 121.22467962 180.62618389 H 2 1 3 2.071048932036 118.69991151 179.44086539 H 4 3 2 2.077214013952 110.18407401 302.29584282 H 4 3 2 2.078980692796 112.98792845 181.58851389 H 4 3 2 2.076841835596 110.48295385 60.99628378 H 5 3 2 2.078792532794 109.68134407 294.87852778 H 5 3 2 2.082321805294 108.84005540 50.22374754 H 6 5 3 2.083039475793 109.17909291 65.27231233 H 6 5 3 2.079875541754 109.07798893 181.71028650 H 8 7 6 2.075565412412 107.38124095 66.20841578 H 8 7 6 2.072902308219 113.40436745 185.59408551 H 8 7 6 2.075770761154 110.72637655 308.36195078 H 10 9 7 2.075110218799 110.58703004 330.49323323 H 10 9 7 2.103209837237 104.39050981 82.65883617 H 11 10 9 2.081474814769 107.60289974 66.77939344 H 11 10 9 2.073371386025 108.84425790 181.01824699 H 12 11 10 2.078208964629 110.16318310 268.87039796 H 12 11 10 2.077205474418 108.31751617 153.56741912 H 14 13 12 2.077187652477 111.99172066 180.69188659 H 14 13 12 2.077020530340 109.24291885 299.20344826 H 14 13 12 2.080485336572 112.92867228 58.17982020 H 15 13 12 2.075714234800 112.21600098 170.66200850 H 15 13 12 2.077523198003 108.92932374 51.95871129 H 15 13 12 2.080042358387 111.54959208 292.98302657 H 16 9 7 2.130108846219 95.20854911 102.74408042 H 17 16 9 2.070868250879 107.28304028 154.06091951 H 17 16 9 2.079165710890 107.38927112 266.32738634 H 18 17 16 2.075258112305 110.21555715 119.72069392 H 18 17 16 2.079047712862 109.79404271 235.86690170 H 19 18 17 2.086273373702 108.60017549 73.90592329 H 20 19 18 2.083446888487 108.16754853 301.99549932 H 20 19 18 2.085962464932 108.95567949 56.56775371 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19246 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43767 la=0 lb=0: 6666 shell pairs la=1 lb=0: 7362 shell pairs la=1 lb=1: 2055 shell pairs la=2 lb=0: 1962 shell pairs la=2 lb=1: 1057 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1742.008864630348 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.443e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554374 Total number of batches ... 8687 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57742 Total number of batches ... 480 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124898 Total number of batches ... 998 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242919 Total number of batches ... 1922 Average number of points per batch ... 126 Average number of grid points per atom ... 4583 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7540316557717688 0.00e+00 2.29e-04 7.54e-03 3.44e-02 0.700 5.3 2 -780.7582622522261317 -4.23e-03 2.04e-04 6.89e-03 2.79e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7617364659433861 -3.47e-03 1.76e-04 6.28e-03 2.18e-02 0.700 2.4 4 -780.7644310944135668 -2.69e-03 4.59e-04 1.62e-02 1.61e-02 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7718713455817579 -7.44e-03 4.49e-05 1.46e-03 2.07e-03 2.6 *** Restarting incremental Fock matrix formation *** 6 -780.7719215763793272 -5.02e-05 3.39e-05 1.45e-03 5.48e-04 5.3 7 -780.7719418398235121 -2.03e-05 2.57e-05 1.19e-03 2.46e-04 3.5 8 -780.7719460513983449 -4.21e-06 8.08e-06 4.25e-04 3.65e-05 3.4 9 -780.7719463579248895 -3.07e-07 3.59e-06 1.65e-04 2.87e-05 3.0 10 -780.7719465268430667 -1.69e-07 7.37e-07 3.89e-05 4.33e-06 2.8 11 -780.7719465162911092 1.06e-08 2.96e-07 1.38e-05 2.44e-06 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.072 sec) Old exchange energy : -62.119745845 Eh New exchange energy : -62.119743269 Eh Exchange energy change after final integration : 0.000002575 Eh Total energy after final integration : -780.771943941 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77194394090679 Eh -21245.88471 eV Components: Nuclear Repulsion : 1742.00886463034817 Eh 47402.47110 eV Electronic Energy : -2522.78081114663928 Eh -68648.35589 eV One Electron Energy: -4493.12189157717421 Eh -122264.06245 eV Two Electron Energy: 1970.34108043053470 Eh 53615.70657 eV Virial components: Potential Energy : -1551.94177873516492 Eh -42230.48276 eV Kinetic Energy : 771.16983479425801 Eh 20984.59804 eV Virial Ratio : 2.01245135469959 DFT components: N(Alpha) : 76.000020211978 electrons N(Beta) : 76.000020211978 electrons N(Total) : 152.000040423956 electrons E(XC) : -58.010070140725 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0552e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3832e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9551e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0714e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4428e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8934e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 43.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1806, -0.0226, -0.0032) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771943940907 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.3 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000106795 0.000086439 -0.000056185 2 C : -0.000031952 -0.000345150 -0.000288014 3 C : -0.000015486 0.000078105 0.000107888 4 C : -0.000113450 0.000021662 0.000140802 5 C : 0.000035988 0.000007560 -0.000114229 6 C : -0.000034017 0.000487745 -0.000028024 7 C : -0.000367939 -0.002034584 -0.000219097 8 C : -0.000020015 -0.000104428 0.000004404 9 C : -0.000802440 0.002487998 0.001810724 10 C : -0.002171092 -0.000577927 -0.002805015 11 C : 0.000822513 -0.002369580 0.001039602 12 C : 0.000604389 0.000737383 -0.001260989 13 C : -0.000894084 0.000405780 0.000011661 14 C : -0.000568015 0.000169142 0.000119434 15 C : -0.000729141 0.000480578 0.000017870 16 C : 0.000786976 -0.001028951 0.000682130 17 C : 0.001803547 -0.000116295 0.001754350 18 C : 0.000327701 -0.000430446 -0.001449729 19 C : -0.000610166 0.000086350 -0.000264219 20 C : -0.000139044 -0.000181510 0.000122524 21 H : -0.000072887 0.000083661 0.000199159 22 H : 0.000034001 -0.000007656 0.000034009 23 H : 0.000173883 -0.000067110 0.000065943 24 H : 0.000066590 0.000029941 -0.000018312 25 H : 0.000002584 -0.000089464 0.000044145 26 H : 0.000171193 0.000014010 -0.000166333 27 H : -0.000023353 0.000047565 -0.000023770 28 H : -0.000039757 0.000030597 0.000117157 29 H : -0.000269928 0.000107287 0.000238010 30 H : 0.000145972 -0.000102178 -0.000117664 31 H : 0.000122979 0.000196816 -0.000030664 32 H : 0.000460282 -0.000011517 0.000002691 33 H : -0.000080726 -0.000063550 -0.000167251 34 H : 0.000518912 -0.000143325 0.000200930 35 H : -0.000168202 0.000558081 -0.000169410 36 H : 0.000175921 0.000358695 0.000478190 37 H : 0.000244916 0.000060590 -0.000150744 38 H : -0.000205465 -0.000091350 0.000264634 39 H : 0.000036339 0.000164053 -0.000015232 40 H : -0.000393122 0.000297267 0.000212171 41 H : 0.000030752 0.000089892 0.000102518 42 H : 0.000503985 0.000280704 0.000197388 43 H : -0.000239559 0.000228374 -0.000092808 44 H : 0.000005084 -0.000076832 -0.000187800 45 H : 0.000104972 -0.000176401 -0.000022355 46 H : 0.000224717 -0.000341484 -0.000023268 47 H : -0.000184170 0.000648776 -0.000570819 48 H : -0.000334534 -0.000166668 0.000173245 49 H : 0.000216705 0.000261570 0.000202239 50 H : 0.000854190 0.000045720 -0.000182466 51 H : -0.000133572 0.000006842 0.000044472 52 H : 0.000143233 0.000025741 -0.000082365 53 H : 0.000130589 -0.000058519 0.000118474 Difference to translation invariance: : 0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0000533202 0.0001800538 -0.0001791973 Norm of the Cartesian gradient ... 0.0075005926 RMS gradient ... 0.0005948357 MAX gradient ... 0.0028050149 ------- TIMINGS ------- Total SCF gradient time .... 21.458 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.160 sec ( 0.7%) RI-J Coulomb gradient .... 0.645 sec ( 3.0%) COSX gradient .... 15.265 sec ( 71.1%) XC gradient .... 5.387 sec ( 25.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1806, -0.0226, -0.0032) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.5 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.2 sec) => RI-J response operators ... done ( 1.9 sec) => Chain of spheres derivative integrals ... done ( 54.9 sec) => Chain of spheres response operator ... done ( 123.7 sec) => XC derivative integrals ... done ( 172.7 sec) => XC response operators ... done ( 80.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 443.0 sec geometrical perturbations done (443.0 sec) Property integrals calculated in 443.1 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.180555 -0.022629 -0.003221 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (conf4_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (conf4_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (conf4_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.4141e-01 ( 51.2 sec 0/159 done) ITERATION 1: ||err||_max = 3.9293e-02 ( 55.1 sec 0/159 done) ITERATION 2: ||err||_max = 1.6096e-02 ( 56.8 sec 0/159 done) ITERATION 3: ||err||_max = 4.7645e-03 ( 56.2 sec 0/159 done) ITERATION 4: ||err||_max = 1.7249e-03 ( 55.7 sec 11/159 done) ITERATION 5: ||err||_max = 7.1610e-04 ( 52.2 sec 74/159 done) ITERATION 6: ||err||_max = 2.4678e-04 ( 31.6 sec 138/159 done) ITERATION 7: ||err||_max = 1.0061e-04 ( 11.1 sec 158/159 done) ITERATION 8: ||err||_max = 2.6066e-05 ( 1.5 sec 159/159 done) CP-SCF equations solved in 371.5 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1475.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.180555 -0.022629 -0.003221 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 12.6 sec) => RI-J Hessian ... done ( 6.9 sec) => COSX Hessian ... done (231.5 sec) => XC-Hessian ... done ( 65.0 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -71.81 cm**-1 ***imaginary mode*** 7: 20.47 cm**-1 8: 58.47 cm**-1 9: 86.15 cm**-1 10: 111.70 cm**-1 11: 130.49 cm**-1 12: 145.09 cm**-1 13: 184.29 cm**-1 14: 200.65 cm**-1 15: 207.86 cm**-1 16: 213.80 cm**-1 17: 229.48 cm**-1 18: 239.01 cm**-1 19: 245.66 cm**-1 20: 259.25 cm**-1 21: 275.39 cm**-1 22: 288.48 cm**-1 23: 311.61 cm**-1 24: 322.63 cm**-1 25: 330.69 cm**-1 26: 358.06 cm**-1 27: 362.17 cm**-1 28: 378.42 cm**-1 29: 385.55 cm**-1 30: 398.40 cm**-1 31: 407.43 cm**-1 32: 439.64 cm**-1 33: 451.83 cm**-1 34: 467.21 cm**-1 35: 486.33 cm**-1 36: 495.23 cm**-1 37: 529.09 cm**-1 38: 545.58 cm**-1 39: 580.80 cm**-1 40: 622.66 cm**-1 41: 644.93 cm**-1 42: 676.06 cm**-1 43: 686.55 cm**-1 44: 748.38 cm**-1 45: 763.25 cm**-1 46: 802.79 cm**-1 47: 813.81 cm**-1 48: 823.91 cm**-1 49: 838.58 cm**-1 50: 855.49 cm**-1 51: 899.95 cm**-1 52: 901.34 cm**-1 53: 905.38 cm**-1 54: 923.32 cm**-1 55: 935.11 cm**-1 56: 949.27 cm**-1 57: 950.05 cm**-1 58: 971.79 cm**-1 59: 980.06 cm**-1 60: 980.64 cm**-1 61: 987.86 cm**-1 62: 991.58 cm**-1 63: 1000.86 cm**-1 64: 1012.30 cm**-1 65: 1022.19 cm**-1 66: 1026.44 cm**-1 67: 1038.49 cm**-1 68: 1041.90 cm**-1 69: 1054.22 cm**-1 70: 1075.37 cm**-1 71: 1077.13 cm**-1 72: 1096.37 cm**-1 73: 1110.10 cm**-1 74: 1123.09 cm**-1 75: 1140.44 cm**-1 76: 1164.23 cm**-1 77: 1169.75 cm**-1 78: 1180.14 cm**-1 79: 1191.80 cm**-1 80: 1198.10 cm**-1 81: 1202.42 cm**-1 82: 1205.39 cm**-1 83: 1242.36 cm**-1 84: 1248.25 cm**-1 85: 1260.02 cm**-1 86: 1265.57 cm**-1 87: 1276.25 cm**-1 88: 1279.42 cm**-1 89: 1288.98 cm**-1 90: 1303.34 cm**-1 91: 1307.46 cm**-1 92: 1312.52 cm**-1 93: 1332.02 cm**-1 94: 1348.81 cm**-1 95: 1353.75 cm**-1 96: 1358.84 cm**-1 97: 1361.38 cm**-1 98: 1369.89 cm**-1 99: 1373.80 cm**-1 100: 1374.50 cm**-1 101: 1380.46 cm**-1 102: 1382.45 cm**-1 103: 1393.76 cm**-1 104: 1396.60 cm**-1 105: 1406.76 cm**-1 106: 1412.61 cm**-1 107: 1427.29 cm**-1 108: 1431.28 cm**-1 109: 1438.23 cm**-1 110: 1444.53 cm**-1 111: 1449.21 cm**-1 112: 1452.32 cm**-1 113: 1456.24 cm**-1 114: 1463.03 cm**-1 115: 1467.17 cm**-1 116: 1469.13 cm**-1 117: 1472.17 cm**-1 118: 1475.87 cm**-1 119: 1476.96 cm**-1 120: 1478.52 cm**-1 121: 1483.19 cm**-1 122: 1485.54 cm**-1 123: 1488.21 cm**-1 124: 1493.28 cm**-1 125: 1748.59 cm**-1 126: 2854.96 cm**-1 127: 2994.12 cm**-1 128: 3047.32 cm**-1 129: 3054.31 cm**-1 130: 3060.44 cm**-1 131: 3062.18 cm**-1 132: 3064.44 cm**-1 133: 3067.45 cm**-1 134: 3073.58 cm**-1 135: 3078.53 cm**-1 136: 3080.54 cm**-1 137: 3087.32 cm**-1 138: 3087.70 cm**-1 139: 3099.85 cm**-1 140: 3105.05 cm**-1 141: 3121.21 cm**-1 142: 3131.52 cm**-1 143: 3138.64 cm**-1 144: 3141.83 cm**-1 145: 3145.71 cm**-1 146: 3153.08 cm**-1 147: 3153.22 cm**-1 148: 3155.26 cm**-1 149: 3156.48 cm**-1 150: 3161.26 cm**-1 151: 3161.67 cm**-1 152: 3164.90 cm**-1 153: 3164.94 cm**-1 154: 3167.76 cm**-1 155: 3172.58 cm**-1 156: 3177.41 cm**-1 157: 3190.81 cm**-1 158: 3269.87 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these 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0.160611 0.000056 139 0.382009 -0.012317 0.382905 0.098553 0.260847 0.000003 140 -0.304186 0.009796 -0.305100 -0.078470 -0.209086 -0.000025 141 -0.128253 0.004211 -0.161488 -0.042037 -0.078799 0.000185 142 0.011346 -0.000380 0.015268 0.004014 0.006221 -0.000026 143 -0.184252 0.006021 -0.233352 -0.060722 -0.110318 0.000184 144 -0.036418 0.001617 -0.032569 -0.009191 -0.017321 -0.000110 145 0.147266 -0.006778 0.130611 0.037423 0.069607 0.000289 146 -0.072310 0.003279 -0.064053 -0.018274 -0.034070 -0.000178 147 0.005599 -0.000176 0.005077 0.001377 0.002822 0.000019 148 -0.017526 0.000838 -0.016041 -0.004449 -0.008727 0.000135 149 -0.105769 0.005057 -0.096317 -0.026563 -0.052539 0.000857 150 -0.002786 -0.000347 -0.002754 0.000001 -0.001241 -0.000498 151 0.000455 0.000088 0.000530 -0.000186 0.000195 0.000029 152 -0.013990 0.001932 -0.013342 -0.002087 -0.005765 0.000676 153 -0.001528 0.001327 -0.001386 -0.000590 -0.000754 0.000970 154 0.004698 -0.003672 0.002596 0.008556 0.002235 0.001454 155 -0.001269 0.000141 -0.000881 -0.001509 -0.000555 -0.001186 156 0.000044 0.003015 -0.000372 0.000732 -0.000025 0.004090 157 -0.000151 0.000377 -0.000450 0.001060 -0.000064 0.000902 158 -0.003606 0.012834 -0.005071 0.000699 -0.001890 0.015550 156 157 158 0 0.000582 -0.000017 0.044259 1 0.000520 -0.000062 -0.053715 2 0.000249 -0.000049 -0.070434 3 -0.000398 0.000075 -0.002866 4 -0.001247 0.000288 -0.006295 5 -0.000998 0.000256 -0.004706 6 0.000009 0.000020 -0.000507 7 0.000035 0.000022 0.000014 8 0.000043 -0.000018 0.000187 9 0.000414 -0.000074 -0.000618 10 0.000396 0.000084 -0.000788 11 -0.000094 0.000033 -0.000056 12 0.000951 -0.000443 -0.000319 13 0.000593 -0.000222 -0.000250 14 0.002671 -0.001039 -0.000148 15 -0.000301 -0.000296 -0.000006 16 0.000979 0.000066 0.000048 17 -0.000644 -0.000423 -0.000017 18 -0.000384 -0.000006 0.000011 19 0.000511 0.000105 -0.000003 20 -0.000204 0.000233 -0.000008 21 -0.042631 0.079526 -0.000025 22 0.080182 0.047277 0.000002 23 0.023606 -0.013652 0.000006 24 -0.000202 0.000486 -0.000000 25 0.000173 0.000049 0.000005 26 0.000208 0.000013 0.000005 27 0.000212 -0.000311 0.000005 28 -0.000165 0.000242 -0.000001 29 0.000217 -0.000376 0.000004 30 -0.000051 -0.000014 -0.000001 31 0.000194 0.000028 0.000001 32 0.000005 -0.000067 0.000001 33 -0.000047 0.000029 -0.000002 34 0.000098 -0.000011 0.000000 35 -0.000075 0.000003 0.000000 36 -0.000061 0.000038 -0.000002 37 0.000053 -0.000055 0.000001 38 0.000022 0.000020 0.000000 39 0.000068 -0.000765 -0.000002 40 -0.000013 0.000507 -0.000003 41 -0.000044 0.000516 -0.000001 42 -0.000065 -0.000017 -0.000001 43 0.000035 0.000057 -0.000001 44 -0.000015 0.000030 -0.000002 45 0.000068 -0.000175 0.000000 46 0.000081 -0.000016 -0.000000 47 -0.000177 0.000274 -0.000008 48 -0.000171 -0.000259 -0.000002 49 -0.000115 -0.000496 -0.000002 50 -0.000071 0.000500 0.000001 51 0.000051 0.000168 0.000001 52 -0.000346 -0.000499 -0.000008 53 0.000586 0.002630 -0.000006 54 0.000140 0.000152 0.000003 55 -0.000223 -0.000162 0.000008 56 0.000524 0.000359 -0.000031 57 0.000256 -0.000149 -0.000006 58 -0.000291 0.000120 0.000008 59 0.001095 -0.000753 -0.000057 60 -0.001665 0.000105 0.113988 61 -0.006479 0.000453 0.414405 62 -0.005509 0.000396 0.347021 63 -0.003103 -0.000212 -0.613528 64 0.001275 0.000099 0.239872 65 0.002557 0.000163 0.494721 66 0.002761 -0.000635 0.012729 67 0.013487 -0.003338 0.058872 68 0.011462 -0.002836 0.049903 69 0.000784 0.000420 -0.001167 70 -0.001938 -0.001132 0.003179 71 0.000433 0.000330 -0.000873 72 -0.001805 0.000593 0.000797 73 0.000665 -0.000125 -0.000181 74 0.001532 -0.000538 -0.000080 75 -0.004269 -0.000071 0.007984 76 -0.003546 -0.000007 0.007093 77 -0.001068 -0.000052 0.002304 78 -0.009342 0.003909 0.002344 79 -0.008687 0.003470 0.003293 80 -0.002546 0.000945 0.001153 81 -0.005646 0.001925 0.000309 82 0.000531 0.000264 -0.000191 83 -0.031379 0.012591 0.001191 84 0.001175 -0.000284 -0.000008 85 -0.000330 -0.000634 0.000020 86 0.005191 0.000074 0.000153 87 0.002376 0.000470 -0.000048 88 -0.014337 -0.003426 -0.000081 89 0.004028 0.000281 0.000089 90 0.502012 -0.328851 0.000166 91 -0.198743 0.152677 -0.000101 92 -0.406249 0.273286 -0.000160 93 -0.121976 -0.686125 0.000165 94 -0.068293 -0.469648 0.000108 95 -0.021044 -0.153900 0.000044 96 0.134838 0.062629 -0.000013 97 -0.688052 -0.249412 -0.000026 98 0.144345 0.048149 0.000012 99 -0.001618 0.001401 -0.000054 100 -0.000735 0.000616 -0.000011 101 -0.000702 0.000427 -0.000004 102 0.000464 0.001621 -0.000017 103 -0.000941 -0.001969 0.000016 104 -0.001462 0.003946 -0.000025 105 0.000364 0.000333 0.000005 106 -0.000465 -0.000493 -0.000008 107 0.000818 0.000775 0.000010 108 0.000243 0.000005 0.000001 109 -0.001884 -0.000026 -0.000008 110 -0.000617 -0.000017 -0.000003 111 0.000860 -0.000145 0.000014 112 -0.000974 0.000168 -0.000014 113 0.000365 -0.000107 0.000008 114 -0.000288 -0.000078 0.000006 115 -0.000263 -0.000070 0.000006 116 0.000599 0.000091 -0.000009 117 0.000165 0.000459 -0.000004 118 0.000462 -0.005945 0.000019 119 0.000290 -0.005622 0.000017 120 -0.000575 0.007991 0.000018 121 0.000034 -0.002497 -0.000007 122 0.000144 -0.000716 -0.000001 123 0.000308 0.001350 0.000018 124 -0.000441 0.002403 0.000028 125 -0.000149 -0.000190 -0.000010 126 -0.000059 -0.000129 0.000001 127 0.000002 -0.000464 0.000013 128 -0.000045 -0.000482 0.000013 129 0.000937 0.000109 0.000008 130 -0.000326 -0.000107 -0.000002 131 -0.000209 -0.000014 -0.000003 132 0.000087 0.000028 -0.000000 133 -0.000297 0.000006 -0.000005 134 0.000528 0.000074 0.000005 135 0.000599 -0.000073 0.000014 136 0.000198 0.000512 0.000003 137 0.001435 -0.001696 0.000034 138 0.001195 0.004993 0.000016 139 0.001863 0.008418 0.000026 140 -0.001596 -0.006922 -0.000023 141 0.000922 -0.001557 0.000007 142 0.000004 0.001049 -0.000001 143 0.001055 -0.004435 0.000008 144 -0.000998 -0.002835 -0.000012 145 0.004867 0.012011 0.000070 146 -0.002579 -0.006699 -0.000039 147 -0.000080 0.001358 0.000017 148 -0.001675 -0.003810 0.000014 149 -0.004234 -0.027031 0.000098 150 -0.000036 -0.000498 0.000008 151 -0.000862 0.000180 -0.000013 152 -0.001177 -0.003500 0.000516 153 -0.000775 0.000250 0.000179 154 0.004016 -0.002072 0.000128 155 -0.000579 0.000385 -0.000121 156 -0.002636 0.002492 0.000369 157 0.001324 -0.001009 0.000096 158 -0.014219 0.009959 0.000912 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 20.47 0.000165 0.84 0.002520 ( 0.000178 -0.004632 0.049986) 8: 58.47 0.000024 0.12 0.000126 ( 0.004098 -0.009783 0.003685) 9: 86.15 0.000037 0.19 0.000134 ( 0.003648 0.001657 0.010878) 10: 111.70 0.000024 0.12 0.000067 (-0.006884 0.000261 0.004458) 11: 130.49 0.000018 0.09 0.000043 (-0.002125 0.004098 0.004616) 12: 145.09 0.000078 0.40 0.000169 (-0.005925 -0.010283 -0.005281) 13: 184.29 0.000096 0.49 0.000163 ( 0.012490 -0.000874 -0.002469) 14: 200.65 0.000246 1.24 0.000382 (-0.003341 0.004809 0.018653) 15: 207.86 0.000082 0.42 0.000123 (-0.010068 -0.004049 -0.002394) 16: 213.80 0.000154 0.78 0.000225 (-0.009363 0.003014 0.011322) 17: 229.48 0.000159 0.80 0.000216 ( 0.010788 0.004162 -0.009085) 18: 239.01 0.000166 0.84 0.000217 ( 0.005418 0.001393 -0.013633) 19: 245.66 0.000232 1.17 0.000295 ( 0.012432 -0.011734 -0.001557) 20: 259.25 0.000020 0.10 0.000025 (-0.000904 -0.003511 -0.003388) 21: 275.39 0.000079 0.40 0.000090 ( 0.002310 -0.008291 0.003950) 22: 288.48 0.000011 0.05 0.000011 (-0.002936 -0.001424 0.000905) 23: 311.61 0.000044 0.22 0.000044 (-0.004001 -0.004446 0.002839) 24: 322.63 0.000036 0.18 0.000035 ( 0.005550 -0.001566 0.001396) 25: 330.69 0.000403 2.04 0.000381 ( 0.015387 -0.011507 -0.003387) 26: 358.06 0.000011 0.05 0.000009 (-0.000051 0.002003 -0.002326) 27: 362.17 0.000169 0.85 0.000145 ( 0.005748 -0.010465 -0.001658) 28: 378.42 0.000031 0.15 0.000025 ( 0.000943 0.000181 -0.004924) 29: 385.55 0.001443 7.29 0.001168 (-0.031964 0.005539 0.010754) 30: 398.40 0.000134 0.68 0.000105 (-0.008155 0.001706 0.005941) 31: 407.43 0.000057 0.29 0.000043 (-0.006013 0.000793 0.002590) 32: 439.64 0.000223 1.13 0.000158 (-0.007674 0.009196 -0.003853) 33: 451.83 0.000295 1.49 0.000204 (-0.006300 -0.012709 0.001526) 34: 467.21 0.000079 0.40 0.000053 ( 0.000861 0.007056 -0.001564) 35: 486.33 0.000384 1.94 0.000246 ( 0.013106 0.003412 -0.007935) 36: 495.23 0.000265 1.34 0.000167 (-0.003677 0.012233 -0.002015) 37: 529.09 0.000324 1.64 0.000191 ( 0.010768 -0.006592 -0.005620) 38: 545.58 0.002860 14.45 0.001636 (-0.038428 -0.000548 0.012607) 39: 580.80 0.000132 0.67 0.000071 ( 0.008027 -0.002037 -0.001552) 40: 622.66 0.000888 4.49 0.000445 (-0.020596 -0.001937 0.004120) 41: 644.93 0.001175 5.94 0.000569 ( 0.016232 0.004503 -0.016879) 42: 676.06 0.002185 11.04 0.001008 (-0.011436 0.019382 -0.022404) 43: 686.55 0.000221 1.11 0.000100 (-0.009154 0.003818 -0.001373) 44: 748.38 0.000619 3.13 0.000258 ( 0.008975 -0.008831 0.009970) 45: 763.25 0.000116 0.59 0.000047 (-0.002048 -0.005877 0.002935) 46: 802.79 0.000182 0.92 0.000071 (-0.007854 0.002123 -0.002131) 47: 813.81 0.000974 4.92 0.000374 ( 0.001332 -0.018289 0.006115) 48: 823.91 0.000193 0.98 0.000073 ( 0.004593 0.007029 0.001635) 49: 838.58 0.002081 10.52 0.000774 ( 0.023014 -0.006563 -0.014204) 50: 855.49 0.008440 42.65 0.003079 ( 0.045476 0.004430 -0.031482) 51: 899.95 0.001468 7.42 0.000509 ( 0.017754 -0.007124 -0.011960) 52: 901.34 0.000564 2.85 0.000195 ( 0.006590 0.001475 -0.012240) 53: 905.38 0.000600 3.03 0.000207 (-0.007336 -0.008991 -0.008489) 54: 923.32 0.001429 7.22 0.000483 ( 0.020884 0.003748 -0.005735) 55: 935.11 0.001533 7.75 0.000512 (-0.017904 0.013471 0.003105) 56: 949.27 0.000339 1.71 0.000111 ( 0.002519 -0.010203 -0.001010) 57: 950.05 0.000194 0.98 0.000064 ( 0.002306 0.003266 -0.006920) 58: 971.79 0.003707 18.73 0.001190 (-0.027034 0.010760 0.018538) 59: 980.06 0.002250 11.37 0.000716 (-0.006410 0.015927 -0.020534) 60: 980.64 0.005058 25.56 0.001610 ( 0.017097 -0.027998 0.023097) 61: 987.86 0.000047 0.24 0.000015 (-0.003063 -0.001678 0.001624) 62: 991.58 0.000683 3.45 0.000215 (-0.006790 0.000891 0.012965) 63: 1000.86 0.000314 1.59 0.000098 (-0.008116 -0.004336 0.003643) 64: 1012.30 0.000571 2.89 0.000176 (-0.002021 -0.011722 0.005881) 65: 1022.19 0.001165 5.89 0.000356 (-0.010902 0.010972 -0.010786) 66: 1026.44 0.000598 3.02 0.000182 (-0.011365 -0.004676 0.005534) 67: 1038.49 0.004517 22.83 0.001357 ( 0.029620 0.016875 -0.013974) 68: 1041.90 0.002360 11.93 0.000707 ( 0.009888 -0.023924 -0.006055) 69: 1054.22 0.000639 3.23 0.000189 ( 0.011323 0.006878 -0.003711) 70: 1075.37 0.005542 28.01 0.001608 ( 0.038516 0.003662 -0.010557) 71: 1077.13 0.003215 16.25 0.000932 ( 0.026615 0.005816 -0.013761) 72: 1096.37 0.002341 11.83 0.000666 ( 0.023858 0.001308 -0.009760) 73: 1110.10 0.000403 2.04 0.000113 (-0.008536 0.002403 0.005888) 74: 1123.09 0.000929 4.70 0.000258 ( 0.014794 0.001498 -0.006094) 75: 1140.44 0.003957 20.00 0.001083 ( 0.028694 -0.004939 -0.015327) 76: 1164.23 0.000499 2.52 0.000134 ( 0.006670 -0.008461 -0.004211) 77: 1169.75 0.001378 6.96 0.000368 ( 0.018695 -0.003335 0.002654) 78: 1180.14 0.000701 3.54 0.000185 (-0.010329 0.008849 0.000651) 79: 1191.80 0.001612 8.15 0.000422 (-0.019349 -0.006063 -0.003329) 80: 1198.10 0.000132 0.67 0.000034 (-0.005537 -0.000195 0.001912) 81: 1202.42 0.002502 12.65 0.000649 ( 0.022748 -0.003350 -0.010987) 82: 1205.39 0.000536 2.71 0.000139 ( 0.002731 -0.002539 -0.011173) 83: 1242.36 0.000857 4.33 0.000215 ( 0.010757 0.008871 -0.004556) 84: 1248.25 0.000299 1.51 0.000075 ( 0.005701 0.003123 -0.005710) 85: 1260.02 0.001018 5.14 0.000252 ( 0.015635 -0.002626 0.000862) 86: 1265.57 0.000865 4.37 0.000213 ( 0.007852 0.010339 -0.006685) 87: 1276.25 0.000027 0.14 0.000007 ( 0.000573 -0.002421 -0.000610) 88: 1279.42 0.000823 4.16 0.000201 (-0.007349 0.009788 0.007138) 89: 1288.98 0.000354 1.79 0.000086 (-0.005136 0.004676 0.006112) 90: 1303.34 0.000878 4.44 0.000210 ( 0.008573 -0.007591 0.008892) 91: 1307.46 0.000631 3.19 0.000151 ( 0.009874 -0.004184 -0.005968) 92: 1312.52 0.001131 5.71 0.000269 ( 0.015964 -0.003194 -0.001933) 93: 1332.02 0.000497 2.51 0.000116 (-0.003948 0.008952 0.004545) 94: 1348.81 0.002540 12.84 0.000588 (-0.021240 0.007008 0.009352) 95: 1353.75 0.000066 0.33 0.000015 (-0.000161 0.003718 -0.001126) 96: 1358.84 0.004040 20.42 0.000928 ( 0.011801 0.027405 0.006129) 97: 1361.38 0.001156 5.84 0.000265 (-0.010166 0.007631 -0.010167) 98: 1369.89 0.002403 12.14 0.000547 (-0.014406 0.015667 0.009715) 99: 1373.80 0.000758 3.83 0.000172 ( 0.004812 -0.012033 0.002079) 100: 1374.50 0.001004 5.07 0.000228 ( 0.006297 0.007561 -0.011449) 101: 1380.46 0.000183 0.92 0.000041 (-0.001865 -0.005990 -0.001414) 102: 1382.45 0.000926 4.68 0.000209 (-0.009843 0.010557 -0.000788) 103: 1393.76 0.005034 25.44 0.001127 ( 0.006734 0.024336 -0.022123) 104: 1396.60 0.001617 8.17 0.000361 ( 0.000356 0.002777 -0.018803) 105: 1406.76 0.000858 4.34 0.000190 (-0.013245 0.000640 -0.003807) 106: 1412.61 0.002644 13.36 0.000584 (-0.020713 0.005718 -0.011063) 107: 1427.29 0.002960 14.96 0.000647 ( 0.024272 0.004706 0.005994) 108: 1431.28 0.010038 50.73 0.002189 ( 0.009980 -0.041947 -0.018149) 109: 1438.23 0.004264 21.55 0.000925 ( 0.018443 0.014526 -0.019339) 110: 1444.53 0.001347 6.81 0.000291 ( 0.001997 0.015882 0.005904) 111: 1449.21 0.002278 11.51 0.000491 ( 0.019655 -0.007021 -0.007416) 112: 1452.32 0.000193 0.97 0.000041 ( 0.000466 -0.006265 -0.001389) 113: 1456.24 0.000532 2.69 0.000114 (-0.009892 0.002464 0.003163) 114: 1463.03 0.001753 8.86 0.000374 ( 0.007058 0.013500 0.011911) 115: 1467.17 0.001044 5.27 0.000222 ( 0.012333 -0.007524 -0.003648) 116: 1469.13 0.001348 6.81 0.000286 (-0.003362 -0.012650 0.010723) 117: 1472.17 0.001385 7.00 0.000294 ( 0.007786 -0.008604 -0.012611) 118: 1475.87 0.001478 7.47 0.000313 ( 0.009611 0.014120 0.004568) 119: 1476.96 0.004546 22.98 0.000961 ( 0.019386 -0.011385 -0.021334) 120: 1478.52 0.000068 0.35 0.000014 (-0.000460 -0.002440 -0.002874) 121: 1483.19 0.004798 24.25 0.001009 (-0.014322 0.013668 0.024850) 122: 1485.54 0.002130 10.76 0.000447 (-0.011989 -0.004273 -0.016893) 123: 1488.21 0.004551 23.00 0.000954 (-0.029396 -0.008297 -0.004616) 124: 1493.28 0.001942 9.81 0.000406 ( 0.016130 0.007826 -0.009184) 125: 1748.59 0.000669 3.38 0.000119 ( 0.010096 0.003740 -0.001866) 126: 2854.96 0.006980 35.27 0.000763 ( 0.018444 0.017704 -0.010457) 127: 2994.12 0.006152 31.09 0.000641 ( 0.010475 -0.022714 -0.003940) 128: 3047.32 0.000905 4.57 0.000093 (-0.001726 0.008512 0.004155) 129: 3054.31 0.002092 10.57 0.000214 (-0.005645 -0.006117 -0.012017) 130: 3060.44 0.001744 8.81 0.000178 ( 0.006304 0.009694 -0.006640) 131: 3062.18 0.000957 4.83 0.000097 (-0.001696 0.008914 -0.003895) 132: 3064.44 0.001116 5.64 0.000114 (-0.004584 -0.001679 0.009479) 133: 3067.45 0.004836 24.44 0.000492 (-0.007011 0.007247 0.019757) 134: 3073.58 0.001306 6.60 0.000133 (-0.004849 -0.004212 0.009556) 135: 3078.53 0.000834 4.21 0.000085 (-0.005156 0.004926 -0.005803) 136: 3080.54 0.001252 6.33 0.000127 ( 0.007617 -0.000192 0.008295) 137: 3087.32 0.001095 5.54 0.000111 ( 0.002450 -0.008032 -0.006342) 138: 3087.70 0.003018 15.25 0.000305 (-0.013505 0.006318 0.009096) 139: 3099.85 0.000866 4.38 0.000087 (-0.007557 -0.001833 -0.005167) 140: 3105.05 0.002077 10.50 0.000209 (-0.004356 0.007958 -0.011245) 141: 3121.21 0.001590 8.04 0.000159 ( 0.003072 -0.010755 0.005822) 142: 3131.52 0.002095 10.59 0.000209 (-0.010477 -0.001463 -0.009843) 143: 3138.64 0.000705 3.56 0.000070 ( 0.002059 -0.002634 0.007679) 144: 3141.83 0.000706 3.57 0.000070 (-0.005136 0.004430 -0.004914) 145: 3145.71 0.000409 2.07 0.000041 ( 0.005468 -0.000179 0.003261) 146: 3153.08 0.003550 17.94 0.000351 ( 0.015116 0.010356 -0.003949) 147: 3153.22 0.004286 21.66 0.000424 (-0.016965 0.007620 0.008850) 148: 3155.26 0.001206 6.09 0.000119 ( 0.008464 -0.001923 0.006626) 149: 3156.48 0.000373 1.88 0.000037 ( 0.000608 -0.005965 -0.000946) 150: 3161.26 0.000515 2.60 0.000051 ( 0.003220 -0.005561 0.003083) 151: 3161.67 0.000626 3.16 0.000062 ( 0.002435 -0.002389 -0.007082) 152: 3164.90 0.001632 8.25 0.000161 (-0.004441 0.007033 0.009577) 153: 3164.94 0.001132 5.72 0.000112 (-0.004787 -0.009419 -0.000009) 154: 3167.76 0.001344 6.79 0.000132 ( 0.000714 -0.008626 -0.007582) 155: 3172.58 0.000221 1.12 0.000022 ( 0.002590 -0.001988 -0.003329) 156: 3177.41 0.000531 2.68 0.000052 ( 0.003482 0.003660 -0.005161) 157: 3190.81 0.000508 2.56 0.000050 ( 0.000998 0.004676 0.005175) 158: 3269.87 0.000200 1.01 0.000019 ( 0.001043 -0.002885 -0.003108) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 20.47 E(vib) ... 0.56 freq. 58.47 E(vib) ... 0.51 freq. 86.15 E(vib) ... 0.48 freq. 111.70 E(vib) ... 0.45 freq. 130.49 E(vib) ... 0.43 freq. 145.09 E(vib) ... 0.41 freq. 184.29 E(vib) ... 0.37 freq. 200.65 E(vib) ... 0.35 freq. 207.86 E(vib) ... 0.34 freq. 213.80 E(vib) ... 0.34 freq. 229.48 E(vib) ... 0.32 freq. 239.01 E(vib) ... 0.32 freq. 245.66 E(vib) ... 0.31 freq. 259.25 E(vib) ... 0.30 freq. 275.39 E(vib) ... 0.28 freq. 288.48 E(vib) ... 0.27 freq. 311.61 E(vib) ... 0.25 freq. 322.63 E(vib) ... 0.25 freq. 330.69 E(vib) ... 0.24 freq. 358.06 E(vib) ... 0.22 freq. 362.17 E(vib) ... 0.22 freq. 378.42 E(vib) ... 0.21 freq. 385.55 E(vib) ... 0.20 freq. 398.40 E(vib) ... 0.20 freq. 407.43 E(vib) ... 0.19 freq. 439.64 E(vib) ... 0.17 freq. 451.83 E(vib) ... 0.16 freq. 467.21 E(vib) ... 0.16 freq. 486.33 E(vib) ... 0.15 freq. 495.23 E(vib) ... 0.14 freq. 529.09 E(vib) ... 0.13 freq. 545.58 E(vib) ... 0.12 freq. 580.80 E(vib) ... 0.11 freq. 622.66 E(vib) ... 0.09 freq. 644.93 E(vib) ... 0.09 freq. 676.06 E(vib) ... 0.08 freq. 686.55 E(vib) ... 0.07 freq. 748.38 E(vib) ... 0.06 freq. 763.25 E(vib) ... 0.06 freq. 802.79 E(vib) ... 0.05 freq. 813.81 E(vib) ... 0.05 freq. 823.91 E(vib) ... 0.05 freq. 838.58 E(vib) ... 0.04 freq. 855.49 E(vib) ... 0.04 freq. 899.95 E(vib) ... 0.03 freq. 901.34 E(vib) ... 0.03 freq. 905.38 E(vib) ... 0.03 freq. 923.32 E(vib) ... 0.03 freq. 935.11 E(vib) ... 0.03 freq. 949.27 E(vib) ... 0.03 freq. 950.05 E(vib) ... 0.03 freq. 971.79 E(vib) ... 0.03 freq. 980.06 E(vib) ... 0.02 freq. 980.64 E(vib) ... 0.02 freq. 987.86 E(vib) ... 0.02 freq. 991.58 E(vib) ... 0.02 freq. 1000.86 E(vib) ... 0.02 freq. 1012.30 E(vib) ... 0.02 freq. 1022.19 E(vib) ... 0.02 freq. 1026.44 E(vib) ... 0.02 freq. 1038.49 E(vib) ... 0.02 freq. 1041.90 E(vib) ... 0.02 freq. 1054.22 E(vib) ... 0.02 freq. 1075.37 E(vib) ... 0.02 freq. 1077.13 E(vib) ... 0.02 freq. 1096.37 E(vib) ... 0.02 freq. 1110.10 E(vib) ... 0.02 freq. 1123.09 E(vib) ... 0.01 freq. 1140.44 E(vib) ... 0.01 freq. 1164.23 E(vib) ... 0.01 freq. 1169.75 E(vib) ... 0.01 freq. 1180.14 E(vib) ... 0.01 freq. 1191.80 E(vib) ... 0.01 freq. 1198.10 E(vib) ... 0.01 freq. 1202.42 E(vib) ... 0.01 freq. 1205.39 E(vib) ... 0.01 freq. 1242.36 E(vib) ... 0.01 freq. 1248.25 E(vib) ... 0.01 freq. 1260.02 E(vib) ... 0.01 freq. 1265.57 E(vib) ... 0.01 freq. 1276.25 E(vib) ... 0.01 freq. 1279.42 E(vib) ... 0.01 freq. 1288.98 E(vib) ... 0.01 freq. 1303.34 E(vib) ... 0.01 freq. 1307.46 E(vib) ... 0.01 freq. 1312.52 E(vib) ... 0.01 freq. 1332.02 E(vib) ... 0.01 freq. 1348.81 E(vib) ... 0.01 freq. 1353.75 E(vib) ... 0.01 freq. 1358.84 E(vib) ... 0.01 freq. 1361.38 E(vib) ... 0.01 freq. 1369.89 E(vib) ... 0.01 freq. 1373.80 E(vib) ... 0.01 freq. 1374.50 E(vib) ... 0.01 freq. 1380.46 E(vib) ... 0.01 freq. 1382.45 E(vib) ... 0.01 freq. 1393.76 E(vib) ... 0.00 freq. 1396.60 E(vib) ... 0.00 freq. 1406.76 E(vib) ... 0.00 freq. 1412.61 E(vib) ... 0.00 freq. 1427.29 E(vib) ... 0.00 freq. 1431.28 E(vib) ... 0.00 freq. 1438.23 E(vib) ... 0.00 freq. 1444.53 E(vib) ... 0.00 freq. 1449.21 E(vib) ... 0.00 freq. 1452.32 E(vib) ... 0.00 freq. 1456.24 E(vib) ... 0.00 freq. 1463.03 E(vib) ... 0.00 freq. 1467.17 E(vib) ... 0.00 freq. 1469.13 E(vib) ... 0.00 freq. 1472.17 E(vib) ... 0.00 freq. 1475.87 E(vib) ... 0.00 freq. 1476.96 E(vib) ... 0.00 freq. 1478.52 E(vib) ... 0.00 freq. 1483.19 E(vib) ... 0.00 freq. 1485.54 E(vib) ... 0.00 freq. 1488.21 E(vib) ... 0.00 freq. 1493.28 E(vib) ... 0.00 freq. 1748.59 E(vib) ... 0.00 freq. 2854.96 E(vib) ... 0.00 freq. 2994.12 E(vib) ... 0.00 freq. 3047.32 E(vib) ... 0.00 freq. 3054.31 E(vib) ... 0.00 freq. 3060.44 E(vib) ... 0.00 freq. 3062.18 E(vib) ... 0.00 freq. 3064.44 E(vib) ... 0.00 freq. 3067.45 E(vib) ... 0.00 freq. 3073.58 E(vib) ... 0.00 freq. 3078.53 E(vib) ... 0.00 freq. 3080.54 E(vib) ... 0.00 freq. 3087.32 E(vib) ... 0.00 freq. 3087.70 E(vib) ... 0.00 freq. 3099.85 E(vib) ... 0.00 freq. 3105.05 E(vib) ... 0.00 freq. 3121.21 E(vib) ... 0.00 freq. 3131.52 E(vib) ... 0.00 freq. 3138.64 E(vib) ... 0.00 freq. 3141.83 E(vib) ... 0.00 freq. 3145.71 E(vib) ... 0.00 freq. 3153.08 E(vib) ... 0.00 freq. 3153.22 E(vib) ... 0.00 freq. 3155.26 E(vib) ... 0.00 freq. 3156.48 E(vib) ... 0.00 freq. 3161.26 E(vib) ... 0.00 freq. 3161.67 E(vib) ... 0.00 freq. 3164.90 E(vib) ... 0.00 freq. 3164.94 E(vib) ... 0.00 freq. 3167.76 E(vib) ... 0.00 freq. 3172.58 E(vib) ... 0.00 freq. 3177.41 E(vib) ... 0.00 freq. 3190.81 E(vib) ... 0.00 freq. 3269.87 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77194394 Eh Zero point energy ... 0.48936601 Eh 307.08 kcal/mol Thermal vibrational correction ... 0.01704441 Eh 10.70 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26270098 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01987695 Eh 12.47 kcal/mol Non-thermal (ZPE) correction 0.48936601 Eh 307.08 kcal/mol ----------------------------------------------------------------------- Total correction 0.50924296 Eh 319.55 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26270098 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26175677 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: 0.026795 0.006502 0.006017 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02867747 Eh 18.00 kcal/mol Rotational entropy ... 0.01601072 Eh 10.05 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06498430 Eh 40.78 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01601072 Eh 10.05 kcal/mol| | sn= 2 | S(rot)= 0.01535627 Eh 9.64 kcal/mol| | sn= 3 | S(rot)= 0.01497343 Eh 9.40 kcal/mol| | sn= 4 | S(rot)= 0.01470181 Eh 9.23 kcal/mol| | sn= 5 | S(rot)= 0.01449112 Eh 9.09 kcal/mol| | sn= 6 | S(rot)= 0.01431898 Eh 8.99 kcal/mol| | sn= 7 | S(rot)= 0.01417343 Eh 8.89 kcal/mol| | sn= 8 | S(rot)= 0.01404735 Eh 8.81 kcal/mol| | sn= 9 | S(rot)= 0.01393614 Eh 8.75 kcal/mol| | sn=10 | S(rot)= 0.01383666 Eh 8.68 kcal/mol| | sn=11 | S(rot)= 0.01374667 Eh 8.63 kcal/mol| | sn=12 | S(rot)= 0.01366452 Eh 8.57 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01015356 Eh 6.37 kcal/mol| | Cinfv | S(rot)= 0.01080801 Eh 6.78 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26175677 Eh Total entropy correction ... -0.06498430 Eh -40.78 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32674108 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44520286 Eh 279.37 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.2 MB Actual Hessian File stored as conf4_tsopt.002.hess ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.771943941 Eh Current gradient norm .... 0.007500593 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: conf4_tsopt.hess The file is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.001586458 0.000529522 0.001366796 0.001853697 0.002654844 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00158646 and components: 1. -0.00012493 2. 0.00164852 3. 0.00551229 4. -0.00391564 5. -0.00035660 6. -0.00034551 7. 0.00047974 8. -0.00040415 9. 0.00027925 10. 0.00021846 11. -0.00004259 12. 0.00011759 13. 0.00009112 14. 0.00008943 15. -0.00011350 16. -0.00060197 17. 0.00018930 18. -0.00017897 19. -0.00017214 20. -0.00158884 21. -0.00061831 22. -0.00144953 23. 0.00209890 24. -0.00007466 25. -0.00042887 26. 0.00080238 27. 0.00144742 28. 0.00117073 29. -0.00076149 30. -0.00100373 31. 0.00017763 32. -0.00017426 33. 0.00008019 34. 0.00015329 35. -0.00004957 36. -0.00013787 37. -0.00016303 38. -0.00005343 39. 0.00000644 40. -0.00000021 41. -0.00001828 42. -0.00002062 43. -0.00001428 44. 0.00000128 45. -0.00000756 46. -0.00001462 47. 0.00001322 48. 0.00031315 49. 0.00002065 50. -0.00003871 51. 0.00000488 52. 0.00000574 53. 0.00033960 54. 0.00025391 55. 0.00008031 56. -0.00579004 57. 0.00038803 58. 0.00537199 59. -0.01367189 60. 0.00803591 61. 0.00613701 62. 0.00054144 63. 0.02549559 64. 0.00558377 65. 0.00005349 66. -0.00102227 67. -0.02965234 68. -0.00201963 69. 0.00698359 70. 0.00098929 71. -0.01568796 72. -0.00449966 73. 0.01423420 74. 0.00127859 75. 0.00126317 76. -0.00993941 77. 0.01094670 78. -0.00062986 79. -0.00267212 80. 0.00228176 81. -0.00024912 82. -0.00152968 83. 0.00006553 84. -0.00002023 85. -0.00050562 86. 0.00257903 87. -0.00016328 88. -0.00173540 89. -0.00192180 90. 0.00033932 91. 0.00094705 92. 0.00025136 93. 0.00037350 94. 0.00008483 95. -0.00021382 96. -0.00069655 97. 0.00020471 98. -0.00024549 99. 0.00006999 100. 0.00018315 101. -0.00059612 102. -0.00090089 103. 0.00097473 104. 0.00054872 105. -0.00021838 106. 0.00034882 107. -0.00017841 108. 0.00009359 109. -0.00006733 110. -0.00027935 111. 0.00028284 112. 0.00016530 113. 0.00015030 114. -0.00002017 115. 0.00002375 116. 0.00007644 117. -0.00011700 118. -0.00012557 119. -0.00024323 120. -0.00007624 121. 0.00018317 122. -0.00011214 123. 0.00029460 124. -0.00005140 125. -0.00012747 126. 0.00004539 127. 0.00010134 128. -0.00005578 129. 0.00003304 130. -0.00000254 131. -0.00001186 132. 0.00001277 133. -0.00008509 134. -0.00005657 135. 0.00004302 136. 0.00009475 137. -0.00045601 138. -0.00002537 139. -0.00020619 140. 0.00080837 141. -0.00129054 142. 0.00103447 143. 0.00061972 144. 0.00000307 145. -0.00027302 146. -0.00041465 147. 0.00008707 148. -0.00008813 149. 0.00014149 150. -0.00046740 151. 0.00002018 152. 0.00028127 153. -0.00011680 154. 0.00014054 155. 0.00068069 156. -0.00160953 157. 0.00103443 158. -0.00056232 159. 0.00061490 160. -0.00026731 161. 0.00019735 162. 0.00396994 163. 0.00021362 164. -0.00214795 165. -0.00206000 166. -0.00010495 167. 0.00857606 168. -0.05509920 169. -0.04731649 170. 0.01635876 171. -0.42177396 172. -0.41992644 173. -0.48424467 174. -0.48239715 175. -0.40814462 176. -0.01690864 177. -0.00011286 178. -0.01278370 179. -0.01404675 180. 0.00274903 181. -0.00992182 182. -0.00447049 183. -0.01172803 184. 0.00813054 185. -0.00645921 186. 0.01339935 187. 0.00079832 188. -0.00458503 189. -0.00803074 190. -0.00162487 191. -0.00538837 192. -0.00883409 193. -0.00242822 194. 0.00116397 195. 0.00490048 196. 0.00331899 197. 0.00094213 198. 0.00274546 199. 0.00252363 200. -0.00035813 201. -0.00013953 202. 0.00201098 203. 0.00013394 204. 0.00151890 205. 0.00035254 206. 0.00549574 207. 0.00561260 208. 0.00582846 209. 0.00575382 210. 0.00587068 211. 0.00468533 212. 0.00338068 213. 0.00313295 214. 0.00386144 215. 0.00361371 216. -0.00093395 217. -0.00112860 218. -0.00178393 219. -0.00148635 220. -0.00142619 221. -0.00129170 222. -0.00062230 223. -0.00037341 224. -0.00008209 225. -0.00076425 226. -0.00051537 227. -0.00022404 228. -0.00004324 229. -0.00019120 230. -0.00001267 231. 0.00006238 232. 0.00021034 233. -0.00026625 234. 0.00067864 235. 0.00055327 236. 0.00092346 237. 0.00072806 238. 0.00060269 239. 0.00097288 240. 0.00002673 241. -0.00003308 242. -0.00029578 243. 0.00004277 244. -0.00001705 245. -0.00027974 246. 0.00140050 247. 0.00142208 248. 0.00140382 249. 0.00205709 250. 0.00207867 251. 0.00206040 252. -0.00435382 253. -0.00355797 254. -0.00332098 255. -0.00405661 256. -0.00381962 257. 0.00085414 258. 0.00025494 259. -0.00087230 260. 0.00036816 261. -0.00023104 262. -0.00135828 263. 0.00252222 264. 0.00241613 265. 0.00284099 266. 0.00214194 267. 0.00203586 268. 0.00246071 269. -0.00040980 270. -0.00033797 271. -0.00018175 272. 0.00021806 273. 0.00028989 274. 0.00044611 275. -0.00291623 276. -0.00196462 277. -0.00183048 278. -0.00404910 279. -0.00309750 280. -0.00296335 281. -0.00164924 282. -0.00228687 283. -0.00344727 284. 0.00278188 285. 0.00214425 286. 0.00098385 287. 0.00414133 288. 0.00825263 289. -0.02554303 290. -0.00037959 291. 0.00373170 292. -0.03006395 Lambda that maximizes along the TS mode: 0.00001254 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00060899 step = 0.00060899 In cycle 2: lambdaN = -0.00091439 step = 0.00030540 In cycle 3: lambdaN = -0.00093008 step = 0.00001569 In cycle 4: lambdaN = -0.00093010 step = 0.00000003 In cycle 5: lambdaN = -0.00093010 step = 0.00000000 Lambda that minimizes along all other modes: -0.00093010 Calculated stepsize too large ( 0.4847 > 0.4667). Scaled with 0.9628. The final length of the internal step .... 0.4667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0273096010 Transforming coordinates: Iter 0: RMS(Cart)= 0.1267954404 RMS(Int)= 0.5181384054 Iter 5: RMS(Cart)= 0.0000008470 RMS(Int)= 0.0000004646 done Storing new coordinates .... done The predicted energy change is .... -0.000555999 Previously predicted energy change .... -0.001104478 Actually observed energy change .... -0.000375340 Ratio of predicted to observed change .... 0.339834761 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003753400 0.0000050000 NO RMS gradient 0.0004572638 0.0001000000 NO MAX gradient 0.0026920305 0.0003000000 NO RMS step 0.0273096010 0.0020000000 NO MAX step 0.1452813670 0.0040000000 NO ........................................................ Max(Bonds) 0.0056 Max(Angles) 1.70 Max(Dihed) 8.32 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000051 -0.0000 1.3312 2. B(C 2,C 1) 1.5239 0.000085 -0.0003 1.5236 3. B(C 3,C 2) 1.5367 0.000037 0.0002 1.5369 4. B(C 4,C 2) 1.5417 0.000186 0.0004 1.5420 5. B(C 5,C 4) 1.5281 0.000019 -0.0001 1.5280 6. B(C 6,C 5) 1.5421 0.000085 -0.0025 1.5396 7. B(C 7,C 6) 1.5678 0.000022 -0.0021 1.5657 8. B(C 8,C 6) 1.4765 0.000630 -0.0011 1.4753 9. B(C 9,C 8) 1.4709 -0.001733 -0.0002 1.4706 10. B(C 10,C 9) 1.5265 -0.000221 -0.0056 1.5208 11. B(C 11,C 10) 1.5303 -0.000810 0.0010 1.5314 12. B(C 12,C 11) 1.5516 -0.000606 0.0001 1.5517 13. B(C 13,C 12) 1.5374 -0.000144 -0.0008 1.5366 14. B(C 14,C 12) 1.5317 0.000155 -0.0004 1.5313 15. B(C 15,C 8) 1.4648 -0.000311 -0.0007 1.4640 16. B(C 15,C 12) 1.5756 0.002692 0.0038 1.5794 17. B(C 16,C 15) 1.5327 0.000471 -0.0016 1.5311 18. B(C 17,C 16) 1.5421 0.001096 -0.0004 1.5417 19. B(C 18,C 17) 1.5269 -0.000932 0.0014 1.5284 20. B(C 18,C 6) 1.5586 -0.000369 0.0041 1.5627 21. B(C 19,C 18) 1.5306 0.000160 0.0004 1.5310 22. B(C 19,C 2) 1.5368 0.000132 0.0001 1.5369 23. B(H 20,C 0) 1.0943 0.000175 -0.0001 1.0942 24. B(H 21,C 0) 1.0910 0.000006 -0.0000 1.0910 25. B(H 22,C 1) 1.0960 -0.000018 0.0000 1.0960 26. B(H 23,C 3) 1.0992 -0.000011 0.0000 1.0992 27. B(H 24,C 3) 1.1001 0.000006 0.0001 1.1002 28. B(H 25,C 3) 1.0990 0.000105 -0.0000 1.0990 29. B(H 26,C 4) 1.1000 0.000010 -0.0001 1.1000 30. B(H 27,C 4) 1.1019 -0.000111 0.0000 1.1019 31. B(H 28,C 5) 1.1023 0.000198 -0.0004 1.1019 32. B(H 29,C 5) 1.1006 -0.000094 0.0006 1.1012 33. B(H 30,C 7) 1.0983 0.000048 -0.0004 1.0979 34. B(H 31,C 7) 1.0969 -0.000369 0.0004 1.0974 35. B(H 32,C 7) 1.0985 -0.000010 0.0002 1.0987 36. B(H 33,C 9) 1.0981 0.000429 0.0014 1.0995 37. B(H 34,C 9) 1.1130 0.000489 0.0025 1.1154 38. B(H 35,C 10) 1.1015 0.000259 0.0001 1.1016 39. B(H 36,C 10) 1.0972 -0.000025 -0.0001 1.0971 40. B(H 37,C 11) 1.0997 -0.000014 -0.0000 1.0997 41. B(H 38,C 11) 1.0992 -0.000088 -0.0003 1.0989 42. B(H 39,C 13) 1.0992 -0.000370 0.0001 1.0993 43. B(H 40,C 13) 1.0991 0.000006 0.0000 1.0991 44. B(H 41,C 13) 1.1009 0.000449 0.0005 1.1015 45. B(H 42,C 14) 1.0984 -0.000060 -0.0002 1.0982 46. B(H 43,C 14) 1.0994 -0.000066 0.0001 1.0995 47. B(H 44,C 14) 1.1007 0.000094 -0.0002 1.1005 48. B(H 45,C 15) 1.1272 0.000093 -0.0031 1.1241 49. B(H 46,C 16) 1.0959 -0.000694 0.0011 1.0969 50. B(H 47,C 16) 1.1002 0.000036 -0.0010 1.0993 51. B(H 48,C 17) 1.0982 -0.000094 0.0002 1.0984 52. B(H 49,C 17) 1.1002 0.000222 -0.0001 1.1001 53. B(H 50,C 18) 1.1040 0.000026 -0.0003 1.1037 54. B(H 51,C 19) 1.1025 -0.000011 0.0001 1.1026 55. B(H 52,C 19) 1.1038 -0.000133 -0.0000 1.1038 56. A(C 1,C 0,H 20) 122.04 -0.000207 0.06 122.10 57. A(H 20,C 0,H 21) 116.73 0.000073 -0.01 116.72 58. A(C 1,C 0,H 21) 121.22 0.000134 -0.05 121.18 59. A(C 0,C 1,C 2) 124.67 -0.000788 0.14 124.81 60. A(C 2,C 1,H 22) 116.62 0.000537 -0.11 116.51 61. A(C 0,C 1,H 22) 118.70 0.000252 -0.02 118.68 62. A(C 3,C 2,C 4) 111.13 0.000039 0.01 111.14 63. A(C 1,C 2,C 4) 109.10 0.000047 0.12 109.22 64. A(C 3,C 2,C 19) 110.90 0.000177 -0.10 110.80 65. A(C 4,C 2,C 19) 107.65 -0.000104 0.15 107.80 66. A(C 1,C 2,C 19) 108.58 0.000124 -0.08 108.50 67. A(C 1,C 2,C 3) 109.41 -0.000278 -0.09 109.32 68. A(H 23,C 3,H 24) 107.85 -0.000038 -0.05 107.80 69. A(C 2,C 3,H 24) 112.99 0.000212 -0.02 112.97 70. A(C 2,C 3,H 23) 110.18 -0.000066 -0.00 110.18 71. A(C 2,C 3,H 25) 110.48 -0.000254 0.04 110.52 72. A(H 23,C 3,H 25) 107.55 -0.000101 0.02 107.57 73. A(H 24,C 3,H 25) 107.59 0.000243 0.01 107.60 74. A(C 5,C 4,H 27) 110.13 -0.000107 0.13 110.26 75. A(H 26,C 4,H 27) 105.83 0.000047 0.04 105.87 76. A(C 5,C 4,H 26) 108.90 -0.000096 0.04 108.94 77. A(C 2,C 4,H 26) 109.68 0.000053 -0.04 109.65 78. A(C 2,C 4,C 5) 113.20 0.000102 -0.21 112.99 79. A(C 2,C 4,H 27) 108.84 -0.000002 0.05 108.89 80. A(C 4,C 5,H 28) 109.18 0.000245 -0.33 108.85 81. A(C 4,C 5,C 6) 113.01 -0.000075 -0.10 112.91 82. A(C 4,C 5,H 29) 109.08 -0.000084 0.34 109.42 83. A(H 28,C 5,H 29) 106.86 0.000002 -0.03 106.83 84. A(C 6,C 5,H 29) 109.78 0.000083 0.04 109.82 85. A(C 6,C 5,H 28) 108.74 -0.000164 0.08 108.82 86. A(C 8,C 6,C 18) 108.90 0.000442 -0.84 108.06 87. A(C 7,C 6,C 18) 111.36 -0.000247 -0.17 111.20 88. A(C 5,C 6,C 18) 111.09 0.000116 -0.26 110.83 89. A(C 7,C 6,C 8) 101.60 0.000863 0.72 102.33 90. A(C 5,C 6,C 8) 113.74 -0.001004 0.28 114.02 91. A(C 5,C 6,C 7) 109.80 -0.000130 0.32 110.13 92. A(H 30,C 7,H 32) 108.13 -0.000050 0.10 108.23 93. A(C 6,C 7,H 32) 110.73 0.000302 -0.30 110.43 94. A(H 30,C 7,H 31) 108.13 0.000005 -0.06 108.07 95. A(C 6,C 7,H 31) 113.40 -0.000090 -0.01 113.39 96. A(C 6,C 7,H 30) 107.38 -0.000038 0.40 107.78 97. A(H 31,C 7,H 32) 108.90 -0.000133 -0.11 108.80 98. A(C 6,C 8,C 9) 122.13 -0.000894 -0.26 121.87 99. A(C 6,C 8,C 15) 120.65 -0.000157 0.55 121.20 100. A(C 9,C 8,C 15) 117.19 0.001045 -0.26 116.93 101. A(C 8,C 9,C 10) 113.04 -0.000442 1.63 114.67 102. A(C 10,C 9,H 34) 111.03 0.000497 0.75 111.79 103. A(H 33,C 9,H 34) 104.76 0.000000 -1.18 103.57 104. A(C 8,C 9,H 34) 104.39 0.000972 -1.70 102.69 105. A(C 10,C 9,H 33) 112.42 -0.000316 0.42 112.84 106. A(C 8,C 9,H 33) 110.59 -0.000572 -0.28 110.30 107. A(C 9,C 10,C 11) 112.84 -0.000590 0.36 113.20 108. A(H 35,C 10,H 36) 105.82 -0.000355 0.10 105.92 109. A(C 11,C 10,H 36) 110.76 0.000149 -0.05 110.71 110. A(C 9,C 10,H 36) 108.84 -0.000266 0.51 109.35 111. A(C 11,C 10,H 35) 110.68 0.000693 -0.65 110.02 112. A(C 9,C 10,H 35) 107.60 0.000379 -0.28 107.33 113. A(C 10,C 11,C 12) 114.46 0.000294 0.01 114.47 114. A(H 37,C 11,H 38) 105.82 -0.000286 0.12 105.93 115. A(C 12,C 11,H 38) 109.56 0.000194 0.13 109.69 116. A(C 10,C 11,H 38) 108.32 0.000043 -0.05 108.26 117. A(C 12,C 11,H 37) 108.17 0.000036 -0.01 108.17 118. A(C 10,C 11,H 37) 110.16 -0.000325 -0.18 109.98 119. A(C 11,C 12,C 14) 108.91 0.000261 0.14 109.05 120. A(C 11,C 12,C 13) 109.93 -0.000810 -0.14 109.78 121. A(C 14,C 12,C 15) 110.16 0.000309 -0.61 109.55 122. A(C 13,C 12,C 15) 109.13 0.000903 -0.47 108.66 123. A(C 11,C 12,C 15) 110.23 -0.000457 0.56 110.78 124. A(C 13,C 12,C 14) 108.47 -0.000209 0.54 109.00 125. A(H 39,C 13,H 41) 108.25 0.000166 0.07 108.32 126. A(H 40,C 13,H 41) 107.03 0.000276 -0.01 107.02 127. A(C 12,C 13,H 41) 112.93 -0.000618 -0.40 112.53 128. A(H 39,C 13,H 40) 107.13 -0.000128 0.04 107.17 129. A(C 12,C 13,H 40) 109.24 -0.000067 0.12 109.36 130. A(C 12,C 13,H 39) 111.99 0.000390 0.18 112.17 131. A(H 43,C 14,H 44) 107.88 0.000286 -0.09 107.80 132. A(H 42,C 14,H 44) 108.75 -0.000161 0.00 108.75 133. A(C 12,C 14,H 44) 111.55 0.000098 -0.15 111.40 134. A(H 42,C 14,H 43) 107.33 -0.000154 0.12 107.45 135. A(C 12,C 14,H 43) 108.93 0.000132 -0.07 108.86 136. A(C 12,C 14,H 42) 112.22 -0.000190 0.18 112.40 137. A(C 12,C 15,C 16) 115.15 0.002382 -0.68 114.47 138. A(C 8,C 15,C 16) 117.55 -0.000847 0.20 117.75 139. A(C 16,C 15,H 45) 107.79 -0.000448 0.88 108.67 140. A(C 12,C 15,H 45) 105.42 -0.000207 -0.76 104.66 141. A(C 8,C 15,H 45) 95.21 0.000405 1.31 96.51 142. A(C 8,C 15,C 12) 112.80 -0.001565 -0.53 112.28 143. A(C 15,C 16,C 17) 116.22 0.000937 -0.12 116.10 144. A(H 46,C 16,H 47) 104.86 -0.000455 0.22 105.08 145. A(C 17,C 16,H 47) 109.82 0.000206 -0.38 109.44 146. A(C 15,C 16,H 47) 107.39 -0.000373 0.38 107.76 147. A(C 17,C 16,H 46) 110.61 0.000108 -0.17 110.44 148. A(C 15,C 16,H 46) 107.28 -0.000585 0.13 107.41 149. A(C 16,C 17,C 18) 114.30 -0.000777 0.74 115.04 150. A(C 18,C 17,H 49) 108.41 -0.000698 -0.01 108.40 151. A(C 16,C 17,H 49) 109.79 0.001170 -0.78 109.01 152. A(C 18,C 17,H 48) 107.97 0.000011 0.10 108.06 153. A(C 16,C 17,H 48) 110.22 0.000185 0.05 110.27 154. A(H 48,C 17,H 49) 105.79 0.000149 -0.16 105.63 155. A(C 6,C 18,C 17) 112.15 -0.000109 0.19 112.34 156. A(C 19,C 18,H 50) 107.85 0.000169 0.10 107.96 157. A(C 17,C 18,H 50) 108.60 -0.000107 0.18 108.78 158. A(C 6,C 18,H 50) 105.72 -0.000123 0.05 105.77 159. A(C 17,C 18,C 19) 110.39 0.000037 -0.11 110.28 160. A(C 6,C 18,C 19) 111.88 0.000129 -0.40 111.48 161. A(H 51,C 19,H 52) 105.81 -0.000122 0.01 105.82 162. A(C 18,C 19,H 52) 108.96 0.000181 -0.11 108.85 163. A(C 2,C 19,H 52) 108.62 -0.000046 0.05 108.67 164. A(C 18,C 19,H 51) 108.17 0.000153 -0.12 108.05 165. A(C 2,C 19,H 51) 109.70 -0.000077 -0.00 109.70 166. A(C 2,C 19,C 18) 115.17 -0.000093 0.16 115.33 167. D(H 22,C 1,C 0,H 21) 0.07 0.000009 0.03 0.09 168. D(C 2,C 1,C 0,H 21) -179.37 -0.000078 -0.21 -179.58 169. D(C 2,C 1,C 0,H 20) 0.90 0.000009 -0.24 0.66 170. D(H 22,C 1,C 0,H 20) -179.66 0.000097 -0.01 -179.67 171. D(C 4,C 2,C 1,C 0) 65.57 -0.000039 -2.26 63.31 0.42 172. D(C 3,C 2,C 1,C 0) -56.20 0.000058 -2.29 -58.49 0.42 173. D(C 4,C 2,C 1,H 22) -113.88 -0.000123 -2.49 -116.37 0.48 174. D(C 3,C 2,C 1,H 22) 124.35 -0.000027 -2.52 121.83 0.48 175. D(C 19,C 2,C 1,C 0) -177.37 -0.000067 -2.06 -179.43 0.41 176. D(H 24,C 3,C 2,C 19) -58.66 0.000007 -0.07 -58.73 177. D(H 24,C 3,C 2,C 1) -178.41 -0.000079 0.15 -178.26 178. D(H 24,C 3,C 2,C 4) 61.04 0.000019 0.06 61.11 179. D(H 23,C 3,C 2,C 19) 62.05 0.000056 -0.15 61.90 180. D(H 23,C 3,C 2,C 1) -57.70 -0.000031 0.08 -57.63 181. D(H 23,C 3,C 2,C 4) -178.25 0.000068 -0.02 -178.26 182. D(H 26,C 4,C 2,C 19) 177.22 0.000055 -0.40 176.83 183. D(H 26,C 4,C 2,C 3) 55.61 -0.000120 -0.38 55.23 184. D(H 26,C 4,C 2,C 1) -65.12 0.000170 -0.35 -65.47 185. D(C 5,C 4,C 2,C 3) -66.24 -0.000105 -0.26 -66.49 186. D(C 5,C 4,C 2,C 1) 173.04 0.000185 -0.23 172.81 187. D(C 5,C 4,C 2,C 19) 55.38 0.000069 -0.27 55.11 188. D(H 28,C 5,C 4,H 27) -172.63 -0.000005 -0.79 -173.42 189. D(H 28,C 5,C 4,H 26) -57.01 -0.000062 -0.64 -57.65 190. D(H 28,C 5,C 4,C 2) 65.27 0.000006 -0.80 64.47 191. D(C 6,C 5,C 4,H 27) 66.21 0.000081 -0.59 65.63 192. D(C 6,C 5,C 4,H 26) -178.16 0.000024 -0.44 -178.60 193. D(C 6,C 5,C 4,C 2) -55.88 0.000092 -0.60 -56.48 194. D(C 7,C 6,C 5,H 29) 49.08 0.000059 1.80 50.88 195. D(C 8,C 6,C 5,C 4) 173.99 -0.000245 0.14 174.13 196. D(C 7,C 6,C 5,C 4) -72.94 0.000159 1.40 -71.54 197. D(C 7,C 6,C 5,H 28) 165.66 0.000014 1.83 167.50 198. D(C 8,C 6,C 5,H 29) -64.00 -0.000345 0.54 -63.46 199. D(C 8,C 6,C 5,H 28) 52.59 -0.000391 0.57 53.16 200. D(H 31,C 7,C 6,C 8) -53.69 -0.000749 2.54 -51.15 201. D(H 31,C 7,C 6,C 5) -174.41 0.000003 1.67 -172.73 202. D(H 30,C 7,C 6,C 18) -57.27 0.000191 1.70 -55.56 203. D(H 30,C 7,C 6,C 8) -173.08 -0.000676 2.35 -170.72 204. D(H 31,C 7,C 6,C 18) 62.12 0.000117 1.89 64.01 205. D(H 30,C 7,C 6,C 5) 66.21 0.000076 1.49 67.70 206. D(C 15,C 8,C 6,C 7) 83.93 -0.000067 -3.77 80.16 207. D(C 15,C 8,C 6,C 5) -158.16 -0.000165 -2.81 -160.97 208. D(C 9,C 8,C 6,C 18) 144.21 -0.000586 -2.51 141.70 209. D(C 9,C 8,C 6,C 7) -98.18 -0.000259 -2.69 -100.87 210. D(C 9,C 8,C 6,C 5) 19.73 -0.000358 -1.73 18.00 211. D(H 34,C 9,C 8,C 6) 82.66 0.000341 -8.32 74.33 212. D(H 33,C 9,C 8,C 15) 148.45 -0.000117 -4.91 143.54 213. D(H 33,C 9,C 8,C 6) -29.51 0.000091 -5.98 -35.48 214. D(C 10,C 9,C 8,C 15) 21.40 0.001125 -6.54 14.87 215. D(C 10,C 9,C 8,C 6) -156.56 0.001333 -7.60 -164.16 216. D(H 35,C 10,C 9,H 33) -59.30 0.000528 1.16 -58.14 217. D(H 35,C 10,C 9,C 8) 66.78 -0.000875 2.46 69.24 218. D(C 11,C 10,C 9,H 34) 61.33 -0.000357 2.66 63.99 219. D(C 11,C 10,C 9,C 8) -55.61 -0.001635 3.24 -52.36 220. D(H 35,C 10,C 9,H 34) -176.29 0.000403 1.88 -174.41 221. D(C 11,C 10,C 9,H 33) 178.32 -0.000232 1.94 180.26 222. D(H 37,C 11,C 10,H 36) 31.18 -0.000219 2.42 33.59 223. D(H 37,C 11,C 10,H 35) 148.23 -0.000137 2.10 150.33 224. D(H 37,C 11,C 10,C 9) -91.13 0.000438 1.53 -89.60 225. D(C 12,C 11,C 10,H 36) 153.32 -0.000211 2.27 155.60 226. D(C 12,C 11,C 10,H 35) -89.63 -0.000129 1.96 -87.67 227. D(C 12,C 11,C 10,C 9) 31.02 0.000446 1.39 32.41 228. D(C 13,C 12,C 11,C 10) -98.45 0.000248 -2.60 -101.04 229. D(C 13,C 12,C 11,H 37) 24.78 0.000056 -2.83 21.94 230. D(C 14,C 12,C 11,H 38) 20.97 0.000413 -3.28 17.69 231. D(C 14,C 12,C 11,H 37) -93.93 0.000630 -3.48 -97.41 232. D(C 14,C 12,C 11,C 10) 142.85 0.000823 -3.25 139.60 233. D(C 13,C 12,C 11,H 38) 139.68 -0.000162 -2.63 137.05 234. D(H 40,C 13,C 12,C 15) 178.21 0.000611 -1.73 176.48 235. D(H 40,C 13,C 12,C 14) 58.18 -0.000168 -1.03 57.16 236. D(H 40,C 13,C 12,C 11) -60.80 0.000113 -1.43 -62.22 237. D(H 39,C 13,C 12,C 15) 59.70 0.000572 -1.97 57.73 238. D(H 39,C 13,C 12,C 14) -60.33 -0.000206 -1.27 -61.60 239. D(H 39,C 13,C 12,C 11) -179.31 0.000075 -1.67 -180.98 240. D(H 43,C 14,C 12,C 15) 172.96 -0.000447 1.00 173.96 241. D(H 43,C 14,C 12,C 13) -67.66 0.000707 0.39 -67.27 242. D(H 43,C 14,C 12,C 11) 51.96 -0.000241 0.61 52.56 243. D(H 42,C 14,C 12,C 15) -68.34 -0.000670 1.21 -67.12 244. D(H 42,C 14,C 12,C 13) 51.05 0.000484 0.60 51.65 245. D(H 42,C 14,C 12,C 11) 170.66 -0.000463 0.82 171.48 246. D(C 16,C 15,C 12,C 14) 44.90 -0.000020 0.96 45.86 247. D(C 16,C 15,C 12,C 13) -74.08 -0.000502 0.97 -73.11 248. D(C 16,C 15,C 12,C 11) 165.11 0.000210 1.10 166.21 249. D(C 8,C 15,C 12,C 14) -176.36 -0.000456 -0.14 -176.51 250. D(C 8,C 15,C 12,C 13) 64.66 -0.000937 -0.14 64.52 251. D(C 8,C 15,C 12,C 11) -56.15 -0.000226 -0.01 -56.16 252. D(H 45,C 15,C 8,C 6) 102.74 -0.000295 6.39 109.14 253. D(C 16,C 15,C 8,C 9) 171.58 0.000479 3.47 175.05 254. D(C 16,C 15,C 8,C 6) -10.43 0.000258 4.50 -5.93 255. D(C 12,C 15,C 8,C 9) 33.90 -0.000490 5.01 38.91 256. D(C 12,C 15,C 8,C 6) -148.11 -0.000712 6.04 -142.07 257. D(H 46,C 16,C 15,H 45) 48.10 0.000484 -4.25 43.85 258. D(H 46,C 16,C 15,C 12) -69.23 -0.000383 -3.49 -72.72 259. D(H 46,C 16,C 15,C 8) 154.06 0.000288 -1.99 152.07 260. D(C 17,C 16,C 15,H 45) -76.24 0.000146 -4.05 -80.29 261. D(C 17,C 16,C 15,C 12) 166.43 -0.000721 -3.29 163.14 262. D(C 17,C 16,C 15,C 8) 29.72 -0.000050 -1.79 27.93 263. D(H 48,C 17,C 16,H 47) -118.16 0.000011 -0.60 -118.77 264. D(H 48,C 17,C 16,H 46) -2.90 -0.000358 -0.66 -3.55 265. D(H 48,C 17,C 16,C 15) 119.72 -0.000344 -0.71 119.01 266. D(C 18,C 17,C 16,H 47) 120.04 0.000411 -1.30 118.74 267. D(C 18,C 17,C 16,H 46) -124.69 0.000042 -1.35 -126.05 268. D(C 18,C 17,C 16,C 15) -2.08 0.000056 -1.41 -3.48 269. D(C 19,C 18,C 17,H 49) -45.23 0.000033 2.01 -43.23 270. D(C 19,C 18,C 17,H 48) 68.93 -0.000140 1.87 70.80 271. D(C 19,C 18,C 17,C 16) -168.05 -0.000422 2.52 -165.53 272. D(C 6,C 18,C 17,H 49) 80.26 0.000150 1.55 81.80 273. D(C 6,C 18,C 17,H 48) -165.58 -0.000024 1.41 -164.17 274. D(C 6,C 18,C 17,C 16) -42.56 -0.000306 2.06 -40.50 275. D(C 19,C 18,C 6,C 8) -174.67 0.000932 -0.40 -175.08 276. D(C 19,C 18,C 6,C 7) 74.09 -0.000214 -0.72 73.37 277. D(C 19,C 18,C 6,C 5) -48.65 0.000047 -0.83 -49.48 278. D(C 17,C 18,C 6,C 8) 60.66 0.000866 -0.10 60.55 279. D(C 17,C 18,C 6,C 7) -50.58 -0.000279 -0.41 -50.99 280. D(C 17,C 18,C 6,C 5) -173.32 -0.000018 -0.53 -173.85 281. D(H 51,C 19,C 18,H 50) 60.50 -0.000058 0.19 60.69 282. D(H 51,C 19,C 18,C 17) -58.00 -0.000051 -0.04 -58.04 283. D(H 51,C 19,C 18,C 6) 176.35 -0.000033 0.09 176.44 284. D(C 2,C 19,C 18,H 50) -62.61 -0.000011 0.17 -62.44 285. D(C 2,C 19,C 18,C 17) 178.88 -0.000005 -0.05 178.83 286. D(C 2,C 19,C 18,C 6) 53.24 0.000013 0.08 53.32 287. D(H 51,C 19,C 2,C 4) -177.29 -0.000044 0.35 -176.94 288. D(H 51,C 19,C 2,C 3) -55.53 0.000045 0.41 -55.13 289. D(H 51,C 19,C 2,C 1) 64.71 -0.000110 0.18 64.89 290. D(C 18,C 19,C 2,C 4) -55.00 0.000031 0.31 -54.69 291. D(C 18,C 19,C 2,C 3) 66.76 0.000119 0.36 67.12 292. D(C 18,C 19,C 2,C 1) -172.99 -0.000035 0.13 -172.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.798 %) Internal coordinates : 0.000 s ( 0.016 %) B/P matrices and projection : 0.011 s ( 4.571 %) Hessian update/contruction : 0.215 s (90.682 %) Making the step : 0.006 s ( 2.554 %) Converting the step to Cartesian: 0.001 s ( 0.283 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.016 %) Final printing : 0.003 s ( 1.060 %) Total time : 0.237 s Time for energy+gradient : 71.841 s Time for complete geometry iter : 1206.269 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.638880 -0.289856 -1.449530 C 4.460683 -0.908560 -1.417077 C 3.300393 -0.522760 -0.508068 C 3.755842 -0.598739 0.957856 C 2.823373 0.898541 -0.869317 C 1.550179 1.306568 -0.129517 C 0.383897 0.328230 -0.359627 C -0.157319 0.469809 -1.821925 C -0.814451 0.620909 0.449287 C -1.027847 1.932341 1.079168 C -2.093952 1.946990 2.163796 C -3.428940 1.353590 1.704003 C -3.298298 0.209612 0.663540 C -3.590176 0.751356 -0.744421 C -4.313887 -0.887269 0.995817 C -1.840261 -0.397358 0.679414 C -1.698510 -1.730922 -0.059407 C -0.260940 -2.156480 -0.419427 C 0.823235 -1.140982 -0.059231 C 2.134556 -1.489950 -0.768166 H 5.867872 0.559145 -0.798418 H 6.427768 -0.612651 -2.130572 H 4.293397 -1.756904 -2.090533 H 4.121136 -1.609259 1.189596 H 2.951887 -0.360193 1.670077 H 4.581642 0.102772 1.141590 H 3.617458 1.624476 -0.640481 H 2.667021 0.956420 -1.958572 H 1.765855 1.355094 0.950007 H 1.254348 2.320381 -0.441420 H 0.622031 0.106276 -2.504480 H -1.069733 -0.111105 -2.006939 H -0.355439 1.524574 -2.057102 H -0.070167 2.354799 1.415645 H -1.308440 2.577417 0.213512 H -1.700833 1.373908 3.018477 H -2.229833 2.973411 2.526546 H -4.061111 2.141791 1.269824 H -3.967376 0.988894 2.589847 H -3.491185 -0.025013 -1.516444 H -4.624816 1.119989 -0.785792 H -2.936233 1.595036 -1.016026 H -4.373494 -1.653841 0.211637 H -5.310633 -0.432526 1.088824 H -4.077170 -1.377302 1.952373 H -1.613120 -0.563383 1.767746 H -2.183508 -2.499753 0.554540 H -2.303328 -1.672960 -0.975525 H -0.012055 -3.108174 0.069213 H -0.205822 -2.354828 -1.500056 H 1.002837 -1.183795 1.028956 H 2.424160 -2.510548 -0.467736 H 1.950425 -1.537216 -1.855478 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.655940 -0.547749 -2.739215 1 C 6.0000 0 12.011 8.429470 -1.716929 -2.677888 2 C 6.0000 0 12.011 6.236838 -0.987873 -0.960110 3 C 6.0000 0 12.011 7.097513 -1.131453 1.810086 4 C 6.0000 0 12.011 5.335402 1.697995 -1.642771 5 C 6.0000 0 12.011 2.929414 2.469057 -0.244752 6 C 6.0000 0 12.011 0.725460 0.620265 -0.679596 7 C 6.0000 0 12.011 -0.297290 0.887811 -3.442939 8 C 6.0000 0 12.011 -1.539088 1.173348 0.849030 9 C 6.0000 0 12.011 -1.942350 3.651596 2.039332 10 C 6.0000 0 12.011 -3.956996 3.679278 4.088981 11 C 6.0000 0 12.011 -6.479757 2.557914 3.220099 12 C 6.0000 0 12.011 -6.232880 0.396109 1.253909 13 C 6.0000 0 12.011 -6.784450 1.419856 -1.406751 14 C 6.0000 0 12.011 -8.152065 -1.676696 1.881821 15 C 6.0000 0 12.011 -3.477589 -0.750898 1.283906 16 C 6.0000 0 12.011 -3.209719 -3.270969 -0.112263 17 C 6.0000 0 12.011 -0.493104 -4.075156 -0.792601 18 C 6.0000 0 12.011 1.555689 -2.156143 -0.111930 19 C 6.0000 0 12.011 4.033726 -2.815598 -1.451623 20 H 1.0000 0 1.008 11.088670 1.056631 -1.508792 21 H 1.0000 0 1.008 12.146722 -1.157742 -4.026197 22 H 1.0000 0 1.008 8.113344 -3.320068 -3.950534 23 H 1.0000 0 1.008 7.787818 -3.041058 2.248010 24 H 1.0000 0 1.008 5.578258 -0.680667 3.155988 25 H 1.0000 0 1.008 8.658049 0.194210 2.157292 26 H 1.0000 0 1.008 6.836005 3.069815 -1.210335 27 H 1.0000 0 1.008 5.039940 1.807373 -3.701165 28 H 1.0000 0 1.008 3.336982 2.560756 1.795253 29 H 1.0000 0 1.008 2.370374 4.384885 -0.834163 30 H 1.0000 0 1.008 1.175468 0.200833 -4.732781 31 H 1.0000 0 1.008 -2.021502 -0.209959 -3.792565 32 H 1.0000 0 1.008 -0.671681 2.881027 -3.887360 33 H 1.0000 0 1.008 -0.132596 4.449925 2.675181 34 H 1.0000 0 1.008 -2.472594 4.870612 0.403479 35 H 1.0000 0 1.008 -3.214109 2.596310 5.704095 36 H 1.0000 0 1.008 -4.213775 5.618932 4.774480 37 H 1.0000 0 1.008 -7.674387 4.047399 2.399619 38 H 1.0000 0 1.008 -7.497254 1.868739 4.894102 39 H 1.0000 0 1.008 -6.597383 -0.047268 -2.865665 40 H 1.0000 0 1.008 -8.739635 2.116472 -1.484933 41 H 1.0000 0 1.008 -5.548677 3.014182 -1.920011 42 H 1.0000 0 1.008 -8.264707 -3.125306 0.399935 43 H 1.0000 0 1.008 -10.035643 -0.817356 2.057579 44 H 1.0000 0 1.008 -7.704734 -2.602723 3.689451 45 H 1.0000 0 1.008 -3.048355 -1.064639 3.340556 46 H 1.0000 0 1.008 -4.126232 -4.723848 1.047928 47 H 1.0000 0 1.008 -4.352658 -3.161437 -1.843474 48 H 1.0000 0 1.008 -0.022781 -5.873598 0.130793 49 H 1.0000 0 1.008 -0.388947 -4.449980 -2.834695 50 H 1.0000 0 1.008 1.895088 -2.237049 1.944445 51 H 1.0000 0 1.008 4.580999 -4.744247 -0.883893 52 H 1.0000 0 1.008 3.685770 -2.904918 -3.506346 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331163321443 0.00000000 0.00000000 C 2 1 0 1.523618716782 124.81178153 0.00000000 C 3 2 1 1.536925743320 109.32099814 301.50955977 C 3 2 1 1.542122783398 109.21893069 63.31028189 C 5 3 2 1.528009383812 112.98168070 172.81141916 C 6 5 3 1.539581300075 112.90176638 303.51598832 C 7 6 5 1.565654621149 110.12054840 288.46013427 C 7 6 5 1.475140592284 114.03850954 174.11295711 C 9 7 6 1.470422337308 121.98862593 18.01284653 C 10 9 7 1.520924028832 114.56984794 195.82293251 C 11 10 9 1.531575982227 113.15151300 307.67948677 C 12 11 10 1.551874823672 114.42532573 32.40517011 C 13 12 11 1.536565315293 109.78256502 258.95748773 C 13 12 11 1.531331500035 109.06928750 139.60336348 C 9 7 6 1.463596335690 121.16832264 199.03276628 C 16 9 7 1.531124499256 117.72327922 354.08039576 C 17 16 9 1.541856769488 116.06426676 27.92857147 C 18 17 16 1.528532247385 115.01958404 356.52004193 C 19 18 17 1.530990042407 110.30212172 194.47903477 H 1 2 3 1.094160531348 122.09819240 0.65810713 H 1 2 3 1.091035329092 121.17689263 180.41877459 H 2 1 3 1.095999874171 118.67718923 179.67340812 H 4 3 2 1.099223503484 110.18225184 302.37102968 H 4 3 2 1.100230304485 112.96542350 181.74227988 H 4 3 2 1.099009249143 110.52230313 61.12070337 H 5 3 2 1.099962942324 109.64634749 294.53018192 H 5 3 2 1.101940574638 108.89635681 49.93746895 H 6 5 3 1.101927038312 108.84378696 64.46672517 H 6 5 3 1.101188346861 109.42404420 180.87256743 H 8 7 6 1.097918321659 107.77742712 67.68972958 H 8 7 6 1.097356457799 113.39205046 187.26210073 H 8 7 6 1.098675390525 110.43066980 309.65677423 H 10 9 7 1.099472398984 110.32689130 324.50877902 H 10 9 7 1.115444160806 102.70013028 74.36891142 H 11 10 9 1.101564964660 107.34620285 69.26176520 H 11 10 9 1.097083286300 109.36764943 183.75001155 H 12 11 10 1.099733574460 109.99207535 270.40623008 H 12 11 10 1.098925388282 108.27975497 155.08123339 H 14 13 12 1.099349045229 112.17201135 179.00157732 H 14 13 12 1.099127317705 109.36268233 297.75722939 H 14 13 12 1.101457061756 112.53371545 56.55332157 H 15 13 12 1.098236685233 112.39775521 171.49270201 H 15 13 12 1.099520281918 108.86403870 52.57383585 H 15 13 12 1.100530514033 111.40084110 293.83658531 H 16 9 7 1.124110241206 96.50915128 109.14341394 H 17 16 9 1.096929039787 107.42466636 152.07180193 H 17 16 9 1.099288709117 107.77450643 264.83484572 H 18 17 16 1.098377961632 110.27546994 119.01454985 H 18 17 16 1.100063853004 109.01722902 234.55452277 H 19 18 17 1.103739244354 108.78237109 76.24691514 H 20 19 18 1.102609730771 108.04598362 301.95264244 H 20 19 18 1.103805179771 108.84557466 56.41675314 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515534117049 0.00000000 0.00000000 C 2 1 0 2.879222107235 124.81178153 0.00000000 C 3 2 1 2.904368743049 109.32099814 301.50955977 C 3 2 1 2.914189725502 109.21893069 63.31028189 C 5 3 2 2.887519265466 112.98168070 172.81141916 C 6 5 3 2.909387018049 112.90176638 303.51598832 C 7 6 5 2.958658454280 110.12054840 288.46013427 C 7 6 5 2.787611728446 114.03850954 174.11295711 C 9 7 6 2.778695518713 121.98862593 18.01284653 C 10 9 7 2.874129884993 114.56984794 195.82293251 C 11 10 9 2.894259159701 113.15151300 307.67948677 C 12 11 10 2.932618410867 114.42532573 32.40517011 C 13 12 11 2.903687632786 109.78256502 258.95748773 C 13 12 11 2.893797155313 109.06928750 139.60336348 C 9 7 6 2.765796245066 121.16832264 199.03276628 C 16 9 7 2.893405980532 117.72327922 354.08039576 C 17 16 9 2.913687032065 116.06426676 27.92857147 C 18 17 16 2.888507334424 115.01958404 356.52004193 C 19 18 17 2.893151893909 110.30212172 194.47903477 H 1 2 3 2.067663750794 122.09819240 0.65810713 H 1 2 3 2.061757974417 121.17689263 180.41877459 H 2 1 3 2.071139604995 118.67718923 179.67340812 H 4 3 2 2.077231381554 110.18225184 302.37102968 H 4 3 2 2.079133959718 112.96542350 181.74227988 H 4 3 2 2.076826499528 110.52230313 61.12070337 H 5 3 2 2.078628718455 109.64634749 294.53018192 H 5 3 2 2.082365901923 108.89635681 49.93746895 H 6 5 3 2.082340321974 108.84378696 64.46672517 H 6 5 3 2.080944397432 109.42404420 180.87256743 H 8 7 6 2.074764945350 107.77742712 67.68972958 H 8 7 6 2.073703176530 113.39205046 187.26210073 H 8 7 6 2.076195598172 110.43066980 309.65677423 H 10 9 7 2.077701725885 110.32689130 324.50877902 H 10 9 7 2.107883981606 102.70013028 74.36891142 H 11 10 9 2.081656101929 107.34620285 69.26176520 H 11 10 9 2.073186957210 109.36764943 183.75001155 H 12 11 10 2.078195276007 109.99207535 270.40623008 H 12 11 10 2.076668025466 108.27975497 155.08123339 H 14 13 12 2.077468621070 112.17201135 179.00157732 H 14 13 12 2.077049616773 109.36268233 297.75722939 H 14 13 12 2.081452194993 112.53371545 56.55332157 H 15 13 12 2.075366565315 112.39775521 171.49270201 H 15 13 12 2.077792211517 108.86403870 52.57383585 H 15 13 12 2.079701273546 111.40084110 293.83658531 H 16 9 7 2.124260500216 96.50915128 109.14341394 H 17 16 9 2.072895473542 107.42466636 152.07180193 H 17 16 9 2.077354602343 107.77450643 264.83484572 H 18 17 16 2.075633539018 110.27546994 119.01454985 H 18 17 16 2.078819412005 109.01722902 234.55452277 H 19 18 17 2.085764895090 108.78237109 76.24691514 H 20 19 18 2.083630423754 108.04598362 301.95264244 H 20 19 18 2.085889494972 108.84557466 56.41675314 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19275 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43807 la=0 lb=0: 6677 shell pairs la=1 lb=0: 7370 shell pairs la=1 lb=1: 2063 shell pairs la=2 lb=0: 1958 shell pairs la=2 lb=1: 1063 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1743.344982118050 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.491e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554297 Total number of batches ... 8685 Average number of points per batch ... 63 Average number of grid points per atom ... 10458 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57746 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124925 Total number of batches ... 997 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242936 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4584 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7528650212873345 0.00e+00 2.25e-04 8.87e-03 3.95e-02 0.700 5.4 2 -780.7574748291083324 -4.61e-03 1.98e-04 8.15e-03 3.18e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7612636419901264 -3.79e-03 1.73e-04 7.45e-03 2.46e-02 0.700 2.4 4 -780.7642046864946224 -2.94e-03 4.53e-04 1.94e-02 1.80e-02 0.000 2.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7723334973454712 -8.13e-03 4.51e-05 1.53e-03 1.81e-03 2.6 *** Restarting incremental Fock matrix formation *** 6 -780.7723864060137657 -5.29e-05 3.48e-05 1.66e-03 8.85e-04 5.4 7 -780.7724094860998321 -2.31e-05 2.65e-05 1.29e-03 3.77e-04 3.6 8 -780.7724142767817739 -4.79e-06 8.70e-06 4.31e-04 5.78e-05 3.5 9 -780.7724146026137078 -3.26e-07 3.66e-06 1.64e-04 4.12e-05 3.1 10 -780.7724148108152349 -2.08e-07 1.15e-06 4.47e-05 1.13e-05 2.9 11 -780.7724148043969308 6.42e-09 5.37e-07 2.15e-05 1.16e-05 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.171 sec) Old exchange energy : -62.120027346 Eh New exchange energy : -62.120035246 Eh Exchange energy change after final integration : -0.000007900 Eh Total energy after final integration : -780.772422705 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77242270455417 Eh -21245.89774 eV Components: Nuclear Repulsion : 1743.34498211804998 Eh 47438.82871 eV Electronic Energy : -2524.11739692244691 Eh -68684.72623 eV One Electron Energy: -4495.79646354122360 Eh -122336.84126 eV Two Electron Energy: 1971.67906661877669 Eh 53652.11502 eV Virial components: Potential Energy : -1551.95011125078850 Eh -42230.70949 eV Kinetic Energy : 771.17768854623432 Eh 20984.81175 eV Virial Ratio : 2.01244166461352 DFT components: N(Alpha) : 76.000001120713 electrons N(Beta) : 76.000001120713 electrons N(Total) : 152.000002241426 electrons E(XC) : -58.011460914813 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4183e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1521e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3667e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1570e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4913e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 44.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1784, -0.0232, 0.0066) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772422704554 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.3 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000050305 -0.000044146 -0.000010050 2 C : 0.000072931 0.000010392 -0.000048731 3 C : -0.000043763 -0.000010719 -0.000012945 4 C : -0.000037879 -0.000008096 -0.000005346 5 C : 0.000048136 -0.000063659 0.000008723 6 C : 0.000053417 -0.000074899 -0.000163268 7 C : 0.000192527 -0.000310265 0.000127324 8 C : -0.000114926 0.000148256 0.000095468 9 C : 0.000171599 0.000338215 -0.000374701 10 C : -0.000893228 -0.000633326 0.001045994 11 C : 0.000393090 0.000136299 -0.000233167 12 C : -0.000249219 0.000204259 -0.000097543 13 C : 0.000140254 -0.000113493 0.000404660 14 C : 0.000218153 -0.000210992 -0.000074220 15 C : -0.000158212 0.000052606 -0.000000781 16 C : -0.000043754 0.000100675 -0.000363262 17 C : 0.000204756 0.000102002 0.000157551 18 C : 0.000063689 -0.000047678 -0.000086986 19 C : -0.000097402 0.000107143 0.000061346 20 C : -0.000017708 -0.000005494 0.000075710 21 H : -0.000002529 0.000007854 0.000024369 22 H : 0.000000265 -0.000002298 0.000003446 23 H : 0.000013505 0.000006753 -0.000000627 24 H : 0.000003509 0.000008938 -0.000009626 25 H : 0.000045258 -0.000039738 0.000057399 26 H : 0.000018823 0.000006860 0.000029228 27 H : 0.000001222 0.000014287 -0.000017970 28 H : 0.000004024 0.000016371 0.000000471 29 H : -0.000026554 0.000024889 -0.000035933 30 H : -0.000021392 0.000014210 -0.000021586 31 H : -0.000030398 0.000027065 -0.000019570 32 H : -0.000294541 -0.000092954 0.000017610 33 H : 0.000042864 -0.000012715 -0.000006883 34 H : -0.000071386 0.000096298 -0.000066114 35 H : -0.000168371 -0.000145428 -0.000479460 36 H : 0.000067251 0.000007405 -0.000048541 37 H : -0.000065252 0.000006203 -0.000032130 38 H : -0.000079491 -0.000047423 0.000095724 39 H : 0.000019393 0.000046620 0.000008036 40 H : 0.000145135 -0.000052071 0.000102419 41 H : 0.000051712 0.000045937 -0.000017673 42 H : 0.000318122 0.000211529 0.000137973 43 H : -0.000007143 0.000019647 -0.000026349 44 H : 0.000007807 0.000007080 -0.000009915 45 H : 0.000023490 0.000010873 -0.000026414 46 H : 0.000191111 0.000051416 0.000063907 47 H : -0.000071899 0.000051675 -0.000084736 48 H : -0.000030580 0.000035129 -0.000044206 49 H : 0.000030949 -0.000004225 -0.000033952 50 H : 0.000017449 0.000032164 -0.000028233 51 H : -0.000008403 0.000014665 -0.000019578 52 H : 0.000005867 -0.000007343 -0.000016463 53 H : 0.000018027 -0.000036754 -0.000000398 Difference to translation invariance: : 0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0003433875 0.0001736418 0.0001265041 Norm of the Cartesian gradient ... 0.0021161210 RMS gradient ... 0.0001678193 MAX gradient ... 0.0010459942 ------- TIMINGS ------- Total SCF gradient time .... 21.528 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.162 sec ( 0.8%) RI-J Coulomb gradient .... 0.641 sec ( 3.0%) COSX gradient .... 15.295 sec ( 71.0%) XC gradient .... 5.427 sec ( 25.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.772422705 Eh Current gradient norm .... 0.002116121 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.001667335 0.000643974 0.001355899 0.002146304 0.002750340 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00166734 and components: 1. -0.00007469 2. 0.00156982 3. 0.00544154 4. -0.00365138 5. -0.00043571 6. -0.00035901 7. -0.00090938 8. -0.00012802 9. -0.00003502 10. 0.00028511 11. -0.00028037 12. 0.00078330 13. -0.00025477 14. 0.00004462 15. -0.00058011 16. 0.00162680 17. 0.00000734 18. 0.00043808 19. 0.00029865 20. -0.00050115 21. -0.00046187 22. -0.00122900 23. 0.00207140 24. -0.00007256 25. -0.00042170 26. 0.00080068 27. 0.00143116 28. 0.00113981 29. -0.00076955 30. -0.00107552 31. 0.00014198 32. -0.00011415 33. -0.00006728 34. -0.00031002 35. 0.00005934 36. 0.00032559 37. -0.00030225 38. 0.00004817 39. 0.00003740 40. 0.00004527 41. -0.00005129 42. 0.00003319 43. 0.00004272 44. 0.00003124 45. -0.00002199 46. 0.00000196 47. 0.00004831 48. -0.00071650 49. 0.00008294 50. -0.00014389 51. 0.00003969 52. -0.00001685 53. 0.00034448 54. 0.00026894 55. 0.00000094 56. -0.00573086 57. 0.00037190 58. 0.00532937 59. -0.01361819 60. 0.00799759 61. 0.00611652 62. 0.00017196 63. 0.02551106 64. 0.00554442 65. 0.00049899 66. -0.00116877 67. -0.02955547 68. -0.00193432 69. 0.00663686 70. 0.00117880 71. -0.01581661 72. -0.00439990 73. 0.01435737 74. 0.00179598 75. 0.00126053 76. -0.00983864 77. 0.01067471 78. -0.00122426 79. -0.00238832 80. 0.00133824 81. -0.00055529 82. -0.00086581 83. 0.00021799 84. 0.00016339 85. -0.00024830 86. -0.00019817 87. -0.00071346 88. -0.00251389 89. 0.00327380 90. -0.00029297 91. 0.00080980 92. 0.00032867 93. 0.00054976 94. 0.00004671 95. -0.00058115 96. -0.00021884 97. -0.00010655 98. -0.00084841 99. 0.00083389 100. -0.00010322 101. -0.00157820 102. 0.00119439 103. -0.00118147 104. 0.00341750 105. -0.00022181 106. -0.00174865 107. -0.00110825 108. -0.00017965 109. -0.00020829 110. 0.00042400 111. 0.00017121 112. 0.00093292 113. 0.00036552 114. 0.00008448 115. 0.00041505 116. 0.00018814 117. 0.00018842 118. -0.00126249 119. 0.00064262 120. -0.00089586 121. -0.00152645 122. 0.00209183 123. -0.00064705 124. 0.00033403 125. 0.00014366 126. 0.00029155 127. -0.00037076 128. -0.00052478 129. -0.00075949 130. 0.00116767 131. -0.00007096 132. -0.00004485 133. 0.00000357 134. -0.00008288 135. 0.00004610 136. 0.00013222 137. 0.00060267 138. -0.00043374 139. 0.00048499 140. -0.00257528 141. 0.00245611 142. -0.00072439 143. -0.00003167 144. 0.00019850 145. -0.00024358 146. 0.00057473 147. -0.00046212 148. -0.00000042 149. 0.00104048 150. -0.00031753 151. -0.00027220 152. -0.00016085 153. -0.00045120 154. 0.00003685 155. 0.00090062 156. -0.00155507 157. 0.00101899 158. -0.00045240 159. 0.00110651 160. -0.00114446 161. 0.00033363 162. 0.00376497 163. 0.00028928 164. -0.00226773 165. -0.00218586 166. 0.00012589 167. 0.00852554 168. -0.05492608 169. -0.04727107 170. 0.01618055 171. -0.42151324 172. -0.41928025 173. -0.48376304 174. -0.48153005 175. -0.40742492 176. -0.01750793 177. -0.00057462 178. -0.01309256 179. -0.01463712 180. 0.00229620 181. -0.01022174 182. -0.00549350 183. -0.01276661 184. 0.00719473 185. -0.00702690 186. 0.01293445 187. 0.00024621 188. -0.00624567 189. -0.00934613 190. -0.00361388 191. -0.00652367 192. -0.00962414 193. -0.00389188 194. 0.00631886 195. 0.00319779 196. 0.00769593 197. 0.00653114 198. 0.00182072 199. 0.00203300 200. -0.00364635 201. -0.00557623 202. -0.00201090 203. -0.00321567 204. -0.00244157 205. -0.00514556 206. -0.00202389 207. 0.00091774 208. -0.00410256 209. -0.00343300 210. -0.00049136 211. -0.00908450 212. -0.01058218 213. -0.00916034 214. -0.00792817 215. -0.00650633 216. 0.00336715 217. -0.00001371 218. 0.00404460 219. -0.00017205 220. 0.00420295 221. 0.00320881 222. 0.01000093 223. 0.00978693 224. 0.01035107 225. 0.00954657 226. 0.00933257 227. 0.00989671 228. -0.01203602 229. -0.01327648 230. -0.01312320 231. -0.01354811 232. -0.01230764 233. -0.01285158 234. 0.00104871 235. 0.00148818 236. 0.00101855 237. 0.00146216 238. 0.00190164 239. 0.00143201 240. 0.00119129 241. 0.00302244 242. 0.00254302 243. 0.00120209 244. 0.00303325 245. 0.00255382 246. 0.00415935 247. 0.00333227 248. 0.00353586 249. 0.00361533 250. 0.00278825 251. 0.00299184 252. 0.00733048 253. 0.00653894 254. 0.00516615 255. 0.00675819 256. 0.00538540 257. -0.00638754 258. -0.00379701 259. -0.00301929 260. -0.00575316 261. -0.00316262 262. -0.00238490 263. -0.00185601 264. -0.00201067 265. -0.00241078 266. -0.00212855 267. -0.00228321 268. -0.00268332 269. 0.00496719 270. 0.00476745 271. 0.00485952 272. 0.00498519 273. 0.00478546 274. 0.00487752 275. -0.00175534 276. -0.00519295 277. -0.00394037 278. -0.00303507 279. -0.00647268 280. -0.00522010 281. -0.00110361 282. -0.00203489 283. -0.00322032 284. 0.00342535 285. 0.00249407 286. 0.00130864 287. 0.00489125 288. 0.00880990 289. -0.02497771 290. 0.00028014 291. 0.00419879 292. -0.02958882 Lambda that maximizes along the TS mode: 0.00000252 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00011271 step = 0.00011271 In cycle 2: lambdaN = -0.00011406 step = 0.00000135 In cycle 3: lambdaN = -0.00011406 step = 0.00000000 Lambda that minimizes along all other modes: -0.00011406 The final length of the internal step .... 0.2608 Converting the step to Cartesian space: Initial RMS(Int)= 0.0152604792 Transforming coordinates: Iter 0: RMS(Cart)= 0.0473594015 RMS(Int)= 0.0152769343 Iter 5: RMS(Cart)= 0.0000000103 RMS(Int)= 0.0000000065 done Storing new coordinates .... done The predicted energy change is .... -0.000059559 Previously predicted energy change .... -0.000555999 Actually observed energy change .... -0.000478764 Ratio of predicted to observed change .... 0.861087707 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004787636 0.0000050000 NO RMS gradient 0.0001615143 0.0001000000 NO MAX gradient 0.0008384273 0.0003000000 NO RMS step 0.0152604792 0.0020000000 NO MAX step 0.0545974518 0.0040000000 NO ........................................................ Max(Bonds) 0.0040 Max(Angles) 1.00 Max(Dihed) 3.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000064 0.0001 1.3312 2. B(C 2,C 1) 1.5236 0.000049 -0.0002 1.5235 3. B(C 3,C 2) 1.5369 0.000080 -0.0002 1.5367 4. B(C 4,C 2) 1.5421 0.000023 0.0005 1.5426 5. B(C 5,C 4) 1.5280 0.000076 -0.0001 1.5280 6. B(C 6,C 5) 1.5396 0.000022 -0.0000 1.5395 7. B(C 7,C 6) 1.5657 0.000061 -0.0025 1.5631 8. B(C 8,C 6) 1.4751 0.000112 0.0006 1.4758 9. B(C 9,C 8) 1.4704 -0.000100 -0.0003 1.4701 10. B(C 10,C 9) 1.5209 -0.000496 -0.0005 1.5204 11. B(C 11,C 10) 1.5316 -0.000181 -0.0009 1.5307 12. B(C 12,C 11) 1.5519 -0.000010 0.0013 1.5532 13. B(C 13,C 12) 1.5366 -0.000275 -0.0005 1.5360 14. B(C 14,C 12) 1.5313 0.000010 -0.0001 1.5312 15. B(C 15,C 8) 1.4636 -0.000477 -0.0003 1.4633 16. B(C 15,C 12) 1.5794 -0.000316 0.0040 1.5834 17. B(C 16,C 15) 1.5311 -0.000142 -0.0006 1.5305 18. B(C 17,C 16) 1.5419 -0.000134 0.0008 1.5426 19. B(C 18,C 17) 1.5285 -0.000172 0.0008 1.5293 20. B(C 18,C 6) 1.5626 -0.000004 0.0021 1.5648 21. B(C 19,C 18) 1.5310 -0.000014 0.0003 1.5313 22. B(C 19,C 2) 1.5370 -0.000078 0.0003 1.5373 23. B(H 20,C 0) 1.0942 0.000021 -0.0001 1.0941 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0960 -0.000007 0.0000 1.0960 26. B(H 23,C 3) 1.0992 -0.000007 -0.0000 1.0992 27. B(H 24,C 3) 1.1002 -0.000004 -0.0001 1.1002 28. B(H 25,C 3) 1.0990 0.000022 -0.0001 1.0989 29. B(H 26,C 4) 1.1000 0.000007 0.0000 1.1000 30. B(H 27,C 4) 1.1019 -0.000002 -0.0001 1.1018 31. B(H 28,C 5) 1.1019 -0.000038 -0.0001 1.1018 32. B(H 29,C 5) 1.1012 0.000024 0.0002 1.1014 33. B(H 30,C 7) 1.0979 -0.000019 -0.0003 1.0977 34. B(H 31,C 7) 1.0974 0.000290 -0.0008 1.0965 35. B(H 32,C 7) 1.0987 -0.000017 0.0002 1.0989 36. B(H 33,C 9) 1.0995 -0.000045 0.0008 1.1003 37. B(H 34,C 9) 1.1154 0.000329 0.0000 1.1155 38. B(H 35,C 10) 1.1016 -0.000016 0.0002 1.1017 39. B(H 36,C 10) 1.0971 0.000002 0.0000 1.0971 40. B(H 37,C 11) 1.0997 -0.000027 0.0001 1.0998 41. B(H 38,C 11) 1.0989 -0.000018 -0.0001 1.0988 42. B(H 39,C 13) 1.0993 -0.000023 0.0000 1.0994 43. B(H 40,C 13) 1.0991 -0.000032 0.0001 1.0992 44. B(H 41,C 13) 1.1015 0.000318 0.0002 1.1016 45. B(H 42,C 14) 1.0982 0.000007 -0.0000 1.0982 46. B(H 43,C 14) 1.0995 -0.000005 0.0000 1.0996 47. B(H 44,C 14) 1.1005 -0.000024 0.0000 1.1006 48. B(H 45,C 15) 1.1241 0.000092 -0.0019 1.1222 49. B(H 46,C 16) 1.0969 -0.000053 0.0001 1.0971 50. B(H 47,C 16) 1.0993 0.000057 -0.0002 1.0991 51. B(H 48,C 17) 1.0984 -0.000006 0.0001 1.0984 52. B(H 49,C 17) 1.1001 0.000025 -0.0000 1.1000 53. B(H 50,C 18) 1.1037 -0.000022 -0.0000 1.1037 54. B(H 51,C 19) 1.1026 0.000003 0.0000 1.1026 55. B(H 52,C 19) 1.1038 -0.000000 -0.0001 1.1037 56. A(C 1,C 0,H 20) 122.10 -0.000017 0.03 122.13 57. A(H 20,C 0,H 21) 116.72 0.000008 -0.00 116.72 58. A(C 1,C 0,H 21) 121.18 0.000009 -0.02 121.15 59. A(C 0,C 1,C 2) 124.81 -0.000038 0.06 124.87 60. A(C 2,C 1,H 22) 116.51 0.000033 -0.04 116.48 61. A(C 0,C 1,H 22) 118.68 0.000005 -0.02 118.65 62. A(C 3,C 2,C 4) 111.14 0.000092 -0.06 111.08 63. A(C 1,C 2,C 4) 109.22 -0.000006 -0.07 109.15 64. A(C 3,C 2,C 19) 110.80 -0.000011 -0.02 110.77 65. A(C 4,C 2,C 19) 107.80 -0.000067 0.08 107.88 66. A(C 1,C 2,C 19) 108.50 0.000052 -0.03 108.48 67. A(C 1,C 2,C 3) 109.32 -0.000059 0.10 109.42 68. A(H 23,C 3,H 24) 107.80 -0.000043 0.02 107.82 69. A(C 2,C 3,H 24) 112.97 0.000125 -0.07 112.89 70. A(C 2,C 3,H 23) 110.18 -0.000055 0.03 110.21 71. A(C 2,C 3,H 25) 110.52 0.000026 0.02 110.55 72. A(H 23,C 3,H 25) 107.57 -0.000032 0.03 107.60 73. A(H 24,C 3,H 25) 107.60 -0.000029 -0.03 107.58 74. A(C 5,C 4,H 27) 110.26 -0.000011 0.11 110.37 75. A(H 26,C 4,H 27) 105.87 -0.000010 -0.02 105.85 76. A(C 5,C 4,H 26) 108.94 -0.000011 0.04 108.98 77. A(C 2,C 4,H 26) 109.65 0.000007 -0.08 109.57 78. A(C 2,C 4,C 5) 112.98 0.000029 -0.10 112.89 79. A(C 2,C 4,H 27) 108.90 -0.000007 0.05 108.95 80. A(C 4,C 5,H 28) 108.84 -0.000049 -0.21 108.64 81. A(C 4,C 5,C 6) 112.90 0.000116 -0.02 112.89 82. A(C 4,C 5,H 29) 109.42 -0.000001 0.14 109.56 83. A(H 28,C 5,H 29) 106.83 0.000002 0.02 106.85 84. A(C 6,C 5,H 29) 109.83 -0.000039 0.02 109.85 85. A(C 6,C 5,H 28) 108.82 -0.000036 0.04 108.87 86. A(C 8,C 6,C 18) 108.03 0.000182 -0.54 107.49 87. A(C 7,C 6,C 18) 111.21 0.000032 -0.07 111.14 88. A(C 5,C 6,C 18) 110.84 -0.000166 -0.16 110.68 89. A(C 7,C 6,C 8) 102.32 -0.000375 1.00 103.32 90. A(C 5,C 6,C 8) 114.04 0.000188 -0.12 113.92 91. A(C 5,C 6,C 7) 110.12 0.000133 -0.03 110.09 92. A(H 30,C 7,H 32) 108.23 -0.000063 -0.06 108.17 93. A(C 6,C 7,H 32) 110.43 -0.000019 0.05 110.48 94. A(H 30,C 7,H 31) 108.07 0.000029 0.03 108.09 95. A(C 6,C 7,H 31) 113.39 -0.000050 -0.07 113.33 96. A(C 6,C 7,H 30) 107.78 0.000065 0.07 107.85 97. A(H 31,C 7,H 32) 108.80 0.000038 -0.03 108.76 98. A(C 6,C 8,C 9) 121.99 0.000646 -0.20 121.78 99. A(C 6,C 8,C 15) 121.17 -0.000254 0.19 121.35 100. A(C 9,C 8,C 15) 116.84 -0.000391 0.01 116.84 101. A(C 8,C 9,C 10) 114.57 0.000796 -0.02 114.55 102. A(C 10,C 9,H 34) 111.81 -0.000102 0.33 112.14 103. A(H 33,C 9,H 34) 103.56 0.000128 -0.40 103.16 104. A(C 8,C 9,H 34) 102.70 -0.000496 0.40 103.10 105. A(C 10,C 9,H 33) 112.87 -0.000183 0.06 112.93 106. A(C 8,C 9,H 33) 110.33 -0.000238 -0.39 109.94 107. A(C 9,C 10,C 11) 113.15 -0.000462 -0.23 112.92 108. A(H 35,C 10,H 36) 105.93 -0.000010 -0.03 105.90 109. A(C 11,C 10,H 36) 110.72 -0.000055 -0.05 110.67 110. A(C 9,C 10,H 36) 109.37 0.000163 0.17 109.54 111. A(C 11,C 10,H 35) 110.02 0.000304 0.00 110.02 112. A(C 9,C 10,H 35) 107.35 0.000095 0.15 107.49 113. A(C 10,C 11,C 12) 114.43 -0.000240 0.05 114.47 114. A(H 37,C 11,H 38) 105.93 -0.000138 0.04 105.97 115. A(C 12,C 11,H 38) 109.70 0.000153 0.11 109.81 116. A(C 10,C 11,H 38) 108.28 0.000206 0.05 108.33 117. A(C 12,C 11,H 37) 108.18 0.000128 0.04 108.22 118. A(C 10,C 11,H 37) 109.99 -0.000105 -0.29 109.71 119. A(C 11,C 12,C 14) 109.07 -0.000269 0.16 109.23 120. A(C 11,C 12,C 13) 109.78 -0.000051 -0.18 109.60 121. A(C 14,C 12,C 15) 109.56 0.000229 -0.33 109.23 122. A(C 13,C 12,C 15) 108.67 -0.000838 0.28 108.95 123. A(C 11,C 12,C 15) 110.75 0.000535 -0.06 110.69 124. A(C 13,C 12,C 14) 108.99 0.000396 0.12 109.11 125. A(H 39,C 13,H 41) 108.32 0.000120 0.06 108.38 126. A(H 40,C 13,H 41) 107.02 0.000169 0.04 107.06 127. A(C 12,C 13,H 41) 112.53 -0.000375 -0.14 112.39 128. A(H 39,C 13,H 40) 107.17 0.000089 -0.07 107.10 129. A(C 12,C 13,H 40) 109.36 0.000211 -0.12 109.25 130. A(C 12,C 13,H 39) 112.17 -0.000177 0.21 112.39 131. A(H 43,C 14,H 44) 107.80 0.000049 -0.01 107.79 132. A(H 42,C 14,H 44) 108.75 0.000002 -0.01 108.75 133. A(C 12,C 14,H 44) 111.40 -0.000018 0.01 111.41 134. A(H 42,C 14,H 43) 107.45 0.000006 -0.00 107.45 135. A(C 12,C 14,H 43) 108.86 0.000004 -0.00 108.86 136. A(C 12,C 14,H 42) 112.40 -0.000038 0.01 112.41 137. A(C 12,C 15,C 16) 114.54 -0.000062 0.08 114.62 138. A(C 8,C 15,C 16) 117.72 0.000160 -0.06 117.66 139. A(C 16,C 15,H 45) 108.65 0.000079 0.18 108.83 140. A(C 12,C 15,H 45) 104.66 0.000202 -0.58 104.07 141. A(C 8,C 15,H 45) 96.51 -0.000090 0.75 97.26 142. A(C 8,C 15,C 12) 112.21 -0.000250 -0.30 111.92 143. A(C 15,C 16,C 17) 116.06 0.000112 -0.11 115.96 144. A(H 46,C 16,H 47) 105.08 -0.000020 0.04 105.11 145. A(C 17,C 16,H 47) 109.45 -0.000031 -0.01 109.44 146. A(C 15,C 16,H 47) 107.77 -0.000069 0.18 107.95 147. A(C 17,C 16,H 46) 110.46 0.000033 -0.11 110.34 148. A(C 15,C 16,H 46) 107.42 -0.000039 0.03 107.46 149. A(C 16,C 17,C 18) 115.02 -0.000109 0.23 115.25 150. A(C 18,C 17,H 49) 108.41 -0.000057 0.04 108.45 151. A(C 16,C 17,H 49) 109.02 0.000018 -0.11 108.91 152. A(C 18,C 17,H 48) 108.06 0.000028 -0.11 107.95 153. A(C 16,C 17,H 48) 110.28 0.000106 -0.05 110.22 154. A(H 48,C 17,H 49) 105.63 0.000022 -0.02 105.61 155. A(C 6,C 18,C 17) 112.33 -0.000052 0.13 112.45 156. A(C 19,C 18,H 50) 107.96 0.000037 0.01 107.97 157. A(C 17,C 18,H 50) 108.78 0.000066 -0.01 108.77 158. A(C 6,C 18,H 50) 105.77 -0.000027 -0.01 105.76 159. A(C 17,C 18,C 19) 110.30 -0.000194 0.06 110.36 160. A(C 6,C 18,C 19) 111.48 0.000181 -0.18 111.30 161. A(H 51,C 19,H 52) 105.82 -0.000057 0.03 105.85 162. A(C 18,C 19,H 52) 108.85 0.000037 -0.06 108.78 163. A(C 2,C 19,H 52) 108.67 0.000015 0.02 108.70 164. A(C 18,C 19,H 51) 108.05 0.000026 -0.02 108.03 165. A(C 2,C 19,H 51) 109.70 -0.000012 -0.02 109.68 166. A(C 2,C 19,C 18) 115.33 -0.000012 0.04 115.38 167. D(H 22,C 1,C 0,H 21) 0.09 0.000002 -0.03 0.06 168. D(C 2,C 1,C 0,H 21) -179.58 -0.000010 0.19 -179.40 169. D(C 2,C 1,C 0,H 20) 0.66 0.000006 0.14 0.80 170. D(H 22,C 1,C 0,H 20) -179.67 0.000017 -0.08 -179.75 171. D(C 4,C 2,C 1,C 0) 63.31 0.000058 1.21 64.52 0.42 172. D(C 3,C 2,C 1,C 0) -58.49 -0.000014 1.27 -57.22 0.42 173. D(C 4,C 2,C 1,H 22) -116.37 0.000047 1.42 -114.95 0.48 174. D(C 3,C 2,C 1,H 22) 121.83 -0.000025 1.48 123.31 0.48 175. D(C 19,C 2,C 1,C 0) -179.43 0.000004 1.25 -178.17 0.41 176. D(H 24,C 3,C 2,C 19) -58.73 0.000033 -0.12 -58.85 177. D(H 24,C 3,C 2,C 1) -178.26 0.000014 -0.14 -178.39 178. D(H 24,C 3,C 2,C 4) 61.11 0.000002 -0.08 61.03 179. D(H 23,C 3,C 2,C 19) 61.90 0.000024 -0.13 61.78 180. D(H 23,C 3,C 2,C 1) -57.63 0.000005 -0.14 -57.77 181. D(H 23,C 3,C 2,C 4) -178.26 -0.000007 -0.08 -178.35 182. D(H 26,C 4,C 2,C 19) 176.83 -0.000001 -0.23 176.59 183. D(H 26,C 4,C 2,C 3) 55.23 0.000000 -0.22 55.01 184. D(H 26,C 4,C 2,C 1) -65.47 0.000020 -0.26 -65.73 185. D(C 5,C 4,C 2,C 3) -66.49 -0.000011 -0.14 -66.63 186. D(C 5,C 4,C 2,C 1) 172.81 0.000009 -0.18 172.63 187. D(C 5,C 4,C 2,C 19) 55.11 -0.000012 -0.16 54.95 188. D(H 28,C 5,C 4,H 27) -173.42 0.000014 -0.23 -173.66 189. D(H 28,C 5,C 4,H 26) -57.65 -0.000009 -0.17 -57.82 190. D(H 28,C 5,C 4,C 2) 64.47 0.000011 -0.31 64.15 191. D(C 6,C 5,C 4,H 27) 65.63 0.000018 -0.13 65.49 192. D(C 6,C 5,C 4,H 26) -178.60 -0.000005 -0.07 -178.67 193. D(C 6,C 5,C 4,C 2) -56.48 0.000015 -0.21 -56.70 194. D(C 7,C 6,C 5,H 29) 50.88 -0.000141 0.95 51.82 195. D(C 8,C 6,C 5,C 4) 174.11 0.000076 -0.39 173.72 196. D(C 7,C 6,C 5,C 4) -71.54 -0.000193 0.77 -70.77 197. D(C 7,C 6,C 5,H 28) 167.50 -0.000181 1.01 168.51 198. D(C 8,C 6,C 5,H 29) -63.47 0.000128 -0.21 -63.68 199. D(C 8,C 6,C 5,H 28) 53.15 0.000088 -0.15 53.00 200. D(H 31,C 7,C 6,C 8) -51.13 0.000079 -1.42 -52.55 201. D(H 31,C 7,C 6,C 5) -172.74 0.000008 -1.82 -174.55 202. D(H 30,C 7,C 6,C 18) -55.58 0.000054 -1.58 -57.16 203. D(H 30,C 7,C 6,C 8) -170.70 0.000030 -1.46 -172.17 204. D(H 31,C 7,C 6,C 18) 63.99 0.000104 -1.54 62.46 205. D(H 30,C 7,C 6,C 5) 67.69 -0.000042 -1.86 65.83 206. D(C 15,C 8,C 6,C 7) 80.15 -0.000041 -1.65 78.50 207. D(C 15,C 8,C 6,C 5) -160.97 -0.000024 -1.12 -162.09 208. D(C 9,C 8,C 6,C 18) 141.71 0.000122 -2.15 139.56 209. D(C 9,C 8,C 6,C 7) -100.87 0.000054 -1.96 -102.83 210. D(C 9,C 8,C 6,C 5) 18.01 0.000070 -1.44 16.58 211. D(H 34,C 9,C 8,C 6) 74.37 -0.000150 -2.75 71.62 212. D(H 33,C 9,C 8,C 15) 143.53 0.000122 -2.65 140.88 213. D(H 33,C 9,C 8,C 6) -35.49 0.000030 -2.34 -37.84 214. D(C 10,C 9,C 8,C 15) 14.84 -0.000084 -2.41 12.43 215. D(C 10,C 9,C 8,C 6) -164.18 -0.000176 -2.11 -166.29 216. D(H 35,C 10,C 9,H 33) -58.14 -0.000130 0.38 -57.76 217. D(H 35,C 10,C 9,C 8) 69.26 0.000071 -0.09 69.17 218. D(C 11,C 10,C 9,H 34) 64.00 -0.000262 0.67 64.66 219. D(C 11,C 10,C 9,C 8) -52.32 -0.000086 -0.05 -52.37 220. D(H 35,C 10,C 9,H 34) -174.42 -0.000105 0.62 -173.80 221. D(C 11,C 10,C 9,H 33) -179.72 -0.000287 0.42 -179.30 222. D(H 37,C 11,C 10,H 36) 33.59 -0.000042 2.67 36.26 223. D(H 37,C 11,C 10,H 35) 150.34 0.000097 2.61 152.95 224. D(H 37,C 11,C 10,C 9) -89.59 0.000124 2.64 -86.95 225. D(C 12,C 11,C 10,H 36) 155.59 -0.000126 2.53 158.13 226. D(C 12,C 11,C 10,H 35) -87.66 0.000013 2.47 -85.18 227. D(C 12,C 11,C 10,C 9) 32.41 0.000040 2.51 34.91 228. D(C 13,C 12,C 11,C 10) -101.04 0.000505 -2.68 -103.72 229. D(C 13,C 12,C 11,H 37) 21.94 0.000301 -2.98 18.96 230. D(C 14,C 12,C 11,H 38) 17.70 -0.000001 -3.00 14.70 231. D(C 14,C 12,C 11,H 37) -97.41 0.000011 -3.13 -100.54 232. D(C 14,C 12,C 11,C 10) 139.60 0.000215 -2.82 136.78 233. D(C 13,C 12,C 11,H 38) 137.05 0.000289 -2.85 134.20 234. D(H 40,C 13,C 12,C 15) 176.50 0.000029 0.28 176.78 235. D(H 40,C 13,C 12,C 14) 57.16 0.000012 0.45 57.61 236. D(H 40,C 13,C 12,C 11) -62.24 0.000130 0.28 -61.97 237. D(H 39,C 13,C 12,C 15) 57.74 -0.000110 0.31 58.05 238. D(H 39,C 13,C 12,C 14) -61.60 -0.000127 0.47 -61.12 239. D(H 39,C 13,C 12,C 11) 179.00 -0.000009 0.30 179.30 240. D(H 43,C 14,C 12,C 15) 173.95 0.000421 0.39 174.33 241. D(H 43,C 14,C 12,C 13) -67.27 -0.000227 0.61 -66.66 242. D(H 43,C 14,C 12,C 11) 52.57 -0.000212 0.56 53.14 243. D(H 42,C 14,C 12,C 15) -67.13 0.000407 0.39 -66.75 244. D(H 42,C 14,C 12,C 13) 51.65 -0.000240 0.61 52.26 245. D(H 42,C 14,C 12,C 11) 171.49 -0.000226 0.56 172.05 246. D(C 16,C 15,C 12,C 14) 45.87 -0.000072 0.64 46.51 247. D(C 16,C 15,C 12,C 13) -73.11 -0.000188 0.51 -72.60 248. D(C 16,C 15,C 12,C 11) 166.23 0.000082 0.59 166.82 249. D(C 8,C 15,C 12,C 14) -176.49 -0.000172 0.29 -176.20 250. D(C 8,C 15,C 12,C 13) 64.53 -0.000288 0.17 64.69 251. D(C 8,C 15,C 12,C 11) -56.14 -0.000019 0.25 -55.89 252. D(H 45,C 15,C 8,C 6) 109.14 0.000050 2.41 111.56 253. D(C 16,C 15,C 8,C 9) 175.05 -0.000147 2.06 177.11 254. D(C 16,C 15,C 8,C 6) -5.92 -0.000046 1.76 -4.16 255. D(C 12,C 15,C 8,C 9) 38.88 0.000067 2.35 41.23 256. D(C 12,C 15,C 8,C 6) -142.09 0.000167 2.05 -140.04 257. D(H 46,C 16,C 15,H 45) 43.86 0.000126 -1.13 42.73 258. D(H 46,C 16,C 15,C 12) -72.74 -0.000143 -0.57 -73.31 259. D(H 46,C 16,C 15,C 8) 152.07 0.000151 -0.11 151.96 260. D(C 17,C 16,C 15,H 45) -80.29 0.000035 -0.93 -81.22 261. D(C 17,C 16,C 15,C 12) 163.12 -0.000235 -0.37 162.75 262. D(C 17,C 16,C 15,C 8) 27.93 0.000059 0.09 28.02 263. D(H 48,C 17,C 16,H 47) -118.77 0.000006 -1.41 -120.18 264. D(H 48,C 17,C 16,H 46) -3.55 -0.000017 -1.43 -4.98 265. D(H 48,C 17,C 16,C 15) 119.01 0.000042 -1.56 117.45 266. D(C 18,C 17,C 16,H 47) 118.73 -0.000035 -1.39 117.35 267. D(C 18,C 17,C 16,H 46) -126.04 -0.000058 -1.42 -127.46 268. D(C 18,C 17,C 16,C 15) -3.48 0.000001 -1.54 -5.02 269. D(C 19,C 18,C 17,H 49) -43.23 -0.000042 1.41 -41.81 270. D(C 19,C 18,C 17,H 48) 70.80 -0.000031 1.36 72.16 271. D(C 19,C 18,C 17,C 16) -165.52 0.000052 1.36 -164.16 272. D(C 6,C 18,C 17,H 49) 81.80 0.000009 1.32 83.12 273. D(C 6,C 18,C 17,H 48) -164.17 0.000020 1.26 -162.91 274. D(C 6,C 18,C 17,C 16) -40.50 0.000104 1.27 -39.23 275. D(C 19,C 18,C 6,C 8) -175.09 -0.000144 0.23 -174.87 276. D(C 19,C 18,C 6,C 7) 73.37 0.000185 -0.63 72.74 277. D(C 19,C 18,C 6,C 5) -49.48 0.000110 -0.43 -49.91 278. D(C 17,C 18,C 6,C 8) 60.53 0.000013 0.19 60.72 279. D(C 17,C 18,C 6,C 7) -51.01 0.000342 -0.66 -51.67 280. D(C 17,C 18,C 6,C 5) -173.86 0.000266 -0.46 -174.32 281. D(H 51,C 19,C 18,H 50) 60.69 -0.000030 0.23 60.92 282. D(H 51,C 19,C 18,C 17) -58.05 -0.000020 0.20 -57.84 283. D(H 51,C 19,C 18,C 6) 176.44 0.000059 0.13 176.57 284. D(C 2,C 19,C 18,H 50) -62.44 -0.000025 0.24 -62.20 285. D(C 2,C 19,C 18,C 17) 178.82 -0.000016 0.21 179.04 286. D(C 2,C 19,C 18,C 6) 53.31 0.000063 0.14 53.45 287. D(H 51,C 19,C 2,C 4) -176.94 -0.000015 0.10 -176.84 288. D(H 51,C 19,C 2,C 3) -55.13 0.000048 0.06 -55.07 289. D(H 51,C 19,C 2,C 1) 64.89 0.000001 0.15 65.04 290. D(C 18,C 19,C 2,C 4) -54.69 -0.000000 0.09 -54.60 291. D(C 18,C 19,C 2,C 3) 67.12 0.000063 0.06 67.18 292. D(C 18,C 19,C 2,C 1) -172.86 0.000016 0.15 -172.71 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.817 %) Internal coordinates : 0.000 s ( 0.184 %) B/P matrices and projection : 0.011 s (46.004 %) Hessian update/contruction : 0.002 s ( 6.575 %) Making the step : 0.006 s (25.328 %) Converting the step to Cartesian: 0.001 s ( 2.844 %) Storing new data : 0.000 s ( 0.188 %) Checking convergence : 0.000 s ( 0.167 %) Final printing : 0.003 s (10.884 %) Total time : 0.023 s Time for energy+gradient : 73.363 s Time for complete geometry iter : 73.574 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.632313 -0.286691 -1.470913 C 4.448960 -0.895653 -1.438737 C 3.296658 -0.511798 -0.519075 C 3.765908 -0.577682 0.942726 C 2.810207 0.906389 -0.882238 C 1.540547 1.308813 -0.133481 C 0.377140 0.325461 -0.356224 C -0.160375 0.452231 -1.818547 C -0.812656 0.609233 0.469186 C -1.005920 1.906809 1.132542 C -2.098000 1.917616 2.190668 C -3.432793 1.374501 1.674351 C -3.300476 0.218194 0.645894 C -3.573249 0.752646 -0.768077 C -4.324583 -0.871158 0.976113 C -1.845077 -0.403772 0.688973 C -1.698704 -1.738319 -0.045992 C -0.255946 -2.167263 -0.384437 C 0.825821 -1.140876 -0.044646 C 2.133283 -1.486773 -0.762739 H 5.873698 0.551074 -0.809974 H 6.413066 -0.606590 -2.162619 H 4.269546 -1.732170 -2.123805 H 4.136574 -1.585511 1.177530 H 2.967006 -0.337268 1.659894 H 4.590326 0.128131 1.115348 H 3.602942 1.635873 -0.660047 H 2.647349 0.961103 -1.970594 H 1.766846 1.354969 0.943866 H 1.237353 2.322385 -0.439683 H 0.632789 0.116261 -2.498893 H -1.052107 -0.157211 -2.007721 H -0.392236 1.500395 -2.053508 H -0.042636 2.285144 1.506147 H -1.236127 2.592856 0.283659 H -1.744857 1.307821 3.037594 H -2.219360 2.935083 2.582757 H -4.008102 2.186913 1.206814 H -4.026993 1.040467 2.536190 H -3.479091 -0.028204 -1.536235 H -4.603048 1.133683 -0.819019 H -2.906193 1.587011 -1.037304 H -4.372648 -1.648984 0.202335 H -5.321590 -0.412632 1.044978 H -4.106158 -1.347838 1.943757 H -1.651203 -0.569065 1.781893 H -2.191980 -2.505701 0.563379 H -2.290248 -1.682731 -0.970615 H -0.007435 -3.104714 0.131330 H -0.194446 -2.395180 -1.458833 H 1.015779 -1.171765 1.042148 H 2.431098 -2.503856 -0.458319 H 1.939031 -1.541657 -1.847800 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.643529 -0.541768 -2.779623 1 C 6.0000 0 12.011 8.407315 -1.692540 -2.718818 2 C 6.0000 0 12.011 6.229782 -0.967158 -0.980909 3 C 6.0000 0 12.011 7.116534 -1.091660 1.781495 4 C 6.0000 0 12.011 5.310522 1.712827 -1.667188 5 C 6.0000 0 12.011 2.911212 2.473298 -0.252242 6 C 6.0000 0 12.011 0.712691 0.615033 -0.673165 7 C 6.0000 0 12.011 -0.303065 0.854592 -3.436555 8 C 6.0000 0 12.011 -1.535698 1.151283 0.886633 9 C 6.0000 0 12.011 -1.900914 3.603346 2.140194 10 C 6.0000 0 12.011 -3.964645 3.623770 4.139762 11 C 6.0000 0 12.011 -6.487038 2.597431 3.164065 12 C 6.0000 0 12.011 -6.236996 0.412326 1.220562 13 C 6.0000 0 12.011 -6.752463 1.422296 -1.451455 14 C 6.0000 0 12.011 -8.172277 -1.646250 1.844587 15 C 6.0000 0 12.011 -3.486691 -0.763018 1.301970 16 C 6.0000 0 12.011 -3.210085 -3.284946 -0.086911 17 C 6.0000 0 12.011 -0.483669 -4.095533 -0.726481 18 C 6.0000 0 12.011 1.560575 -2.155942 -0.084369 19 C 6.0000 0 12.011 4.031320 -2.809594 -1.441367 20 H 1.0000 0 1.008 11.099681 1.041378 -1.530630 21 H 1.0000 0 1.008 12.118939 -1.146290 -4.086757 22 H 1.0000 0 1.008 8.068272 -3.273326 -4.013410 23 H 1.0000 0 1.008 7.816993 -2.996182 2.225210 24 H 1.0000 0 1.008 5.606829 -0.637344 3.136745 25 H 1.0000 0 1.008 8.674460 0.242133 2.107702 26 H 1.0000 0 1.008 6.808573 3.091352 -1.247308 27 H 1.0000 0 1.008 5.002764 1.816221 -3.723882 28 H 1.0000 0 1.008 3.338855 2.560520 1.783649 29 H 1.0000 0 1.008 2.338258 4.388671 -0.830881 30 H 1.0000 0 1.008 1.195798 0.219702 -4.722223 31 H 1.0000 0 1.008 -1.988193 -0.297085 -3.794043 32 H 1.0000 0 1.008 -0.741218 2.835336 -3.880568 33 H 1.0000 0 1.008 -0.080571 4.318296 2.846206 34 H 1.0000 0 1.008 -2.335942 4.899788 0.536038 35 H 1.0000 0 1.008 -3.297301 2.471424 5.740221 36 H 1.0000 0 1.008 -4.193983 5.546504 4.880703 37 H 1.0000 0 1.008 -7.574215 4.132666 2.280549 38 H 1.0000 0 1.008 -7.609914 1.966197 4.792705 39 H 1.0000 0 1.008 -6.574530 -0.053298 -2.903063 40 H 1.0000 0 1.008 -8.698500 2.142351 -1.547722 41 H 1.0000 0 1.008 -5.491908 2.999017 -1.960221 42 H 1.0000 0 1.008 -8.263108 -3.116129 0.382358 43 H 1.0000 0 1.008 -10.056347 -0.779762 1.974722 44 H 1.0000 0 1.008 -7.759514 -2.547045 3.673168 45 H 1.0000 0 1.008 -3.120321 -1.075378 3.367290 46 H 1.0000 0 1.008 -4.142242 -4.735089 1.064633 47 H 1.0000 0 1.008 -4.327942 -3.179901 -1.834196 48 H 1.0000 0 1.008 -0.014051 -5.867059 0.248178 49 H 1.0000 0 1.008 -0.367450 -4.526234 -2.756795 50 H 1.0000 0 1.008 1.919544 -2.214316 1.969375 51 H 1.0000 0 1.008 4.594109 -4.731603 -0.866097 52 H 1.0000 0 1.008 3.664237 -2.913309 -3.491835 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331238452203 0.00000000 0.00000000 C 2 1 0 1.523456904379 124.86753559 0.00000000 C 3 2 1 1.536684044724 109.41929251 302.77672447 C 3 2 1 1.542652789953 109.14937716 64.51886154 C 5 3 2 1.527946005193 112.87937877 172.63336021 C 6 5 3 1.539516300820 112.88128850 303.29942538 C 7 6 5 1.563132129932 110.08494787 289.22105908 C 7 6 5 1.475615806099 113.92598983 173.71225993 C 9 7 6 1.470066453573 121.88082358 16.57498042 C 10 9 7 1.520652808692 114.49909175 193.72320119 C 11 10 9 1.530760947299 112.89240400 307.64868059 C 12 11 10 1.553151313480 114.40651753 34.90690928 C 13 12 11 1.536020221003 109.59611002 256.29140836 C 13 12 11 1.531184327319 109.26136487 136.79149060 C 9 7 6 1.463002817766 121.32392060 197.91357878 C 16 9 7 1.530559978555 117.65279883 355.84022888 C 17 16 9 1.542753219188 115.92599854 28.01274431 C 18 17 16 1.529427645096 115.22214090 354.98154216 C 19 18 17 1.531260411640 110.37400004 195.84769130 H 1 2 3 1.094055348089 122.12740592 0.79942334 H 1 2 3 1.091039822672 121.15191047 180.60467291 H 2 1 3 1.096023462712 118.65499451 179.45425573 H 4 3 2 1.099202889071 110.21150491 302.22892969 H 4 3 2 1.100169013555 112.89172561 181.60577009 H 4 3 2 1.098925114522 110.54705450 61.04977450 H 5 3 2 1.099974073495 109.56437987 294.27289497 H 5 3 2 1.101832423952 108.95311389 49.64587685 H 6 5 3 1.101824844260 108.63395285 64.14918529 H 6 5 3 1.101369712307 109.56597938 180.53765929 H 8 7 6 1.097659382096 107.85084797 65.82159252 H 8 7 6 1.096535716277 113.32612920 185.43922485 H 8 7 6 1.098915586053 110.48307069 307.78302197 H 10 9 7 1.100288687927 109.97615390 322.16363062 H 10 9 7 1.115463071565 103.09694502 71.62737979 H 11 10 9 1.101745973667 107.50392621 69.17518824 H 11 10 9 1.097133075347 109.55474623 183.81659319 H 12 11 10 1.099811018050 109.72048594 273.05022972 H 12 11 10 1.098826767795 108.35109337 157.78515795 H 14 13 12 1.099390724842 112.38651412 179.28477953 H 14 13 12 1.099212727791 109.24726241 298.01452573 H 14 13 12 1.101640969769 112.39369300 56.69945618 H 15 13 12 1.098206068682 112.40895865 172.06226342 H 15 13 12 1.099550520148 108.86165769 53.14405311 H 15 13 12 1.100575934610 111.40848478 294.41228376 H 16 9 7 1.122223033633 97.26045529 111.56295016 H 17 16 9 1.097055264825 107.46856924 151.96313219 H 17 16 9 1.099064707997 107.96313267 264.87436550 H 18 17 16 1.098448226519 110.23393144 117.45719477 H 18 17 16 1.100025118194 108.91456755 232.89345577 H 19 18 17 1.103702801028 108.76677040 77.56995938 H 20 19 18 1.102643647736 108.02968724 302.15365866 H 20 19 18 1.103677344713 108.78376259 56.61350071 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515676093609 0.00000000 0.00000000 C 2 1 0 2.878916326108 124.86753559 0.00000000 C 3 2 1 2.903911998895 109.41929251 302.77672447 C 3 2 1 2.915191292741 109.14937716 64.51886154 C 5 3 2 2.887399497233 112.87937877 172.63336021 C 6 5 3 2.909264187257 112.88128850 303.29942538 C 7 6 5 2.953891636705 110.08494787 289.22105908 C 7 6 5 2.788509752412 113.92598983 173.71225993 C 9 7 6 2.778022995918 121.88082358 16.57498042 C 10 9 7 2.873617353205 114.49909175 193.72320119 C 11 10 9 2.892718966897 112.89240400 307.64868059 C 12 11 10 2.935030627017 114.40651753 34.90690928 C 13 12 11 2.902657553861 109.59611002 256.29140836 C 13 12 11 2.893519039186 109.26136487 136.79149060 C 9 7 6 2.764674658732 121.32392060 197.91357878 C 16 9 7 2.892339191010 117.65279883 355.84022888 C 17 16 9 2.915381076490 115.92599854 28.01274431 C 18 17 16 2.890199390879 115.22214090 354.98154216 C 19 18 17 2.893662817715 110.37400004 195.84769130 H 1 2 3 2.067464983241 122.12740592 0.79942334 H 1 2 3 2.061766466051 121.15191047 180.60467291 H 2 1 3 2.071184180878 118.65499451 179.45425573 H 4 3 2 2.077192425959 110.21150491 302.22892969 H 4 3 2 2.079018136646 112.89172561 181.60577009 H 4 3 2 2.076667508135 110.54705450 61.04977450 H 5 3 2 2.078649753319 109.56437987 294.27289497 H 5 3 2 2.082161526744 108.95311389 49.64587685 H 6 5 3 2.082147203202 108.63395285 64.14918529 H 6 5 3 2.081287128455 109.56597938 180.53765929 H 8 7 6 2.074275620490 107.85084797 65.82159252 H 8 7 6 2.072152199826 113.32612920 185.43922485 H 8 7 6 2.076649501938 110.48307069 307.78302197 H 10 9 7 2.079244288433 109.97615390 322.16363062 H 10 9 7 2.107919717760 103.09694502 71.62737979 H 11 10 9 2.081998159380 107.50392621 69.17518824 H 11 10 9 2.073281044873 109.55474623 183.81659319 H 12 11 10 2.078341623183 109.72048594 273.05022972 H 12 11 10 2.076481659755 108.35109337 157.78515795 H 14 13 12 2.077547384125 112.38651412 179.28477953 H 14 13 12 2.077211018445 109.24726241 298.01452573 H 14 13 12 2.081799730771 112.39369300 56.69945618 H 15 13 12 2.075308708419 112.40895865 172.06226342 H 15 13 12 2.077849353490 108.86165769 53.14405311 H 15 13 12 2.079787105998 111.40848478 294.41228376 H 16 9 7 2.120694194744 97.26045529 111.56295016 H 17 16 9 2.073134004297 107.46856924 151.96313219 H 17 16 9 2.076931301573 107.96313267 264.87436550 H 18 17 16 2.075766320413 110.23393144 117.45719477 H 18 17 16 2.078746213821 108.91456755 232.89345577 H 19 18 17 2.085696027185 108.76677040 77.56995938 H 20 19 18 2.083694517529 108.02968724 302.15365866 H 20 19 18 2.085647921720 108.78376259 56.61350071 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19277 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43829 la=0 lb=0: 6681 shell pairs la=1 lb=0: 7368 shell pairs la=1 lb=1: 2061 shell pairs la=2 lb=0: 1958 shell pairs la=2 lb=1: 1064 shell pairs la=2 lb=2: 145 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1743.532263488155 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.539e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554301 Total number of batches ... 8684 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57734 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124907 Total number of batches ... 999 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242908 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4583 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7689426030799495 0.00e+00 1.04e-04 3.68e-03 1.60e-02 0.700 5.4 2 -780.7697668203347803 -8.24e-04 9.14e-05 3.37e-03 1.30e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7704449943096279 -6.78e-04 7.91e-05 3.08e-03 1.01e-02 0.700 2.2 4 -780.7709721104999971 -5.27e-04 2.05e-04 7.97e-03 7.45e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7724317386403072 -1.46e-03 2.00e-05 8.15e-04 8.18e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7724419732792285 -1.02e-05 1.62e-05 8.96e-04 4.09e-04 5.4 7 -780.7724470273199131 -5.05e-06 1.27e-05 6.61e-04 1.77e-04 3.3 8 -780.7724481541765726 -1.13e-06 4.08e-06 2.94e-04 2.76e-05 3.3 9 -780.7724481867001032 -3.25e-08 1.97e-06 1.17e-04 2.45e-05 2.8 10 -780.7724482463361255 -5.96e-08 3.80e-07 1.53e-05 4.30e-06 2.6 11 -780.7724482481255563 -1.79e-09 1.72e-07 8.04e-06 5.06e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.276 sec) Old exchange energy : -62.119099884 Eh New exchange energy : -62.119120875 Eh Exchange energy change after final integration : -0.000020991 Eh Total energy after final integration : -780.772469239 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77246923923849 Eh -21245.89901 eV Components: Nuclear Repulsion : 1743.53226348815474 Eh 47443.92489 eV Electronic Energy : -2524.30471173628030 Eh -68689.82333 eV One Electron Energy: -4496.17984561549838 Eh -122347.27361 eV Two Electron Energy: 1971.87513387921786 Eh 53657.45028 eV Virial components: Potential Energy : -1551.94620829116548 Eh -42230.60329 eV Kinetic Energy : 771.17373905192699 Eh 20984.70428 eV Virial Ratio : 2.01244691008165 DFT components: N(Alpha) : 76.000009030366 electrons N(Beta) : 76.000009030366 electrons N(Total) : 152.000018060733 electrons E(XC) : -58.010876261548 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.7894e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.0352e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7216e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.1805e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.0575e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.4034e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 42.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1766, -0.0234, 0.0072) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772469239238 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.3 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000017992 0.000048068 -0.000011717 2 C : -0.000010364 -0.000003109 0.000033609 3 C : 0.000010645 0.000007645 -0.000000834 4 C : 0.000001913 -0.000004513 0.000000240 5 C : -0.000008349 0.000006028 0.000003328 6 C : 0.000039250 -0.000042446 -0.000093895 7 C : -0.000056952 -0.000135221 -0.000077168 8 C : 0.000046669 -0.000099994 -0.000032198 9 C : -0.000003609 0.000082097 0.000012414 10 C : 0.000045654 -0.000345145 0.000486599 11 C : -0.000018403 0.000055521 -0.000106838 12 C : -0.000233325 -0.000011590 0.000087553 13 C : 0.000216225 -0.000035235 0.000075603 14 C : -0.000009599 0.000015012 0.000081662 15 C : -0.000016712 -0.000011016 -0.000076971 16 C : -0.000059789 0.000088490 -0.000114858 17 C : -0.000001076 0.000000296 0.000090412 18 C : 0.000049406 0.000024208 -0.000052234 19 C : 0.000043738 0.000029563 0.000011611 20 C : -0.000023932 0.000002629 -0.000017018 21 H : -0.000013554 -0.000007877 -0.000018403 22 H : -0.000001415 -0.000001107 0.000001758 23 H : 0.000000203 -0.000025680 0.000028543 24 H : -0.000000972 -0.000003195 0.000006730 25 H : -0.000006285 0.000004056 -0.000011284 26 H : -0.000003403 0.000003880 -0.000015959 27 H : 0.000005263 -0.000001478 -0.000010138 28 H : 0.000030499 0.000009195 -0.000004647 29 H : 0.000071341 -0.000077042 -0.000001459 30 H : -0.000059503 0.000031865 0.000002986 31 H : -0.000033945 -0.000032070 -0.000021343 32 H : 0.000102571 -0.000010377 0.000033344 33 H : -0.000084357 0.000029698 -0.000002083 34 H : -0.000166068 0.000121824 -0.000050446 35 H : 0.000019361 0.000096562 -0.000293234 36 H : 0.000016570 -0.000058795 -0.000060911 37 H : -0.000051536 -0.000024167 0.000054119 38 H : 0.000007674 -0.000007586 -0.000034817 39 H : -0.000024811 0.000086983 0.000000447 40 H : -0.000071365 0.000057444 -0.000038645 41 H : 0.000004820 -0.000017745 -0.000010034 42 H : 0.000182854 0.000102629 0.000056494 43 H : -0.000032794 0.000001739 0.000018217 44 H : -0.000001276 0.000007716 0.000000235 45 H : 0.000004548 0.000005327 0.000009118 46 H : 0.000018898 0.000061888 0.000046855 47 H : -0.000007324 -0.000006939 0.000008881 48 H : 0.000050926 -0.000024760 0.000034915 49 H : 0.000026763 -0.000002519 -0.000000099 50 H : 0.000007481 0.000001797 -0.000011507 51 H : -0.000029344 0.000002884 -0.000014034 52 H : 0.000002359 -0.000004410 -0.000001508 53 H : 0.000006439 0.000008972 -0.000001392 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004087307 -0.0000977332 0.0000357617 Norm of the Cartesian gradient ... 0.0009413849 RMS gradient ... 0.0000746567 MAX gradient ... 0.0004865990 ------- TIMINGS ------- Total SCF gradient time .... 21.456 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.145 sec ( 0.7%) RI-J Coulomb gradient .... 0.634 sec ( 3.0%) COSX gradient .... 15.277 sec ( 71.2%) XC gradient .... 5.396 sec ( 25.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.772469239 Eh Current gradient norm .... 0.000941385 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.001796951 0.001252826 0.001471165 0.002247917 0.002755482 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00179695 and components: 1. -0.00005710 2. 0.00149465 3. 0.00539827 4. -0.00385554 5. -0.00052818 6. -0.00039198 7. 0.00003954 8. 0.00034864 9. 0.00015607 10. 0.00080004 11. 0.00040246 12. -0.00038867 13. 0.00008530 14. 0.00013826 15. -0.00007610 16. -0.00036163 17. 0.00034377 18. 0.00023663 19. -0.00032026 20. -0.00152420 21. -0.00049644 22. -0.00127448 23. 0.00203044 24. -0.00007928 25. -0.00041527 26. 0.00081091 27. 0.00141285 28. 0.00114404 29. -0.00076158 30. -0.00102457 31. 0.00022412 32. -0.00011070 33. 0.00000791 34. -0.00027520 35. 0.00007034 36. -0.00035064 37. 0.00022584 38. -0.00002738 39. -0.00001051 40. 0.00000398 41. 0.00002447 42. 0.00015100 43. -0.00000338 44. -0.00004661 45. -0.00004702 46. 0.00001941 47. 0.00004761 48. 0.00042920 49. 0.00012008 50. -0.00007735 51. 0.00002697 52. -0.00001222 53. 0.00033392 54. 0.00024498 55. 0.00004700 56. -0.00580295 57. 0.00041592 58. 0.00535855 59. -0.01365444 60. 0.00794618 61. 0.00619680 62. 0.00019017 63. 0.02549012 64. 0.00569710 65. 0.00018591 66. -0.00102841 67. -0.02954100 68. -0.00195693 69. 0.00661960 70. 0.00118859 71. -0.01589541 72. -0.00437043 73. 0.01444317 74. 0.00182176 75. 0.00121361 76. -0.00979080 77. 0.01069009 78. -0.00124861 79. -0.00239973 80. 0.00159881 81. -0.00042915 82. -0.00098113 83. 0.00051611 84. -0.00014821 85. -0.00047742 86. 0.00264399 87. -0.00145004 88. -0.00156036 89. -0.00021574 90. -0.00025868 91. 0.00113636 92. 0.00144746 93. 0.00072979 94. -0.00064623 95. -0.00105733 96. 0.00005826 97. -0.00043608 98. -0.00089108 99. 0.00029491 100. 0.00044123 101. -0.00037295 102. 0.00038414 103. -0.00068756 104. 0.00052809 105. -0.00119105 106. 0.00093865 107. 0.00208827 108. -0.00020531 109. 0.00019249 110. -0.00036552 111. -0.00094428 112. -0.00100193 113. 0.00054839 114. -0.00023858 115. 0.00009961 116. -0.00080508 117. -0.00036088 118. 0.00072540 119. -0.00075572 120. -0.00040531 121. 0.00033713 122. 0.00159719 123. -0.00045458 124. -0.00034395 125. -0.00030268 126. 0.00028940 127. 0.00052977 128. -0.00088120 129. -0.00058530 130. 0.00084866 131. -0.00030242 132. 0.00002476 133. -0.00004015 134. -0.00002874 135. -0.00018244 136. 0.00049045 137. 0.00028029 138. 0.00049235 139. -0.00048926 140. -0.00039722 141. -0.00184149 142. 0.00116538 143. 0.00112298 144. 0.00002392 145. -0.00044631 146. -0.00018691 147. 0.00003170 148. -0.00064735 149. 0.00037648 150. -0.00076417 151. 0.00004716 152. 0.00057257 153. -0.00025226 154. -0.00007724 155. -0.00041654 156. -0.00125785 157. 0.00122778 158. 0.00008445 159. 0.00074608 160. -0.00041201 161. 0.00027980 162. 0.00393699 163. -0.00004099 164. -0.00213234 165. -0.00208651 166. 0.00010257 167. 0.00849933 168. -0.05495487 169. -0.04745244 170. 0.01600175 171. -0.42168248 172. -0.41946573 173. -0.48393224 174. -0.48171549 175. -0.40789974 176. -0.01629484 177. 0.00035173 178. -0.01216054 179. -0.01345799 180. 0.00318857 181. -0.00932369 182. -0.00420983 183. -0.01148176 184. 0.00846283 185. -0.00577924 186. 0.01416535 187. 0.00149269 188. -0.00605956 189. -0.00918504 190. -0.00342319 191. -0.00628465 192. -0.00941012 193. -0.00364828 194. 0.00399710 195. 0.00540379 196. 0.00566735 197. 0.00425849 198. 0.00373354 199. 0.00399493 200. 0.00239505 201. 0.00253962 202. 0.00613166 203. 0.00378292 204. 0.00474379 205. 0.00392749 206. 0.00419496 207. 0.00509980 208. 0.00523080 209. 0.00482143 210. 0.00572627 211. 0.00292737 212. 0.00309631 213. 0.00262085 214. 0.00344323 215. 0.00296777 216. 0.00118945 217. 0.00207004 218. 0.00314299 219. 0.00265127 220. 0.00256177 221. 0.00177067 222. -0.00778205 223. -0.00847301 224. -0.00904898 225. -0.00732932 226. -0.00802028 227. -0.00859625 228. 0.00670076 229. 0.00773912 230. 0.00839000 231. 0.00883175 232. 0.00779339 233. 0.00729737 234. -0.00019323 235. -0.00131635 236. 0.00000994 237. 0.00074290 238. -0.00038023 239. 0.00094607 240. -0.00216858 241. -0.00021430 242. -0.00134535 243. -0.00201876 244. -0.00006448 245. -0.00119554 246. -0.00435839 247. -0.00523388 248. -0.00540514 249. -0.00170469 250. -0.00258017 251. -0.00275143 252. -0.00259816 253. -0.00158953 254. -0.00105684 255. -0.00407067 256. -0.00353798 257. -0.00365446 258. -0.00292066 259. -0.00592985 260. -0.00396313 261. -0.00322933 262. -0.00623852 263. 0.00958930 264. 0.00937989 265. 0.00936394 266. 0.00866656 267. 0.00845715 268. 0.00844120 269. -0.00408729 270. -0.00427261 271. -0.00380086 272. -0.00435752 273. -0.00454284 274. -0.00407108 275. -0.00168158 276. -0.00222281 277. -0.00151526 278. -0.00205260 279. -0.00259383 280. -0.00188628 281. -0.00342156 282. -0.00457286 283. -0.00431505 284. 0.00088824 285. -0.00026306 286. -0.00000525 287. 0.00418797 288. 0.00802177 289. -0.02556165 290. -0.00018298 291. 0.00365083 292. -0.02993259 Lambda that maximizes along the TS mode: 0.00000354 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00002624 step = 0.00002624 In cycle 2: lambdaN = -0.00002624 step = 0.00000000 Lambda that minimizes along all other modes: -0.00002624 The final length of the internal step .... 0.0930 Converting the step to Cartesian space: Initial RMS(Int)= 0.0054399044 Transforming coordinates: Iter 0: RMS(Cart)= 0.0227570805 RMS(Int)= 0.0054396108 done Storing new coordinates .... done The predicted energy change is .... -0.000011435 Previously predicted energy change .... -0.000059559 Actually observed energy change .... -0.000046535 Ratio of predicted to observed change .... 0.781318707 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000465347 0.0000050000 NO RMS gradient 0.0000643456 0.0001000000 YES MAX gradient 0.0002763305 0.0003000000 YES RMS step 0.0054399044 0.0020000000 NO MAX step 0.0233559763 0.0040000000 NO ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.35 Max(Dihed) 1.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 0.000022 -0.0000 1.3312 2. B(C 2,C 1) 1.5235 -0.000028 0.0001 1.5235 3. B(C 3,C 2) 1.5367 -0.000024 0.0001 1.5368 4. B(C 4,C 2) 1.5427 -0.000034 -0.0003 1.5424 5. B(C 5,C 4) 1.5279 -0.000005 0.0000 1.5280 6. B(C 6,C 5) 1.5395 -0.000004 0.0002 1.5397 7. B(C 7,C 6) 1.5631 -0.000000 0.0009 1.5640 8. B(C 8,C 6) 1.4756 0.000247 -0.0003 1.4753 9. B(C 9,C 8) 1.4701 0.000058 0.0005 1.4705 10. B(C 10,C 9) 1.5207 0.000026 0.0006 1.5213 11. B(C 11,C 10) 1.5308 -0.000120 -0.0002 1.5306 12. B(C 12,C 11) 1.5532 -0.000067 0.0002 1.5533 13. B(C 13,C 12) 1.5360 -0.000048 0.0001 1.5361 14. B(C 14,C 12) 1.5312 0.000018 0.0001 1.5313 15. B(C 15,C 8) 1.4630 -0.000110 0.0003 1.4633 16. B(C 15,C 12) 1.5833 0.000036 -0.0015 1.5818 17. B(C 16,C 15) 1.5306 0.000033 0.0004 1.5309 18. B(C 17,C 16) 1.5428 0.000057 -0.0004 1.5423 19. B(C 18,C 17) 1.5294 -0.000074 -0.0002 1.5292 20. B(C 18,C 6) 1.5648 -0.000084 -0.0008 1.5640 21. B(C 19,C 18) 1.5313 0.000012 -0.0002 1.5311 22. B(C 19,C 2) 1.5373 0.000009 -0.0001 1.5372 23. B(H 20,C 0) 1.0941 -0.000020 0.0001 1.0941 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0960 0.000002 -0.0000 1.0960 26. B(H 23,C 3) 1.0992 0.000005 0.0000 1.0992 27. B(H 24,C 3) 1.1002 -0.000003 0.0000 1.1002 28. B(H 25,C 3) 1.0989 -0.000004 0.0000 1.0990 29. B(H 26,C 4) 1.1000 0.000001 -0.0000 1.1000 30. B(H 27,C 4) 1.1018 -0.000000 0.0000 1.1019 31. B(H 28,C 5) 1.1018 0.000011 0.0000 1.1019 32. B(H 29,C 5) 1.1014 0.000044 -0.0002 1.1012 33. B(H 30,C 7) 1.0977 -0.000002 0.0001 1.0977 34. B(H 31,C 7) 1.0965 -0.000085 0.0003 1.0968 35. B(H 32,C 7) 1.0989 0.000048 -0.0001 1.0988 36. B(H 33,C 9) 1.1003 -0.000120 -0.0003 1.1000 37. B(H 34,C 9) 1.1155 0.000276 -0.0006 1.1148 38. B(H 35,C 10) 1.1017 -0.000006 -0.0000 1.1017 39. B(H 36,C 10) 1.0971 0.000002 0.0000 1.0971 40. B(H 37,C 11) 1.0998 0.000004 0.0000 1.0998 41. B(H 38,C 11) 1.0988 -0.000011 0.0000 1.0988 42. B(H 39,C 13) 1.0994 -0.000022 -0.0000 1.0994 43. B(H 40,C 13) 1.0992 -0.000010 0.0000 1.0992 44. B(H 41,C 13) 1.1016 0.000176 -0.0001 1.1015 45. B(H 42,C 14) 1.0982 -0.000012 0.0000 1.0982 46. B(H 43,C 14) 1.0996 0.000004 -0.0000 1.0995 47. B(H 44,C 14) 1.1006 0.000006 0.0000 1.1006 48. B(H 45,C 15) 1.1222 0.000039 0.0007 1.1229 49. B(H 46,C 16) 1.0971 0.000012 -0.0001 1.0970 50. B(H 47,C 16) 1.0991 -0.000056 0.0001 1.0991 51. B(H 48,C 17) 1.0984 0.000007 -0.0000 1.0984 52. B(H 49,C 17) 1.1000 0.000013 0.0000 1.1000 53. B(H 50,C 18) 1.1037 -0.000020 0.0001 1.1038 54. B(H 51,C 19) 1.1026 0.000003 -0.0000 1.1026 55. B(H 52,C 19) 1.1037 0.000001 0.0000 1.1037 56. A(C 1,C 0,H 20) 122.13 -0.000007 -0.01 122.12 57. A(H 20,C 0,H 21) 116.72 0.000004 -0.00 116.72 58. A(C 1,C 0,H 21) 121.15 0.000003 0.01 121.17 59. A(C 0,C 1,C 2) 124.87 -0.000005 -0.03 124.84 60. A(C 2,C 1,H 22) 116.48 -0.000010 0.02 116.50 61. A(C 0,C 1,H 22) 118.65 0.000015 0.01 118.67 62. A(C 3,C 2,C 4) 111.08 -0.000004 0.01 111.09 63. A(C 1,C 2,C 4) 109.15 -0.000002 0.06 109.21 64. A(C 3,C 2,C 19) 110.77 0.000022 0.02 110.79 65. A(C 4,C 2,C 19) 107.88 -0.000020 -0.02 107.86 66. A(C 1,C 2,C 19) 108.48 0.000010 0.00 108.48 67. A(C 1,C 2,C 3) 109.42 -0.000005 -0.07 109.35 68. A(H 23,C 3,H 24) 107.82 0.000004 0.00 107.82 69. A(C 2,C 3,H 24) 112.89 -0.000019 0.02 112.91 70. A(C 2,C 3,H 23) 110.21 0.000014 0.00 110.21 71. A(C 2,C 3,H 25) 110.55 -0.000021 -0.03 110.51 72. A(H 23,C 3,H 25) 107.60 0.000011 -0.01 107.59 73. A(H 24,C 3,H 25) 107.58 0.000012 0.03 107.60 74. A(C 5,C 4,H 27) 110.37 0.000041 -0.06 110.31 75. A(H 26,C 4,H 27) 105.85 -0.000028 0.02 105.87 76. A(C 5,C 4,H 26) 108.98 0.000011 -0.03 108.95 77. A(C 2,C 4,H 26) 109.56 -0.000004 0.04 109.61 78. A(C 2,C 4,C 5) 112.88 -0.000022 0.06 112.94 79. A(C 2,C 4,H 27) 108.95 0.000000 -0.03 108.92 80. A(C 4,C 5,H 28) 108.63 -0.000052 0.12 108.75 81. A(C 4,C 5,C 6) 112.88 0.000067 -0.01 112.87 82. A(C 4,C 5,H 29) 109.57 0.000005 -0.10 109.47 83. A(H 28,C 5,H 29) 106.85 0.000046 -0.01 106.84 84. A(C 6,C 5,H 29) 109.85 -0.000061 0.01 109.86 85. A(C 6,C 5,H 28) 108.87 -0.000007 -0.01 108.86 86. A(C 8,C 6,C 18) 107.46 0.000093 0.24 107.70 87. A(C 7,C 6,C 18) 111.15 -0.000058 0.02 111.18 88. A(C 5,C 6,C 18) 110.67 -0.000053 0.02 110.70 89. A(C 7,C 6,C 8) 103.32 -0.000033 -0.35 102.98 90. A(C 5,C 6,C 8) 113.93 0.000000 0.04 113.96 91. A(C 5,C 6,C 7) 110.08 0.000051 0.00 110.09 92. A(H 30,C 7,H 32) 108.17 0.000103 0.01 108.19 93. A(C 6,C 7,H 32) 110.48 0.000037 -0.03 110.46 94. A(H 30,C 7,H 31) 108.09 -0.000024 -0.00 108.09 95. A(C 6,C 7,H 31) 113.33 -0.000130 0.05 113.37 96. A(C 6,C 7,H 30) 107.85 0.000103 -0.06 107.79 97. A(H 31,C 7,H 32) 108.76 -0.000077 0.03 108.79 98. A(C 6,C 8,C 9) 121.88 0.000203 -0.08 121.80 99. A(C 6,C 8,C 15) 121.32 -0.000084 -0.02 121.30 100. A(C 9,C 8,C 15) 116.78 -0.000118 0.10 116.88 101. A(C 8,C 9,C 10) 114.50 0.000144 -0.16 114.34 102. A(C 10,C 9,H 34) 112.15 0.000041 -0.22 111.93 103. A(H 33,C 9,H 34) 103.16 -0.000048 0.27 103.43 104. A(C 8,C 9,H 34) 103.10 -0.000129 0.17 103.27 105. A(C 10,C 9,H 33) 112.96 -0.000068 -0.05 112.91 106. A(C 8,C 9,H 33) 109.98 0.000036 0.03 110.00 107. A(C 9,C 10,C 11) 112.89 -0.000028 -0.01 112.88 108. A(H 35,C 10,H 36) 105.90 -0.000015 0.00 105.91 109. A(C 11,C 10,H 36) 110.68 -0.000047 -0.01 110.67 110. A(C 9,C 10,H 36) 109.55 0.000066 -0.09 109.47 111. A(C 11,C 10,H 35) 110.02 0.000062 0.07 110.09 112. A(C 9,C 10,H 35) 107.50 -0.000035 0.03 107.54 113. A(C 10,C 11,C 12) 114.41 -0.000136 0.09 114.50 114. A(H 37,C 11,H 38) 105.97 -0.000084 0.00 105.97 115. A(C 12,C 11,H 38) 109.82 0.000152 -0.06 109.76 116. A(C 10,C 11,H 38) 108.35 0.000059 -0.01 108.35 117. A(C 12,C 11,H 37) 108.24 0.000036 -0.02 108.22 118. A(C 10,C 11,H 37) 109.72 -0.000025 -0.01 109.71 119. A(C 11,C 12,C 14) 109.26 -0.000072 -0.06 109.20 120. A(C 11,C 12,C 13) 109.60 -0.000190 0.06 109.66 121. A(C 14,C 12,C 15) 109.24 -0.000009 0.02 109.26 122. A(C 13,C 12,C 15) 108.96 -0.000085 -0.01 108.95 123. A(C 11,C 12,C 15) 110.66 0.000195 0.03 110.68 124. A(C 13,C 12,C 14) 109.10 0.000163 -0.04 109.06 125. A(H 39,C 13,H 41) 108.38 0.000016 -0.02 108.36 126. A(H 40,C 13,H 41) 107.06 0.000092 -0.01 107.05 127. A(C 12,C 13,H 41) 112.39 -0.000207 0.06 112.45 128. A(H 39,C 13,H 40) 107.10 -0.000069 0.02 107.12 129. A(C 12,C 13,H 40) 109.25 0.000023 0.00 109.25 130. A(C 12,C 13,H 39) 112.39 0.000148 -0.05 112.33 131. A(H 43,C 14,H 44) 107.79 -0.000006 0.00 107.79 132. A(H 42,C 14,H 44) 108.75 0.000003 -0.01 108.74 133. A(C 12,C 14,H 44) 111.41 -0.000015 0.00 111.41 134. A(H 42,C 14,H 43) 107.45 -0.000017 -0.00 107.44 135. A(C 12,C 14,H 43) 108.86 -0.000025 0.02 108.89 136. A(C 12,C 14,H 42) 112.41 0.000058 -0.02 112.39 137. A(C 12,C 15,C 16) 114.67 0.000111 -0.05 114.62 138. A(C 8,C 15,C 16) 117.65 -0.000038 0.00 117.66 139. A(C 16,C 15,H 45) 108.83 0.000048 -0.12 108.71 140. A(C 12,C 15,H 45) 104.07 0.000003 0.16 104.23 141. A(C 8,C 15,H 45) 97.26 -0.000041 -0.31 96.95 142. A(C 8,C 15,C 12) 111.88 -0.000093 0.26 112.14 143. A(C 15,C 16,C 17) 115.93 0.000079 0.03 115.95 144. A(H 46,C 16,H 47) 105.11 -0.000000 0.03 105.14 145. A(C 17,C 16,H 47) 109.44 -0.000057 0.04 109.48 146. A(C 15,C 16,H 47) 107.96 0.000007 -0.05 107.91 147. A(C 17,C 16,H 46) 110.36 0.000002 -0.02 110.34 148. A(C 15,C 16,H 46) 107.47 -0.000038 -0.02 107.45 149. A(C 16,C 17,C 18) 115.22 0.000003 -0.05 115.17 150. A(C 18,C 17,H 49) 108.45 -0.000022 0.00 108.45 151. A(C 16,C 17,H 49) 108.91 -0.000009 0.05 108.96 152. A(C 18,C 17,H 48) 107.96 -0.000013 0.02 107.98 153. A(C 16,C 17,H 48) 110.23 0.000035 -0.02 110.22 154. A(H 48,C 17,H 49) 105.61 0.000005 0.01 105.62 155. A(C 6,C 18,C 17) 112.45 -0.000070 -0.01 112.44 156. A(C 19,C 18,H 50) 107.97 0.000045 -0.02 107.94 157. A(C 17,C 18,H 50) 108.77 -0.000001 -0.01 108.76 158. A(C 6,C 18,H 50) 105.76 -0.000017 -0.02 105.74 159. A(C 17,C 18,C 19) 110.37 -0.000006 -0.01 110.37 160. A(C 6,C 18,C 19) 111.29 0.000053 0.06 111.35 161. A(H 51,C 19,H 52) 105.85 0.000014 -0.01 105.84 162. A(C 18,C 19,H 52) 108.78 0.000006 0.03 108.82 163. A(C 2,C 19,H 52) 108.70 -0.000015 0.01 108.70 164. A(C 18,C 19,H 51) 108.03 -0.000004 0.00 108.03 165. A(C 2,C 19,H 51) 109.68 0.000016 -0.00 109.68 166. A(C 2,C 19,C 18) 115.38 -0.000014 -0.03 115.34 167. D(H 22,C 1,C 0,H 21) 0.06 0.000003 0.02 0.08 168. D(C 2,C 1,C 0,H 21) -179.40 -0.000003 -0.13 -179.53 169. D(C 2,C 1,C 0,H 20) 0.80 -0.000013 -0.11 0.69 170. D(H 22,C 1,C 0,H 20) -179.75 -0.000008 0.05 -179.70 171. D(C 4,C 2,C 1,C 0) 64.52 -0.000033 -1.02 63.50 0.42 172. D(C 3,C 2,C 1,C 0) -57.22 -0.000024 -1.03 -58.25 0.42 173. D(C 4,C 2,C 1,H 22) -114.95 -0.000039 -1.18 -116.12 0.48 174. D(C 3,C 2,C 1,H 22) 123.31 -0.000029 -1.18 122.13 0.48 175. D(C 19,C 2,C 1,C 0) -178.17 -0.000053 -1.01 -179.18 0.41 176. D(H 24,C 3,C 2,C 19) -58.85 0.000010 -0.09 -58.93 177. D(H 24,C 3,C 2,C 1) -178.39 -0.000013 -0.06 -178.45 178. D(H 24,C 3,C 2,C 4) 61.03 -0.000004 -0.10 60.94 179. D(H 23,C 3,C 2,C 19) 61.77 0.000012 -0.07 61.70 180. D(H 23,C 3,C 2,C 1) -57.77 -0.000011 -0.04 -57.81 181. D(H 23,C 3,C 2,C 4) -178.34 -0.000002 -0.08 -178.43 182. D(H 26,C 4,C 2,C 19) 176.59 0.000001 0.04 176.63 183. D(H 26,C 4,C 2,C 3) 55.01 -0.000010 0.03 55.04 184. D(H 26,C 4,C 2,C 1) -65.73 0.000000 0.07 -65.66 185. D(C 5,C 4,C 2,C 3) -66.63 -0.000007 -0.00 -66.64 186. D(C 5,C 4,C 2,C 1) 172.63 0.000003 0.04 172.67 187. D(C 5,C 4,C 2,C 19) 54.95 0.000004 0.01 54.96 188. D(H 28,C 5,C 4,H 27) -173.66 0.000007 0.11 -173.55 189. D(H 28,C 5,C 4,H 26) -57.82 0.000003 0.08 -57.75 190. D(H 28,C 5,C 4,C 2) 64.15 -0.000008 0.15 64.30 191. D(C 6,C 5,C 4,H 27) 65.49 0.000008 0.05 65.54 192. D(C 6,C 5,C 4,H 26) -178.67 0.000004 0.01 -178.66 193. D(C 6,C 5,C 4,C 2) -56.70 -0.000008 0.09 -56.61 194. D(C 7,C 6,C 5,H 29) 51.82 0.000043 -0.32 51.50 195. D(C 8,C 6,C 5,C 4) 173.71 0.000042 0.21 173.93 196. D(C 7,C 6,C 5,C 4) -70.78 0.000035 -0.19 -70.97 197. D(C 7,C 6,C 5,H 28) 168.51 0.000061 -0.33 168.17 198. D(C 8,C 6,C 5,H 29) -63.68 0.000051 0.09 -63.60 199. D(C 8,C 6,C 5,H 28) 53.00 0.000068 0.08 53.07 200. D(H 31,C 7,C 6,C 8) -52.53 -0.000068 0.56 -51.97 201. D(H 31,C 7,C 6,C 5) -174.56 -0.000075 0.71 -173.85 202. D(H 30,C 7,C 6,C 18) -57.17 0.000036 0.67 -56.50 203. D(H 30,C 7,C 6,C 8) -172.15 -0.000028 0.57 -171.58 204. D(H 31,C 7,C 6,C 18) 62.44 -0.000004 0.66 63.10 205. D(H 30,C 7,C 6,C 5) 65.82 -0.000035 0.72 66.55 206. D(C 15,C 8,C 6,C 7) 78.50 -0.000131 0.86 79.35 207. D(C 15,C 8,C 6,C 5) -162.09 -0.000090 0.66 -161.43 208. D(C 9,C 8,C 6,C 18) 139.56 -0.000047 0.80 140.36 209. D(C 9,C 8,C 6,C 7) -102.84 -0.000089 0.76 -102.09 210. D(C 9,C 8,C 6,C 5) 16.57 -0.000048 0.56 17.14 211. D(H 34,C 9,C 8,C 6) 71.63 -0.000135 1.34 72.97 212. D(H 33,C 9,C 8,C 15) 140.88 0.000006 0.83 141.71 213. D(H 33,C 9,C 8,C 6) -37.84 -0.000035 0.93 -36.91 214. D(C 10,C 9,C 8,C 15) 12.44 -0.000051 0.99 13.44 215. D(C 10,C 9,C 8,C 6) -166.28 -0.000092 1.09 -165.18 216. D(H 35,C 10,C 9,H 33) -57.75 -0.000120 -0.09 -57.84 217. D(H 35,C 10,C 9,C 8) 69.18 -0.000004 -0.22 68.95 218. D(C 11,C 10,C 9,H 34) 64.67 -0.000078 -0.36 64.31 219. D(C 11,C 10,C 9,C 8) -52.35 -0.000039 -0.32 -52.68 220. D(H 35,C 10,C 9,H 34) -173.80 -0.000042 -0.26 -174.07 221. D(C 11,C 10,C 9,H 33) -179.27 -0.000155 -0.20 -179.47 222. D(H 37,C 11,C 10,H 36) 36.26 0.000072 -0.35 35.91 223. D(H 37,C 11,C 10,H 35) 152.96 0.000063 -0.31 152.65 224. D(H 37,C 11,C 10,C 9) -86.95 0.000042 -0.22 -87.17 225. D(C 12,C 11,C 10,H 36) 158.12 0.000005 -0.32 157.79 226. D(C 12,C 11,C 10,H 35) -85.18 -0.000005 -0.28 -85.46 227. D(C 12,C 11,C 10,C 9) 34.91 -0.000025 -0.20 34.71 228. D(C 13,C 12,C 11,C 10) -103.71 0.000129 0.11 -103.59 229. D(C 13,C 12,C 11,H 37) 18.95 0.000032 0.15 19.10 230. D(C 14,C 12,C 11,H 38) 14.71 -0.000007 0.15 14.86 231. D(C 14,C 12,C 11,H 37) -100.55 -0.000008 0.19 -100.35 232. D(C 14,C 12,C 11,C 10) 136.79 0.000089 0.16 136.95 233. D(C 13,C 12,C 11,H 38) 134.21 0.000033 0.10 134.32 234. D(H 40,C 13,C 12,C 15) 176.80 0.000021 -0.05 176.75 235. D(H 40,C 13,C 12,C 14) 57.61 -0.000013 -0.05 57.56 236. D(H 40,C 13,C 12,C 11) -61.99 0.000090 0.01 -61.97 237. D(H 39,C 13,C 12,C 15) 58.07 -0.000001 -0.05 58.02 238. D(H 39,C 13,C 12,C 14) -61.12 -0.000035 -0.04 -61.16 239. D(H 39,C 13,C 12,C 11) 179.28 0.000068 0.02 179.31 240. D(H 43,C 14,C 12,C 15) 174.32 0.000064 -0.05 174.27 241. D(H 43,C 14,C 12,C 13) -66.66 0.000051 -0.08 -66.74 242. D(H 43,C 14,C 12,C 11) 53.14 -0.000125 -0.06 53.08 243. D(H 42,C 14,C 12,C 15) -66.76 0.000062 -0.05 -66.81 244. D(H 42,C 14,C 12,C 13) 52.26 0.000050 -0.08 52.18 245. D(H 42,C 14,C 12,C 11) 172.06 -0.000127 -0.06 172.00 246. D(C 16,C 15,C 12,C 14) 46.53 -0.000076 0.21 46.74 247. D(C 16,C 15,C 12,C 13) -72.58 -0.000217 0.25 -72.33 248. D(C 16,C 15,C 12,C 11) 166.85 -0.000049 0.16 167.02 249. D(C 8,C 15,C 12,C 14) -176.19 -0.000118 0.46 -175.73 250. D(C 8,C 15,C 12,C 13) 64.71 -0.000260 0.50 65.21 251. D(C 8,C 15,C 12,C 11) -55.86 -0.000091 0.42 -55.44 252. D(H 45,C 15,C 8,C 6) 111.56 0.000078 -1.20 110.36 253. D(C 16,C 15,C 8,C 9) 177.11 0.000017 -0.77 176.35 254. D(C 16,C 15,C 8,C 6) -4.16 0.000061 -0.87 -5.03 255. D(C 12,C 15,C 8,C 9) 41.21 -0.000007 -1.01 40.21 256. D(C 12,C 15,C 8,C 6) -140.06 0.000037 -1.10 -141.16 257. D(H 46,C 16,C 15,H 45) 42.73 0.000040 0.53 43.26 258. D(H 46,C 16,C 15,C 12) -73.33 -0.000064 0.45 -72.88 259. D(H 46,C 16,C 15,C 8) 151.96 0.000000 0.07 152.03 260. D(C 17,C 16,C 15,H 45) -81.22 0.000011 0.55 -80.66 261. D(C 17,C 16,C 15,C 12) 162.72 -0.000092 0.47 163.19 262. D(C 17,C 16,C 15,C 8) 28.01 -0.000028 0.09 28.11 263. D(H 48,C 17,C 16,H 47) -120.18 0.000016 0.46 -119.73 264. D(H 48,C 17,C 16,H 46) -4.98 -0.000015 0.50 -4.48 265. D(H 48,C 17,C 16,C 15) 117.46 -0.000005 0.48 117.94 266. D(C 18,C 17,C 16,H 47) 117.34 0.000003 0.49 117.83 267. D(C 18,C 17,C 16,H 46) -127.46 -0.000028 0.53 -126.92 268. D(C 18,C 17,C 16,C 15) -5.02 -0.000018 0.51 -4.51 269. D(C 19,C 18,C 17,H 49) -41.82 -0.000001 -0.45 -42.26 270. D(C 19,C 18,C 17,H 48) 72.16 -0.000013 -0.43 71.73 271. D(C 19,C 18,C 17,C 16) -164.15 0.000024 -0.48 -164.63 272. D(C 6,C 18,C 17,H 49) 83.11 0.000011 -0.38 82.73 273. D(C 6,C 18,C 17,H 48) -162.91 -0.000001 -0.36 -163.27 274. D(C 6,C 18,C 17,C 16) -39.22 0.000037 -0.41 -39.63 275. D(C 19,C 18,C 6,C 8) -174.88 0.000014 -0.18 -175.06 276. D(C 19,C 18,C 6,C 7) 72.74 0.000031 0.09 72.83 277. D(C 19,C 18,C 6,C 5) -49.92 0.000043 0.05 -49.86 278. D(C 17,C 18,C 6,C 8) 60.70 0.000035 -0.21 60.48 279. D(C 17,C 18,C 6,C 7) -51.68 0.000052 0.06 -51.62 280. D(C 17,C 18,C 6,C 5) -174.34 0.000064 0.02 -174.32 281. D(H 51,C 19,C 18,H 50) 60.92 -0.000008 -0.00 60.92 282. D(H 51,C 19,C 18,C 17) -57.85 -0.000030 0.02 -57.82 283. D(H 51,C 19,C 18,C 6) 176.57 0.000027 -0.01 176.56 284. D(C 2,C 19,C 18,H 50) -62.20 -0.000015 0.02 -62.19 285. D(C 2,C 19,C 18,C 17) 179.03 -0.000037 0.04 179.07 286. D(C 2,C 19,C 18,C 6) 53.45 0.000020 0.01 53.46 287. D(H 51,C 19,C 2,C 4) -176.84 -0.000012 0.01 -176.83 288. D(H 51,C 19,C 2,C 3) -55.07 -0.000017 0.02 -55.05 289. D(H 51,C 19,C 2,C 1) 65.04 -0.000004 -0.06 64.99 290. D(C 18,C 19,C 2,C 4) -54.60 -0.000015 -0.01 -54.61 291. D(C 18,C 19,C 2,C 3) 67.18 -0.000020 -0.00 67.17 292. D(C 18,C 19,C 2,C 1) -172.71 -0.000007 -0.07 -172.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.763 %) Internal coordinates : 0.000 s ( 0.171 %) B/P matrices and projection : 0.011 s (45.995 %) Hessian update/contruction : 0.002 s ( 6.819 %) Making the step : 0.006 s (25.451 %) Converting the step to Cartesian: 0.001 s ( 2.659 %) Storing new data : 0.000 s ( 0.171 %) Checking convergence : 0.000 s ( 0.166 %) Final printing : 0.003 s (10.797 %) Total time : 0.023 s Time for energy+gradient : 71.381 s Time for complete geometry iter : 71.588 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.633716 -0.283970 -1.463097 C 4.454978 -0.901571 -1.427291 C 3.298598 -0.517362 -0.512790 C 3.760663 -0.591523 0.951043 C 2.818141 0.903663 -0.871702 C 1.546028 1.307879 -0.128000 C 0.380811 0.328373 -0.359290 C -0.152682 0.464155 -1.823216 C -0.814284 0.615546 0.456797 C -1.012455 1.919029 1.108194 C -2.093354 1.927698 2.178648 C -3.429448 1.372162 1.679845 C -3.302109 0.214312 0.652326 C -3.594275 0.742425 -0.760264 C -4.317136 -0.879111 0.997379 C -1.844498 -0.399434 0.680086 C -1.700188 -1.733025 -0.057739 C -0.259207 -2.161427 -0.402273 C 0.824020 -1.140026 -0.053409 C 2.133419 -1.487297 -0.766960 H 5.866779 0.562806 -0.810582 H 6.419013 -0.605492 -2.148885 H 4.283861 -1.747389 -2.102976 H 4.125870 -1.601954 1.183287 H 2.959701 -0.350503 1.665772 H 4.587729 0.109691 1.129810 H 3.611628 1.630325 -0.643133 H 2.659836 0.963001 -1.960509 H 1.765310 1.352160 0.950918 H 1.248291 2.322677 -0.434911 H 0.637536 0.117345 -2.501688 H -1.052758 -0.132504 -2.015403 H -0.368544 1.515773 -2.057314 H -0.049490 2.309671 1.468970 H -1.263599 2.594505 0.257587 H -1.726250 1.326798 3.025933 H -2.217623 2.947191 2.564527 H -4.017299 2.178773 1.217891 H -4.010118 1.034832 2.549615 H -3.504150 -0.041131 -1.526093 H -4.626835 1.117215 -0.800704 H -2.935640 1.579486 -1.041009 H -4.370794 -1.658672 0.225683 H -5.315494 -0.425453 1.077595 H -4.084503 -1.352941 1.963132 H -1.636204 -0.566804 1.770705 H -2.190674 -2.501342 0.552571 H -2.295760 -1.675332 -0.979714 H -0.012097 -3.104155 0.104409 H -0.198742 -2.379097 -1.478857 H 1.009308 -1.176528 1.034085 H 2.426357 -2.506723 -0.465713 H 1.944617 -1.536726 -1.853282 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.646181 -0.536626 -2.764853 1 C 6.0000 0 12.011 8.418688 -1.703723 -2.697189 2 C 6.0000 0 12.011 6.233447 -0.977672 -0.969032 3 C 6.0000 0 12.011 7.106624 -1.117817 1.797210 4 C 6.0000 0 12.011 5.325514 1.707676 -1.647278 5 C 6.0000 0 12.011 2.921570 2.471533 -0.241886 6 C 6.0000 0 12.011 0.719628 0.620536 -0.678960 7 C 6.0000 0 12.011 -0.288528 0.877126 -3.445379 8 C 6.0000 0 12.011 -1.538774 1.163213 0.863222 9 C 6.0000 0 12.011 -1.913262 3.626439 2.094182 10 C 6.0000 0 12.011 -3.955866 3.642821 4.117048 11 C 6.0000 0 12.011 -6.480717 2.593011 3.174447 12 C 6.0000 0 12.011 -6.240082 0.404992 1.232717 13 C 6.0000 0 12.011 -6.792196 1.402981 -1.436691 14 C 6.0000 0 12.011 -8.158204 -1.661279 1.884773 15 C 6.0000 0 12.011 -3.485595 -0.754821 1.285177 16 C 6.0000 0 12.011 -3.212889 -3.274942 -0.109111 17 C 6.0000 0 12.011 -0.489831 -4.084504 -0.760185 18 C 6.0000 0 12.011 1.557172 -2.154337 -0.100928 19 C 6.0000 0 12.011 4.031578 -2.810585 -1.449344 20 H 1.0000 0 1.008 11.086606 1.063550 -1.531779 21 H 1.0000 0 1.008 12.130176 -1.144214 -4.060804 22 H 1.0000 0 1.008 8.095324 -3.302088 -3.974048 23 H 1.0000 0 1.008 7.796764 -3.027255 2.236088 24 H 1.0000 0 1.008 5.593024 -0.662355 3.147853 25 H 1.0000 0 1.008 8.669552 0.207285 2.135031 26 H 1.0000 0 1.008 6.824987 3.080868 -1.215346 27 H 1.0000 0 1.008 5.026362 1.819808 -3.704825 28 H 1.0000 0 1.008 3.335952 2.555211 1.796975 29 H 1.0000 0 1.008 2.358929 4.389224 -0.821864 30 H 1.0000 0 1.008 1.204768 0.221750 -4.727505 31 H 1.0000 0 1.008 -1.989424 -0.250396 -3.808560 32 H 1.0000 0 1.008 -0.696448 2.864397 -3.887760 33 H 1.0000 0 1.008 -0.093522 4.364645 2.775951 34 H 1.0000 0 1.008 -2.387857 4.902905 0.486769 35 H 1.0000 0 1.008 -3.262140 2.507285 5.718184 36 H 1.0000 0 1.008 -4.190700 5.569384 4.846253 37 H 1.0000 0 1.008 -7.591596 4.117283 2.301481 38 H 1.0000 0 1.008 -7.578026 1.955548 4.818074 39 H 1.0000 0 1.008 -6.621884 -0.077725 -2.883898 40 H 1.0000 0 1.008 -8.743451 2.111230 -1.513111 41 H 1.0000 0 1.008 -5.547555 2.984795 -1.967222 42 H 1.0000 0 1.008 -8.259603 -3.134435 0.426480 43 H 1.0000 0 1.008 -10.044828 -0.803989 2.036359 44 H 1.0000 0 1.008 -7.718592 -2.556687 3.709781 45 H 1.0000 0 1.008 -3.091977 -1.071105 3.346147 46 H 1.0000 0 1.008 -4.139774 -4.726851 1.044208 47 H 1.0000 0 1.008 -4.338357 -3.165918 -1.851391 48 H 1.0000 0 1.008 -0.022861 -5.866002 0.197304 49 H 1.0000 0 1.008 -0.375568 -4.495841 -2.794635 50 H 1.0000 0 1.008 1.907316 -2.223317 1.954137 51 H 1.0000 0 1.008 4.585151 -4.737020 -0.880071 52 H 1.0000 0 1.008 3.674794 -2.903992 -3.502196 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331216783911 0.00000000 0.00000000 C 2 1 0 1.523530006290 124.83557393 0.00000000 C 3 2 1 1.536817830028 109.35180943 301.74925935 C 3 2 1 1.542391074718 109.21394061 63.49836581 C 5 3 2 1.527989682517 112.94229667 172.66935098 C 6 5 3 1.539694181365 112.87033542 303.38601873 C 7 6 5 1.564011410709 110.09140628 289.02872565 C 7 6 5 1.475370758080 113.96010451 173.92969202 C 9 7 6 1.470597252361 121.78228851 17.13504026 C 10 9 7 1.521279530773 114.36062212 194.81732507 C 11 10 9 1.530545401430 112.88369428 307.32140300 C 12 11 10 1.553263059770 114.49348116 34.70921783 C 13 12 11 1.536123610724 109.66106036 256.40411836 C 13 12 11 1.531311741503 109.20003439 136.95207279 C 9 7 6 1.463346368179 121.30997676 198.57497255 C 16 9 7 1.530906557543 117.66502252 354.97328303 C 17 16 9 1.542289100554 115.95756346 28.10666242 C 18 17 16 1.529165607075 115.17260969 355.49024973 C 19 18 17 1.531103596793 110.36414232 195.37021379 H 1 2 3 1.094131774106 122.11534475 0.69220898 H 1 2 3 1.091041535419 121.16557812 180.46996878 H 2 1 3 1.096010463805 118.66541487 179.61230585 H 4 3 2 1.099219632129 110.21222177 302.18822007 H 4 3 2 1.100213539871 112.91217339 181.55007201 H 4 3 2 1.098952309056 110.51373509 60.97162272 H 5 3 2 1.099955670069 109.60778784 294.34151471 H 5 3 2 1.101853847710 108.92389449 49.74239947 H 6 5 3 1.101866542569 108.75549959 64.29973525 H 6 5 3 1.101206836111 109.46487986 180.68935040 H 8 7 6 1.097745217731 107.79025835 66.54692899 H 8 7 6 1.096847067481 113.37149699 186.14930629 H 8 7 6 1.098771971339 110.45816402 308.54139748 H 10 9 7 1.100028137070 110.00327821 323.09586181 H 10 9 7 1.114842456751 103.26397512 72.95902766 H 11 10 9 1.101697597910 107.53540556 68.95187661 H 11 10 9 1.097137999099 109.46665877 183.56885318 H 12 11 10 1.099813912358 109.71121429 272.82570237 H 12 11 10 1.098849872499 108.34668321 157.56417119 H 14 13 12 1.099352465731 112.33159021 179.30520823 H 14 13 12 1.099219139019 109.25142464 298.02842743 H 14 13 12 1.101493491376 112.45223446 56.73759012 H 15 13 12 1.098229181238 112.38970221 172.00339616 H 15 13 12 1.099527028671 108.88604259 53.08287567 H 15 13 12 1.100595832620 111.40936162 294.33294648 H 16 9 7 1.122874591092 96.94951936 110.36243667 H 17 16 9 1.096980476852 107.44773033 152.03270338 H 17 16 9 1.099123621856 107.90697930 264.94118410 H 18 17 16 1.098419749072 110.21496818 117.93642975 H 18 17 16 1.100031832141 108.96254952 233.39860284 H 19 18 17 1.103769214890 108.75975852 77.13107314 H 20 19 18 1.102629028601 108.03357720 302.17833979 H 20 19 18 1.103714663135 108.81781733 56.64722838 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515635146471 0.00000000 0.00000000 C 2 1 0 2.879054468700 124.83557393 0.00000000 C 3 2 1 2.904164816479 109.35180943 301.74925935 C 3 2 1 2.914696722621 109.21394061 63.49836581 C 5 3 2 2.887482035414 112.94229667 172.66935098 C 6 5 3 2.909600332771 112.87033542 303.38601873 C 7 6 5 2.955553236568 110.09140628 289.02872565 C 7 6 5 2.788046678767 113.96010451 173.92969202 C 9 7 6 2.779026060258 121.78228851 17.13504026 C 10 9 7 2.874801686301 114.36062212 194.81732507 C 11 10 9 2.892311644236 112.88369428 307.32140300 C 12 11 10 2.935241796901 114.49348116 34.70921783 C 13 12 11 2.902852932119 109.66106036 256.40411836 C 13 12 11 2.893759817099 109.20003439 136.95207279 C 9 7 6 2.765323874927 121.30997676 198.57497255 C 16 9 7 2.892994130380 117.66502252 354.97328303 C 17 16 9 2.914504019379 115.95756346 28.10666242 C 18 17 16 2.889704210783 115.17260969 355.49024973 C 19 18 17 2.893366480601 110.36414232 195.37021379 H 1 2 3 2.067609407481 122.11534475 0.69220898 H 1 2 3 2.061769702676 121.16557812 180.46996878 H 2 1 3 2.071159616503 118.66541487 179.61230585 H 4 3 2 2.077224065753 110.21222177 302.18822007 H 4 3 2 2.079102279188 112.91217339 181.55007201 H 4 3 2 2.076718898357 110.51373509 60.97162272 H 5 3 2 2.078614975885 109.60778784 294.34151471 H 5 3 2 2.082202011779 108.92389449 49.74239947 H 6 5 3 2.082226001586 108.75549959 64.29973525 H 6 5 3 2.080979337051 109.46487986 180.68935040 H 8 7 6 2.074437826333 107.79025835 66.54692899 H 8 7 6 2.072740568334 113.37149699 186.14930629 H 8 7 6 2.076378109460 110.45816402 308.54139748 H 10 9 7 2.078751918671 110.00327821 323.09586181 H 10 9 7 2.106746925727 103.26397512 72.95902766 H 11 10 9 2.081906742449 107.53540556 68.95187661 H 11 10 9 2.073290349416 109.46665877 183.56885318 H 12 11 10 2.078347092634 109.71121429 272.82570237 H 12 11 10 2.076525321318 108.34668321 157.56417119 H 14 13 12 2.077475084882 112.33159021 179.30520823 H 14 13 12 2.077223133910 109.25142464 298.02842743 H 14 13 12 2.081521036998 112.45223446 56.73759012 H 15 13 12 2.075352384821 112.38970221 172.00339616 H 15 13 12 2.077804961032 108.88604259 53.08287567 H 15 13 12 2.079824707787 111.40936162 294.33294648 H 16 9 7 2.121925459902 96.94951936 110.36243667 H 17 16 9 2.072992675508 107.44773033 152.03270338 H 17 16 9 2.077042632631 107.90697930 264.94118410 H 18 17 16 2.075712505836 110.21496818 117.93642975 H 18 17 16 2.078758901342 108.96254952 233.39860284 H 19 18 17 2.085821531196 108.75975852 77.13107314 H 20 19 18 2.083666891367 108.03357720 302.17833979 H 20 19 18 2.085718443318 108.81781733 56.64722838 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19269 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43818 la=0 lb=0: 6680 shell pairs la=1 lb=0: 7363 shell pairs la=1 lb=1: 2061 shell pairs la=2 lb=0: 1958 shell pairs la=2 lb=1: 1062 shell pairs la=2 lb=2: 145 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1743.151539924095 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.522e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.032 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554324 Total number of batches ... 8687 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57747 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124916 Total number of batches ... 999 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242932 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4584 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.7718362229295508 0.00e+00 4.28e-05 1.48e-03 4.97e-03 0.700 5.4 2 -780.7719827525299934 -1.47e-04 3.81e-05 1.31e-03 4.01e-03 0.700 2.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -780.7721038019087700 -1.21e-04 1.11e-04 3.66e-03 3.11e-03 2.1 *** Restarting incremental Fock matrix formation *** 4 -780.7724549971837860 -3.51e-04 2.21e-05 8.45e-04 3.56e-04 5.3 5 -780.7724635504075650 -8.55e-06 1.44e-05 6.84e-04 1.47e-04 3.4 6 -780.7724647093416479 -1.16e-06 4.73e-06 2.08e-04 5.81e-05 3.3 7 -780.7724649986023451 -2.89e-07 1.85e-06 7.35e-05 3.33e-05 2.9 8 -780.7724650424449919 -4.38e-08 7.69e-07 3.07e-05 1.48e-05 2.6 9 -780.7724650424258925 1.91e-11 4.04e-07 1.49e-05 7.31e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.085 sec) Old exchange energy : -62.119272436 Eh New exchange energy : -62.119284633 Eh Exchange energy change after final integration : -0.000012197 Eh Total energy after final integration : -780.772477240 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77247723956953 Eh -21245.89923 eV Components: Nuclear Repulsion : 1743.15153992409500 Eh 47433.56488 eV Electronic Energy : -2523.92400496652044 Eh -68679.46377 eV One Electron Energy: -4495.41933234576027 Eh -122326.57900 eV Two Electron Energy: 1971.49532737923960 Eh 53647.11522 eV Virial components: Potential Energy : -1551.94628522739458 Eh -42230.60538 eV Kinetic Energy : 771.17380798782517 Eh 20984.70616 eV Virial Ratio : 2.01244682995237 DFT components: N(Alpha) : 76.000013738462 electrons N(Beta) : 76.000013738462 electrons N(Total) : 152.000027476925 electrons E(XC) : -58.010761768789 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9099e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4928e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0441e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1054e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.3069e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2900e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 37.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1772, -0.0228, 0.0060) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772477239570 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 15.0 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000006397 -0.000005710 -0.000002917 2 C : 0.000001476 -0.000003584 -0.000008764 3 C : -0.000004519 -0.000001532 0.000007412 4 C : 0.000001851 -0.000000132 -0.000000290 5 C : 0.000002781 0.000007361 -0.000005377 6 C : -0.000002320 0.000018958 0.000017889 7 C : -0.000027984 0.000069069 -0.000042682 8 C : 0.000023543 -0.000036593 -0.000022093 9 C : -0.000037380 -0.000099873 0.000085582 10 C : 0.000065842 0.000063840 -0.000185063 11 C : -0.000035071 -0.000040210 0.000033526 12 C : 0.000003688 -0.000015449 0.000062204 13 C : 0.000028051 0.000031250 -0.000087954 14 C : -0.000067519 -0.000003912 0.000015519 15 C : 0.000025604 0.000002864 0.000012966 16 C : 0.000022743 -0.000055224 0.000098823 17 C : -0.000031782 -0.000025832 -0.000018383 18 C : -0.000026930 0.000002561 0.000007875 19 C : 0.000015620 -0.000010114 -0.000010621 20 C : -0.000000326 -0.000000460 -0.000005663 21 H : 0.000004199 0.000003565 0.000004195 22 H : -0.000000010 -0.000000479 -0.000000420 23 H : 0.000002348 0.000000716 -0.000001864 24 H : -0.000000035 0.000003238 0.000000558 25 H : -0.000001090 0.000003749 -0.000000686 26 H : 0.000001924 0.000000486 0.000003037 27 H : -0.000005148 0.000002433 0.000001359 28 H : -0.000007253 -0.000008129 -0.000000812 29 H : -0.000008394 0.000004015 0.000004361 30 H : 0.000017012 -0.000008609 -0.000003175 31 H : 0.000012009 0.000004281 0.000004638 32 H : 0.000075276 0.000018970 -0.000022432 33 H : 0.000018958 -0.000010125 -0.000007545 34 H : -0.000006100 0.000008668 0.000001236 35 H : -0.000046800 0.000032430 -0.000003042 36 H : 0.000001093 0.000013103 0.000000543 37 H : 0.000005798 -0.000003944 0.000010881 38 H : 0.000025918 0.000001017 -0.000035681 39 H : -0.000007389 0.000020044 -0.000002561 40 H : -0.000014411 -0.000001338 0.000011763 41 H : -0.000001398 -0.000005075 0.000002121 42 H : 0.000015832 0.000034979 0.000047084 43 H : 0.000005438 -0.000004369 0.000009848 44 H : -0.000002370 0.000005310 -0.000003970 45 H : 0.000001662 -0.000003124 0.000001662 46 H : -0.000046314 -0.000031304 -0.000012853 47 H : 0.000011715 -0.000002900 0.000006108 48 H : -0.000010527 0.000011573 -0.000001753 49 H : -0.000006600 0.000011712 0.000024068 50 H : 0.000004993 -0.000007050 0.000003227 51 H : 0.000009488 0.000005539 0.000004717 52 H : -0.000000827 0.000002268 0.000002340 53 H : 0.000000032 0.000001071 0.000001058 Difference to translation invariance: : 0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004520866 0.0000102135 0.0000250379 Norm of the Cartesian gradient ... 0.0003675547 RMS gradient ... 0.0000291490 MAX gradient ... 0.0001850628 ------- TIMINGS ------- Total SCF gradient time .... 21.253 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.164 sec ( 0.8%) RI-J Coulomb gradient .... 0.640 sec ( 3.0%) COSX gradient .... 15.015 sec ( 70.7%) XC gradient .... 5.430 sec ( 25.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.772477240 Eh Current gradient norm .... 0.000367555 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.002114107 0.000991580 0.001445816 0.002677629 0.003015105 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00211411 and components: 1. 0.00003898 2. -0.00128034 3. -0.00531842 4. 0.00415083 5. 0.00078620 6. 0.00156804 7. -0.00331903 8. 0.00128929 9. -0.00084478 10. 0.00082916 11. -0.00077812 12. 0.00191091 13. -0.00134676 14. -0.00040817 15. -0.00032432 16. 0.00234980 17. -0.00072144 18. 0.00057112 19. 0.00186018 20. 0.00298163 21. 0.00046888 22. 0.00156865 23. -0.00189768 24. 0.00009026 25. 0.00040696 26. -0.00081294 27. -0.00137679 28. -0.00114191 29. 0.00075549 30. 0.00084488 31. -0.00023438 32. -0.00003663 33. -0.00032504 34. -0.00091272 35. -0.00006048 36. 0.00021740 37. -0.00006450 38. 0.00002373 39. 0.00004061 40. 0.00004511 41. -0.00014488 42. -0.00028825 43. -0.00000025 44. 0.00026362 45. 0.00004989 46. 0.00003743 47. -0.00000067 48. -0.00211849 49. -0.00037749 50. 0.00026566 51. 0.00001508 52. 0.00001077 53. -0.00032843 54. -0.00023444 55. -0.00017408 56. 0.00588629 57. -0.00052274 58. -0.00533808 59. 0.01345812 60. -0.00767770 61. -0.00625459 62. -0.00026733 63. -0.02557411 64. -0.00593040 65. 0.00059040 66. 0.00088525 67. 0.02933300 68. 0.00206202 69. -0.00664652 70. -0.00119405 71. 0.01593843 72. 0.00417406 73. -0.01437427 74. -0.00166670 75. -0.00147619 76. 0.00914338 77. -0.01054945 78. 0.00200978 79. 0.00216792 80. -0.00180744 81. 0.00018189 82. 0.00038919 83. -0.00017140 84. 0.00091224 85. 0.00041638 86. -0.00880412 87. 0.00094481 88. -0.00090625 89. 0.01380436 90. -0.00153626 91. -0.00296478 92. -0.00361468 93. 0.00009659 94. 0.00088971 95. 0.00201728 96. -0.00124017 97. 0.00150828 98. 0.00088107 99. 0.00090746 100. -0.00185276 101. -0.00393372 102. -0.00047410 103. 0.00132668 104. 0.00312275 105. 0.00046758 106. -0.00045725 107. -0.00389778 108. -0.00079108 109. -0.00000696 110. 0.00102991 111. 0.00245287 112. 0.00136528 113. -0.00087832 114. 0.00125897 115. 0.00233878 116. 0.00265651 117. -0.00182238 118. -0.00338874 119. 0.00178597 120. -0.00203628 121. -0.00334524 122. 0.00294144 123. -0.00055687 124. 0.00122861 125. 0.00265251 126. -0.00078060 127. -0.00309341 128. 0.00137140 129. -0.00019224 130. 0.00022672 131. 0.00070589 132. -0.00040463 133. 0.00024001 134. 0.00010594 135. 0.00023551 136. -0.00082121 137. 0.00215701 138. -0.00435484 139. 0.00106379 140. -0.00486502 141. 0.01069154 142. -0.00353795 143. -0.00470451 144. 0.00174537 145. 0.00254135 146. 0.00047475 147. -0.00177152 148. 0.00241118 149. 0.00062784 150. 0.00231462 151. 0.00050046 152. -0.00274723 153. -0.00110953 154. 0.00045646 155. 0.00218871 156. 0.00025709 157. -0.00205678 158. -0.00063505 159. 0.00057423 160. -0.00053285 161. -0.00011928 162. -0.00370331 163. 0.00075786 164. 0.00213664 165. 0.00166272 166. -0.00073097 167. -0.00840071 168. 0.05478666 169. 0.04765776 170. -0.01552961 171. 0.41714443 172. 0.41520049 173. 0.47912599 174. 0.47718205 175. 0.40415801 176. 0.01445859 177. -0.00170893 178. 0.01109556 179. 0.01173680 180. -0.00443072 181. 0.00837377 182. 0.00078335 183. 0.00788589 184. -0.01170003 185. 0.00234649 186. -0.01723943 187. -0.00475605 188. 0.00659843 189. 0.00915725 190. 0.00363601 191. 0.00715011 192. 0.00970893 193. 0.00418769 194. 0.00331678 195. -0.01251545 196. 0.00199952 197. 0.00385656 198. -0.01119819 199. -0.01065841 200. -0.02533476 201. -0.03035631 202. -0.02923780 203. -0.02679485 204. -0.02777771 205. -0.03181641 206. -0.00604202 207. -0.00135175 208. -0.01157973 209. -0.00796606 210. -0.00327579 211. 0.00121337 212. -0.00407842 213. -0.00222260 214. -0.00125206 215. 0.00060375 216. -0.00445033 217. -0.00779000 218. -0.00768047 219. -0.00937720 220. -0.00609327 221. -0.00603753 222. 0.01921974 223. 0.01976927 224. 0.02065560 225. 0.01366823 226. 0.01421775 227. 0.01510409 228. -0.01209026 229. -0.01844205 230. -0.01799788 231. -0.01977254 232. -0.01342075 233. -0.01666739 234. -0.00627902 235. -0.00469225 236. -0.00635275 237. -0.00799877 238. -0.00641200 239. -0.00807250 240. 0.00229352 241. 0.00462866 242. 0.00395568 243. 0.00206251 244. 0.00439765 245. 0.00372467 246. 0.00916091 247. 0.00798150 248. 0.00894778 249. 0.00132497 250. 0.00014556 251. 0.00111184 252. 0.00485302 253. -0.00017000 254. -0.00206937 255. 0.00493668 256. 0.00303732 257. 0.00857776 258. 0.01270654 259. 0.02077248 260. 0.01234651 261. 0.01647529 262. 0.02454124 263. -0.03621329 264. -0.03362538 265. -0.03544834 266. -0.03220788 267. -0.02961997 268. -0.03144293 269. 0.01792831 270. 0.01823002 271. 0.01510441 272. 0.01930654 273. 0.01960825 274. 0.01648264 275. 0.00323286 276. -0.00871002 277. -0.00495261 278. 0.00118293 279. -0.01075995 280. -0.00700254 281. 0.00856575 282. 0.01056101 283. 0.00764263 284. 0.00524568 285. 0.00724094 286. 0.00432256 287. -0.00244903 288. -0.00602200 289. 0.02705747 290. 0.00114725 291. -0.00242571 292. 0.03065375 Lambda that maximizes along the TS mode: 0.00000023 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000456 step = 0.00000456 In cycle 2: lambdaN = -0.00000456 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000456 The final length of the internal step .... 0.0330 Converting the step to Cartesian space: Initial RMS(Int)= 0.0019293688 Transforming coordinates: Iter 0: RMS(Cart)= 0.0054803665 RMS(Int)= 0.0019294671 done Storing new coordinates .... done The predicted energy change is .... -0.000002171 Previously predicted energy change .... -0.000011435 Actually observed energy change .... -0.000008000 Ratio of predicted to observed change .... 0.699643313 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000080003 0.0000050000 NO RMS gradient 0.0000279249 0.0001000000 YES MAX gradient 0.0001318273 0.0003000000 YES RMS step 0.0019293688 0.0020000000 YES MAX step 0.0066686649 0.0040000000 NO ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.08 Max(Dihed) 0.38 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000002 0.0000 1.3312 2. B(C 2,C 1) 1.5235 0.000008 -0.0000 1.5235 3. B(C 3,C 2) 1.5368 0.000002 -0.0000 1.5368 4. B(C 4,C 2) 1.5424 0.000011 0.0000 1.5424 5. B(C 5,C 4) 1.5280 -0.000009 -0.0000 1.5280 6. B(C 6,C 5) 1.5397 0.000001 -0.0001 1.5396 7. B(C 7,C 6) 1.5640 -0.000003 0.0002 1.5642 8. B(C 8,C 6) 1.4754 0.000061 -0.0002 1.4752 9. B(C 9,C 8) 1.4706 0.000018 -0.0001 1.4705 10. B(C 10,C 9) 1.5213 0.000057 -0.0003 1.5210 11. B(C 11,C 10) 1.5305 -0.000030 0.0001 1.5307 12. B(C 12,C 11) 1.5533 -0.000003 -0.0001 1.5531 13. B(C 13,C 12) 1.5361 -0.000049 0.0001 1.5362 14. B(C 14,C 12) 1.5313 -0.000016 0.0000 1.5313 15. B(C 15,C 8) 1.4633 0.000055 -0.0001 1.4632 16. B(C 15,C 12) 1.5818 0.000028 0.0002 1.5820 17. B(C 16,C 15) 1.5309 0.000016 0.0000 1.5309 18. B(C 17,C 16) 1.5423 0.000028 0.0000 1.5423 19. B(C 18,C 17) 1.5292 0.000039 -0.0001 1.5290 20. B(C 18,C 6) 1.5640 -0.000006 0.0000 1.5641 21. B(C 19,C 18) 1.5311 0.000003 0.0000 1.5311 22. B(C 19,C 2) 1.5372 0.000009 -0.0000 1.5372 23. B(H 20,C 0) 1.0941 0.000007 -0.0000 1.0941 24. B(H 21,C 0) 1.0910 0.000000 -0.0000 1.0910 25. B(H 22,C 1) 1.0960 0.000000 0.0000 1.0960 26. B(H 23,C 3) 1.0992 -0.000001 -0.0000 1.0992 27. B(H 24,C 3) 1.1002 0.000001 -0.0000 1.1002 28. B(H 25,C 3) 1.0990 0.000001 -0.0000 1.0989 29. B(H 26,C 4) 1.1000 -0.000001 0.0000 1.1000 30. B(H 27,C 4) 1.1019 0.000000 0.0000 1.1019 31. B(H 28,C 5) 1.1019 0.000004 -0.0000 1.1019 32. B(H 29,C 5) 1.1012 -0.000012 0.0000 1.1012 33. B(H 30,C 7) 1.0977 0.000004 0.0000 1.0978 34. B(H 31,C 7) 1.0968 -0.000070 0.0001 1.0969 35. B(H 32,C 7) 1.0988 -0.000010 0.0000 1.0988 36. B(H 33,C 9) 1.1000 -0.000001 0.0001 1.1001 37. B(H 34,C 9) 1.1148 0.000030 0.0000 1.1149 38. B(H 35,C 10) 1.1017 -0.000004 0.0000 1.1017 39. B(H 36,C 10) 1.0971 -0.000002 -0.0000 1.0971 40. B(H 37,C 11) 1.0998 0.000000 -0.0000 1.0998 41. B(H 38,C 11) 1.0988 -0.000003 0.0000 1.0989 42. B(H 39,C 13) 1.0994 -0.000010 0.0000 1.0994 43. B(H 40,C 13) 1.0992 -0.000000 0.0000 1.0992 44. B(H 41,C 13) 1.1015 0.000025 -0.0000 1.1015 45. B(H 42,C 14) 1.0982 -0.000003 -0.0000 1.0982 46. B(H 43,C 14) 1.0995 0.000004 -0.0000 1.0995 47. B(H 44,C 14) 1.1006 0.000002 -0.0000 1.1006 48. B(H 45,C 15) 1.1229 -0.000017 -0.0000 1.1229 49. B(H 46,C 16) 1.0970 -0.000001 0.0000 1.0970 50. B(H 47,C 16) 1.0991 0.000010 -0.0000 1.0991 51. B(H 48,C 17) 1.0984 -0.000002 -0.0000 1.0984 52. B(H 49,C 17) 1.1000 0.000001 -0.0000 1.1000 53. B(H 50,C 18) 1.1038 0.000005 -0.0000 1.1038 54. B(H 51,C 19) 1.1026 -0.000003 -0.0000 1.1026 55. B(H 52,C 19) 1.1037 0.000000 0.0000 1.1037 56. A(C 1,C 0,H 20) 122.12 0.000002 0.00 122.12 57. A(H 20,C 0,H 21) 116.72 -0.000002 0.00 116.72 58. A(C 1,C 0,H 21) 121.17 -0.000001 -0.00 121.16 59. A(C 0,C 1,C 2) 124.84 -0.000003 0.01 124.85 60. A(C 2,C 1,H 22) 116.50 0.000005 -0.01 116.49 61. A(C 0,C 1,H 22) 118.67 -0.000002 -0.00 118.66 62. A(C 3,C 2,C 4) 111.09 0.000004 0.00 111.09 63. A(C 1,C 2,C 4) 109.21 -0.000008 -0.02 109.20 64. A(C 3,C 2,C 19) 110.79 -0.000006 -0.00 110.78 65. A(C 4,C 2,C 19) 107.86 0.000006 -0.00 107.86 66. A(C 1,C 2,C 19) 108.48 -0.000002 0.00 108.48 67. A(C 1,C 2,C 3) 109.35 0.000005 0.02 109.37 68. A(H 23,C 3,H 24) 107.82 0.000002 -0.00 107.82 69. A(C 2,C 3,H 24) 112.91 -0.000002 -0.00 112.91 70. A(C 2,C 3,H 23) 110.21 -0.000002 -0.00 110.21 71. A(C 2,C 3,H 25) 110.51 0.000006 0.01 110.53 72. A(H 23,C 3,H 25) 107.59 -0.000004 0.00 107.59 73. A(H 24,C 3,H 25) 107.60 0.000000 -0.01 107.60 74. A(C 5,C 4,H 27) 110.31 -0.000010 0.00 110.31 75. A(H 26,C 4,H 27) 105.87 0.000009 0.00 105.87 76. A(C 5,C 4,H 26) 108.95 -0.000007 0.02 108.96 77. A(C 2,C 4,H 26) 109.61 0.000008 -0.01 109.60 78. A(C 2,C 4,C 5) 112.94 0.000007 -0.02 112.92 79. A(C 2,C 4,H 27) 108.92 -0.000007 0.01 108.93 80. A(C 4,C 5,H 28) 108.76 0.000020 -0.01 108.74 81. A(C 4,C 5,C 6) 112.87 -0.000035 -0.00 112.87 82. A(C 4,C 5,H 29) 109.46 -0.000003 0.02 109.49 83. A(H 28,C 5,H 29) 106.84 -0.000004 -0.00 106.83 84. A(C 6,C 5,H 29) 109.86 0.000023 -0.01 109.86 85. A(C 6,C 5,H 28) 108.86 0.000001 0.00 108.87 86. A(C 8,C 6,C 18) 107.70 -0.000065 0.01 107.71 87. A(C 7,C 6,C 18) 111.18 -0.000019 0.00 111.18 88. A(C 5,C 6,C 18) 110.70 0.000048 0.03 110.72 89. A(C 7,C 6,C 8) 102.98 0.000132 -0.08 102.90 90. A(C 5,C 6,C 8) 113.96 -0.000028 0.02 113.98 91. A(C 5,C 6,C 7) 110.09 -0.000065 0.02 110.11 92. A(H 30,C 7,H 32) 108.19 -0.000028 0.02 108.21 93. A(C 6,C 7,H 32) 110.46 0.000001 -0.01 110.44 94. A(H 30,C 7,H 31) 108.09 -0.000014 -0.00 108.09 95. A(C 6,C 7,H 31) 113.37 0.000060 -0.01 113.36 96. A(C 6,C 7,H 30) 107.79 -0.000041 0.02 107.81 97. A(H 31,C 7,H 32) 108.79 0.000018 -0.01 108.77 98. A(C 6,C 8,C 9) 121.78 -0.000099 0.01 121.79 99. A(C 6,C 8,C 15) 121.31 0.000065 -0.01 121.30 100. A(C 9,C 8,C 15) 116.89 0.000034 -0.00 116.89 101. A(C 8,C 9,C 10) 114.36 -0.000055 0.06 114.42 102. A(C 10,C 9,H 34) 111.92 -0.000006 0.06 111.98 103. A(H 33,C 9,H 34) 103.43 0.000014 -0.06 103.37 104. A(C 8,C 9,H 34) 103.26 0.000057 -0.03 103.23 105. A(C 10,C 9,H 33) 112.90 -0.000019 0.00 112.91 106. A(C 8,C 9,H 33) 110.00 0.000022 -0.04 109.96 107. A(C 9,C 10,C 11) 112.88 0.000021 0.03 112.91 108. A(H 35,C 10,H 36) 105.91 -0.000018 0.00 105.91 109. A(C 11,C 10,H 36) 110.67 0.000008 -0.00 110.67 110. A(C 9,C 10,H 36) 109.47 -0.000003 -0.00 109.47 111. A(C 11,C 10,H 35) 110.09 0.000004 -0.03 110.07 112. A(C 9,C 10,H 35) 107.54 -0.000015 -0.01 107.53 113. A(C 10,C 11,C 12) 114.49 0.000010 0.01 114.51 114. A(H 37,C 11,H 38) 105.97 0.000002 -0.01 105.96 115. A(C 12,C 11,H 38) 109.76 0.000027 -0.03 109.73 116. A(C 10,C 11,H 38) 108.35 -0.000008 -0.03 108.32 117. A(C 12,C 11,H 37) 108.22 -0.000024 0.02 108.24 118. A(C 10,C 11,H 37) 109.71 -0.000007 0.03 109.74 119. A(C 11,C 12,C 14) 109.20 0.000030 0.00 109.20 120. A(C 11,C 12,C 13) 109.66 -0.000070 0.02 109.68 121. A(C 14,C 12,C 15) 109.26 -0.000062 0.01 109.27 122. A(C 13,C 12,C 15) 108.95 0.000096 -0.04 108.92 123. A(C 11,C 12,C 15) 110.68 -0.000007 0.00 110.68 124. A(C 13,C 12,C 14) 109.06 0.000012 0.00 109.06 125. A(H 39,C 13,H 41) 108.36 0.000068 -0.02 108.35 126. A(H 40,C 13,H 41) 107.05 -0.000011 0.00 107.05 127. A(C 12,C 13,H 41) 112.45 -0.000068 0.02 112.47 128. A(H 39,C 13,H 40) 107.12 -0.000003 -0.01 107.12 129. A(C 12,C 13,H 40) 109.25 -0.000015 0.01 109.26 130. A(C 12,C 13,H 39) 112.33 0.000029 -0.01 112.33 131. A(H 43,C 14,H 44) 107.79 0.000004 -0.00 107.79 132. A(H 42,C 14,H 44) 108.74 -0.000006 0.00 108.75 133. A(C 12,C 14,H 44) 111.41 0.000002 -0.00 111.41 134. A(H 42,C 14,H 43) 107.44 0.000003 0.00 107.44 135. A(C 12,C 14,H 43) 108.89 -0.000006 -0.00 108.88 136. A(C 12,C 14,H 42) 112.39 0.000003 0.00 112.39 137. A(C 12,C 15,C 16) 114.61 0.000062 -0.02 114.59 138. A(C 8,C 15,C 16) 117.67 -0.000039 0.04 117.70 139. A(C 16,C 15,H 45) 108.71 -0.000021 0.02 108.73 140. A(C 12,C 15,H 45) 104.23 -0.000045 0.01 104.24 141. A(C 8,C 15,H 45) 96.95 0.000056 -0.02 96.93 142. A(C 8,C 15,C 12) 112.14 -0.000019 -0.03 112.11 143. A(C 15,C 16,C 17) 115.96 -0.000025 0.03 115.99 144. A(H 46,C 16,H 47) 105.14 0.000000 -0.02 105.12 145. A(C 17,C 16,H 47) 109.48 0.000023 -0.03 109.45 146. A(C 15,C 16,H 47) 107.91 0.000003 0.01 107.92 147. A(C 17,C 16,H 46) 110.33 -0.000004 0.02 110.35 148. A(C 15,C 16,H 46) 107.45 0.000004 -0.02 107.43 149. A(C 16,C 17,C 18) 115.17 0.000025 -0.01 115.16 150. A(C 18,C 17,H 49) 108.45 0.000005 -0.02 108.43 151. A(C 16,C 17,H 49) 108.96 0.000013 -0.00 108.96 152. A(C 18,C 17,H 48) 107.98 -0.000000 0.03 108.01 153. A(C 16,C 17,H 48) 110.21 -0.000040 0.01 110.23 154. A(H 48,C 17,H 49) 105.62 -0.000005 -0.01 105.61 155. A(C 6,C 18,C 17) 112.44 0.000004 -0.03 112.41 156. A(C 19,C 18,H 50) 107.94 -0.000012 0.01 107.96 157. A(C 17,C 18,H 50) 108.76 -0.000003 0.01 108.77 158. A(C 6,C 18,H 50) 105.74 0.000009 0.02 105.76 159. A(C 17,C 18,C 19) 110.36 0.000041 -0.01 110.36 160. A(C 6,C 18,C 19) 111.35 -0.000039 0.00 111.36 161. A(H 51,C 19,H 52) 105.84 0.000003 -0.00 105.84 162. A(C 18,C 19,H 52) 108.82 -0.000003 -0.01 108.81 163. A(C 2,C 19,H 52) 108.70 -0.000004 -0.01 108.69 164. A(C 18,C 19,H 51) 108.03 -0.000001 -0.00 108.03 165. A(C 2,C 19,H 51) 109.68 -0.000002 0.00 109.69 166. A(C 2,C 19,C 18) 115.34 0.000007 0.01 115.36 167. D(H 22,C 1,C 0,H 21) 0.08 -0.000000 -0.01 0.08 168. D(C 2,C 1,C 0,H 21) -179.53 0.000002 0.04 -179.49 169. D(C 2,C 1,C 0,H 20) 0.69 0.000004 0.03 0.72 170. D(H 22,C 1,C 0,H 20) -179.70 0.000002 -0.02 -179.71 171. D(C 4,C 2,C 1,C 0) 63.50 0.000003 0.34 63.84 0.42 172. D(C 3,C 2,C 1,C 0) -58.25 -0.000000 0.33 -57.92 0.42 173. D(C 4,C 2,C 1,H 22) -116.12 0.000005 0.38 -115.74 0.48 174. D(C 3,C 2,C 1,H 22) 122.13 0.000002 0.38 122.51 0.48 175. D(C 19,C 2,C 1,C 0) -179.18 0.000005 0.33 -178.86 0.40 176. D(H 24,C 3,C 2,C 19) -58.93 -0.000003 0.06 -58.87 177. D(H 24,C 3,C 2,C 1) -178.45 -0.000001 0.05 -178.40 178. D(H 24,C 3,C 2,C 4) 60.94 0.000003 0.05 60.99 179. D(H 23,C 3,C 2,C 19) 61.70 -0.000004 0.05 61.76 180. D(H 23,C 3,C 2,C 1) -57.81 -0.000002 0.04 -57.77 181. D(H 23,C 3,C 2,C 4) -178.43 0.000002 0.05 -178.38 182. D(H 26,C 4,C 2,C 19) 176.63 0.000002 0.04 176.68 183. D(H 26,C 4,C 2,C 3) 55.04 0.000003 0.05 55.09 184. D(H 26,C 4,C 2,C 1) -65.66 -0.000001 0.03 -65.62 185. D(C 5,C 4,C 2,C 3) -66.64 0.000001 0.05 -66.59 186. D(C 5,C 4,C 2,C 1) 172.67 -0.000003 0.03 172.70 187. D(C 5,C 4,C 2,C 19) 54.96 0.000000 0.04 55.00 188. D(H 28,C 5,C 4,H 27) -173.55 -0.000005 -0.04 -173.58 189. D(H 28,C 5,C 4,H 26) -57.74 -0.000004 -0.02 -57.77 190. D(H 28,C 5,C 4,C 2) 64.30 0.000006 -0.04 64.26 191. D(C 6,C 5,C 4,H 27) 65.54 0.000003 -0.03 65.51 192. D(C 6,C 5,C 4,H 26) -178.66 0.000004 -0.02 -178.68 193. D(C 6,C 5,C 4,C 2) -56.61 0.000014 -0.03 -56.64 194. D(C 7,C 6,C 5,H 29) 51.50 0.000045 -0.02 51.48 195. D(C 8,C 6,C 5,C 4) 173.93 -0.000049 0.03 173.96 196. D(C 7,C 6,C 5,C 4) -70.97 0.000056 -0.05 -71.02 197. D(C 7,C 6,C 5,H 28) 168.17 0.000053 -0.03 168.14 198. D(C 8,C 6,C 5,H 29) -63.60 -0.000061 0.05 -63.54 199. D(C 8,C 6,C 5,H 28) 53.08 -0.000052 0.05 53.12 200. D(H 31,C 7,C 6,C 8) -51.98 -0.000005 0.28 -51.70 201. D(H 31,C 7,C 6,C 5) -173.85 -0.000015 0.30 -173.55 202. D(H 30,C 7,C 6,C 18) -56.50 -0.000008 0.24 -56.25 203. D(H 30,C 7,C 6,C 8) -171.58 0.000005 0.27 -171.31 204. D(H 31,C 7,C 6,C 18) 63.11 -0.000018 0.25 63.35 205. D(H 30,C 7,C 6,C 5) 66.55 -0.000006 0.29 66.84 206. D(C 15,C 8,C 6,C 7) 79.36 0.000026 -0.11 79.24 207. D(C 15,C 8,C 6,C 5) -161.43 0.000017 -0.13 -161.56 208. D(C 9,C 8,C 6,C 18) 140.36 0.000014 -0.05 140.31 209. D(C 9,C 8,C 6,C 7) -102.08 0.000028 -0.08 -102.16 210. D(C 9,C 8,C 6,C 5) 17.14 0.000019 -0.10 17.03 211. D(H 34,C 9,C 8,C 6) 72.96 0.000065 -0.37 72.59 212. D(H 33,C 9,C 8,C 15) 141.72 0.000016 -0.23 141.48 213. D(H 33,C 9,C 8,C 6) -36.90 0.000014 -0.27 -37.17 214. D(C 10,C 9,C 8,C 15) 13.44 0.000068 -0.25 13.19 215. D(C 10,C 9,C 8,C 6) -165.18 0.000066 -0.28 -165.47 216. D(H 35,C 10,C 9,H 33) -57.84 0.000009 0.18 -57.67 217. D(H 35,C 10,C 9,C 8) 68.95 -0.000025 0.17 69.13 218. D(C 11,C 10,C 9,H 34) 64.30 -0.000001 0.23 64.53 219. D(C 11,C 10,C 9,C 8) -52.68 -0.000033 0.19 -52.49 220. D(H 35,C 10,C 9,H 34) -174.07 0.000007 0.21 -173.86 221. D(C 11,C 10,C 9,H 33) -179.47 0.000001 0.20 -179.28 222. D(H 37,C 11,C 10,H 36) 35.91 0.000023 -0.10 35.81 223. D(H 37,C 11,C 10,H 35) 152.65 0.000008 -0.12 152.53 224. D(H 37,C 11,C 10,C 9) -87.17 0.000006 -0.12 -87.30 225. D(C 12,C 11,C 10,H 36) 157.79 -0.000007 -0.04 157.75 226. D(C 12,C 11,C 10,H 35) -85.47 -0.000022 -0.06 -85.52 227. D(C 12,C 11,C 10,C 9) 34.71 -0.000024 -0.06 34.65 228. D(C 13,C 12,C 11,C 10) -103.60 -0.000003 0.03 -103.57 229. D(C 13,C 12,C 11,H 37) 19.10 -0.000024 0.09 19.19 230. D(C 14,C 12,C 11,H 38) 14.86 -0.000012 0.06 14.92 231. D(C 14,C 12,C 11,H 37) -100.35 -0.000015 0.07 -100.28 232. D(C 14,C 12,C 11,C 10) 136.95 0.000006 0.01 136.97 233. D(C 13,C 12,C 11,H 38) 134.32 -0.000020 0.07 134.39 234. D(H 40,C 13,C 12,C 15) 176.75 -0.000011 0.06 176.81 235. D(H 40,C 13,C 12,C 14) 57.56 0.000001 0.07 57.63 236. D(H 40,C 13,C 12,C 11) -61.97 -0.000002 0.05 -61.92 237. D(H 39,C 13,C 12,C 15) 58.02 -0.000015 0.07 58.09 238. D(H 39,C 13,C 12,C 14) -61.16 -0.000004 0.07 -61.09 239. D(H 39,C 13,C 12,C 11) 179.31 -0.000006 0.06 179.37 240. D(H 43,C 14,C 12,C 15) 174.27 -0.000036 0.02 174.28 241. D(H 43,C 14,C 12,C 13) -66.74 0.000051 -0.02 -66.76 242. D(H 43,C 14,C 12,C 11) 53.08 -0.000008 0.01 53.09 243. D(H 42,C 14,C 12,C 15) -66.81 -0.000035 0.02 -66.80 244. D(H 42,C 14,C 12,C 13) 52.18 0.000053 -0.02 52.16 245. D(H 42,C 14,C 12,C 11) 172.00 -0.000007 0.01 172.01 246. D(C 16,C 15,C 12,C 14) 46.74 0.000010 -0.07 46.67 247. D(C 16,C 15,C 12,C 13) -72.33 -0.000025 -0.05 -72.38 248. D(C 16,C 15,C 12,C 11) 167.02 0.000004 -0.06 166.96 249. D(C 8,C 15,C 12,C 14) -175.73 -0.000003 -0.06 -175.78 250. D(C 8,C 15,C 12,C 13) 65.21 -0.000038 -0.04 65.17 251. D(C 8,C 15,C 12,C 11) -55.45 -0.000010 -0.05 -55.49 252. D(H 45,C 15,C 8,C 6) 110.36 -0.000036 0.23 110.59 253. D(C 16,C 15,C 8,C 9) 176.35 -0.000032 0.17 176.52 254. D(C 16,C 15,C 8,C 6) -5.03 -0.000032 0.20 -4.82 255. D(C 12,C 15,C 8,C 9) 40.21 -0.000065 0.19 40.40 256. D(C 12,C 15,C 8,C 6) -141.16 -0.000065 0.22 -140.94 257. D(H 46,C 16,C 15,H 45) 43.26 -0.000029 -0.29 42.97 258. D(H 46,C 16,C 15,C 12) -72.88 0.000004 -0.30 -73.18 259. D(H 46,C 16,C 15,C 8) 152.03 0.000006 -0.28 151.75 260. D(C 17,C 16,C 15,H 45) -80.66 -0.000009 -0.32 -80.99 261. D(C 17,C 16,C 15,C 12) 163.20 0.000024 -0.33 162.86 262. D(C 17,C 16,C 15,C 8) 28.11 0.000026 -0.31 27.80 263. D(H 48,C 17,C 16,H 47) -119.72 -0.000018 0.35 -119.38 264. D(H 48,C 17,C 16,H 46) -4.48 -0.000006 0.32 -4.16 265. D(H 48,C 17,C 16,C 15) 117.94 -0.000023 0.33 118.27 266. D(C 18,C 17,C 16,H 47) 117.83 -0.000005 0.31 118.13 267. D(C 18,C 17,C 16,H 46) -126.92 0.000007 0.28 -126.65 268. D(C 18,C 17,C 16,C 15) -4.51 -0.000010 0.29 -4.22 269. D(C 19,C 18,C 17,H 49) -42.26 0.000009 -0.16 -42.42 270. D(C 19,C 18,C 17,H 48) 71.73 0.000005 -0.16 71.57 271. D(C 19,C 18,C 17,C 16) -164.63 -0.000029 -0.13 -164.76 272. D(C 6,C 18,C 17,H 49) 82.73 -0.000009 -0.18 82.55 273. D(C 6,C 18,C 17,H 48) -163.27 -0.000013 -0.19 -163.46 274. D(C 6,C 18,C 17,C 16) -39.63 -0.000047 -0.16 -39.79 275. D(C 19,C 18,C 6,C 8) -175.06 0.000027 0.02 -175.04 276. D(C 19,C 18,C 6,C 7) 72.83 -0.000083 0.11 72.94 277. D(C 19,C 18,C 6,C 5) -49.86 -0.000020 0.07 -49.80 278. D(C 17,C 18,C 6,C 8) 60.49 0.000001 0.05 60.54 279. D(C 17,C 18,C 6,C 7) -51.62 -0.000110 0.14 -51.48 280. D(C 17,C 18,C 6,C 5) -174.32 -0.000047 0.10 -174.22 281. D(H 51,C 19,C 18,H 50) 60.92 0.000012 -0.08 60.84 282. D(H 51,C 19,C 18,C 17) -57.82 -0.000000 -0.10 -57.92 283. D(H 51,C 19,C 18,C 6) 176.56 -0.000007 -0.05 176.51 284. D(C 2,C 19,C 18,H 50) -62.19 0.000011 -0.09 -62.28 285. D(C 2,C 19,C 18,C 17) 179.08 -0.000001 -0.11 178.96 286. D(C 2,C 19,C 18,C 6) 53.46 -0.000008 -0.06 53.40 287. D(H 51,C 19,C 2,C 4) -176.83 -0.000004 -0.01 -176.84 288. D(H 51,C 19,C 2,C 3) -55.05 0.000001 -0.02 -55.07 289. D(H 51,C 19,C 2,C 1) 64.99 0.000003 0.01 65.00 290. D(C 18,C 19,C 2,C 4) -54.61 -0.000002 -0.00 -54.61 291. D(C 18,C 19,C 2,C 3) 67.17 0.000003 -0.01 67.17 292. D(C 18,C 19,C 2,C 1) -172.79 0.000005 0.02 -172.77 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.815 %) Internal coordinates : 0.000 s ( 0.168 %) B/P matrices and projection : 0.011 s (46.097 %) Hessian update/contruction : 0.002 s ( 6.751 %) Making the step : 0.006 s (25.675 %) Converting the step to Cartesian: 0.001 s ( 2.605 %) Storing new data : 0.000 s ( 0.177 %) Checking convergence : 0.000 s ( 0.168 %) Final printing : 0.002 s (10.536 %) Total time : 0.023 s Time for energy+gradient : 66.514 s Time for complete geometry iter : 66.718 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.634443 -0.285725 -1.463466 C 4.453922 -0.900062 -1.430178 C 3.298462 -0.516377 -0.514345 C 3.761929 -0.589473 0.949057 C 2.816720 0.904160 -0.873571 C 1.545719 1.307934 -0.127815 C 0.380700 0.327914 -0.356996 C -0.156395 0.463703 -1.819787 C -0.813520 0.614676 0.460166 C -1.011131 1.917402 1.113078 C -2.095552 1.928145 2.179537 C -3.430691 1.372876 1.677435 C -3.301431 0.214556 0.650868 C -3.589013 0.741803 -0.763052 C -4.318154 -0.878004 0.993672 C -1.844062 -0.399978 0.682531 C -1.699258 -1.734675 -0.053254 C -0.258731 -2.161460 -0.401799 C 0.824550 -1.140543 -0.052135 C 2.133589 -1.487133 -0.766759 H 5.870126 0.557451 -0.807283 H 6.418588 -0.606443 -2.150944 H 4.280206 -1.742208 -2.109781 H 4.128803 -1.599314 1.181205 H 2.961179 -0.349523 1.664364 H 4.588001 0.113072 1.127169 H 3.610385 1.631228 -0.646906 H 2.656425 0.962668 -1.962151 H 1.767009 1.352349 0.950680 H 1.246758 2.322592 -0.434087 H 0.630290 0.112772 -2.500272 H -1.059544 -0.129612 -2.008389 H -0.369089 1.515853 -2.054416 H -0.048133 2.304736 1.477648 H -1.256010 2.594751 0.262116 H -1.731841 1.327819 3.028702 H -2.220304 2.948159 2.563879 H -4.017816 2.179400 1.214424 H -4.013088 1.035562 2.546070 H -3.498282 -0.042761 -1.527803 H -4.620820 1.118315 -0.806659 H -2.928164 1.577271 -1.043292 H -4.370241 -1.657977 0.222290 H -5.316400 -0.423578 1.070869 H -4.088574 -1.351378 1.960367 H -1.637929 -0.565687 1.773805 H -2.186870 -2.502536 0.559995 H -2.297637 -1.680117 -0.973578 H -0.010259 -3.105853 0.101097 H -0.200224 -2.375464 -1.479222 H 1.010200 -1.177953 1.035262 H 2.427464 -2.506274 -0.465472 H 1.943696 -1.537058 -1.852874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.647553 -0.539943 -2.765550 1 C 6.0000 0 12.011 8.416693 -1.700871 -2.702645 2 C 6.0000 0 12.011 6.233189 -0.975811 -0.971972 3 C 6.0000 0 12.011 7.109016 -1.113943 1.793459 4 C 6.0000 0 12.011 5.322829 1.708615 -1.650810 5 C 6.0000 0 12.011 2.920985 2.471637 -0.241535 6 C 6.0000 0 12.011 0.719418 0.619668 -0.674625 7 C 6.0000 0 12.011 -0.295545 0.876271 -3.438899 8 C 6.0000 0 12.011 -1.537330 1.161570 0.869588 9 C 6.0000 0 12.011 -1.910761 3.623365 2.103412 10 C 6.0000 0 12.011 -3.960020 3.643665 4.118728 11 C 6.0000 0 12.011 -6.483066 2.594359 3.169893 12 C 6.0000 0 12.011 -6.238800 0.405452 1.229962 13 C 6.0000 0 12.011 -6.782251 1.401805 -1.441959 14 C 6.0000 0 12.011 -8.160128 -1.659187 1.877767 15 C 6.0000 0 12.011 -3.484772 -0.755849 1.289797 16 C 6.0000 0 12.011 -3.211132 -3.278061 -0.100635 17 C 6.0000 0 12.011 -0.488931 -4.084567 -0.759290 18 C 6.0000 0 12.011 1.558174 -2.155314 -0.098521 19 C 6.0000 0 12.011 4.031898 -2.810275 -1.448965 20 H 1.0000 0 1.008 11.092931 1.053431 -1.525544 21 H 1.0000 0 1.008 12.129374 -1.146011 -4.064695 22 H 1.0000 0 1.008 8.088417 -3.292295 -3.986908 23 H 1.0000 0 1.008 7.802307 -3.022266 2.232155 24 H 1.0000 0 1.008 5.595817 -0.660503 3.145192 25 H 1.0000 0 1.008 8.670065 0.213675 2.130041 26 H 1.0000 0 1.008 6.822639 3.082575 -1.222475 27 H 1.0000 0 1.008 5.019916 1.819179 -3.707928 28 H 1.0000 0 1.008 3.339163 2.555569 1.796524 29 H 1.0000 0 1.008 2.356030 4.389063 -0.820306 30 H 1.0000 0 1.008 1.191075 0.213107 -4.724829 31 H 1.0000 0 1.008 -2.002248 -0.244931 -3.795306 32 H 1.0000 0 1.008 -0.697477 2.864546 -3.882284 33 H 1.0000 0 1.008 -0.090959 4.355319 2.792350 34 H 1.0000 0 1.008 -2.373514 4.903369 0.495327 35 H 1.0000 0 1.008 -3.272705 2.509215 5.723417 36 H 1.0000 0 1.008 -4.195767 5.571213 4.845028 37 H 1.0000 0 1.008 -7.592571 4.118468 2.294929 38 H 1.0000 0 1.008 -7.583637 1.956928 4.811375 39 H 1.0000 0 1.008 -6.610796 -0.080806 -2.887130 40 H 1.0000 0 1.008 -8.732084 2.113309 -1.524364 41 H 1.0000 0 1.008 -5.533428 2.980610 -1.971537 42 H 1.0000 0 1.008 -8.258558 -3.133122 0.420067 43 H 1.0000 0 1.008 -10.046540 -0.800446 2.023649 44 H 1.0000 0 1.008 -7.726285 -2.553735 3.704556 45 H 1.0000 0 1.008 -3.095238 -1.068994 3.352007 46 H 1.0000 0 1.008 -4.132585 -4.729107 1.058236 47 H 1.0000 0 1.008 -4.341905 -3.174960 -1.839796 48 H 1.0000 0 1.008 -0.019386 -5.869211 0.191046 49 H 1.0000 0 1.008 -0.378368 -4.488976 -2.795324 50 H 1.0000 0 1.008 1.909002 -2.226009 1.956362 51 H 1.0000 0 1.008 4.587242 -4.736172 -0.879615 52 H 1.0000 0 1.008 3.673053 -2.904619 -3.501424 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331219851783 0.00000000 0.00000000 C 2 1 0 1.523500096651 124.84635167 0.00000000 C 3 2 1 1.536780036481 109.37363901 302.08300421 C 3 2 1 1.542414977235 109.19711376 63.83624724 C 5 3 2 1.527949428779 112.92411298 172.70117742 C 6 5 3 1.539556223946 112.86721171 303.35539942 C 7 6 5 1.564181937242 110.10792502 288.98388016 C 7 6 5 1.475177155411 113.97875112 173.96227978 C 9 7 6 1.470523253574 121.79947229 17.03463434 C 10 9 7 1.520992948165 114.41743246 194.53173906 C 11 10 9 1.530693965521 112.91250329 307.51323327 C 12 11 10 1.553142798900 114.50408517 34.64609558 C 13 12 11 1.536184359617 109.68241213 256.43142106 C 13 12 11 1.531315667625 109.20104437 136.96559575 C 9 7 6 1.463211279878 121.30178106 198.44014858 C 16 9 7 1.530935521207 117.70381315 355.17734900 C 17 16 9 1.542318089333 115.98919020 27.79734699 C 18 17 16 1.529063270116 115.16763852 355.78052984 C 19 18 17 1.531141317850 110.35452495 195.24083303 H 1 2 3 1.094106907174 122.11859896 0.72209717 H 1 2 3 1.091041082562 121.16155531 180.50820426 H 2 1 3 1.096013896215 118.66196757 179.56726704 H 4 3 2 1.099212494045 110.21016659 302.22997328 H 4 3 2 1.100200555957 112.90744328 181.59796337 H 4 3 2 1.098948051521 110.52565727 61.02505313 H 5 3 2 1.099958901007 109.59773164 294.37520439 H 5 3 2 1.101873089395 108.93088577 49.77779645 H 6 5 3 1.101858191706 108.74271642 64.26421933 H 6 5 3 1.101232086022 109.48536677 180.65296773 H 8 7 6 1.097764141299 107.81120778 66.83652938 H 8 7 6 1.096937053242 113.36243442 186.44553789 H 8 7 6 1.098776354673 110.44390761 308.80101641 H 10 9 7 1.100138023391 109.96267071 322.82718985 H 10 9 7 1.114855550712 103.22960124 72.59398650 H 11 10 9 1.101706622827 107.53028499 69.12552930 H 11 10 9 1.097137449733 109.46683747 183.74327401 H 12 11 10 1.099807189814 109.73775723 272.70203907 H 12 11 10 1.098860116281 108.32140828 157.45437708 H 14 13 12 1.099371419866 112.32590538 179.36494120 H 14 13 12 1.099222004874 109.25654873 298.08177673 H 14 13 12 1.101481748405 112.46911008 56.80991610 H 15 13 12 1.098225873424 112.39392354 172.01114360 H 15 13 12 1.099526057120 108.88303006 53.08951603 H 15 13 12 1.100585641545 111.40782384 294.34676595 H 16 9 7 1.122866906253 96.93465708 110.59258539 H 17 16 9 1.097018326652 107.42879598 151.75512882 H 17 16 9 1.099104654753 107.91850836 264.63727140 H 18 17 16 1.098417555126 110.22626720 118.26569265 H 18 17 16 1.100027384815 108.95675837 233.72208329 H 19 18 17 1.103765380148 108.77294502 76.98241811 H 20 19 18 1.102626220625 108.03229739 302.08034405 H 20 19 18 1.103719846084 108.80991363 56.54376364 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515640943910 0.00000000 0.00000000 C 2 1 0 2.878997947674 124.84635167 0.00000000 C 3 2 1 2.904093397026 109.37363901 302.08300421 C 3 2 1 2.914741891832 109.19711376 63.83624724 C 5 3 2 2.887405966874 112.92411298 172.70117742 C 6 5 3 2.909339631031 112.86721171 303.35539942 C 7 6 5 2.955875485013 110.10792502 288.98388016 C 7 6 5 2.787680822744 113.97875112 173.96227978 C 9 7 6 2.778886222817 121.79947229 17.03463434 C 10 9 7 2.874260123658 114.41743246 194.53173906 C 11 10 9 2.892592389681 112.91250329 307.51323327 C 12 11 10 2.935014536792 114.50408517 34.64609558 C 13 12 11 2.902967730890 109.68241213 256.43142106 C 13 12 11 2.893767236394 109.20104437 136.96559575 C 9 7 6 2.765068595033 121.30178106 198.44014858 C 16 9 7 2.893048863772 117.70381315 355.17734900 C 17 16 9 2.914558800233 115.98919020 27.79734699 C 18 17 16 2.889510821958 115.16763852 355.78052984 C 19 18 17 2.893437763067 110.35452495 195.24083303 H 1 2 3 2.067562415791 122.11859896 0.72209717 H 1 2 3 2.061768846898 121.16155531 180.50820426 H 2 1 3 2.071166102819 118.66196757 179.56726704 H 4 3 2 2.077210576730 110.21016659 302.22997328 H 4 3 2 2.079077743146 112.90744328 181.59796337 H 4 3 2 2.076710852782 110.52565727 61.02505313 H 5 3 2 2.078621081473 109.59773164 294.37520439 H 5 3 2 2.082238373294 108.93088577 49.77779645 H 6 5 3 2.082210220742 108.74271642 64.26421933 H 6 5 3 2.081027052468 109.48536677 180.65296773 H 8 7 6 2.074473586694 107.81120778 66.83652938 H 8 7 6 2.072910616779 113.36243442 186.44553789 H 8 7 6 2.076386392760 110.44390761 308.80101641 H 10 9 7 2.078959573723 109.96267071 322.82718985 H 10 9 7 2.106771669728 103.22960124 72.59398650 H 11 10 9 2.081923797070 107.53028499 69.12552930 H 11 10 9 2.073289311264 109.46683747 183.74327401 H 12 11 10 2.078334388866 109.73775723 272.70203907 H 12 11 10 2.076544679261 108.32140828 157.45437708 H 14 13 12 2.077510903006 112.32590538 179.36494120 H 14 13 12 2.077228549592 109.25654873 298.08177673 H 14 13 12 2.081498845998 112.46911008 56.80991610 H 15 13 12 2.075346133957 112.39392354 172.01114360 H 15 13 12 2.077803125066 108.88303006 53.08951603 H 15 13 12 2.079805449446 111.40782384 294.34676595 H 16 9 7 2.121910937662 96.93465708 110.59258539 H 17 16 9 2.073064201265 107.42879598 151.75512882 H 17 16 9 2.077006790001 107.91850836 264.63727140 H 18 17 16 2.075708359880 110.22626720 118.26569265 H 18 17 16 2.078750497113 108.95675837 233.72208329 H 19 18 17 2.085814284584 108.77294502 76.98241811 H 20 19 18 2.083661585062 108.03229739 302.08034405 H 20 19 18 2.085728237673 108.80991363 56.54376364 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19270 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43817 la=0 lb=0: 6680 shell pairs la=1 lb=0: 7362 shell pairs la=1 lb=1: 2061 shell pairs la=2 lb=0: 1958 shell pairs la=2 lb=1: 1064 shell pairs la=2 lb=2: 145 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1743.259406702932 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.521e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554326 Total number of batches ... 8685 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57739 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124910 Total number of batches ... 999 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242907 Total number of batches ... 1928 Average number of points per batch ... 125 Average number of grid points per atom ... 4583 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -780.7724166259238245 0.00e+00 3.95e-05 1.28e-03 9.75e-05 5.3 *** Restarting incremental Fock matrix formation *** 2 -780.7724570937309636 -4.05e-05 1.74e-05 6.12e-04 1.72e-04 5.3 3 -780.7724639521209156 -6.86e-06 6.79e-06 2.50e-04 5.66e-05 3.3 4 -780.7724644713227917 -5.19e-07 2.57e-06 1.53e-04 1.16e-05 3.0 5 -780.7724644900829389 -1.88e-08 1.10e-06 6.34e-05 8.15e-06 2.6 6 -780.7724645010514450 -1.10e-08 2.19e-07 6.31e-06 2.17e-06 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 9.616 sec) Old exchange energy : -62.119326481 Eh New exchange energy : -62.119340708 Eh Exchange energy change after final integration : -0.000014227 Eh Total energy after final integration : -780.772478728 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77247872824285 Eh -21245.89927 eV Components: Nuclear Repulsion : 1743.25940670293244 Eh 47436.50008 eV Electronic Energy : -2524.03187120398388 Eh -68682.39896 eV One Electron Energy: -4495.63419273627278 Eh -122332.42564 eV Two Electron Energy: 1971.60232153228890 Eh 53650.02668 eV Virial components: Potential Energy : -1551.94706146737553 Eh -42230.62651 eV Kinetic Energy : 771.17458273913280 Eh 20984.72724 eV Virial Ratio : 2.01244581474018 DFT components: N(Alpha) : 76.000009658078 electrons N(Beta) : 76.000009658078 electrons N(Total) : 152.000019316157 electrons E(XC) : -58.010899399542 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0969e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3125e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1865e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3750e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1694e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4767e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 32 sec Finished LeanSCF after 32.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1773, -0.0228, 0.0063) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772478728243 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.6 sec) COSX-gradient ... done ( 14.8 sec) XC gradient ... done ( 5.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000003650 0.000009169 -0.000005360 2 C : 0.000001769 0.000000441 0.000009404 3 C : -0.000004009 0.000008140 -0.000008240 4 C : 0.000001350 -0.000003475 0.000000178 5 C : 0.000003886 0.000003269 0.000002467 6 C : 0.000010737 -0.000003170 -0.000010886 7 C : 0.000007952 0.000009219 0.000016447 8 C : -0.000011154 0.000026560 0.000007852 9 C : -0.000009633 -0.000019611 -0.000025373 10 C : -0.000020675 -0.000014933 0.000050313 11 C : 0.000017969 0.000008294 -0.000009960 12 C : -0.000002586 -0.000001716 -0.000002120 13 C : 0.000002150 0.000009233 0.000009932 14 C : 0.000034590 -0.000018081 -0.000016581 15 C : -0.000002699 0.000002048 0.000000018 16 C : 0.000001189 0.000000884 -0.000033311 17 C : -0.000005761 0.000008330 0.000003784 18 C : -0.000001817 -0.000011119 0.000011487 19 C : 0.000001816 -0.000001331 0.000005177 20 C : 0.000003575 0.000004684 -0.000002555 21 H : -0.000002739 -0.000001580 -0.000005418 22 H : -0.000001323 -0.000001116 0.000001255 23 H : 0.000000707 -0.000009600 0.000008785 24 H : 0.000000338 -0.000000473 0.000002194 25 H : -0.000002596 0.000003499 -0.000000119 26 H : -0.000001428 0.000003135 -0.000003369 27 H : 0.000001391 -0.000001762 -0.000001245 28 H : -0.000003774 -0.000002811 -0.000001420 29 H : 0.000003108 -0.000001081 -0.000003505 30 H : -0.000001967 -0.000000908 -0.000004181 31 H : -0.000001010 -0.000009113 0.000004201 32 H : -0.000042212 0.000016737 -0.000000554 33 H : -0.000001260 -0.000006120 0.000003152 34 H : -0.000015115 0.000019215 -0.000009411 35 H : -0.000009804 -0.000000587 -0.000025067 36 H : -0.000000117 -0.000000620 -0.000001984 37 H : -0.000001228 0.000002995 -0.000004228 38 H : -0.000004192 0.000000535 0.000003910 39 H : -0.000000976 0.000000337 0.000000316 40 H : 0.000006081 0.000001016 0.000003790 41 H : 0.000001207 0.000001075 -0.000002165 42 H : 0.000032083 -0.000006363 -0.000006959 43 H : -0.000002838 0.000001266 0.000001301 44 H : 0.000000186 0.000000236 0.000001753 45 H : -0.000000198 0.000000620 0.000004463 46 H : 0.000018775 0.000003814 0.000006622 47 H : 0.000007563 -0.000003282 0.000004251 48 H : -0.000005902 -0.000009214 0.000005429 49 H : -0.000003460 -0.000005385 -0.000001241 50 H : -0.000003476 -0.000004348 0.000007496 51 H : 0.000002048 -0.000001792 0.000003699 52 H : 0.000000776 -0.000001490 0.000004300 53 H : -0.000000948 -0.000003673 0.000001272 Difference to translation invariance: : 0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004292768 0.0000316592 0.0000544324 Norm of the Cartesian gradient ... 0.0001281028 RMS gradient ... 0.0000101592 MAX gradient ... 0.0000503132 ------- TIMINGS ------- Total SCF gradient time .... 20.976 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.145 sec ( 0.7%) RI-J Coulomb gradient .... 0.636 sec ( 3.0%) COSX gradient .... 14.828 sec ( 70.7%) XC gradient .... 5.365 sec ( 25.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.772478728 Eh Current gradient norm .... 0.000128103 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 292 Lowest eigenvalues of the Hessian: -0.003086040 0.001191715 0.001442060 0.002333324 0.002935880 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00308604 and components: 1. -0.00001384 2. -0.00119051 3. -0.00521337 4. 0.00443510 5. 0.00046710 6. 0.00121572 7. -0.00658120 8. 0.00459648 9. -0.00270849 10. 0.00060041 11. 0.00067612 12. 0.00095556 13. -0.00306455 14. -0.00048056 15. -0.00281909 16. 0.00684571 17. 0.00075313 18. 0.00222071 19. 0.00010316 20. 0.00517417 21. 0.00080491 22. 0.00183184 23. -0.00170306 24. 0.00016537 25. 0.00033322 26. -0.00094060 27. -0.00144500 28. -0.00100474 29. 0.00071690 30. 0.00081692 31. -0.00027060 32. 0.00005788 33. -0.00052175 34. -0.00170337 35. 0.00008128 36. 0.00164892 37. -0.00009376 38. 0.00018347 39. 0.00009945 40. -0.00016649 41. -0.00014051 42. 0.00019475 43. 0.00011599 44. 0.00019234 45. 0.00001042 46. 0.00003905 47. -0.00010376 48. -0.00321548 49. -0.00023257 50. 0.00049444 51. -0.00003650 52. -0.00007517 53. -0.00032789 54. -0.00040646 55. -0.00034055 56. 0.00590319 57. -0.00063968 58. -0.00524191 59. 0.01295099 60. -0.00707571 61. -0.00632340 62. 0.00016001 63. -0.02572906 64. -0.00665044 65. 0.00118330 66. 0.00077961 67. 0.02931282 68. 0.00167279 69. -0.00649901 70. -0.00165334 71. 0.01655968 72. 0.00375632 73. -0.01391249 74. -0.00088816 75. -0.00169381 76. 0.00973348 77. -0.01036892 78. 0.00060142 79. 0.00231280 80. -0.00360926 81. -0.00129050 82. 0.00223925 83. 0.00003060 84. 0.00144181 85. 0.00117942 86. -0.01467775 87. -0.00564229 88. 0.00080168 89. 0.02718270 90. -0.00458185 91. -0.00153275 92. -0.00141125 93. 0.00027996 94. -0.00164896 95. -0.00095619 96. 0.00235530 97. 0.00120659 98. -0.00106917 99. 0.00336253 100. -0.00250589 101. 0.00124848 102. 0.01032464 103. -0.00441162 104. 0.00587536 105. -0.00503739 106. -0.00840357 107. 0.00457965 108. -0.00314948 109. -0.00028943 110. 0.00048751 111. -0.00011736 112. -0.00213441 113. 0.00098374 114. 0.00058966 115. 0.00218520 116. 0.00018982 117. -0.00193470 118. -0.00192652 119. 0.00379402 120. -0.00634708 121. -0.00799643 122. 0.01065949 123. -0.00216942 124. 0.00195451 125. 0.00685995 126. -0.00327630 127. -0.00469851 128. 0.00108492 129. -0.00315938 130. 0.00323738 131. 0.00069021 132. -0.00077005 133. 0.00038563 134. 0.00050686 135. 0.00021861 136. -0.00095693 137. 0.00414097 138. -0.00180060 139. 0.00191794 140. -0.01720959 141. 0.01357941 142. -0.00186900 143. -0.00314980 144. 0.00305885 145. 0.00114501 146. 0.00206486 147. -0.00206814 148. -0.00023736 149. 0.00027714 150. -0.00004372 151. 0.00255710 152. -0.00011407 153. -0.00218231 154. -0.00061788 155. -0.00602194 156. 0.00148088 157. 0.00055195 158. 0.00420293 159. 0.00062551 160. -0.00038972 161. -0.00003534 162. -0.00348659 163. -0.00006234 164. 0.00199581 165. 0.00103601 166. 0.00048046 167. -0.00835873 168. 0.05434361 169. 0.04791376 170. -0.01478858 171. 0.41526811 172. 0.41289993 173. 0.47677120 174. 0.47440302 175. 0.40284012 176. 0.02223166 177. 0.00668125 178. 0.01942065 179. 0.01878707 180. 0.00323666 181. 0.01597606 182. 0.00407995 183. 0.01142702 184. -0.00830504 185. 0.00594461 186. -0.01378744 187. -0.00140246 188. 0.00061223 189. 0.00370239 190. -0.00211855 191. 0.00242800 192. 0.00551816 193. -0.00030279 194. 0.01295018 195. -0.02013228 196. 0.00988828 197. 0.01446196 198. -0.01707038 199. -0.01555860 200. -0.00242924 201. -0.01121487 202. -0.00616916 203. -0.00136085 204. -0.00723755 205. -0.01014648 206. -0.01530252 207. -0.00273705 208. -0.02237008 209. -0.02153724 210. -0.00897177 211. -0.03771965 212. -0.03926778 213. -0.03329978 214. -0.02628611 215. -0.02031810 216. 0.03459331 217. 0.02004877 218. 0.03528016 219. 0.01874897 220. 0.03657995 221. 0.03329351 222. 0.00432440 223. 0.00026041 224. 0.00058610 225. 0.00092795 226. -0.00313604 227. -0.00281035 228. -0.01361855 229. -0.01695649 230. -0.01709182 231. -0.01791529 232. -0.01457736 233. -0.01613302 234. -0.01827087 235. -0.01600623 236. -0.01813134 237. -0.01955293 238. -0.01728830 239. -0.01941341 240. 0.00113630 241. 0.01062792 242. 0.00639183 243. 0.00131041 244. 0.01080203 245. 0.00656595 246. 0.00159631 247. -0.00254032 248. -0.00012241 249. 0.00205332 250. -0.00208331 251. 0.00033459 252. 0.02446570 253. 0.01967288 254. 0.01365128 255. 0.01677758 256. 0.01075598 257. -0.03517597 258. -0.01726119 259. -0.01731763 260. -0.02995611 261. -0.01204133 262. -0.01209778 263. 0.01708881 264. 0.02032757 265. 0.01575495 266. 0.01857398 267. 0.02181274 268. 0.01724012 269. -0.01656804 270. -0.01736867 271. -0.01995069 272. -0.02105209 273. -0.02185272 274. -0.02443474 275. 0.01462347 276. -0.00680174 277. -0.00131761 278. 0.01860588 279. -0.00281932 280. 0.00266480 281. -0.00438036 282. -0.00630364 283. 0.00130339 284. -0.00761591 285. -0.00953919 286. -0.00193216 287. -0.00092951 288. -0.00403569 289. 0.02849717 290. 0.00286779 291. -0.00023838 292. 0.03229447 Lambda that maximizes along the TS mode: 0.00000038 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000106 step = 0.00000106 In cycle 2: lambdaN = -0.00000106 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000106 The final length of the internal step .... 0.0168 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009820805 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025130686 RMS(Int)= 0.0009820409 done Storing new coordinates .... done The predicted energy change is .... -0.000000343 Previously predicted energy change .... -0.000002171 Actually observed energy change .... -0.000001489 Ratio of predicted to observed change .... 0.685801765 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000014887 0.0000050000 YES RMS gradient 0.0000161671 0.0001000000 YES MAX gradient 0.0000838331 0.0003000000 YES RMS step 0.0009820805 0.0020000000 YES MAX step 0.0056015408 0.0040000000 NO ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.32 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 0.000004 -0.0000 1.3312 2. B(C 2,C 1) 1.5235 -0.000003 0.0000 1.5235 3. B(C 3,C 2) 1.5368 -0.000003 0.0000 1.5368 4. B(C 4,C 2) 1.5424 -0.000004 -0.0000 1.5424 5. B(C 5,C 4) 1.5279 -0.000004 0.0000 1.5280 6. B(C 6,C 5) 1.5396 0.000007 0.0000 1.5396 7. B(C 7,C 6) 1.5642 0.000006 -0.0002 1.5640 8. B(C 8,C 6) 1.4752 -0.000032 0.0001 1.4753 9. B(C 9,C 8) 1.4705 0.000014 -0.0001 1.4705 10. B(C 10,C 9) 1.5210 -0.000028 0.0000 1.5210 11. B(C 11,C 10) 1.5307 -0.000011 0.0000 1.5307 12. B(C 12,C 11) 1.5531 0.000000 0.0000 1.5531 13. B(C 13,C 12) 1.5362 -0.000001 -0.0000 1.5361 14. B(C 14,C 12) 1.5313 0.000003 -0.0000 1.5313 15. B(C 15,C 8) 1.4632 -0.000031 -0.0000 1.4632 16. B(C 15,C 12) 1.5820 -0.000051 0.0001 1.5821 17. B(C 16,C 15) 1.5309 -0.000015 -0.0000 1.5309 18. B(C 17,C 16) 1.5423 -0.000022 0.0000 1.5423 19. B(C 18,C 17) 1.5291 0.000012 0.0000 1.5291 20. B(C 18,C 6) 1.5641 0.000028 0.0001 1.5641 21. B(C 19,C 18) 1.5311 0.000003 -0.0000 1.5311 22. B(C 19,C 2) 1.5372 -0.000003 -0.0000 1.5372 23. B(H 20,C 0) 1.0941 -0.000005 0.0000 1.0941 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0960 0.000002 -0.0000 1.0960 26. B(H 23,C 3) 1.0992 0.000003 0.0000 1.0992 27. B(H 24,C 3) 1.1002 0.000002 0.0000 1.1002 28. B(H 25,C 3) 1.0989 -0.000001 0.0000 1.0990 29. B(H 26,C 4) 1.1000 0.000000 -0.0000 1.1000 30. B(H 27,C 4) 1.1019 0.000000 -0.0000 1.1019 31. B(H 28,C 5) 1.1019 -0.000001 -0.0000 1.1019 32. B(H 29,C 5) 1.1012 0.000000 0.0000 1.1012 33. B(H 30,C 7) 1.0978 -0.000001 -0.0000 1.0978 34. B(H 31,C 7) 1.0969 0.000024 -0.0001 1.0969 35. B(H 32,C 7) 1.0988 -0.000004 0.0000 1.0988 36. B(H 33,C 9) 1.1001 -0.000009 0.0000 1.1002 37. B(H 34,C 9) 1.1149 0.000019 -0.0000 1.1148 38. B(H 35,C 10) 1.1017 0.000001 0.0000 1.1017 39. B(H 36,C 10) 1.0971 0.000000 0.0000 1.0971 40. B(H 37,C 11) 1.0998 -0.000000 -0.0000 1.0998 41. B(H 38,C 11) 1.0989 0.000002 -0.0000 1.0989 42. B(H 39,C 13) 1.0994 -0.000004 0.0000 1.0994 43. B(H 40,C 13) 1.0992 -0.000000 0.0000 1.0992 44. B(H 41,C 13) 1.1015 0.000017 -0.0000 1.1015 45. B(H 42,C 14) 1.0982 -0.000000 0.0000 1.0982 46. B(H 43,C 14) 1.0995 0.000000 -0.0000 1.0995 47. B(H 44,C 14) 1.1006 0.000002 -0.0000 1.1006 48. B(H 45,C 15) 1.1229 0.000009 -0.0000 1.1228 49. B(H 46,C 16) 1.0970 -0.000000 -0.0000 1.0970 50. B(H 47,C 16) 1.0991 0.000000 0.0000 1.0991 51. B(H 48,C 17) 1.0984 0.000002 0.0000 1.0984 52. B(H 49,C 17) 1.1000 -0.000004 0.0000 1.1000 53. B(H 50,C 18) 1.1038 0.000003 -0.0000 1.1038 54. B(H 51,C 19) 1.1026 0.000002 0.0000 1.1026 55. B(H 52,C 19) 1.1037 0.000001 -0.0000 1.1037 56. A(C 1,C 0,H 20) 122.12 -0.000001 -0.00 122.12 57. A(H 20,C 0,H 21) 116.72 0.000001 -0.00 116.72 58. A(C 1,C 0,H 21) 121.16 0.000000 0.00 121.17 59. A(C 0,C 1,C 2) 124.85 0.000003 -0.01 124.84 60. A(C 2,C 1,H 22) 116.49 -0.000004 0.01 116.50 61. A(C 0,C 1,H 22) 118.66 0.000002 0.00 118.67 62. A(C 3,C 2,C 4) 111.09 -0.000004 0.00 111.09 63. A(C 1,C 2,C 4) 109.20 0.000002 0.02 109.21 64. A(C 3,C 2,C 19) 110.78 -0.000001 0.00 110.79 65. A(C 4,C 2,C 19) 107.86 0.000004 0.00 107.86 66. A(C 1,C 2,C 19) 108.48 0.000000 -0.00 108.48 67. A(C 1,C 2,C 3) 109.37 -0.000001 -0.02 109.35 68. A(H 23,C 3,H 24) 107.82 0.000001 -0.00 107.82 69. A(C 2,C 3,H 24) 112.91 -0.000003 0.01 112.91 70. A(C 2,C 3,H 23) 110.21 0.000002 0.00 110.21 71. A(C 2,C 3,H 25) 110.53 -0.000004 -0.01 110.52 72. A(H 23,C 3,H 25) 107.59 0.000003 -0.00 107.59 73. A(H 24,C 3,H 25) 107.60 0.000001 0.01 107.60 74. A(C 5,C 4,H 27) 110.31 -0.000001 0.01 110.32 75. A(H 26,C 4,H 27) 105.87 0.000001 -0.00 105.87 76. A(C 5,C 4,H 26) 108.96 0.000004 -0.01 108.95 77. A(C 2,C 4,H 26) 109.60 -0.000006 0.01 109.60 78. A(C 2,C 4,C 5) 112.92 -0.000007 0.00 112.92 79. A(C 2,C 4,H 27) 108.93 0.000009 -0.00 108.93 80. A(C 4,C 5,H 28) 108.74 -0.000013 -0.01 108.74 81. A(C 4,C 5,C 6) 112.87 0.000015 0.00 112.87 82. A(C 4,C 5,H 29) 109.49 -0.000000 0.00 109.49 83. A(H 28,C 5,H 29) 106.83 -0.000001 -0.00 106.83 84. A(C 6,C 5,H 29) 109.86 -0.000005 0.00 109.86 85. A(C 6,C 5,H 28) 108.87 0.000003 0.00 108.87 86. A(C 8,C 6,C 18) 107.71 0.000002 -0.03 107.69 87. A(C 7,C 6,C 18) 111.18 0.000037 -0.01 111.17 88. A(C 5,C 6,C 18) 110.73 -0.000020 -0.01 110.72 89. A(C 7,C 6,C 8) 102.90 -0.000054 0.06 102.96 90. A(C 5,C 6,C 8) 113.98 0.000034 -0.01 113.97 91. A(C 5,C 6,C 7) 110.11 0.000001 -0.00 110.11 92. A(H 30,C 7,H 32) 108.21 -0.000000 -0.01 108.20 93. A(C 6,C 7,H 32) 110.44 -0.000011 0.01 110.45 94. A(H 30,C 7,H 31) 108.09 0.000007 0.00 108.09 95. A(C 6,C 7,H 31) 113.36 0.000016 -0.01 113.35 96. A(C 6,C 7,H 30) 107.81 -0.000005 0.00 107.81 97. A(H 31,C 7,H 32) 108.77 -0.000007 0.01 108.78 98. A(C 6,C 8,C 9) 121.80 0.000020 -0.00 121.80 99. A(C 6,C 8,C 15) 121.30 -0.000023 0.00 121.30 100. A(C 9,C 8,C 15) 116.88 0.000003 0.00 116.89 101. A(C 8,C 9,C 10) 114.42 0.000029 0.01 114.43 102. A(C 10,C 9,H 34) 111.98 -0.000015 0.02 112.00 103. A(H 33,C 9,H 34) 103.37 0.000001 -0.01 103.36 104. A(C 8,C 9,H 34) 103.23 -0.000018 0.01 103.24 105. A(C 10,C 9,H 33) 112.91 -0.000003 -0.01 112.90 106. A(C 8,C 9,H 33) 109.96 0.000001 -0.02 109.95 107. A(C 9,C 10,C 11) 112.91 -0.000052 0.01 112.92 108. A(H 35,C 10,H 36) 105.91 -0.000000 -0.00 105.91 109. A(C 11,C 10,H 36) 110.67 0.000002 -0.00 110.67 110. A(C 9,C 10,H 36) 109.47 0.000008 -0.00 109.47 111. A(C 11,C 10,H 35) 110.07 0.000020 -0.00 110.06 112. A(C 9,C 10,H 35) 107.53 0.000026 -0.00 107.53 113. A(C 10,C 11,C 12) 114.50 0.000003 0.00 114.51 114. A(H 37,C 11,H 38) 105.96 -0.000011 0.00 105.96 115. A(C 12,C 11,H 38) 109.73 0.000001 0.00 109.74 116. A(C 10,C 11,H 38) 108.32 0.000015 -0.00 108.32 117. A(C 12,C 11,H 37) 108.25 0.000013 -0.00 108.24 118. A(C 10,C 11,H 37) 109.74 -0.000022 -0.00 109.73 119. A(C 11,C 12,C 14) 109.20 -0.000037 0.01 109.21 120. A(C 11,C 12,C 13) 109.68 0.000029 -0.01 109.67 121. A(C 14,C 12,C 15) 109.27 0.000030 -0.01 109.26 122. A(C 13,C 12,C 15) 108.92 -0.000084 0.02 108.94 123. A(C 11,C 12,C 15) 110.68 0.000033 -0.00 110.68 124. A(C 13,C 12,C 14) 109.06 0.000029 0.00 109.07 125. A(H 39,C 13,H 41) 108.35 -0.000027 0.01 108.36 126. A(H 40,C 13,H 41) 107.05 0.000038 -0.01 107.05 127. A(C 12,C 13,H 41) 112.47 -0.000017 -0.01 112.46 128. A(H 39,C 13,H 40) 107.12 0.000002 0.00 107.12 129. A(C 12,C 13,H 40) 109.26 0.000026 -0.01 109.25 130. A(C 12,C 13,H 39) 112.33 -0.000018 0.01 112.33 131. A(H 43,C 14,H 44) 107.79 -0.000002 0.00 107.79 132. A(H 42,C 14,H 44) 108.75 0.000001 -0.00 108.75 133. A(C 12,C 14,H 44) 111.41 0.000001 0.00 111.41 134. A(H 42,C 14,H 43) 107.44 -0.000001 0.00 107.44 135. A(C 12,C 14,H 43) 108.88 -0.000001 0.00 108.88 136. A(C 12,C 14,H 42) 112.39 0.000002 -0.00 112.39 137. A(C 12,C 15,C 16) 114.59 -0.000015 0.01 114.60 138. A(C 8,C 15,C 16) 117.70 0.000045 -0.01 117.69 139. A(C 16,C 15,H 45) 108.73 -0.000002 0.00 108.73 140. A(C 12,C 15,H 45) 104.24 0.000037 -0.03 104.21 141. A(C 8,C 15,H 45) 96.93 -0.000018 0.02 96.95 142. A(C 8,C 15,C 12) 112.11 -0.000044 0.01 112.12 143. A(C 15,C 16,C 17) 115.99 -0.000010 -0.01 115.98 144. A(H 46,C 16,H 47) 105.12 -0.000010 0.00 105.12 145. A(C 17,C 16,H 47) 109.45 0.000006 0.00 109.46 146. A(C 15,C 16,H 47) 107.92 0.000003 0.00 107.92 147. A(C 17,C 16,H 46) 110.35 0.000007 -0.00 110.35 148. A(C 15,C 16,H 46) 107.43 0.000004 0.01 107.43 149. A(C 16,C 17,C 18) 115.17 -0.000011 0.00 115.17 150. A(C 18,C 17,H 49) 108.43 0.000004 0.00 108.44 151. A(C 16,C 17,H 49) 108.96 -0.000011 -0.00 108.96 152. A(C 18,C 17,H 48) 108.00 0.000006 -0.01 108.00 153. A(C 16,C 17,H 48) 110.23 0.000013 -0.00 110.23 154. A(H 48,C 17,H 49) 105.61 -0.000001 0.00 105.61 155. A(C 6,C 18,C 17) 112.41 0.000015 0.00 112.42 156. A(C 19,C 18,H 50) 107.96 -0.000003 -0.00 107.96 157. A(C 17,C 18,H 50) 108.77 0.000003 -0.00 108.77 158. A(C 6,C 18,H 50) 105.76 -0.000001 -0.00 105.76 159. A(C 17,C 18,C 19) 110.35 -0.000019 0.00 110.36 160. A(C 6,C 18,C 19) 111.36 0.000005 -0.01 111.35 161. A(H 51,C 19,H 52) 105.84 -0.000003 0.00 105.84 162. A(C 18,C 19,H 52) 108.81 -0.000001 0.00 108.81 163. A(C 2,C 19,H 52) 108.69 0.000002 0.00 108.70 164. A(C 18,C 19,H 51) 108.03 -0.000003 -0.00 108.03 165. A(C 2,C 19,H 51) 109.69 0.000000 -0.00 109.68 166. A(C 2,C 19,C 18) 115.36 0.000003 -0.00 115.36 167. D(H 22,C 1,C 0,H 21) 0.08 0.000000 0.01 0.08 168. D(C 2,C 1,C 0,H 21) -179.49 -0.000001 -0.04 -179.53 169. D(C 2,C 1,C 0,H 20) 0.72 -0.000003 -0.03 0.69 170. D(H 22,C 1,C 0,H 20) -179.71 -0.000002 0.01 -179.70 171. D(C 4,C 2,C 1,C 0) 63.84 -0.000012 -0.28 63.56 0.42 172. D(C 3,C 2,C 1,C 0) -57.92 -0.000007 -0.28 -58.20 0.41 173. D(C 4,C 2,C 1,H 22) -115.74 -0.000013 -0.32 -116.06 0.48 174. D(C 3,C 2,C 1,H 22) 122.51 -0.000008 -0.32 122.19 0.47 175. D(C 19,C 2,C 1,C 0) -178.86 -0.000006 -0.27 -179.13 0.40 176. D(H 24,C 3,C 2,C 19) -58.87 -0.000001 -0.02 -58.89 177. D(H 24,C 3,C 2,C 1) -178.40 -0.000000 -0.01 -178.41 178. D(H 24,C 3,C 2,C 4) 60.99 0.000000 -0.01 60.98 179. D(H 23,C 3,C 2,C 19) 61.76 -0.000001 -0.02 61.74 180. D(H 23,C 3,C 2,C 1) -57.77 0.000000 -0.00 -57.77 181. D(H 23,C 3,C 2,C 4) -178.38 0.000000 -0.01 -178.39 182. D(H 26,C 4,C 2,C 19) 176.68 -0.000003 -0.02 176.66 183. D(H 26,C 4,C 2,C 3) 55.09 -0.000001 -0.03 55.06 184. D(H 26,C 4,C 2,C 1) -65.62 0.000001 -0.01 -65.64 185. D(C 5,C 4,C 2,C 3) -66.59 0.000002 -0.02 -66.61 186. D(C 5,C 4,C 2,C 1) 172.70 0.000004 -0.01 172.70 187. D(C 5,C 4,C 2,C 19) 55.00 0.000000 -0.01 54.99 188. D(H 28,C 5,C 4,H 27) -173.58 -0.000002 0.00 -173.58 189. D(H 28,C 5,C 4,H 26) -57.77 0.000001 -0.00 -57.77 190. D(H 28,C 5,C 4,C 2) 64.26 -0.000008 0.00 64.27 191. D(C 6,C 5,C 4,H 27) 65.51 -0.000007 0.01 65.51 192. D(C 6,C 5,C 4,H 26) -178.68 -0.000004 0.00 -178.67 193. D(C 6,C 5,C 4,C 2) -56.64 -0.000013 0.00 -56.64 194. D(C 7,C 6,C 5,H 29) 51.48 -0.000025 0.03 51.51 195. D(C 8,C 6,C 5,C 4) 173.96 0.000016 -0.04 173.92 196. D(C 7,C 6,C 5,C 4) -71.02 -0.000031 0.03 -70.99 197. D(C 7,C 6,C 5,H 28) 168.14 -0.000027 0.03 168.18 198. D(C 8,C 6,C 5,H 29) -63.54 0.000022 -0.04 -63.58 199. D(C 8,C 6,C 5,H 28) 53.12 0.000020 -0.04 53.09 200. D(H 31,C 7,C 6,C 8) -51.70 0.000027 -0.18 -51.87 201. D(H 31,C 7,C 6,C 5) -173.55 0.000018 -0.20 -173.75 202. D(H 30,C 7,C 6,C 18) -56.25 0.000002 -0.17 -56.43 203. D(H 30,C 7,C 6,C 8) -171.31 0.000012 -0.17 -171.48 204. D(H 31,C 7,C 6,C 18) 63.35 0.000017 -0.18 63.18 205. D(H 30,C 7,C 6,C 5) 66.84 0.000003 -0.19 66.64 206. D(C 15,C 8,C 6,C 7) 79.24 0.000020 -0.05 79.19 207. D(C 15,C 8,C 6,C 5) -161.56 0.000004 -0.02 -161.58 208. D(C 9,C 8,C 6,C 18) 140.31 0.000012 -0.09 140.22 209. D(C 9,C 8,C 6,C 7) -102.16 0.000029 -0.07 -102.24 210. D(C 9,C 8,C 6,C 5) 17.03 0.000013 -0.04 16.99 211. D(H 34,C 9,C 8,C 6) 72.59 -0.000012 -0.06 72.54 212. D(H 33,C 9,C 8,C 15) 141.48 0.000004 -0.07 141.41 213. D(H 33,C 9,C 8,C 6) -37.17 -0.000005 -0.04 -37.22 214. D(C 10,C 9,C 8,C 15) 13.19 -0.000018 -0.05 13.13 215. D(C 10,C 9,C 8,C 6) -165.47 -0.000026 -0.02 -165.49 216. D(H 35,C 10,C 9,H 33) -57.67 -0.000016 0.06 -57.61 217. D(H 35,C 10,C 9,C 8) 69.13 0.000009 0.04 69.16 218. D(C 11,C 10,C 9,H 34) 64.53 -0.000016 0.06 64.59 219. D(C 11,C 10,C 9,C 8) -52.49 -0.000002 0.03 -52.45 220. D(H 35,C 10,C 9,H 34) -173.86 -0.000005 0.06 -173.79 221. D(C 11,C 10,C 9,H 33) -179.28 -0.000027 0.06 -179.22 222. D(H 37,C 11,C 10,H 36) 35.81 -0.000005 0.01 35.82 223. D(H 37,C 11,C 10,H 35) 152.53 0.000009 0.01 152.54 224. D(H 37,C 11,C 10,C 9) -87.30 0.000021 0.01 -87.29 225. D(C 12,C 11,C 10,H 36) 157.75 -0.000003 0.01 157.76 226. D(C 12,C 11,C 10,H 35) -85.52 0.000010 0.00 -85.52 227. D(C 12,C 11,C 10,C 9) 34.65 0.000022 0.00 34.65 228. D(C 13,C 12,C 11,C 10) -103.57 0.000049 -0.04 -103.61 229. D(C 13,C 12,C 11,H 37) 19.19 0.000032 -0.04 19.14 230. D(C 14,C 12,C 11,H 38) 14.92 -0.000005 -0.04 14.88 231. D(C 14,C 12,C 11,H 37) -100.28 0.000001 -0.04 -100.32 232. D(C 14,C 12,C 11,C 10) 136.97 0.000019 -0.04 136.93 233. D(C 13,C 12,C 11,H 38) 134.39 0.000026 -0.04 134.35 234. D(H 40,C 13,C 12,C 15) 176.81 0.000011 -0.08 176.73 235. D(H 40,C 13,C 12,C 14) 57.63 0.000007 -0.07 57.56 236. D(H 40,C 13,C 12,C 11) -61.92 0.000016 -0.08 -61.99 237. D(H 39,C 13,C 12,C 15) 58.09 0.000003 -0.08 58.02 238. D(H 39,C 13,C 12,C 14) -61.09 -0.000001 -0.08 -61.16 239. D(H 39,C 13,C 12,C 11) 179.36 0.000008 -0.08 179.29 240. D(H 43,C 14,C 12,C 15) 174.28 0.000034 -0.01 174.27 241. D(H 43,C 14,C 12,C 13) -66.76 -0.000033 0.01 -66.75 242. D(H 43,C 14,C 12,C 11) 53.09 -0.000002 -0.00 53.09 243. D(H 42,C 14,C 12,C 15) -66.80 0.000032 -0.01 -66.81 244. D(H 42,C 14,C 12,C 13) 52.16 -0.000034 0.01 52.17 245. D(H 42,C 14,C 12,C 11) 172.01 -0.000004 -0.00 172.01 246. D(C 16,C 15,C 12,C 14) 46.67 -0.000006 0.02 46.69 247. D(C 16,C 15,C 12,C 13) -72.38 -0.000010 0.01 -72.37 248. D(C 16,C 15,C 12,C 11) 166.96 -0.000012 0.01 166.97 249. D(C 8,C 15,C 12,C 14) -175.78 -0.000001 0.01 -175.77 250. D(C 8,C 15,C 12,C 13) 65.17 -0.000005 0.01 65.17 251. D(C 8,C 15,C 12,C 11) -55.49 -0.000007 0.01 -55.48 252. D(H 45,C 15,C 8,C 6) 110.59 0.000015 0.02 110.62 253. D(C 16,C 15,C 8,C 9) 176.52 0.000002 0.04 176.55 254. D(C 16,C 15,C 8,C 6) -4.82 0.000011 0.01 -4.81 255. D(C 12,C 15,C 8,C 9) 40.40 0.000027 0.03 40.43 256. D(C 12,C 15,C 8,C 6) -140.94 0.000036 0.00 -140.93 257. D(H 46,C 16,C 15,H 45) 42.97 0.000002 0.06 43.03 258. D(H 46,C 16,C 15,C 12) -73.18 -0.000034 0.09 -73.09 259. D(H 46,C 16,C 15,C 8) 151.76 0.000002 0.08 151.83 260. D(C 17,C 16,C 15,H 45) -80.99 -0.000003 0.07 -80.92 261. D(C 17,C 16,C 15,C 12) 162.86 -0.000039 0.09 162.95 262. D(C 17,C 16,C 15,C 8) 27.80 -0.000002 0.09 27.88 263. D(H 48,C 17,C 16,H 47) -119.38 0.000009 -0.13 -119.51 264. D(H 48,C 17,C 16,H 46) -4.16 0.000004 -0.13 -4.29 265. D(H 48,C 17,C 16,C 15) 118.27 0.000007 -0.13 118.14 266. D(C 18,C 17,C 16,H 47) 118.14 -0.000002 -0.13 118.01 267. D(C 18,C 17,C 16,H 46) -126.65 -0.000007 -0.12 -126.77 268. D(C 18,C 17,C 16,C 15) -4.22 -0.000004 -0.12 -4.34 269. D(C 19,C 18,C 17,H 49) -42.42 0.000002 0.07 -42.35 270. D(C 19,C 18,C 17,H 48) 71.57 0.000007 0.07 71.64 271. D(C 19,C 18,C 17,C 16) -164.76 0.000021 0.07 -164.69 272. D(C 6,C 18,C 17,H 49) 82.55 0.000006 0.07 82.62 273. D(C 6,C 18,C 17,H 48) -163.46 0.000010 0.07 -163.39 274. D(C 6,C 18,C 17,C 16) -39.79 0.000025 0.07 -39.72 275. D(C 19,C 18,C 6,C 8) -175.04 -0.000021 0.02 -175.02 276. D(C 19,C 18,C 6,C 7) 72.94 0.000023 -0.03 72.90 277. D(C 19,C 18,C 6,C 5) -49.80 0.000010 -0.02 -49.82 278. D(C 17,C 18,C 6,C 8) 60.54 -0.000011 0.02 60.56 279. D(C 17,C 18,C 6,C 7) -51.48 0.000033 -0.04 -51.52 280. D(C 17,C 18,C 6,C 5) -174.22 0.000020 -0.02 -174.24 281. D(H 51,C 19,C 18,H 50) 60.84 -0.000004 0.02 60.85 282. D(H 51,C 19,C 18,C 17) -57.92 0.000005 0.02 -57.90 283. D(H 51,C 19,C 18,C 6) 176.51 -0.000005 0.01 176.52 284. D(C 2,C 19,C 18,H 50) -62.28 -0.000005 0.02 -62.26 285. D(C 2,C 19,C 18,C 17) 178.97 0.000004 0.02 178.99 286. D(C 2,C 19,C 18,C 6) 53.40 -0.000005 0.02 53.41 287. D(H 51,C 19,C 2,C 4) -176.84 0.000003 0.00 -176.84 288. D(H 51,C 19,C 2,C 3) -55.07 -0.000001 0.01 -55.06 289. D(H 51,C 19,C 2,C 1) 65.00 -0.000002 -0.02 64.98 290. D(C 18,C 19,C 2,C 4) -54.61 0.000002 -0.00 -54.61 291. D(C 18,C 19,C 2,C 3) 67.17 -0.000002 0.00 67.17 292. D(C 18,C 19,C 2,C 1) -172.77 -0.000003 -0.02 -172.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.738 %) Internal coordinates : 0.000 s ( 0.166 %) B/P matrices and projection : 0.011 s (45.850 %) Hessian update/contruction : 0.002 s ( 6.724 %) Making the step : 0.006 s (25.746 %) Converting the step to Cartesian: 0.001 s ( 2.581 %) Storing new data : 0.000 s ( 0.170 %) Checking convergence : 0.000 s ( 0.166 %) Final printing : 0.003 s (10.855 %) Total time : 0.023 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 15 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.632958 -0.283443 -1.465564 C 4.454196 -0.900958 -1.429008 C 3.298408 -0.516667 -0.513817 C 3.761699 -0.589480 0.949692 C 2.816882 0.903837 -0.873440 C 1.545567 1.307777 -0.128282 C 0.380564 0.327766 -0.357709 C -0.155407 0.462816 -1.820808 C -0.813533 0.614483 0.459841 C -1.010330 1.916714 1.113856 C -2.095034 1.927472 2.180046 C -3.430396 1.373011 1.677626 C -3.301684 0.214935 0.650701 C -3.589935 0.742882 -0.762783 C -4.318288 -0.877734 0.993498 C -1.844343 -0.399948 0.681903 C -1.699615 -1.734296 -0.054469 C -0.258819 -2.161792 -0.401158 C 0.824382 -1.140582 -0.051989 C 2.133538 -1.487416 -0.766264 H 5.866494 0.563312 -0.813203 H 6.417784 -0.605019 -2.151866 H 4.282574 -1.746739 -2.104609 H 4.128248 -1.599362 1.182186 H 2.961008 -0.349056 1.664918 H 4.588083 0.112794 1.127471 H 3.610359 1.631010 -0.646469 H 2.657189 0.962211 -1.962102 H 1.766532 1.352330 0.950270 H 1.246759 2.322420 -0.434785 H 0.632988 0.114666 -2.500724 H -1.056508 -0.133148 -2.010542 H -0.370966 1.514442 -2.055239 H -0.047027 2.302576 1.479263 H -1.253861 2.595273 0.263483 H -1.731716 1.326647 3.029029 H -2.219390 2.947363 2.564848 H -4.016999 2.179996 1.214760 H -4.013071 1.035808 2.546115 H -3.498378 -0.040915 -1.528230 H -4.622189 1.118231 -0.805918 H -2.930178 1.579462 -1.042258 H -4.370667 -1.657378 0.221801 H -5.316498 -0.423329 1.071269 H -4.088325 -1.351523 1.959898 H -1.638640 -0.566160 1.773145 H -2.188559 -2.502222 0.557622 H -2.296655 -1.678711 -0.975604 H -0.010891 -3.105456 0.103378 H -0.199450 -2.377416 -1.478210 H 1.009953 -1.177381 1.035439 H 2.427308 -2.506481 -0.464611 H 1.943879 -1.537621 -1.852401 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.644748 -0.535629 -2.769514 1 C 6.0000 0 12.011 8.417211 -1.702563 -2.700434 2 C 6.0000 0 12.011 6.233088 -0.976359 -0.970974 3 C 6.0000 0 12.011 7.108582 -1.113955 1.794658 4 C 6.0000 0 12.011 5.323135 1.708005 -1.650563 5 C 6.0000 0 12.011 2.920699 2.471340 -0.242417 6 C 6.0000 0 12.011 0.719163 0.619389 -0.675972 7 C 6.0000 0 12.011 -0.293677 0.874595 -3.440829 8 C 6.0000 0 12.011 -1.537355 1.161204 0.868973 9 C 6.0000 0 12.011 -1.909247 3.622064 2.104884 10 C 6.0000 0 12.011 -3.959041 3.642394 4.119690 11 C 6.0000 0 12.011 -6.482509 2.594614 3.170254 12 C 6.0000 0 12.011 -6.239279 0.406168 1.229647 13 C 6.0000 0 12.011 -6.783994 1.403843 -1.441450 14 C 6.0000 0 12.011 -8.160382 -1.658676 1.877440 15 C 6.0000 0 12.011 -3.485303 -0.755792 1.288611 16 C 6.0000 0 12.011 -3.211808 -3.277345 -0.102931 17 C 6.0000 0 12.011 -0.489098 -4.085196 -0.758078 18 C 6.0000 0 12.011 1.557857 -2.155388 -0.098245 19 C 6.0000 0 12.011 4.031803 -2.810808 -1.448029 20 H 1.0000 0 1.008 11.086066 1.064506 -1.536731 21 H 1.0000 0 1.008 12.127854 -1.143320 -4.066438 22 H 1.0000 0 1.008 8.092893 -3.300859 -3.977134 23 H 1.0000 0 1.008 7.801259 -3.022357 2.234008 24 H 1.0000 0 1.008 5.595494 -0.659620 3.146239 25 H 1.0000 0 1.008 8.670220 0.213150 2.130611 26 H 1.0000 0 1.008 6.822590 3.082161 -1.221649 27 H 1.0000 0 1.008 5.021359 1.818316 -3.707835 28 H 1.0000 0 1.008 3.338262 2.555533 1.795751 29 H 1.0000 0 1.008 2.356032 4.388738 -0.821624 30 H 1.0000 0 1.008 1.196175 0.216687 -4.725684 31 H 1.0000 0 1.008 -1.996510 -0.251614 -3.799373 32 H 1.0000 0 1.008 -0.701024 2.861881 -3.883839 33 H 1.0000 0 1.008 -0.088869 4.351239 2.795402 34 H 1.0000 0 1.008 -2.369454 4.904356 0.497911 35 H 1.0000 0 1.008 -3.272469 2.506999 5.724035 36 H 1.0000 0 1.008 -4.194040 5.569709 4.846859 37 H 1.0000 0 1.008 -7.591028 4.119595 2.295564 38 H 1.0000 0 1.008 -7.583605 1.957393 4.811461 39 H 1.0000 0 1.008 -6.610976 -0.077318 -2.887937 40 H 1.0000 0 1.008 -8.734671 2.113149 -1.522964 41 H 1.0000 0 1.008 -5.537233 2.984751 -1.969582 42 H 1.0000 0 1.008 -8.259363 -3.131990 0.419143 43 H 1.0000 0 1.008 -10.046725 -0.799976 2.024405 44 H 1.0000 0 1.008 -7.725814 -2.554009 3.703670 45 H 1.0000 0 1.008 -3.096580 -1.069887 3.350759 46 H 1.0000 0 1.008 -4.135777 -4.728514 1.053753 47 H 1.0000 0 1.008 -4.340049 -3.172304 -1.843624 48 H 1.0000 0 1.008 -0.020582 -5.868461 0.195356 49 H 1.0000 0 1.008 -0.376906 -4.492665 -2.793413 50 H 1.0000 0 1.008 1.908535 -2.224928 1.956696 51 H 1.0000 0 1.008 4.586947 -4.736563 -0.877988 52 H 1.0000 0 1.008 3.673398 -2.905682 -3.500531 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331217699223 0.00000000 0.00000000 C 2 1 0 1.523515190136 124.83672448 0.00000000 C 3 2 1 1.536814996129 109.35417325 301.80415494 C 3 2 1 1.542409949695 109.21308716 63.55563720 C 5 3 2 1.527962295332 112.92448387 172.69573192 C 6 5 3 1.539574369010 112.87040555 303.35911943 C 7 6 5 1.564021415961 110.10572856 289.01143352 C 7 6 5 1.475283804482 113.96547240 173.92084198 C 9 7 6 1.470466520240 121.79694053 16.99075304 C 10 9 7 1.521006219118 114.42353055 194.50777800 C 11 10 9 1.530700425081 112.92331694 307.54769228 C 12 11 10 1.553152315673 114.50749037 34.64924244 C 13 12 11 1.536148879246 109.66866318 256.39071153 C 13 12 11 1.531312208585 109.20902389 136.92717135 C 9 7 6 1.463198769793 121.30402333 198.42378350 C 16 9 7 1.530906627945 117.68962392 355.18888901 C 17 16 9 1.542348625613 115.97746379 27.88393276 C 18 17 16 1.529089362081 115.17056323 355.65719359 C 19 18 17 1.531133920935 110.35815078 195.30755048 H 1 2 3 1.094124355500 122.11523318 0.69369854 H 1 2 3 1.091042608772 121.16509209 180.47266275 H 2 1 3 1.096009479416 118.66541889 179.60844577 H 4 3 2 1.099215634930 110.21083250 302.22659370 H 4 3 2 1.100208373162 112.91264033 181.59226847 H 4 3 2 1.098955324783 110.51596307 61.01118186 H 5 3 2 1.099955256115 109.60451404 294.36339348 H 5 3 2 1.101858985797 108.92925632 49.76530384 H 6 5 3 1.101855038568 108.73561810 64.26623785 H 6 5 3 1.101241031307 109.48768251 180.65192391 H 8 7 6 1.097752871145 107.81256516 66.64412049 H 8 7 6 1.096883828155 113.35457763 186.25032498 H 8 7 6 1.098790936989 110.45399824 308.61527865 H 10 9 7 1.100165361673 109.94663505 322.78405648 H 10 9 7 1.114847373721 103.23818246 72.53781930 H 11 10 9 1.101709343344 107.52599684 69.16107607 H 11 10 9 1.097138911366 109.46689423 183.77200347 H 12 11 10 1.099805912456 109.73425261 272.70870198 H 12 11 10 1.098858061361 108.32006825 157.46279674 H 14 13 12 1.099377056541 112.33393338 179.28765315 H 14 13 12 1.099225206449 109.24912957 298.00594785 H 14 13 12 1.101477596021 112.46391388 56.71899544 H 15 13 12 1.098228167927 112.39069202 172.00782424 H 15 13 12 1.099524355038 108.88364266 53.08708849 H 15 13 12 1.100585063960 111.40914895 294.34174654 H 16 9 7 1.122830715267 96.95333328 110.61521526 H 17 16 9 1.097010173254 107.43484967 151.83489853 H 17 16 9 1.099106768876 107.91977431 264.72528980 H 18 17 16 1.098419385743 110.22607524 118.13527726 H 18 17 16 1.100027640216 108.95542590 233.59229404 H 19 18 17 1.103762024251 108.77212997 77.05048032 H 20 19 18 1.102628293936 108.03097270 302.09835001 H 20 19 18 1.103714543139 108.81114876 56.56372209 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515636876159 0.00000000 0.00000000 C 2 1 0 2.879026470226 124.83672448 0.00000000 C 3 2 1 2.904159461186 109.35417325 301.80415494 C 3 2 1 2.914732391159 109.21308716 63.55563720 C 5 3 2 2.887430281136 112.92448387 172.69573192 C 6 5 3 2.909373920234 112.87040555 303.35911943 C 7 6 5 2.955572143753 110.10572856 289.01143352 C 7 6 5 2.787882360280 113.96547240 173.92084198 C 9 7 6 2.778779012354 121.79694053 16.99075304 C 10 9 7 2.874285202124 114.42353055 194.50777800 C 11 10 9 2.892604596481 112.92331694 307.54769228 C 12 11 10 2.935032520887 114.50749037 34.64924244 C 13 12 11 2.902900682704 109.66866318 256.39071153 C 13 12 11 2.893760699756 109.20902389 136.92717135 C 9 7 6 2.765044954400 121.30402333 198.42378350 C 16 9 7 2.892994263422 117.68962392 355.18888901 C 17 16 9 2.914616505438 115.97746379 27.88393276 C 18 17 16 2.889560128626 115.17056323 355.65719359 C 19 18 17 2.893423784925 110.35815078 195.30755048 H 1 2 3 2.067595388348 122.11523318 0.69369854 H 1 2 3 2.061771731017 121.16509209 180.47266275 H 2 1 3 2.071157756277 118.66541889 179.60844577 H 4 3 2 2.077216512141 110.21083250 302.22659370 H 4 3 2 2.079092515523 112.91264033 181.59226847 H 4 3 2 2.076724597254 110.51596307 61.01118186 H 5 3 2 2.078614193624 109.60451404 294.36339348 H 5 3 2 2.082211721357 108.92925632 49.76530384 H 6 5 3 2.082204262175 108.73561810 64.26623785 H 6 5 3 2.081043956608 109.48768251 180.65192391 H 8 7 6 2.074452289190 107.81256516 66.64412049 H 8 7 6 2.072810035940 113.35457763 186.25032498 H 8 7 6 2.076413949345 110.45399824 308.61527865 H 10 9 7 2.079011235588 109.94663505 322.78405648 H 10 9 7 2.106756217454 103.23818246 72.53781930 H 11 10 9 2.081928938102 107.52599684 69.16107607 H 11 10 9 2.073292073350 109.46689423 183.77200347 H 12 11 10 2.078331975010 109.73425261 272.70870198 H 12 11 10 2.076540796024 108.32006825 157.46279674 H 14 13 12 2.077521554780 112.33393338 179.28765315 H 14 13 12 2.077234599692 109.24912957 298.00594785 H 14 13 12 2.081490999129 112.46391388 56.71899544 H 15 13 12 2.075350469939 112.39069202 172.00782424 H 15 13 12 2.077799908599 108.88364266 53.08708849 H 15 13 12 2.079804357968 111.40914895 294.34174654 H 16 9 7 2.121842546609 96.95333328 110.61521526 H 17 16 9 2.073048793576 107.43484967 151.83489853 H 17 16 9 2.077010785114 107.91977431 264.72528980 H 18 17 16 2.075711819243 110.22607524 118.13527726 H 18 17 16 2.078750979752 108.95542590 233.59229404 H 19 18 17 2.085807942857 108.77212997 77.05048032 H 20 19 18 2.083665503052 108.03097270 302.09835001 H 20 19 18 2.085718216558 108.81114876 56.56372209 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 53 Number of basis functions ... 445 Number of shells ... 219 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 1343 # of shells in Aux-J ... 465 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19266 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43814 la=0 lb=0: 6680 shell pairs la=1 lb=0: 7360 shell pairs la=1 lb=1: 2061 shell pairs la=2 lb=0: 1958 shell pairs la=2 lb=1: 1062 shell pairs la=2 lb=2: 145 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1743.236440667821 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.523e-04 Time for diagonalization ... 0.021 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.031 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 554331 Total number of batches ... 8685 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57742 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124916 Total number of batches ... 998 Average number of points per batch ... 125 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 242920 Total number of batches ... 1928 Average number of points per batch ... 125 Average number of grid points per atom ... 4583 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... M062X Correlation Functional Correlation .... M062X Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.540000 Scaling of DF-GGA-X ScalDFX .... 0.460000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1343 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... conf4_tsopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1743.2364406678 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: conf4_tsopt.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -780.7724463236168049 0.00e+00 2.06e-05 1.11e-03 1.05e-04 5.4 *** Restarting incremental Fock matrix formation *** 2 -780.7724611522294254 -1.48e-05 1.03e-05 6.08e-04 1.85e-04 5.3 3 -780.7724642943908293 -3.14e-06 4.57e-06 2.59e-04 6.03e-05 3.0 4 -780.7724646068481889 -3.12e-07 1.44e-06 8.15e-05 6.46e-06 2.7 5 -780.7724646021870285 4.66e-09 6.49e-07 3.79e-05 5.47e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.112 sec) Old exchange energy : -62.119291405 Eh New exchange energy : -62.119305829 Eh Exchange energy change after final integration : -0.000014424 Eh Total energy after final integration : -780.772479026 Eh **** ENERGY FILE WAS UPDATED (conf4_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77247902581450 Eh -21245.89927 eV Components: Nuclear Repulsion : 1743.23644066782072 Eh 47435.87514 eV Electronic Energy : -2524.00890527000774 Eh -68681.77403 eV One Electron Energy: -4495.58962235763374 Eh -122331.21282 eV Two Electron Energy: 1971.58071708762600 Eh 53649.43880 eV Virial components: Potential Energy : -1551.94681184230922 Eh -42230.61971 eV Kinetic Energy : 771.17433281649471 Eh 20984.72044 eV Virial Ratio : 2.01244614324010 DFT components: N(Alpha) : 76.000011094676 electrons N(Beta) : 76.000011094676 electrons N(Total) : 152.000022189351 electrons E(XC) : -58.010852693946 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6612e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7860e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4949e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3136e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4678e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.8011e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.812573 -294.2251 1 2.0000 -10.729991 -291.9779 2 2.0000 -10.727498 -291.9101 3 2.0000 -10.726661 -291.8873 4 2.0000 -10.715813 -291.5921 5 2.0000 -10.704403 -291.2816 6 2.0000 -10.697844 -291.1031 7 2.0000 -10.696993 -291.0800 8 2.0000 -10.692731 -290.9640 9 2.0000 -10.686434 -290.7927 10 2.0000 -10.682244 -290.6786 11 2.0000 -10.680003 -290.6177 12 2.0000 -10.677258 -290.5430 13 2.0000 -10.669723 -290.3379 14 2.0000 -10.668214 -290.2969 15 2.0000 -10.666116 -290.2398 16 2.0000 -10.662853 -290.1510 17 2.0000 -10.644421 -289.6494 18 2.0000 -10.644077 -289.6401 19 2.0000 -10.635726 -289.4128 20 2.0000 -1.145116 -31.1602 21 2.0000 -1.081295 -29.4235 22 2.0000 -1.042501 -28.3679 23 2.0000 -1.033479 -28.1224 24 2.0000 -0.999823 -27.2066 25 2.0000 -0.986218 -26.8364 26 2.0000 -0.946893 -25.7663 27 2.0000 -0.935543 -25.4574 28 2.0000 -0.918816 -25.0023 29 2.0000 -0.904638 -24.6165 30 2.0000 -0.898011 -24.4361 31 2.0000 -0.878567 -23.9070 32 2.0000 -0.845713 -23.0130 33 2.0000 -0.835003 -22.7216 34 2.0000 -0.826648 -22.4942 35 2.0000 -0.787718 -21.4349 36 2.0000 -0.763080 -20.7645 37 2.0000 -0.742633 -20.2081 38 2.0000 -0.718915 -19.5627 39 2.0000 -0.710099 -19.3228 40 2.0000 -0.708554 -19.2807 41 2.0000 -0.697035 -18.9673 42 2.0000 -0.693956 -18.8835 43 2.0000 -0.676584 -18.4108 44 2.0000 -0.651646 -17.7322 45 2.0000 -0.651487 -17.7279 46 2.0000 -0.645515 -17.5654 47 2.0000 -0.626447 -17.0465 48 2.0000 -0.623675 -16.9710 49 2.0000 -0.618276 -16.8241 50 2.0000 -0.612826 -16.6759 51 2.0000 -0.609193 -16.5770 52 2.0000 -0.603998 -16.4356 53 2.0000 -0.594484 -16.1767 54 2.0000 -0.589277 -16.0351 55 2.0000 -0.587712 -15.9925 56 2.0000 -0.581051 -15.8112 57 2.0000 -0.573292 -15.6001 58 2.0000 -0.569634 -15.5005 59 2.0000 -0.564484 -15.3604 60 2.0000 -0.558209 -15.1897 61 2.0000 -0.554232 -15.0814 62 2.0000 -0.546328 -14.8663 63 2.0000 -0.541556 -14.7365 64 2.0000 -0.536787 -14.6067 65 2.0000 -0.531634 -14.4665 66 2.0000 -0.524929 -14.2840 67 2.0000 -0.516735 -14.0611 68 2.0000 -0.511064 -13.9068 69 2.0000 -0.509724 -13.8703 70 2.0000 -0.500617 -13.6225 71 2.0000 -0.492854 -13.4112 72 2.0000 -0.489939 -13.3319 73 2.0000 -0.472126 -12.8472 74 2.0000 -0.465113 -12.6564 75 2.0000 -0.406009 -11.0481 76 0.0000 -0.223303 -6.0764 77 0.0000 -0.067504 -1.8369 78 0.0000 -0.045666 -1.2426 79 0.0000 -0.043660 -1.1881 80 0.0000 -0.032448 -0.8829 81 0.0000 -0.023045 -0.6271 82 0.0000 -0.017877 -0.4865 83 0.0000 -0.001907 -0.0519 84 0.0000 0.005346 0.1455 85 0.0000 0.008075 0.2197 86 0.0000 0.014479 0.3940 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.070436 1 C : -0.023695 2 C : -0.320209 3 C : 0.006904 4 C : 0.078369 5 C : 0.031970 6 C : -0.394216 7 C : 0.009707 8 C : -0.043435 9 C : -0.002461 10 C : -0.013109 11 C : 0.047628 12 C : -0.430608 13 C : -0.000902 14 C : 0.021270 15 C : -0.048253 16 C : 0.045155 17 C : 0.031990 18 C : -0.087213 19 C : 0.062490 20 H : 0.055855 21 H : 0.073277 22 H : 0.042382 23 H : 0.061243 24 H : 0.032893 25 H : 0.054736 26 H : 0.050797 27 H : 0.039340 28 H : 0.045784 29 H : 0.052072 30 H : 0.099656 31 H : 0.063171 32 H : 0.074067 33 H : 0.114336 34 H : 0.118335 35 H : 0.064915 36 H : 0.081385 37 H : 0.059189 38 H : 0.063859 39 H : 0.064608 40 H : 0.080310 41 H : 0.035416 42 H : 0.063618 43 H : 0.074424 44 H : 0.057192 45 H : 0.103900 46 H : 0.069984 47 H : 0.063359 48 H : 0.066728 49 H : 0.050259 50 H : 0.033748 51 H : 0.057640 52 H : 0.030575 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.137288 s : 3.137288 pz : 0.965266 p : 2.907849 px : 0.981419 py : 0.961164 dz2 : 0.001797 d : 0.025300 dxz : 0.006824 dyz : 0.003420 dx2y2 : 0.007181 dxy : 0.006077 1 C s : 3.150348 s : 3.150348 pz : 0.951884 p : 2.841639 px : 0.937781 py : 0.951974 dz2 : 0.003556 d : 0.031708 dxz : 0.008012 dyz : 0.004243 dx2y2 : 0.008675 dxy : 0.007221 2 C s : 3.220812 s : 3.220812 pz : 1.044852 p : 3.052761 px : 0.999924 py : 1.007985 dz2 : 0.010535 d : 0.046636 dxz : 0.010114 dyz : 0.007466 dx2y2 : 0.008222 dxy : 0.010298 3 C s : 3.019619 s : 3.019619 pz : 0.908453 p : 2.948023 px : 1.004709 py : 1.034861 dz2 : 0.006266 d : 0.025455 dxz : 0.006995 dyz : 0.003056 dx2y2 : 0.003425 dxy : 0.005712 4 C s : 2.995601 s : 2.995601 pz : 0.990002 p : 2.893776 px : 0.952055 py : 0.951719 dz2 : 0.009312 d : 0.032255 dxz : 0.004999 dyz : 0.003412 dx2y2 : 0.005675 dxy : 0.008857 5 C s : 2.989548 s : 2.989548 pz : 1.020175 p : 2.946408 px : 0.955311 py : 0.970922 dz2 : 0.009669 d : 0.032074 dxz : 0.005105 dyz : 0.002479 dx2y2 : 0.006775 dxy : 0.008046 6 C s : 3.255686 s : 3.255686 pz : 1.035852 p : 3.093384 px : 0.983919 py : 1.073613 dz2 : 0.006265 d : 0.045146 dxz : 0.012667 dyz : 0.007267 dx2y2 : 0.010184 dxy : 0.008763 7 C s : 3.028446 s : 3.028446 pz : 0.872887 p : 2.937532 px : 1.034987 py : 1.029658 dz2 : 0.006376 d : 0.024314 dxz : 0.005473 dyz : 0.002983 dx2y2 : 0.004586 dxy : 0.004896 8 C s : 3.329561 s : 3.329561 pz : 0.681455 p : 2.668856 px : 0.970433 py : 1.016969 dz2 : 0.007142 d : 0.045018 dxz : 0.006233 dyz : 0.008824 dx2y2 : 0.011148 dxy : 0.011670 9 C s : 2.971323 s : 2.971323 pz : 1.010657 p : 2.999431 px : 1.029245 py : 0.959528 dz2 : 0.006493 d : 0.031707 dxz : 0.005662 dyz : 0.008266 dx2y2 : 0.006937 dxy : 0.004350 10 C s : 3.001691 s : 3.001691 pz : 0.988477 p : 2.978861 px : 0.946041 py : 1.044343 dz2 : 0.004330 d : 0.032557 dxz : 0.009430 dyz : 0.006400 dx2y2 : 0.007438 dxy : 0.004959 11 C s : 2.997979 s : 2.997979 pz : 0.971751 p : 2.923885 px : 0.993151 py : 0.958982 dz2 : 0.004527 d : 0.030508 dxz : 0.006967 dyz : 0.007113 dx2y2 : 0.005047 dxy : 0.006855 12 C s : 3.312648 s : 3.312648 pz : 1.074808 p : 3.071906 px : 0.943883 py : 1.053215 dz2 : 0.010725 d : 0.046054 dxz : 0.006555 dyz : 0.010710 dx2y2 : 0.008844 dxy : 0.009221 13 C s : 3.023845 s : 3.023845 pz : 0.917075 p : 2.951597 px : 1.036090 py : 0.998432 dz2 : 0.006219 d : 0.025459 dxz : 0.002402 dyz : 0.007563 dx2y2 : 0.003655 dxy : 0.005620 14 C s : 3.020216 s : 3.020216 pz : 1.007373 p : 2.933362 px : 0.967231 py : 0.958758 dz2 : 0.005229 d : 0.025151 dxz : 0.001672 dyz : 0.007793 dx2y2 : 0.004455 dxy : 0.006002 15 C s : 3.015790 s : 3.015790 pz : 1.017582 p : 2.994287 px : 0.954259 py : 1.022446 dz2 : 0.009173 d : 0.038176 dxz : 0.005319 dyz : 0.004743 dx2y2 : 0.007259 dxy : 0.011682 16 C s : 2.960650 s : 2.960650 pz : 1.000782 p : 2.963184 px : 1.027342 py : 0.935060 dz2 : 0.004396 d : 0.031011 dxz : 0.007618 dyz : 0.006378 dx2y2 : 0.006793 dxy : 0.005825 17 C s : 2.987789 s : 2.987789 pz : 1.029908 p : 2.948940 px : 0.901487 py : 1.017545 dz2 : 0.007782 d : 0.031281 dxz : 0.004675 dyz : 0.004618 dx2y2 : 0.007198 dxy : 0.007008 18 C s : 3.083555 s : 3.083555 pz : 1.040320 p : 2.964528 px : 1.017975 py : 0.906233 dz2 : 0.010937 d : 0.039129 dxz : 0.006083 dyz : 0.004122 dx2y2 : 0.008441 dxy : 0.009546 19 C s : 3.014810 s : 3.014810 pz : 0.989473 p : 2.890736 px : 0.899924 py : 1.001339 dz2 : 0.009127 d : 0.031964 dxz : 0.005917 dyz : 0.002530 dx2y2 : 0.007925 dxy : 0.006465 20 H s : 0.921648 s : 0.921648 pz : 0.007849 p : 0.022497 px : 0.004059 py : 0.010589 21 H s : 0.903881 s : 0.903881 pz : 0.008467 p : 0.022842 px : 0.009715 py : 0.004661 22 H s : 0.935937 s : 0.935937 pz : 0.007999 p : 0.021681 px : 0.003108 py : 0.010574 23 H s : 0.916951 s : 0.916951 pz : 0.003603 p : 0.021806 px : 0.005336 py : 0.012867 24 H s : 0.945213 s : 0.945213 pz : 0.007694 p : 0.021894 px : 0.009153 py : 0.005047 25 H s : 0.923328 s : 0.923328 pz : 0.003507 p : 0.021936 px : 0.010241 py : 0.008188 26 H s : 0.928272 s : 0.928272 pz : 0.004130 p : 0.020932 px : 0.009157 py : 0.007645 27 H s : 0.939776 s : 0.939776 pz : 0.014144 p : 0.020885 px : 0.003439 py : 0.003301 28 H s : 0.933192 s : 0.933192 pz : 0.013569 p : 0.021025 px : 0.003686 py : 0.003769 29 H s : 0.927442 s : 0.927442 pz : 0.004562 p : 0.020486 px : 0.003422 py : 0.012502 30 H s : 0.877320 s : 0.877320 pz : 0.007665 p : 0.023024 px : 0.010033 py : 0.005326 31 H s : 0.914546 s : 0.914546 pz : 0.003432 p : 0.022283 px : 0.011403 py : 0.007448 32 H s : 0.904090 s : 0.904090 pz : 0.003631 p : 0.021844 px : 0.004377 py : 0.013836 33 H s : 0.863080 s : 0.863080 pz : 0.004726 p : 0.022585 px : 0.012718 py : 0.005141 34 H s : 0.858206 s : 0.858206 pz : 0.009626 p : 0.023458 px : 0.004723 py : 0.009109 35 H s : 0.913579 s : 0.913579 pz : 0.010460 p : 0.021506 px : 0.004142 py : 0.006904 36 H s : 0.897031 s : 0.897031 pz : 0.004871 p : 0.021584 px : 0.003206 py : 0.013506 37 H s : 0.919447 s : 0.919447 pz : 0.005449 p : 0.021364 px : 0.006615 py : 0.009300 38 H s : 0.914793 s : 0.914793 pz : 0.010316 p : 0.021347 px : 0.006596 py : 0.004436 39 H s : 0.913552 s : 0.913552 pz : 0.008456 p : 0.021840 px : 0.004235 py : 0.009149 40 H s : 0.897650 s : 0.897650 pz : 0.003227 p : 0.022041 px : 0.013572 py : 0.005242 41 H s : 0.943116 s : 0.943116 pz : 0.004225 p : 0.021468 px : 0.007295 py : 0.009948 42 H s : 0.914332 s : 0.914332 pz : 0.009053 p : 0.022050 px : 0.003883 py : 0.009113 43 H s : 0.903410 s : 0.903410 pz : 0.004202 p : 0.022166 px : 0.012757 py : 0.005206 44 H s : 0.921005 s : 0.921005 pz : 0.012107 p : 0.021803 px : 0.004006 py : 0.005690 45 H s : 0.873986 s : 0.873986 pz : 0.014215 p : 0.022113 px : 0.004212 py : 0.003686 46 H s : 0.908577 s : 0.908577 pz : 0.007206 p : 0.021438 px : 0.005213 py : 0.009019 47 H s : 0.914916 s : 0.914916 pz : 0.011488 p : 0.021725 px : 0.006480 py : 0.003756 48 H s : 0.911714 s : 0.911714 pz : 0.006292 p : 0.021557 px : 0.003514 py : 0.011751 49 H s : 0.928440 s : 0.928440 pz : 0.014227 p : 0.021301 px : 0.002993 py : 0.004081 50 H s : 0.946897 s : 0.946897 pz : 0.013743 p : 0.019355 px : 0.003064 py : 0.002549 51 H s : 0.921459 s : 0.921459 pz : 0.004561 p : 0.020901 px : 0.003746 py : 0.012593 52 H s : 0.948626 s : 0.948626 pz : 0.013908 p : 0.020799 px : 0.003073 py : 0.003818 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.038994 1 C : -0.029361 2 C : -0.063455 3 C : -0.045922 4 C : -0.017821 5 C : -0.028684 6 C : -0.064854 7 C : -0.011954 8 C : 0.273007 9 C : -0.040886 10 C : -0.031096 11 C : -0.025305 12 C : -0.038527 13 C : -0.050708 14 C : -0.042551 15 C : -0.037678 16 C : -0.032730 17 C : -0.029446 18 C : -0.016636 19 C : -0.019838 20 H : 0.028478 21 H : 0.041587 22 H : 0.033337 23 H : 0.039800 24 H : 0.015116 25 H : 0.035626 26 H : 0.039145 27 H : 0.031146 28 H : 0.029780 29 H : 0.033371 30 H : 0.054749 31 H : 0.038504 32 H : 0.041830 33 H : 0.073919 34 H : 0.096370 35 H : 0.039665 36 H : 0.053174 37 H : 0.041835 38 H : 0.044653 39 H : 0.031887 40 H : 0.047957 41 H : 0.020297 42 H : 0.034852 43 H : 0.045343 44 H : 0.034284 45 H : 0.098687 46 H : 0.049017 47 H : 0.038273 48 H : 0.046640 49 H : 0.037609 50 H : 0.027780 51 H : 0.041529 52 H : 0.027198 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882762 s : 2.882762 pz : 1.006522 p : 3.087535 px : 1.061318 py : 1.019695 dz2 : 0.005307 d : 0.068697 dxz : 0.018114 dyz : 0.009229 dx2y2 : 0.019160 dxy : 0.016888 1 C s : 2.878794 s : 2.878794 pz : 0.989597 p : 3.064299 px : 1.054176 py : 1.020526 dz2 : 0.009337 d : 0.086268 dxz : 0.021633 dyz : 0.011456 dx2y2 : 0.023601 dxy : 0.020241 2 C s : 2.840441 s : 2.840441 pz : 1.051821 p : 3.108601 px : 1.024081 py : 1.032699 dz2 : 0.027083 d : 0.114414 dxz : 0.024792 dyz : 0.015546 dx2y2 : 0.019965 dxy : 0.027029 3 C s : 2.838387 s : 2.838387 pz : 1.004865 p : 3.137380 px : 1.055990 py : 1.076526 dz2 : 0.018958 d : 0.070155 dxz : 0.019205 dyz : 0.007683 dx2y2 : 0.008988 dxy : 0.015321 4 C s : 2.834387 s : 2.834387 pz : 1.050380 p : 3.097003 px : 1.019181 py : 1.027442 dz2 : 0.024704 d : 0.086431 dxz : 0.013458 dyz : 0.008566 dx2y2 : 0.016129 dxy : 0.023575 5 C s : 2.833281 s : 2.833281 pz : 1.062260 p : 3.109022 px : 1.016796 py : 1.029966 dz2 : 0.025481 d : 0.086381 dxz : 0.013573 dyz : 0.006559 dx2y2 : 0.017848 dxy : 0.022919 6 C s : 2.844984 s : 2.844984 pz : 1.019652 p : 3.105297 px : 1.018737 py : 1.066908 dz2 : 0.016953 d : 0.114573 dxz : 0.031747 dyz : 0.015103 dx2y2 : 0.026310 dxy : 0.024460 7 C s : 2.835858 s : 2.835858 pz : 0.960040 p : 3.109316 px : 1.072637 py : 1.076638 dz2 : 0.018240 d : 0.066780 dxz : 0.015602 dyz : 0.008143 dx2y2 : 0.012005 dxy : 0.012790 8 C s : 2.922603 s : 2.922603 pz : 0.681402 p : 2.697472 px : 0.992016 py : 1.024054 dz2 : 0.014511 d : 0.106918 dxz : 0.015427 dyz : 0.019974 dx2y2 : 0.027909 dxy : 0.029098 9 C s : 2.826112 s : 2.826112 pz : 1.044727 p : 3.128180 px : 1.065486 py : 1.017967 dz2 : 0.014077 d : 0.086594 dxz : 0.017351 dyz : 0.023280 dx2y2 : 0.020369 dxy : 0.011517 10 C s : 2.828715 s : 2.828715 pz : 1.022375 p : 3.116538 px : 1.015781 py : 1.078381 dz2 : 0.010947 d : 0.085844 dxz : 0.026226 dyz : 0.016566 dx2y2 : 0.020081 dxy : 0.012024 11 C s : 2.836745 s : 2.836745 pz : 1.045029 p : 3.105801 px : 1.028790 py : 1.031982 dz2 : 0.011243 d : 0.082760 dxz : 0.018903 dyz : 0.021029 dx2y2 : 0.013609 dxy : 0.017975 12 C s : 2.853200 s : 2.853200 pz : 1.055257 p : 3.074773 px : 0.971376 py : 1.048140 dz2 : 0.026231 d : 0.110554 dxz : 0.013094 dyz : 0.026072 dx2y2 : 0.020938 dxy : 0.024219 13 C s : 2.840326 s : 2.840326 pz : 1.011354 p : 3.140077 px : 1.074929 py : 1.053794 dz2 : 0.018288 d : 0.070305 dxz : 0.006419 dyz : 0.020845 dx2y2 : 0.009810 dxy : 0.014943 14 C s : 2.839101 s : 2.839101 pz : 1.062087 p : 3.133270 px : 1.039174 py : 1.032009 dz2 : 0.014390 d : 0.070180 dxz : 0.004563 dyz : 0.021266 dx2y2 : 0.011629 dxy : 0.018331 15 C s : 2.839655 s : 2.839655 pz : 1.027537 p : 3.097218 px : 1.028779 py : 1.040902 dz2 : 0.023689 d : 0.100804 dxz : 0.011305 dyz : 0.012927 dx2y2 : 0.020369 dxy : 0.032515 16 C s : 2.827074 s : 2.827074 pz : 1.062981 p : 3.122917 px : 1.043411 py : 1.016525 dz2 : 0.010692 d : 0.082738 dxz : 0.019558 dyz : 0.017852 dx2y2 : 0.020071 dxy : 0.014566 17 C s : 2.829831 s : 2.829831 pz : 1.073644 p : 3.115455 px : 0.995855 py : 1.045956 dz2 : 0.021734 d : 0.084160 dxz : 0.010422 dyz : 0.011980 dx2y2 : 0.019482 dxy : 0.020543 18 C s : 2.837804 s : 2.837804 pz : 1.062861 p : 3.077872 px : 1.035636 py : 0.979374 dz2 : 0.028614 d : 0.100960 dxz : 0.015162 dyz : 0.009663 dx2y2 : 0.022705 dxy : 0.024816 19 C s : 2.836241 s : 2.836241 pz : 1.047407 p : 3.096765 px : 1.001008 py : 1.048349 dz2 : 0.024285 d : 0.086832 dxz : 0.015748 dyz : 0.006616 dx2y2 : 0.021299 dxy : 0.018883 20 H s : 0.904826 s : 0.904826 pz : 0.023623 p : 0.066696 px : 0.012437 py : 0.030636 21 H s : 0.890734 s : 0.890734 pz : 0.025458 p : 0.067678 px : 0.027260 py : 0.014960 22 H s : 0.899196 s : 0.899196 pz : 0.025297 p : 0.067467 px : 0.011330 py : 0.030841 23 H s : 0.895207 s : 0.895207 pz : 0.013167 p : 0.064994 px : 0.015565 py : 0.036262 24 H s : 0.919464 s : 0.919464 pz : 0.024679 p : 0.065420 px : 0.026431 py : 0.014310 25 H s : 0.899164 s : 0.899164 pz : 0.012876 p : 0.065210 px : 0.028927 py : 0.023407 26 H s : 0.894903 s : 0.894903 pz : 0.013177 p : 0.065952 px : 0.027337 py : 0.025438 27 H s : 0.903059 s : 0.903059 pz : 0.040428 p : 0.065795 px : 0.012578 py : 0.012789 28 H s : 0.903244 s : 0.903244 pz : 0.039691 p : 0.066976 px : 0.014826 py : 0.012459 29 H s : 0.900174 s : 0.900174 pz : 0.014988 p : 0.066455 px : 0.014497 py : 0.036970 30 H s : 0.876844 s : 0.876844 pz : 0.024219 p : 0.068406 px : 0.028695 py : 0.015493 31 H s : 0.893726 s : 0.893726 pz : 0.013216 p : 0.067770 px : 0.032951 py : 0.021603 32 H s : 0.891978 s : 0.891978 pz : 0.013549 p : 0.066192 px : 0.013351 py : 0.039293 33 H s : 0.856158 s : 0.856158 pz : 0.015607 p : 0.069923 px : 0.037751 py : 0.016565 34 H s : 0.835565 s : 0.835565 pz : 0.028878 p : 0.068065 px : 0.014423 py : 0.024764 35 H s : 0.894353 s : 0.894353 pz : 0.029977 p : 0.065983 px : 0.015074 py : 0.020932 36 H s : 0.880044 s : 0.880044 pz : 0.015925 p : 0.066781 px : 0.012736 py : 0.038120 37 H s : 0.891705 s : 0.891705 pz : 0.016738 p : 0.066459 px : 0.021395 py : 0.028327 38 H s : 0.888877 s : 0.888877 pz : 0.030838 p : 0.066470 px : 0.021234 py : 0.014398 39 H s : 0.902099 s : 0.902099 pz : 0.026609 p : 0.066014 px : 0.012839 py : 0.026566 40 H s : 0.886551 s : 0.886551 pz : 0.011745 p : 0.065492 px : 0.038403 py : 0.015344 41 H s : 0.915098 s : 0.915098 pz : 0.014446 p : 0.064605 px : 0.021486 py : 0.028673 42 H s : 0.899521 s : 0.899521 pz : 0.025941 p : 0.065627 px : 0.012653 py : 0.027033 43 H s : 0.889576 s : 0.889576 pz : 0.012043 p : 0.065081 px : 0.036809 py : 0.016229 44 H s : 0.901370 s : 0.901370 pz : 0.034201 p : 0.064346 px : 0.012792 py : 0.017354 45 H s : 0.831196 s : 0.831196 pz : 0.039975 p : 0.070117 px : 0.016066 py : 0.014077 46 H s : 0.883394 s : 0.883394 pz : 0.021656 p : 0.067589 px : 0.018892 py : 0.027041 47 H s : 0.894082 s : 0.894082 pz : 0.032865 p : 0.067645 px : 0.021721 py : 0.013059 48 H s : 0.886896 s : 0.886896 pz : 0.018571 p : 0.066464 px : 0.013455 py : 0.034438 49 H s : 0.896094 s : 0.896094 pz : 0.040065 p : 0.066297 px : 0.011744 py : 0.014488 50 H s : 0.904301 s : 0.904301 pz : 0.040020 p : 0.067919 px : 0.015249 py : 0.012650 51 H s : 0.892594 s : 0.892594 pz : 0.014021 p : 0.065876 px : 0.014232 py : 0.037623 52 H s : 0.907113 s : 0.907113 pz : 0.039856 p : 0.065689 px : 0.012632 py : 0.013201 ***************************** * 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 6.0704 6.0000 -0.0704 3.9424 3.9424 -0.0000 1 C 6.0237 6.0000 -0.0237 3.9630 3.9630 0.0000 2 C 6.3202 6.0000 -0.3202 4.0015 4.0015 0.0000 3 C 5.9931 6.0000 0.0069 3.8877 3.8877 -0.0000 4 C 5.9216 6.0000 0.0784 3.9476 3.9476 0.0000 5 C 5.9680 6.0000 0.0320 3.9851 3.9851 -0.0000 6 C 6.3942 6.0000 -0.3942 3.9264 3.9264 0.0000 7 C 5.9903 6.0000 0.0097 3.8756 3.8756 0.0000 8 C 6.0434 6.0000 -0.0434 3.6035 3.6035 -0.0000 9 C 6.0025 6.0000 -0.0025 3.9583 3.9583 0.0000 10 C 6.0131 6.0000 -0.0131 4.1224 4.1224 0.0000 11 C 5.9524 6.0000 0.0476 3.9087 3.9087 0.0000 12 C 6.4306 6.0000 -0.4306 4.0957 4.0957 -0.0000 13 C 6.0009 6.0000 -0.0009 3.8728 3.8728 -0.0000 14 C 5.9787 6.0000 0.0213 3.9024 3.9024 0.0000 15 C 6.0483 6.0000 -0.0483 3.8740 3.8740 -0.0000 16 C 5.9548 6.0000 0.0452 3.9834 3.9834 0.0000 17 C 5.9680 6.0000 0.0320 4.0173 4.0173 0.0000 18 C 6.0872 6.0000 -0.0872 3.9760 3.9760 -0.0000 19 C 5.9375 6.0000 0.0625 3.9190 3.9190 -0.0000 20 H 0.9441 1.0000 0.0559 0.9786 0.9786 -0.0000 21 H 0.9267 1.0000 0.0733 0.9733 0.9733 -0.0000 22 H 0.9576 1.0000 0.0424 0.9859 0.9859 -0.0000 23 H 0.9388 1.0000 0.0612 0.9906 0.9906 -0.0000 24 H 0.9671 1.0000 0.0329 0.9893 0.9893 0.0000 25 H 0.9453 1.0000 0.0547 0.9967 0.9967 -0.0000 26 H 0.9492 1.0000 0.0508 0.9896 0.9896 -0.0000 27 H 0.9607 1.0000 0.0393 0.9927 0.9927 0.0000 28 H 0.9542 1.0000 0.0458 0.9861 0.9861 -0.0000 29 H 0.9479 1.0000 0.0521 0.9768 0.9768 -0.0000 30 H 0.9003 1.0000 0.0997 1.0014 1.0014 0.0000 31 H 0.9368 1.0000 0.0632 1.0104 1.0104 -0.0000 32 H 0.9259 1.0000 0.0741 0.9894 0.9894 -0.0000 33 H 0.8857 1.0000 0.1143 0.9866 0.9866 -0.0000 34 H 0.8817 1.0000 0.1183 0.9875 0.9875 0.0000 35 H 0.9351 1.0000 0.0649 0.9706 0.9706 -0.0000 36 H 0.9186 1.0000 0.0814 0.9752 0.9752 0.0000 37 H 0.9408 1.0000 0.0592 0.9879 0.9879 0.0000 38 H 0.9361 1.0000 0.0639 0.9851 0.9851 0.0000 39 H 0.9354 1.0000 0.0646 0.9937 0.9937 -0.0000 40 H 0.9197 1.0000 0.0803 0.9898 0.9898 0.0000 41 H 0.9646 1.0000 0.0354 0.9952 0.9952 0.0000 42 H 0.9364 1.0000 0.0636 0.9907 0.9907 0.0000 43 H 0.9256 1.0000 0.0744 0.9862 0.9862 0.0000 44 H 0.9428 1.0000 0.0572 0.9880 0.9880 0.0000 45 H 0.8961 1.0000 0.1039 0.9772 0.9772 -0.0000 46 H 0.9300 1.0000 0.0700 0.9801 0.9801 0.0000 47 H 0.9366 1.0000 0.0634 0.9883 0.9883 0.0000 48 H 0.9333 1.0000 0.0667 0.9758 0.9758 0.0000 49 H 0.9497 1.0000 0.0503 0.9839 0.9839 0.0000 50 H 0.9663 1.0000 0.0337 0.9715 0.9715 -0.0000 51 H 0.9424 1.0000 0.0576 0.9831 0.9831 0.0000 52 H 0.9694 1.0000 0.0306 0.9931 0.9931 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0068 B( 0-C , 20-H ) : 0.9578 B( 0-C , 21-H ) : 0.9465 B( 1-C , 2-C ) : 0.9650 B( 1-C , 22-H ) : 0.9691 B( 2-C , 3-C ) : 1.0127 B( 2-C , 4-C ) : 1.0068 B( 2-C , 19-C ) : 1.0027 B( 3-C , 23-H ) : 0.9647 B( 3-C , 24-H ) : 0.9640 B( 3-C , 25-H ) : 0.9633 B( 4-C , 5-C ) : 1.0811 B( 4-C , 26-H ) : 0.9306 B( 4-C , 27-H ) : 0.9390 B( 5-C , 6-C ) : 1.0399 B( 5-C , 28-H ) : 0.9280 B( 5-C , 29-H ) : 0.9146 B( 6-C , 7-C ) : 0.9287 B( 6-C , 8-C ) : 1.0108 B( 6-C , 18-C ) : 0.9408 B( 7-C , 30-H ) : 0.9487 B( 7-C , 31-H ) : 0.9543 B( 7-C , 32-H ) : 0.9584 B( 8-C , 9-C ) : 1.1192 B( 8-C , 15-C ) : 1.0945 B( 8-C , 45-H ) : 0.1345 B( 9-C , 10-C ) : 1.0960 B( 9-C , 33-H ) : 0.8856 B( 9-C , 34-H ) : 0.8374 B( 10-C , 11-C ) : 1.0970 B( 10-C , 35-H ) : 0.9314 B( 10-C , 36-H ) : 0.9301 B( 11-C , 12-C ) : 0.9717 B( 11-C , 37-H ) : 0.9405 B( 11-C , 38-H ) : 0.9371 B( 12-C , 13-C ) : 1.0098 B( 12-C , 14-C ) : 1.0393 B( 12-C , 15-C ) : 0.9503 B( 13-C , 39-H ) : 0.9618 B( 13-C , 40-H ) : 0.9559 B( 13-C , 41-H ) : 0.9593 B( 14-C , 42-H ) : 0.9562 B( 14-C , 43-H ) : 0.9604 B( 14-C , 44-H ) : 0.9638 B( 15-C , 16-C ) : 1.0569 B( 15-C , 45-H ) : 0.7656 B( 16-C , 17-C ) : 1.0684 B( 16-C , 46-H ) : 0.9133 B( 16-C , 47-H ) : 0.9338 B( 17-C , 18-C ) : 1.0591 B( 17-C , 48-H ) : 0.9325 B( 17-C , 49-H ) : 0.9306 B( 18-C , 19-C ) : 1.0520 B( 18-C , 50-H ) : 0.9085 B( 19-C , 51-H ) : 0.9375 B( 19-C , 52-H ) : 0.9324 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 27 sec Total time .... 27.345 sec Sum of individual times .... 27.208 sec ( 99.5%) SCF preparation .... 0.490 sec ( 1.8%) Fock matrix formation .... 25.706 sec ( 94.0%) Startup .... 0.012 sec ( 0.0% of F) Split-RI-J .... 0.925 sec ( 3.6% of F) Chain of spheres X .... 20.329 sec ( 79.1% of F) XC integration .... 4.394 sec ( 17.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.738 sec ( 16.8% of XC) Density eval. .... 1.758 sec ( 40.0% of XC) XC-Functional eval. .... 0.157 sec ( 3.6% of XC) XC-Potential eval. .... 1.213 sec ( 27.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.028 sec ( 0.1%) Total Energy calculation .... 0.019 sec ( 0.1%) Population analysis .... 0.688 sec ( 2.5%) Orbital Transformation .... 0.042 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.055 sec ( 0.2%) SOSCF solution .... 0.179 sec ( 0.7%) Finished LeanSCF after 28.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1772, -0.0229, 0.0062) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.5 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.2 sec) => RI-J response operators ... done ( 1.9 sec) => Chain of spheres derivative integrals ... done ( 54.8 sec) => Chain of spheres response operator ... done ( 124.8 sec) => XC derivative integrals ... done ( 170.3 sec) => XC response operators ... done ( 79.7 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 441.1 sec geometrical perturbations done (441.1 sec) Property integrals calculated in 441.2 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772479025815 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.177209 -0.022856 0.006225 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (conf4_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (conf4_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (conf4_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3975e-01 ( 50.6 sec 0/159 done) ITERATION 1: ||err||_max = 3.8843e-02 ( 54.8 sec 0/159 done) ITERATION 2: ||err||_max = 1.6634e-02 ( 55.9 sec 0/159 done) ITERATION 3: ||err||_max = 4.7981e-03 ( 55.9 sec 0/159 done) ITERATION 4: ||err||_max = 1.7065e-03 ( 55.8 sec 11/159 done) ITERATION 5: ||err||_max = 6.9901e-04 ( 52.2 sec 76/159 done) ITERATION 6: ||err||_max = 2.4142e-04 ( 30.8 sec 140/159 done) ITERATION 7: ||err||_max = 1.0035e-04 ( 10.1 sec 158/159 done) ITERATION 8: ||err||_max = 2.6688e-05 ( 1.8 sec 159/159 done) CP-SCF equations solved in 368.1 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1480.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... conf4_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.177209 -0.022856 0.006225 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -780.7724790258145049 Eh Relativity type : Basis : AO X Y Z Electronic contribution: 3.435021226 0.055520364 0.742392580 Nuclear contribution : -5.089961805 0.656493616 -0.178794429 ----------------------------------------- Total Dipole Moment : -1.654940579 0.712013980 0.563598151 ----------------------------------------- Magnitude (a.u.) : 1.887706307 Magnitude (Debye) : 4.798168117 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.026897 0.006516 0.006028 Rotational constants in MHz : 806.361304 195.340382 180.727879 Dipole components along the rotational axes: x,y,z [a.u.] : 1.810421 0.533439 -0.035391 x,y,z [Debye]: 4.601726 1.355893 -0.089956 Dipole moment calculation done in 0.2 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 12.6 sec) => RI-J Hessian ... done ( 7.0 sec) => COSX Hessian ... done (230.1 sec) => XC-Hessian ... done ( 65.5 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -78.04 cm**-1 ***imaginary mode*** 7: 35.85 cm**-1 8: 57.69 cm**-1 9: 71.84 cm**-1 10: 106.29 cm**-1 11: 130.30 cm**-1 12: 142.53 cm**-1 13: 190.79 cm**-1 14: 211.76 cm**-1 15: 215.98 cm**-1 16: 228.41 cm**-1 17: 232.26 cm**-1 18: 243.07 cm**-1 19: 258.31 cm**-1 20: 267.47 cm**-1 21: 279.59 cm**-1 22: 292.90 cm**-1 23: 311.99 cm**-1 24: 321.14 cm**-1 25: 329.70 cm**-1 26: 358.35 cm**-1 27: 364.13 cm**-1 28: 377.21 cm**-1 29: 388.67 cm**-1 30: 399.86 cm**-1 31: 409.83 cm**-1 32: 437.89 cm**-1 33: 455.81 cm**-1 34: 466.45 cm**-1 35: 483.81 cm**-1 36: 493.60 cm**-1 37: 519.57 cm**-1 38: 539.10 cm**-1 39: 580.34 cm**-1 40: 616.09 cm**-1 41: 640.11 cm**-1 42: 675.74 cm**-1 43: 682.21 cm**-1 44: 746.92 cm**-1 45: 759.69 cm**-1 46: 801.72 cm**-1 47: 812.79 cm**-1 48: 823.51 cm**-1 49: 841.63 cm**-1 50: 867.83 cm**-1 51: 899.54 cm**-1 52: 903.18 cm**-1 53: 908.53 cm**-1 54: 928.76 cm**-1 55: 935.28 cm**-1 56: 948.32 cm**-1 57: 949.39 cm**-1 58: 971.73 cm**-1 59: 979.30 cm**-1 60: 982.02 cm**-1 61: 991.92 cm**-1 62: 995.76 cm**-1 63: 1002.39 cm**-1 64: 1011.43 cm**-1 65: 1022.81 cm**-1 66: 1027.40 cm**-1 67: 1039.25 cm**-1 68: 1048.27 cm**-1 69: 1056.10 cm**-1 70: 1077.28 cm**-1 71: 1077.77 cm**-1 72: 1093.03 cm**-1 73: 1114.88 cm**-1 74: 1125.53 cm**-1 75: 1136.28 cm**-1 76: 1161.01 cm**-1 77: 1166.33 cm**-1 78: 1179.70 cm**-1 79: 1189.11 cm**-1 80: 1195.86 cm**-1 81: 1198.64 cm**-1 82: 1210.77 cm**-1 83: 1242.34 cm**-1 84: 1250.17 cm**-1 85: 1257.96 cm**-1 86: 1264.87 cm**-1 87: 1275.78 cm**-1 88: 1281.07 cm**-1 89: 1290.49 cm**-1 90: 1301.17 cm**-1 91: 1310.12 cm**-1 92: 1312.92 cm**-1 93: 1331.56 cm**-1 94: 1336.68 cm**-1 95: 1352.91 cm**-1 96: 1354.97 cm**-1 97: 1363.12 cm**-1 98: 1370.99 cm**-1 99: 1374.17 cm**-1 100: 1375.42 cm**-1 101: 1380.70 cm**-1 102: 1382.25 cm**-1 103: 1392.84 cm**-1 104: 1395.92 cm**-1 105: 1405.14 cm**-1 106: 1412.99 cm**-1 107: 1426.59 cm**-1 108: 1436.72 cm**-1 109: 1439.64 cm**-1 110: 1444.69 cm**-1 111: 1448.66 cm**-1 112: 1452.28 cm**-1 113: 1457.31 cm**-1 114: 1462.62 cm**-1 115: 1467.41 cm**-1 116: 1468.93 cm**-1 117: 1473.66 cm**-1 118: 1475.75 cm**-1 119: 1476.72 cm**-1 120: 1478.52 cm**-1 121: 1483.60 cm**-1 122: 1484.09 cm**-1 123: 1488.14 cm**-1 124: 1493.12 cm**-1 125: 1749.26 cm**-1 126: 2888.31 cm**-1 127: 2978.09 cm**-1 128: 3048.97 cm**-1 129: 3055.99 cm**-1 130: 3059.00 cm**-1 131: 3061.65 cm**-1 132: 3061.90 cm**-1 133: 3067.40 cm**-1 134: 3074.75 cm**-1 135: 3078.04 cm**-1 136: 3079.77 cm**-1 137: 3087.51 cm**-1 138: 3087.84 cm**-1 139: 3105.11 cm**-1 140: 3105.90 cm**-1 141: 3118.33 cm**-1 142: 3123.22 cm**-1 143: 3132.51 cm**-1 144: 3139.51 cm**-1 145: 3141.26 cm**-1 146: 3148.36 cm**-1 147: 3152.87 cm**-1 148: 3154.73 cm**-1 149: 3156.97 cm**-1 150: 3158.02 cm**-1 151: 3162.30 cm**-1 152: 3163.84 cm**-1 153: 3164.73 cm**-1 154: 3168.78 cm**-1 155: 3172.37 cm**-1 156: 3177.96 cm**-1 157: 3193.58 cm**-1 158: 3270.30 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 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-0.131583 -0.000043 96 0.136490 0.045114 0.000015 97 -0.684023 -0.159103 0.000025 98 0.147399 0.030122 -0.000012 99 -0.001699 0.000754 0.000054 100 -0.000596 0.000148 0.000008 101 -0.000778 0.000433 0.000004 102 0.000185 0.000546 0.000014 103 0.000342 -0.001490 -0.000015 104 -0.002994 0.002889 0.000022 105 0.000361 0.000179 -0.000003 106 -0.000719 -0.000441 0.000004 107 0.001075 0.000625 -0.000005 108 0.000197 0.000013 -0.000001 109 -0.001724 -0.000001 0.000006 110 -0.000640 -0.000009 0.000002 111 0.001076 -0.000115 -0.000010 112 -0.001523 0.000190 0.000013 113 0.000726 -0.000128 -0.000010 114 -0.000644 -0.000100 -0.000010 115 -0.000398 -0.000048 -0.000007 116 0.001002 0.000137 0.000010 117 0.002272 0.002528 0.000006 118 -0.013353 -0.014540 -0.000018 119 -0.012845 -0.013243 -0.000015 120 0.003959 0.012644 -0.000019 121 -0.001183 -0.003866 0.000008 122 0.000259 -0.000007 -0.000001 123 -0.006804 0.003347 -0.000016 124 -0.008674 0.005237 -0.000025 125 0.002849 -0.000755 0.000008 126 -0.000137 -0.000117 0.000001 127 -0.000755 -0.000509 -0.000014 128 -0.000746 -0.000462 -0.000013 129 0.001108 -0.000278 -0.000007 130 -0.000395 0.000064 0.000001 131 -0.000128 0.000021 0.000002 132 -0.000064 -0.000023 0.000001 133 -0.000091 0.000100 0.000003 134 0.000138 -0.000148 -0.000005 135 0.000287 0.000189 -0.000010 136 0.000187 0.000515 -0.000005 137 0.000888 -0.001950 -0.000035 138 0.004889 0.007148 -0.000018 139 0.007668 0.011558 -0.000030 140 -0.006235 -0.009408 0.000024 141 -0.004962 -0.009714 -0.000008 142 0.000959 0.002468 0.000002 143 -0.008594 -0.017998 -0.000011 144 -0.001931 -0.002493 0.000012 145 0.008544 0.010364 -0.000069 146 -0.004890 -0.006343 0.000040 147 0.000332 0.001328 -0.000016 148 -0.003112 -0.004490 -0.000017 149 -0.010616 -0.022921 -0.000090 150 -0.000296 -0.000651 -0.000021 151 -0.000917 0.000326 0.000006 152 -0.002285 -0.003608 -0.000477 153 -0.001131 0.000528 -0.000166 154 0.005014 -0.003071 -0.000168 155 -0.000892 0.000622 0.000135 156 -0.003782 0.003889 -0.000394 157 0.000976 -0.000974 -0.000095 158 -0.018637 0.015277 -0.000850 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 35.85 0.000155 0.78 0.001347 ( 0.000659 -0.007517 0.035912) 8: 57.69 0.000032 0.16 0.000174 ( 0.007001 -0.011165 0.000449) 9: 71.84 0.000056 0.28 0.000245 (-0.003977 0.003141 -0.014798) 10: 106.29 0.000004 0.02 0.000011 ( 0.002579 0.000799 0.001832) 11: 130.30 0.000033 0.16 0.000078 (-0.004301 0.004279 0.006430) 12: 142.53 0.000083 0.42 0.000182 (-0.006736 -0.010229 -0.005674) 13: 190.79 0.000031 0.16 0.000051 ( 0.006687 -0.002181 0.001332) 14: 211.76 0.000140 0.71 0.000206 (-0.012415 0.000451 0.007163) 15: 215.98 0.000244 1.23 0.000352 (-0.016553 -0.000855 -0.008785) 16: 228.41 0.000080 0.40 0.000109 ( 0.000496 0.007369 0.007360) 17: 232.26 0.000166 0.84 0.000223 ( 0.006423 -0.000462 -0.013487) 18: 243.07 0.000188 0.95 0.000241 ( 0.004311 0.003114 -0.014595) 19: 258.31 0.000146 0.74 0.000176 ( 0.008281 -0.009414 0.004394) 20: 267.47 0.000055 0.28 0.000064 ( 0.000715 -0.007123 -0.003544) 21: 279.59 0.000017 0.08 0.000019 (-0.000698 -0.002346 0.003544) 22: 292.90 0.000088 0.45 0.000094 (-0.009567 -0.001175 0.001171) 23: 311.99 0.000031 0.16 0.000031 (-0.002846 -0.004038 0.002524) 24: 321.14 0.000097 0.49 0.000094 ( 0.009559 -0.001660 -0.000518) 25: 329.70 0.000440 2.22 0.000416 ( 0.016195 -0.011680 -0.004190) 26: 358.35 0.000020 0.10 0.000017 (-0.002088 -0.003568 -0.000450) 27: 364.13 0.000391 1.98 0.000335 ( 0.014987 -0.009774 -0.003898) 28: 377.21 0.000018 0.09 0.000015 ( 0.000354 0.001362 -0.003561) 29: 388.67 0.001263 6.38 0.001014 (-0.029726 0.006596 0.009325) 30: 399.86 0.000113 0.57 0.000088 (-0.007451 0.001962 0.005363) 31: 409.83 0.000073 0.37 0.000056 (-0.006461 0.001217 0.003564) 32: 437.89 0.000193 0.98 0.000138 (-0.009744 0.005885 -0.002849) 33: 455.81 0.000249 1.26 0.000170 ( 0.000419 -0.013020 -0.000675) 34: 466.45 0.000058 0.29 0.000039 (-0.001919 0.005735 -0.001575) 35: 483.81 0.000367 1.86 0.000237 ( 0.013339 0.002670 -0.007194) 36: 493.60 0.000180 0.91 0.000114 ( 0.003596 -0.009943 0.001514) 37: 519.57 0.001683 8.51 0.001011 ( 0.029919 -0.005330 -0.009348) 38: 539.10 0.000478 2.42 0.000277 (-0.015908 -0.002844 0.003975) 39: 580.34 0.000318 1.61 0.000171 (-0.012485 0.001096 0.003750) 40: 616.09 0.000731 3.69 0.000370 ( 0.017671 0.004653 -0.006026) 41: 640.11 0.000470 2.38 0.000229 ( 0.004873 0.003028 -0.014014) 42: 675.74 0.002037 10.29 0.000941 ( 0.011425 -0.017221 0.022664) 43: 682.21 0.000612 3.09 0.000280 ( 0.015060 -0.007261 0.000450) 44: 746.92 0.000672 3.39 0.000281 (-0.009992 0.009125 -0.009872) 45: 759.69 0.000069 0.35 0.000029 ( 0.003460 -0.004067 0.000105) 46: 801.72 0.000181 0.91 0.000070 ( 0.003063 0.002811 -0.007290) 47: 812.79 0.000698 3.53 0.000268 ( 0.009833 -0.012365 0.004279) 48: 823.51 0.000233 1.18 0.000088 ( 0.005083 0.007902 -0.000340) 49: 841.63 0.001502 7.59 0.000557 ( 0.020263 -0.008053 -0.009019) 50: 867.83 0.008448 42.69 0.003038 ( 0.045437 0.003605 -0.030987) 51: 899.54 0.000175 0.88 0.000061 (-0.006098 0.004614 0.001488) 52: 903.18 0.001002 5.06 0.000346 ( 0.015405 0.003858 -0.009694) 53: 908.53 0.000983 4.97 0.000338 ( 0.001438 -0.004629 -0.017727) 54: 928.76 0.000673 3.40 0.000226 (-0.013911 0.001082 0.005605) 55: 935.28 0.001351 6.83 0.000451 (-0.016046 0.013306 0.004019) 56: 948.32 0.000325 1.64 0.000107 (-0.002877 0.009910 -0.000590) 57: 949.39 0.000088 0.44 0.000029 (-0.001360 0.000991 -0.005106) 58: 971.73 0.002499 12.63 0.000802 (-0.019608 0.012190 0.016413) 59: 979.30 0.007343 37.11 0.002340 ( 0.019326 -0.031448 0.031265) 60: 982.02 0.000576 2.91 0.000183 ( 0.009269 -0.000115 -0.009850) 61: 991.92 0.000628 3.17 0.000197 ( 0.011232 0.001253 -0.008348) 62: 995.76 0.000772 3.90 0.000242 (-0.010139 0.002811 0.011454) 63: 1002.39 0.000218 1.10 0.000068 ( 0.005208 0.006172 0.001611) 64: 1011.43 0.000756 3.82 0.000233 ( 0.009687 -0.011314 0.003375) 65: 1022.81 0.000950 4.80 0.000290 (-0.008753 0.009309 -0.011254) 66: 1027.40 0.000160 0.81 0.000049 ( 0.004890 -0.004556 -0.001970) 67: 1039.25 0.004431 22.39 0.001330 ( 0.030114 -0.015847 -0.013132) 68: 1048.27 0.005088 25.71 0.001515 ( 0.029165 0.024301 -0.008574) 69: 1056.10 0.000345 1.74 0.000102 ( 0.008001 -0.006150 -0.000171) 70: 1077.28 0.000864 4.37 0.000250 ( 0.012146 0.006151 -0.008060) 71: 1077.77 0.011625 58.75 0.003366 ( 0.055284 0.012450 -0.012430) 72: 1093.03 0.001914 9.67 0.000547 ( 0.022568 0.001843 -0.005815) 73: 1114.88 0.000446 2.26 0.000125 ( 0.007024 -0.001525 -0.008561) 74: 1125.53 0.005124 25.90 0.001421 ( 0.035601 0.004729 -0.011442) 75: 1136.28 0.004145 20.95 0.001138 ( 0.030888 -0.004773 -0.012708) 76: 1161.01 0.001375 6.95 0.000370 ( 0.013985 -0.011850 -0.005789) 77: 1166.33 0.001401 7.08 0.000375 ( 0.018922 -0.003980 0.001003) 78: 1179.70 0.001316 6.65 0.000348 ( 0.016246 -0.009000 -0.001753) 79: 1189.11 0.002724 13.77 0.000715 ( 0.026177 0.005368 0.000933) 80: 1195.86 0.000195 0.99 0.000051 (-0.006381 0.000211 0.003179) 81: 1198.64 0.001578 7.98 0.000411 (-0.007929 0.008235 0.016739) 82: 1210.77 0.000181 0.92 0.000047 (-0.004438 0.000700 -0.005155) 83: 1242.34 0.001770 8.94 0.000444 (-0.018593 -0.006215 0.007756) 84: 1250.17 0.000695 3.51 0.000173 (-0.004359 -0.010113 0.007221) 85: 1257.96 0.000745 3.77 0.000185 (-0.013548 0.001087 -0.000392) 86: 1264.87 0.000717 3.62 0.000177 (-0.003150 -0.012359 0.003770) 87: 1275.78 0.000450 2.27 0.000110 (-0.005228 0.008414 0.003443) 88: 1281.07 0.000622 3.14 0.000152 (-0.006799 0.008876 0.005155) 89: 1290.49 0.000331 1.67 0.000080 ( 0.005792 0.002327 -0.006415) 90: 1301.17 0.001058 5.35 0.000254 (-0.010373 0.010350 -0.006245) 91: 1310.12 0.000213 1.07 0.000051 (-0.006104 0.002640 0.002531) 92: 1312.92 0.001282 6.48 0.000305 ( 0.017289 -0.000274 -0.002415) 93: 1331.56 0.000922 4.66 0.000216 ( 0.002842 -0.012933 -0.006387) 94: 1336.68 0.007898 39.91 0.001844 (-0.007898 -0.041557 -0.007382) 95: 1352.91 0.000441 2.23 0.000102 ( 0.008092 -0.005522 -0.002413) 96: 1354.97 0.000837 4.23 0.000193 (-0.009869 0.006142 0.007592) 97: 1363.12 0.000950 4.80 0.000217 (-0.011553 0.001863 -0.008970) 98: 1370.99 0.000594 3.00 0.000135 ( 0.004669 -0.005710 0.008987) 99: 1374.17 0.000730 3.69 0.000166 (-0.011339 0.002959 0.005329) 100: 1375.42 0.000777 3.93 0.000176 (-0.011470 0.005281 0.004111) 101: 1380.70 0.000150 0.76 0.000034 ( 0.002938 -0.004627 -0.001944) 102: 1382.25 0.000333 1.68 0.000075 ( 0.007343 -0.004508 0.000967) 103: 1392.84 0.003909 19.75 0.000876 (-0.008076 -0.020354 0.019906) 104: 1395.92 0.002024 10.23 0.000452 (-0.002972 -0.004956 0.020471) 105: 1405.14 0.001432 7.24 0.000318 ( 0.016696 -0.002875 0.005562) 106: 1412.99 0.002352 11.89 0.000519 (-0.019735 0.003913 -0.010709) 107: 1426.59 0.002908 14.70 0.000636 (-0.023713 -0.006767 -0.005304) 108: 1436.72 0.005229 26.43 0.001136 (-0.017407 0.013318 0.025602) 109: 1439.64 0.007084 35.80 0.001535 (-0.006168 -0.038671 -0.001431) 110: 1444.69 0.001085 5.48 0.000234 (-0.000051 -0.014844 -0.003749) 111: 1448.66 0.003172 16.03 0.000683 ( 0.022737 -0.009143 -0.009090) 112: 1452.28 0.000849 4.29 0.000182 (-0.007981 0.008802 0.006424) 113: 1457.31 0.000217 1.10 0.000046 ( 0.006799 0.000460 0.000082) 114: 1462.62 0.002429 12.27 0.000518 (-0.000099 -0.018366 -0.013451) 115: 1467.41 0.001202 6.07 0.000256 ( 0.015972 0.000691 0.000221) 116: 1468.93 0.001511 7.64 0.000321 (-0.001467 0.011220 -0.013890) 117: 1473.66 0.000757 3.83 0.000160 ( 0.003325 -0.007514 -0.009638) 118: 1475.75 0.001779 8.99 0.000376 (-0.003086 0.014770 0.012183) 119: 1476.72 0.003610 18.24 0.000763 (-0.019764 0.005648 0.018447) 120: 1478.52 0.000119 0.60 0.000025 ( 0.001652 0.003350 0.003355) 121: 1483.60 0.002254 11.39 0.000474 (-0.006244 -0.006434 -0.019841) 122: 1484.09 0.004709 23.79 0.000990 ( 0.019446 -0.012163 -0.021541) 123: 1488.14 0.005088 25.71 0.001067 ( 0.029317 0.010519 0.009839) 124: 1493.12 0.002339 11.82 0.000489 (-0.018348 -0.008706 0.008744) 125: 1749.26 0.000672 3.39 0.000120 (-0.009899 -0.003947 0.002503) 126: 2888.31 0.005567 28.14 0.000602 (-0.016311 -0.016021 0.008877) 127: 2978.09 0.006328 31.98 0.000663 (-0.008909 0.023219 0.006679) 128: 3048.97 0.001265 6.39 0.000129 ( 0.001421 -0.009549 -0.006020) 129: 3055.99 0.001631 8.24 0.000167 ( 0.007037 0.005276 0.009446) 130: 3059.00 0.002503 12.65 0.000255 ( 0.008701 0.007537 -0.011083) 131: 3061.65 0.000425 2.15 0.000043 ( 0.001458 0.006405 0.000374) 132: 3061.90 0.001070 5.41 0.000109 (-0.003183 0.008676 -0.004865) 133: 3067.40 0.005055 25.55 0.000514 ( 0.006920 -0.007958 -0.020077) 134: 3074.75 0.001116 5.64 0.000113 ( 0.004084 0.004865 -0.008540) 135: 3078.04 0.001032 5.22 0.000105 (-0.005750 0.001017 -0.008400) 136: 3079.77 0.000976 4.93 0.000099 (-0.005066 0.005111 -0.006866) 137: 3087.51 0.001439 7.27 0.000145 (-0.002913 0.008609 0.007925) 138: 3087.84 0.002569 12.98 0.000260 ( 0.013580 -0.007022 -0.005091) 139: 3105.11 0.001841 9.30 0.000185 ( 0.003714 -0.007482 0.010734) 140: 3105.90 0.001057 5.34 0.000106 (-0.008822 -0.000259 -0.005323) 141: 3118.33 0.001641 8.29 0.000164 ( 0.001355 -0.011647 0.005168) 142: 3123.22 0.000904 4.57 0.000090 (-0.005609 -0.000958 -0.007612) 143: 3132.51 0.002270 11.47 0.000226 ( 0.011205 0.002283 0.009768) 144: 3139.51 0.000702 3.55 0.000070 (-0.005144 0.003157 -0.005777) 145: 3141.26 0.000523 2.64 0.000052 ( 0.000330 0.001372 -0.007067) 146: 3148.36 0.002493 12.60 0.000247 ( 0.010396 0.011764 -0.000835) 147: 3152.87 0.005355 27.06 0.000530 (-0.020070 0.004718 0.010248) 148: 3154.73 0.000802 4.05 0.000079 ( 0.005863 -0.002626 0.006172) 149: 3156.97 0.000238 1.20 0.000024 ( 0.000516 -0.004211 -0.002358) 150: 3158.02 0.000911 4.60 0.000090 ( 0.003834 -0.006728 0.005482) 151: 3162.30 0.000735 3.71 0.000072 ( 0.002523 -0.003464 -0.007357) 152: 3163.84 0.001127 5.70 0.000111 (-0.005063 0.005872 0.007147) 153: 3164.73 0.001385 7.00 0.000137 (-0.003652 -0.010952 -0.001821) 154: 3168.78 0.001589 8.03 0.000157 ( 0.001662 -0.008151 -0.009345) 155: 3172.37 0.000163 0.83 0.000016 ( 0.002391 -0.001619 -0.002781) 156: 3177.96 0.000406 2.05 0.000040 ( 0.002474 0.004809 -0.003265) 157: 3193.58 0.000472 2.39 0.000046 ( 0.001327 0.004294 0.005096) 158: 3270.30 0.000204 1.03 0.000019 (-0.001010 0.003015 0.003059) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 35.85 E(vib) ... 0.54 freq. 57.69 E(vib) ... 0.51 freq. 71.84 E(vib) ... 0.50 freq. 106.29 E(vib) ... 0.45 freq. 130.30 E(vib) ... 0.43 freq. 142.53 E(vib) ... 0.41 freq. 190.79 E(vib) ... 0.36 freq. 211.76 E(vib) ... 0.34 freq. 215.98 E(vib) ... 0.34 freq. 228.41 E(vib) ... 0.32 freq. 232.26 E(vib) ... 0.32 freq. 243.07 E(vib) ... 0.31 freq. 258.31 E(vib) ... 0.30 freq. 267.47 E(vib) ... 0.29 freq. 279.59 E(vib) ... 0.28 freq. 292.90 E(vib) ... 0.27 freq. 311.99 E(vib) ... 0.25 freq. 321.14 E(vib) ... 0.25 freq. 329.70 E(vib) ... 0.24 freq. 358.35 E(vib) ... 0.22 freq. 364.13 E(vib) ... 0.22 freq. 377.21 E(vib) ... 0.21 freq. 388.67 E(vib) ... 0.20 freq. 399.86 E(vib) ... 0.19 freq. 409.83 E(vib) ... 0.19 freq. 437.89 E(vib) ... 0.17 freq. 455.81 E(vib) ... 0.16 freq. 466.45 E(vib) ... 0.16 freq. 483.81 E(vib) ... 0.15 freq. 493.60 E(vib) ... 0.14 freq. 519.57 E(vib) ... 0.13 freq. 539.10 E(vib) ... 0.12 freq. 580.34 E(vib) ... 0.11 freq. 616.09 E(vib) ... 0.09 freq. 640.11 E(vib) ... 0.09 freq. 675.74 E(vib) ... 0.08 freq. 682.21 E(vib) ... 0.08 freq. 746.92 E(vib) ... 0.06 freq. 759.69 E(vib) ... 0.06 freq. 801.72 E(vib) ... 0.05 freq. 812.79 E(vib) ... 0.05 freq. 823.51 E(vib) ... 0.05 freq. 841.63 E(vib) ... 0.04 freq. 867.83 E(vib) ... 0.04 freq. 899.54 E(vib) ... 0.03 freq. 903.18 E(vib) ... 0.03 freq. 908.53 E(vib) ... 0.03 freq. 928.76 E(vib) ... 0.03 freq. 935.28 E(vib) ... 0.03 freq. 948.32 E(vib) ... 0.03 freq. 949.39 E(vib) ... 0.03 freq. 971.73 E(vib) ... 0.03 freq. 979.30 E(vib) ... 0.03 freq. 982.02 E(vib) ... 0.02 freq. 991.92 E(vib) ... 0.02 freq. 995.76 E(vib) ... 0.02 freq. 1002.39 E(vib) ... 0.02 freq. 1011.43 E(vib) ... 0.02 freq. 1022.81 E(vib) ... 0.02 freq. 1027.40 E(vib) ... 0.02 freq. 1039.25 E(vib) ... 0.02 freq. 1048.27 E(vib) ... 0.02 freq. 1056.10 E(vib) ... 0.02 freq. 1077.28 E(vib) ... 0.02 freq. 1077.77 E(vib) ... 0.02 freq. 1093.03 E(vib) ... 0.02 freq. 1114.88 E(vib) ... 0.01 freq. 1125.53 E(vib) ... 0.01 freq. 1136.28 E(vib) ... 0.01 freq. 1161.01 E(vib) ... 0.01 freq. 1166.33 E(vib) ... 0.01 freq. 1179.70 E(vib) ... 0.01 freq. 1189.11 E(vib) ... 0.01 freq. 1195.86 E(vib) ... 0.01 freq. 1198.64 E(vib) ... 0.01 freq. 1210.77 E(vib) ... 0.01 freq. 1242.34 E(vib) ... 0.01 freq. 1250.17 E(vib) ... 0.01 freq. 1257.96 E(vib) ... 0.01 freq. 1264.87 E(vib) ... 0.01 freq. 1275.78 E(vib) ... 0.01 freq. 1281.07 E(vib) ... 0.01 freq. 1290.49 E(vib) ... 0.01 freq. 1301.17 E(vib) ... 0.01 freq. 1310.12 E(vib) ... 0.01 freq. 1312.92 E(vib) ... 0.01 freq. 1331.56 E(vib) ... 0.01 freq. 1336.68 E(vib) ... 0.01 freq. 1352.91 E(vib) ... 0.01 freq. 1354.97 E(vib) ... 0.01 freq. 1363.12 E(vib) ... 0.01 freq. 1370.99 E(vib) ... 0.01 freq. 1374.17 E(vib) ... 0.01 freq. 1375.42 E(vib) ... 0.01 freq. 1380.70 E(vib) ... 0.01 freq. 1382.25 E(vib) ... 0.01 freq. 1392.84 E(vib) ... 0.00 freq. 1395.92 E(vib) ... 0.00 freq. 1405.14 E(vib) ... 0.00 freq. 1412.99 E(vib) ... 0.00 freq. 1426.59 E(vib) ... 0.00 freq. 1436.72 E(vib) ... 0.00 freq. 1439.64 E(vib) ... 0.00 freq. 1444.69 E(vib) ... 0.00 freq. 1448.66 E(vib) ... 0.00 freq. 1452.28 E(vib) ... 0.00 freq. 1457.31 E(vib) ... 0.00 freq. 1462.62 E(vib) ... 0.00 freq. 1467.41 E(vib) ... 0.00 freq. 1468.93 E(vib) ... 0.00 freq. 1473.66 E(vib) ... 0.00 freq. 1475.75 E(vib) ... 0.00 freq. 1476.72 E(vib) ... 0.00 freq. 1478.52 E(vib) ... 0.00 freq. 1483.60 E(vib) ... 0.00 freq. 1484.09 E(vib) ... 0.00 freq. 1488.14 E(vib) ... 0.00 freq. 1493.12 E(vib) ... 0.00 freq. 1749.26 E(vib) ... 0.00 freq. 2888.31 E(vib) ... 0.00 freq. 2978.09 E(vib) ... 0.00 freq. 3048.97 E(vib) ... 0.00 freq. 3055.99 E(vib) ... 0.00 freq. 3059.00 E(vib) ... 0.00 freq. 3061.65 E(vib) ... 0.00 freq. 3061.90 E(vib) ... 0.00 freq. 3067.40 E(vib) ... 0.00 freq. 3074.75 E(vib) ... 0.00 freq. 3078.04 E(vib) ... 0.00 freq. 3079.77 E(vib) ... 0.00 freq. 3087.51 E(vib) ... 0.00 freq. 3087.84 E(vib) ... 0.00 freq. 3105.11 E(vib) ... 0.00 freq. 3105.90 E(vib) ... 0.00 freq. 3118.33 E(vib) ... 0.00 freq. 3123.22 E(vib) ... 0.00 freq. 3132.51 E(vib) ... 0.00 freq. 3139.51 E(vib) ... 0.00 freq. 3141.26 E(vib) ... 0.00 freq. 3148.36 E(vib) ... 0.00 freq. 3152.87 E(vib) ... 0.00 freq. 3154.73 E(vib) ... 0.00 freq. 3156.97 E(vib) ... 0.00 freq. 3158.02 E(vib) ... 0.00 freq. 3162.30 E(vib) ... 0.00 freq. 3163.84 E(vib) ... 0.00 freq. 3164.73 E(vib) ... 0.00 freq. 3168.78 E(vib) ... 0.00 freq. 3172.37 E(vib) ... 0.00 freq. 3177.96 E(vib) ... 0.00 freq. 3193.58 E(vib) ... 0.00 freq. 3270.30 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77247903 Eh Zero point energy ... 0.48949262 Eh 307.16 kcal/mol Thermal vibrational correction ... 0.01695456 Eh 10.64 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26319930 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01978710 Eh 12.42 kcal/mol Non-thermal (ZPE) correction 0.48949262 Eh 307.16 kcal/mol ----------------------------------------------------------------------- Total correction 0.50927972 Eh 319.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26319930 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26225509 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: 0.026897 0.006516 0.006028 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02825334 Eh 17.73 kcal/mol Rotational entropy ... 0.01600702 Eh 10.04 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06455647 Eh 40.51 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01600702 Eh 10.04 kcal/mol| | sn= 2 | S(rot)= 0.01535256 Eh 9.63 kcal/mol| | sn= 3 | S(rot)= 0.01496973 Eh 9.39 kcal/mol| | sn= 4 | S(rot)= 0.01469811 Eh 9.22 kcal/mol| | sn= 5 | S(rot)= 0.01448742 Eh 9.09 kcal/mol| | sn= 6 | S(rot)= 0.01431527 Eh 8.98 kcal/mol| | sn= 7 | S(rot)= 0.01416973 Eh 8.89 kcal/mol| | sn= 8 | S(rot)= 0.01404365 Eh 8.81 kcal/mol| | sn= 9 | S(rot)= 0.01393244 Eh 8.74 kcal/mol| | sn=10 | S(rot)= 0.01383296 Eh 8.68 kcal/mol| | sn=11 | S(rot)= 0.01374297 Eh 8.62 kcal/mol| | sn=12 | S(rot)= 0.01366082 Eh 8.57 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01015177 Eh 6.37 kcal/mol| | Cinfv | S(rot)= 0.01080622 Eh 6.78 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26225509 Eh Total entropy correction ... -0.06455647 Eh -40.51 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32681156 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44566746 Eh 279.66 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.5 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file conf4_tsopt.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese,F. Software update: the ORCA program system, version 5.0 WIRES Comput. Molec. Sci., 2022 12(1)e1606 doi.org/10.1002/wcms.1606 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese,F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem., 2003 24(14)1740-1747 doi.org/10.1002/jcc.10318 2. Neese,F.; Wennmohs,F.; Hansen,A.; Becker,U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys., 2009 356(1-3)98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Bykov,D.; Petrenko,T.; Izsak,R.; Kossmann,S.; Becker,U.; Valeev,E.; Neese,F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys., 2015 113 1961-1977 doi.org/10.1080/00268976.2015.1025114 4. Helmich-Paris,B.; de Souza,B.; Neese,F.; Izsák,R. An improved chain of spheres for exchange algorithm J. Chem. Phys., 2021 155 104109 doi.org/doi: 10.1063/5.0058766. 5. Neese,F. The SHARK Integral Generation and Digestion System J. Comp. Chem., 2022 1-16 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Izsak,R.; Neese,F. An overlap fitted chain of spheres exchange method J. Chem. Phys., 2011 135 144105 doi.org/10.1063/1.3646921 2. Izsak,R.; Hansen,A.; Neese,F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys., 2012 110 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese,F. The ORCA program system WIRES Comput. Molec. Sci., 2012 2(1)73-78 doi.org/10.1002/wcms.81 4. Izsak,R.; Neese,F.; Klopper,W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys., 2013 139 doi.org/10.1063/1.4819264 5. Neese,F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci., 2018 8(1)1-6 doi.org/10.1002/wcms.1327 6. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. The ORCA quantum chemistry program package J. Chem. Phys., 2020 152 Art. No. L224108 doi.org/10.1063/5.0004608 List of optional additional citations 1. Neese,F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett., 2000 325(1-3)93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 2212.337 sec (= 36.872 min) Startup calculation ... 97.923 sec (= 1.632 min) 4.4 % SCF iterations ... 656.481 sec (= 10.941 min) 29.7 % Property integrals ... 445.976 sec (= 7.433 min) 20.2 % SCF Response ... 368.984 sec (= 6.150 min) 16.7 % Property calculations ... 317.702 sec (= 5.295 min) 14.4 % SCF Gradient evaluation ... 324.432 sec (= 5.407 min) 14.7 % Geometry relaxation ... 0.840 sec (= 0.014 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 14 minutes 19 seconds 202 msec