***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,####, ## ## ## ,#' ## #' '# #' #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, #, # #, ,# '#######' ## ## '#######' #' '# '####' # '####' ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.0.1 - RELEASE - With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar. Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI, RHF CISDT and CCSDT Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Miquel Garcia-Rates, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, Basis sets (HGBS, AHGBS, def-TZVP (Ac-Lr), def2-XVPD (La-Lu)), CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, GOAT, IRC, LR-CPCM, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, SF, symmetry and pop. for TD-DFT, r2SCAN hybrids, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN Tobias Risthaus : range-separated hybrid DFT Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 6.2.2 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Cooperlake SINGLE_THREADED Core in use : Cooperlake Copyright (c) 2011-2014, The OpenBLAS Project NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: set0_step1_to3_m062x_MEP_trj_frame29.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 = tsopt_step1to3_image29.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 VeryTight | 9> end | 10> | 11> %geom | 12> Calc_Hess true # compute initial Hessian (recommended for TS) | 13> Recalc_Hess 5 # recalculate Hessian every 10 steps | 14> MaxIter 500 | 15> end | 16> | 17> *xyzfile 1 1 set0_step1_to3_m062x_MEP_trj_frame29.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 = 8.512e-03 Small eigenvalue found = 1.184e-02 Small eigenvalue found = 1.910e-02 Small eigenvalue found = 2.935e-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) 1.4565 0.000000 2. B(C 2,C 1) 1.4650 0.000000 3. B(C 3,C 2) 1.5676 0.000000 4. B(C 4,C 3) 1.5244 0.000000 5. B(C 5,C 4) 1.5630 0.000000 6. B(C 6,C 5) 1.5363 0.000000 7. B(C 7,C 5) 1.5352 0.000000 8. B(C 8,C 5) 1.5412 0.000000 9. B(C 9,C 8) 1.5237 0.000000 10. B(C 10,C 9) 1.5309 0.000000 11. B(C 11,C 10) 1.5367 0.000000 12. B(C 11,C 4) 1.5515 0.000000 13. B(C 12,C 11) 1.5324 0.000000 14. B(C 13,C 11) 1.6504 0.000000 15. B(C 13,C 1) 1.4454 0.000000 16. B(C 14,C 13) 1.5350 0.000000 17. B(C 15,C 14) 1.5530 0.000000 18. B(C 16,C 15) 1.5376 0.000000 19. B(C 16,C 0) 1.5869 0.000000 20. B(C 17,C 16) 1.5392 0.000000 21. B(C 18,C 16) 1.5142 0.000000 22. B(C 19,C 18) 1.3315 0.000000 23. B(H 20,C 0) 1.0976 0.000000 24. B(H 21,C 0) 1.1034 0.000000 25. B(H 22,C 2) 1.1017 0.000000 26. B(H 23,C 2) 1.0949 0.000000 27. B(H 24,C 3) 1.0986 0.000000 28. B(H 25,C 3) 1.0979 0.000000 29. B(H 26,C 4) 1.1066 0.000000 30. B(H 27,C 6) 1.0996 0.000000 31. B(H 28,C 6) 1.0993 0.000000 32. B(H 29,C 6) 1.1022 0.000000 33. B(H 30,C 7) 1.0998 0.000000 34. B(H 31,C 7) 1.0960 0.000000 35. B(H 32,C 7) 1.1002 0.000000 36. B(H 33,C 8) 1.1010 0.000000 37. B(H 34,C 8) 1.1041 0.000000 38. B(H 35,C 9) 1.1001 0.000000 39. B(H 36,C 9) 1.1010 0.000000 40. B(H 37,C 10) 1.1033 0.000000 41. B(H 38,C 10) 1.0990 0.000000 42. B(H 39,C 12) 1.1004 0.000000 43. B(H 40,C 12) 1.0947 0.000000 44. B(H 41,C 12) 1.1000 0.000000 45. B(H 42,C 13) 1.0991 0.000000 46. B(H 43,C 14) 1.0975 0.000000 47. B(H 44,C 14) 1.0972 0.000000 48. B(H 45,C 15) 1.0988 0.000000 49. B(H 46,C 15) 1.0986 0.000000 50. B(H 47,C 17) 1.0978 0.000000 51. B(H 48,C 17) 1.1029 0.000000 52. B(H 49,C 17) 1.0998 0.000000 53. B(H 50,C 18) 1.0960 0.000000 54. B(H 51,C 19) 1.0921 0.000000 55. B(H 52,C 19) 1.0910 0.000000 56. A(H 20,C 0,H 21) 110.3085 0.000000 57. A(C 1,C 0,H 21) 110.4556 0.000000 58. A(C 1,C 0,H 20) 112.7739 0.000000 59. A(C 16,C 0,H 21) 106.0095 0.000000 60. A(C 16,C 0,H 20) 111.7960 0.000000 61. A(C 1,C 0,C 16) 105.1864 0.000000 62. A(C 0,C 1,C 2) 123.3309 0.000000 63. A(C 0,C 1,C 13) 118.4795 0.000000 64. A(C 2,C 1,C 13) 118.1723 0.000000 65. A(C 1,C 2,C 3) 106.5014 0.000000 66. A(C 1,C 2,H 22) 109.4158 0.000000 67. A(C 3,C 2,H 22) 107.0020 0.000000 68. A(C 1,C 2,H 23) 112.5493 0.000000 69. A(C 3,C 2,H 23) 111.1858 0.000000 70. A(H 22,C 2,H 23) 109.9813 0.000000 71. A(C 2,C 3,H 25) 106.2821 0.000000 72. A(H 24,C 3,H 25) 106.8405 0.000000 73. A(C 2,C 3,H 24) 109.2670 0.000000 74. A(C 4,C 3,H 24) 111.8459 0.000000 75. A(C 2,C 3,C 4) 111.0177 0.000000 76. A(C 4,C 3,H 25) 111.3473 0.000000 77. A(C 3,C 4,C 11) 111.7113 0.000000 78. A(C 5,C 4,H 26) 103.6756 0.000000 79. A(C 3,C 4,C 5) 113.5793 0.000000 80. A(C 11,C 4,H 26) 104.9301 0.000000 81. A(C 5,C 4,C 11) 115.0908 0.000000 82. A(C 3,C 4,H 26) 106.7492 0.000000 83. A(C 4,C 5,C 7) 114.2674 0.000000 84. A(C 4,C 5,C 6) 108.7481 0.000000 85. A(C 6,C 5,C 8) 107.7299 0.000000 86. A(C 6,C 5,C 7) 107.5353 0.000000 87. A(C 7,C 5,C 8) 110.6859 0.000000 88. A(C 4,C 5,C 8) 107.6809 0.000000 89. A(H 28,C 6,H 29) 108.6190 0.000000 90. A(C 5,C 6,H 29) 111.4834 0.000000 91. A(H 27,C 6,H 28) 106.9893 0.000000 92. A(C 5,C 6,H 28) 112.4149 0.000000 93. A(C 5,C 6,H 27) 109.5557 0.000000 94. A(H 27,C 6,H 29) 107.5656 0.000000 95. A(C 5,C 7,H 31) 113.7775 0.000000 96. A(C 5,C 7,H 30) 108.9113 0.000000 97. A(H 30,C 7,H 32) 106.8374 0.000000 98. A(H 30,C 7,H 31) 107.0003 0.000000 99. A(H 31,C 7,H 32) 108.1423 0.000000 100. A(C 5,C 7,H 32) 111.8388 0.000000 101. A(C 5,C 8,C 9) 114.1482 0.000000 102. A(C 9,C 8,H 34) 108.7352 0.000000 103. A(C 5,C 8,H 34) 108.3176 0.000000 104. A(C 9,C 8,H 33) 110.2660 0.000000 105. A(C 5,C 8,H 33) 108.7025 0.000000 106. A(H 33,C 8,H 34) 106.3676 0.000000 107. A(C 8,C 9,C 10) 111.3200 0.000000 108. A(C 10,C 9,H 36) 110.6111 0.000000 109. A(H 35,C 9,H 36) 105.6278 0.000000 110. A(C 8,C 9,H 36) 110.5804 0.000000 111. A(C 10,C 9,H 35) 108.5808 0.000000 112. A(C 8,C 9,H 35) 109.9449 0.000000 113. A(C 9,C 10,C 11) 111.2526 0.000000 114. A(C 9,C 10,H 38) 110.2914 0.000000 115. A(C 11,C 10,H 38) 110.3304 0.000000 116. A(H 37,C 10,H 38) 107.2374 0.000000 117. A(C 11,C 10,H 37) 108.8711 0.000000 118. A(C 9,C 10,H 37) 108.7471 0.000000 119. A(C 10,C 11,C 13) 105.8176 0.000000 120. A(C 12,C 11,C 13) 109.8390 0.000000 121. A(C 4,C 11,C 13) 105.8532 0.000000 122. A(C 10,C 11,C 12) 110.5661 0.000000 123. A(C 4,C 11,C 12) 114.5205 0.000000 124. A(C 4,C 11,C 10) 109.7893 0.000000 125. A(H 40,C 12,H 41) 107.3791 0.000000 126. A(H 39,C 12,H 41) 107.6314 0.000000 127. A(C 11,C 12,H 41) 113.3835 0.000000 128. A(H 39,C 12,H 40) 105.7928 0.000000 129. A(C 11,C 12,H 40) 110.8087 0.000000 130. A(C 11,C 12,H 39) 111.4623 0.000000 131. A(C 1,C 13,C 14) 115.5704 0.000000 132. A(C 1,C 13,C 11) 102.4264 0.000000 133. A(C 11,C 13,C 14) 113.9652 0.000000 134. A(C 14,C 13,H 42) 112.3988 0.000000 135. A(C 11,C 13,H 42) 102.0030 0.000000 136. A(C 1,C 13,H 42) 109.2217 0.000000 137. A(C 13,C 14,C 15) 116.5656 0.000000 138. A(H 43,C 14,H 44) 105.0998 0.000000 139. A(C 15,C 14,H 44) 110.0761 0.000000 140. A(C 13,C 14,H 44) 107.7315 0.000000 141. A(C 15,C 14,H 43) 107.9690 0.000000 142. A(C 13,C 14,H 43) 108.7976 0.000000 143. A(C 14,C 15,C 16) 116.1518 0.000000 144. A(H 45,C 15,H 46) 106.4145 0.000000 145. A(C 16,C 15,H 46) 108.1299 0.000000 146. A(C 14,C 15,H 46) 107.1562 0.000000 147. A(C 16,C 15,H 45) 108.3633 0.000000 148. A(C 14,C 15,H 45) 110.1797 0.000000 149. A(C 0,C 16,C 17) 109.7364 0.000000 150. A(C 0,C 16,C 15) 107.8416 0.000000 151. A(C 17,C 16,C 18) 107.6830 0.000000 152. A(C 15,C 16,C 18) 113.3823 0.000000 153. A(C 0,C 16,C 18) 106.7711 0.000000 154. A(C 15,C 16,C 17) 111.3030 0.000000 155. A(H 48,C 17,H 49) 108.4896 0.000000 156. A(H 47,C 17,H 49) 107.8361 0.000000 157. A(C 16,C 17,H 49) 111.3935 0.000000 158. A(H 47,C 17,H 48) 107.5579 0.000000 159. A(C 16,C 17,H 48) 112.1764 0.000000 160. A(C 16,C 17,H 47) 109.2225 0.000000 161. A(C 19,C 18,H 50) 118.8783 0.000000 162. A(C 16,C 18,H 50) 114.8284 0.000000 163. A(C 16,C 18,C 19) 126.1472 0.000000 164. A(H 51,C 19,H 52) 116.7987 0.000000 165. A(C 18,C 19,H 52) 120.4218 0.000000 166. A(C 18,C 19,H 51) 122.7677 0.000000 167. D(C 2,C 1,C 0,H 20) 1.0709 0.000000 168. D(C 13,C 1,C 0,H 20) -177.3847 0.000000 169. D(C 2,C 1,C 0,C 16) -121.0173 0.000000 170. D(C 2,C 1,C 0,H 21) 125.0127 0.000000 171. D(C 13,C 1,C 0,C 16) 60.5270 0.000000 172. D(C 3,C 2,C 1,C 0) -114.8440 0.000000 173. D(C 3,C 2,C 1,C 13) 63.6160 0.000000 174. D(H 23,C 2,C 1,C 0) 7.2373 0.000000 175. D(H 22,C 2,C 1,C 13) -51.7100 0.000000 176. D(H 22,C 2,C 1,C 0) 129.8299 0.000000 177. D(H 24,C 3,C 2,H 22) -170.5651 0.000000 178. D(C 4,C 3,C 2,H 23) -174.2697 0.000000 179. D(H 24,C 3,C 2,H 23) -50.4495 0.000000 180. D(C 4,C 3,C 2,C 1) -51.3297 0.000000 181. D(H 24,C 3,C 2,C 1) 72.4904 0.000000 182. D(C 4,C 3,C 2,H 22) 65.6148 0.000000 183. D(C 11,C 4,C 3,H 25) 174.4893 0.000000 184. D(C 11,C 4,C 3,C 2) 56.2834 0.000000 185. D(C 11,C 4,C 3,H 24) -66.0517 0.000000 186. D(C 5,C 4,C 3,H 25) -53.3045 0.000000 187. D(C 5,C 4,C 3,C 2) -171.5103 0.000000 188. D(C 5,C 4,C 3,H 24) 66.1546 0.000000 189. D(C 6,C 5,C 4,C 3) 61.0867 0.000000 190. D(C 7,C 5,C 4,H 26) -174.5036 0.000000 191. D(C 7,C 5,C 4,C 3) -59.0480 0.000000 192. D(C 7,C 5,C 4,C 11) 71.4976 0.000000 193. D(C 6,C 5,C 4,H 26) -54.3689 0.000000 194. D(C 6,C 5,C 4,C 11) -168.3677 0.000000 195. D(H 27,C 6,C 5,C 8) 51.1142 0.000000 196. D(H 27,C 6,C 5,C 7) -68.2234 0.000000 197. D(H 27,C 6,C 5,C 4) 167.5531 0.000000 198. D(H 28,C 6,C 5,C 8) 169.9262 0.000000 199. D(H 28,C 6,C 5,C 7) 50.5886 0.000000 200. D(H 28,C 6,C 5,C 4) -73.6349 0.000000 201. D(H 31,C 7,C 5,C 8) 53.4480 0.000000 202. D(H 31,C 7,C 5,C 6) 170.8795 0.000000 203. D(H 31,C 7,C 5,C 4) -68.3105 0.000000 204. D(H 30,C 7,C 5,C 8) -65.8051 0.000000 205. D(H 30,C 7,C 5,C 6) 51.6264 0.000000 206. D(H 30,C 7,C 5,C 4) 172.4365 0.000000 207. D(H 33,C 8,C 5,C 7) 50.6295 0.000000 208. D(H 33,C 8,C 5,C 6) -66.6825 0.000000 209. D(H 33,C 8,C 5,C 4) 176.1830 0.000000 210. D(C 9,C 8,C 5,C 4) 52.6421 0.000000 211. D(C 9,C 8,C 5,C 6) 169.7766 0.000000 212. D(C 9,C 8,C 5,C 7) -72.9114 0.000000 213. D(H 35,C 9,C 8,H 34) -56.3603 0.000000 214. D(H 35,C 9,C 8,H 33) 59.8990 0.000000 215. D(H 35,C 9,C 8,C 5) -177.4082 0.000000 216. D(C 10,C 9,C 8,H 34) 64.0044 0.000000 217. D(C 10,C 9,C 8,H 33) -179.7363 0.000000 218. D(C 10,C 9,C 8,C 5) -57.0435 0.000000 219. D(H 37,C 10,C 9,H 36) 173.4670 0.000000 220. D(H 37,C 10,C 9,H 35) 57.9952 0.000000 221. D(H 37,C 10,C 9,C 8) -63.1704 0.000000 222. D(C 11,C 10,C 9,C 8) 56.7296 0.000000 223. D(C 11,C 10,C 9,H 35) 177.8952 0.000000 224. D(C 11,C 10,C 9,H 36) -66.6330 0.000000 225. D(C 12,C 11,C 4,C 5) -70.8604 0.000000 226. D(C 12,C 11,C 4,C 3) 60.5820 0.000000 227. D(C 10,C 11,C 4,H 26) -59.0655 0.000000 228. D(C 10,C 11,C 4,C 5) 54.2024 0.000000 229. D(C 10,C 11,C 4,C 3) -174.3553 0.000000 230. D(C 12,C 11,C 10,H 38) -50.0707 0.000000 231. D(C 12,C 11,C 10,H 37) -167.4976 0.000000 232. D(C 12,C 11,C 10,C 9) 72.6760 0.000000 233. D(C 4,C 11,C 10,H 38) -177.3781 0.000000 234. D(C 4,C 11,C 10,H 37) 65.1951 0.000000 235. D(C 4,C 11,C 10,C 9) -54.6314 0.000000 236. D(C 12,C 11,C 4,H 26) 175.8717 0.000000 237. D(H 40,C 12,C 11,C 13) -155.1382 0.000000 238. D(H 40,C 12,C 11,C 10) -38.7234 0.000000 239. D(H 40,C 12,C 11,C 4) 85.9296 0.000000 240. D(H 39,C 12,C 11,C 13) -37.6055 0.000000 241. D(H 39,C 12,C 11,C 10) 78.8093 0.000000 242. D(H 39,C 12,C 11,C 4) -156.5377 0.000000 243. D(C 14,C 13,C 11,C 10) -56.3671 0.000000 244. D(C 14,C 13,C 11,C 4) -172.8706 0.000000 245. D(C 1,C 13,C 11,C 12) -62.5669 0.000000 246. D(C 1,C 13,C 11,C 10) 178.0687 0.000000 247. D(C 1,C 13,C 11,C 4) 61.5653 0.000000 248. D(H 42,C 13,C 1,C 0) -142.4402 0.000000 249. D(C 14,C 13,C 1,C 2) 166.9170 0.000000 250. D(C 14,C 13,C 1,C 0) -14.5468 0.000000 251. D(C 11,C 13,C 1,C 2) -68.5752 0.000000 252. D(C 14,C 13,C 11,C 12) 62.9972 0.000000 253. D(C 11,C 13,C 1,C 0) 109.9610 0.000000 254. D(H 43,C 14,C 13,H 42) -135.6751 0.000000 255. D(H 43,C 14,C 13,C 11) -20.2487 0.000000 256. D(H 43,C 14,C 13,C 1) 98.0287 0.000000 257. D(C 15,C 14,C 13,H 42) 102.0118 0.000000 258. D(C 15,C 14,C 13,C 11) -142.5618 0.000000 259. D(C 15,C 14,C 13,C 1) -24.2844 0.000000 260. D(H 45,C 15,C 14,H 44) 12.2840 0.000000 261. D(H 45,C 15,C 14,H 43) 126.4955 0.000000 262. D(H 45,C 15,C 14,C 13) -110.7597 0.000000 263. D(C 16,C 15,C 14,H 44) 135.9522 0.000000 264. D(C 16,C 15,C 14,H 43) -109.8363 0.000000 265. D(C 16,C 15,C 14,C 13) 12.9086 0.000000 266. D(C 17,C 16,C 15,H 45) 35.9324 0.000000 267. D(C 17,C 16,C 15,C 14) -88.6726 0.000000 268. D(C 0,C 16,C 15,H 46) -88.6911 0.000000 269. D(C 0,C 16,C 15,H 45) 156.3488 0.000000 270. D(C 0,C 16,C 15,C 14) 31.7438 0.000000 271. D(C 17,C 16,C 0,H 21) 171.3140 0.000000 272. D(C 17,C 16,C 0,H 20) -68.4463 0.000000 273. D(C 17,C 16,C 0,C 1) 54.2734 0.000000 274. D(C 15,C 16,C 0,H 21) 49.9181 0.000000 275. D(C 15,C 16,C 0,H 20) 170.1578 0.000000 276. D(C 17,C 16,C 15,H 46) 150.8925 0.000000 277. D(C 15,C 16,C 0,C 1) -67.1225 0.000000 278. D(H 48,C 17,C 16,C 18) 177.3965 0.000000 279. D(H 48,C 17,C 16,C 15) 52.5476 0.000000 280. D(H 48,C 17,C 16,C 0) -66.7456 0.000000 281. D(H 47,C 17,C 16,C 18) 58.2445 0.000000 282. D(H 47,C 17,C 16,C 15) -66.6044 0.000000 283. D(H 47,C 17,C 16,C 0) 174.1024 0.000000 284. D(H 50,C 18,C 16,C 15) -166.3403 0.000000 285. D(H 50,C 18,C 16,C 0) -47.7247 0.000000 286. D(C 19,C 18,C 16,C 17) -105.4596 0.000000 287. D(C 19,C 18,C 16,C 15) 18.1327 0.000000 288. D(C 19,C 18,C 16,C 0) 136.7482 0.000000 289. D(H 52,C 19,C 18,H 50) 0.7776 0.000000 290. D(H 52,C 19,C 18,C 16) 176.1412 0.000000 291. D(H 51,C 19,C 18,H 50) -177.9310 0.000000 292. D(H 51,C 19,C 18,C 16) -2.5674 0.000000 ----------------------------------------------------------------- Number of atoms .... 53 Number of degrees of freedom .... 292 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.068520 -1.041587 -0.870206 C 1.017040 -0.894998 0.126878 C 0.235833 -2.021083 0.644460 C -1.242847 -1.788474 0.178979 C -1.716289 -0.385797 0.542642 C -3.243055 -0.158042 0.297432 C -4.035787 -1.138989 1.174687 C -3.687778 -0.374006 -1.155966 C -3.584188 1.270497 0.764605 C -2.696846 2.352215 0.161212 C -1.218352 2.089685 0.459296 C -0.785057 0.705480 -0.048216 C -0.688135 0.698933 -1.577526 C 0.703996 0.431391 0.608559 C 1.739123 1.516544 0.281276 C 3.193090 1.034778 0.025134 C 3.380066 -0.477979 -0.177178 C 3.609376 -1.197408 1.164099 C 4.538803 -0.823684 -1.088512 C 5.547478 -0.018689 -1.416308 H 2.197155 -2.079684 -1.202536 H 1.874546 -0.383968 -1.734718 H 0.235387 -1.991041 1.745743 H 0.612600 -2.988552 0.296711 H -1.317096 -1.977924 -0.900611 H -1.847416 -2.556545 0.679027 H -1.610040 -0.287795 1.639716 H -5.096243 -0.848377 1.185951 H -3.989394 -2.170424 0.797332 H -3.677094 -1.129080 2.216790 H -4.785482 -0.325977 -1.203722 H -3.303426 0.380018 -1.852385 H -3.395648 -1.366473 -1.530167 H -4.641953 1.473532 0.536105 H -3.490715 1.307619 1.864130 H -2.968778 3.334630 0.574906 H -2.865493 2.430378 -0.923955 H -1.063335 2.134192 1.550740 H -0.593704 2.874078 0.009376 H 0.245268 1.167640 -1.923805 H -1.498697 1.285969 -2.021083 H -0.736230 -0.309774 -2.013719 H 0.474589 0.381648 1.682264 H 1.404137 2.068689 -0.606038 H 1.723613 2.250090 1.097115 H 3.849527 1.358157 0.844875 H 3.549773 1.547228 -0.878794 H 4.571615 -0.878505 1.585409 H 2.826868 -0.958636 1.903668 H 3.644128 -2.288861 1.033121 H 4.555371 -1.862268 -1.438080 H 5.612107 1.016845 -1.075398 H 6.369066 -0.385617 -2.033314 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 3.908936 -1.968314 -1.644451 1 C 6.0000 0 12.011 1.921927 -1.691301 0.239765 2 C 6.0000 0 12.011 0.445660 -3.819293 1.217853 3 C 6.0000 0 12.011 -2.348640 -3.379726 0.338221 4 C 6.0000 0 12.011 -3.243316 -0.729051 1.025445 5 C 6.0000 0 12.011 -6.128486 -0.298656 0.562065 6 C 6.0000 0 12.011 -7.626532 -2.152377 2.219837 7 C 6.0000 0 12.011 -6.968890 -0.706769 -2.184459 8 C 6.0000 0 12.011 -6.773134 2.400891 1.444894 9 C 6.0000 0 12.011 -5.096300 4.445042 0.304647 10 C 6.0000 0 12.011 -2.302352 3.948932 0.867944 11 C 6.0000 0 12.011 -1.483543 1.333164 -0.091115 12 C 6.0000 0 12.011 -1.300387 1.320792 -2.981092 13 C 6.0000 0 12.011 1.330360 0.815211 1.150010 14 C 6.0000 0 12.011 3.286466 2.865853 0.531535 15 C 6.0000 0 12.011 6.034066 1.955447 0.047496 16 C 6.0000 0 12.011 6.387399 -0.903249 -0.334818 17 C 6.0000 0 12.011 6.820732 -2.262773 2.199828 18 C 6.0000 0 12.011 8.577095 -1.556537 -2.056990 19 C 6.0000 0 12.011 10.483214 -0.035317 -2.676434 20 H 1.0000 0 1.008 4.152021 -3.930033 -2.272464 21 H 1.0000 0 1.008 3.542379 -0.725594 -3.278142 22 H 1.0000 0 1.008 0.444817 -3.762522 3.298976 23 H 1.0000 0 1.008 1.157646 -5.647545 0.560703 24 H 1.0000 0 1.008 -2.488951 -3.737735 -1.701908 25 H 1.0000 0 1.008 -3.491110 -4.831170 1.283175 26 H 1.0000 0 1.008 -3.042535 -0.543854 3.098614 27 H 1.0000 0 1.008 -9.630504 -1.603200 2.241123 28 H 1.0000 0 1.008 -7.538862 -4.101507 1.506739 29 H 1.0000 0 1.008 -6.948701 -2.133652 4.189126 30 H 1.0000 0 1.008 -9.043250 -0.616007 -2.274705 31 H 1.0000 0 1.008 -6.242570 0.718130 -3.500500 32 H 1.0000 0 1.008 -6.416845 -2.582260 -2.891597 33 H 1.0000 0 1.008 -8.772020 2.784572 1.013092 34 H 1.0000 0 1.008 -6.596495 2.471042 3.522695 35 H 1.0000 0 1.008 -5.610177 6.301537 1.086415 36 H 1.0000 0 1.008 -5.414997 4.592749 -1.746022 37 H 1.0000 0 1.008 -2.009412 4.033038 2.930474 38 H 1.0000 0 1.008 -1.121938 5.431220 0.017718 39 H 1.0000 0 1.008 0.463489 2.206520 -3.635465 40 H 1.0000 0 1.008 -2.832127 2.430129 -3.819293 41 H 1.0000 0 1.008 -1.391273 -0.585388 -3.805377 42 H 1.0000 0 1.008 0.896843 0.721210 3.179018 43 H 1.0000 0 1.008 2.653434 3.909256 -1.145246 44 H 1.0000 0 1.008 3.257157 4.252054 2.073247 45 H 1.0000 0 1.008 7.274552 2.566545 1.596582 46 H 1.0000 0 1.008 6.708099 2.923837 -1.660680 47 H 1.0000 0 1.008 8.639100 -1.660134 2.995989 48 H 1.0000 0 1.008 5.342006 -1.811560 3.597411 49 H 1.0000 0 1.008 6.886404 -4.325320 1.952316 50 H 1.0000 0 1.008 8.608404 -3.519177 -2.717577 51 H 1.0000 0 1.008 10.605345 1.921559 -2.032208 52 H 1.0000 0 1.008 12.035790 -0.728711 -3.842407 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.456459758585 0.00000000 0.00000000 C 2 1 0 1.465006119713 123.33092111 0.00000000 C 3 2 1 1.567569472349 106.50135714 245.15596040 C 4 3 2 1.524434607080 111.01771573 308.67029797 C 5 4 3 1.563014620175 113.57929652 188.48970141 C 6 5 4 1.536312915932 108.74805898 61.08668352 C 6 5 4 1.535182315697 114.26738586 300.95198420 C 6 5 4 1.541215757167 107.68086253 177.55705385 C 9 6 5 1.523670820400 114.14815092 52.64210345 C 10 9 6 1.530921480675 111.31996847 302.95651708 C 11 10 9 1.536664071681 111.25256989 56.72962020 C 12 11 10 1.532392186548 110.56606927 72.67600470 C 2 1 3 1.445448342563 118.47948582 181.54438646 C 14 2 1 1.534978534582 115.57039968 345.45322170 C 15 14 2 1.552973676534 116.56564811 335.71563225 C 16 15 14 1.537635818706 116.15179717 12.90859138 C 17 16 15 1.539215759038 111.30296858 271.32735641 C 17 16 15 1.514170743922 113.38231999 149.74003587 C 19 17 16 1.331500065064 126.14715359 18.13265232 H 1 2 3 1.097558915746 112.77389294 1.07094267 H 1 2 3 1.103390076075 110.45559346 125.01273080 H 3 2 1 1.101692773313 109.41577782 129.82988965 H 3 2 1 1.094933333702 112.54927546 7.23729678 H 4 3 2 1.098598554797 109.26696446 72.49044159 H 4 3 2 1.097945690417 106.28209755 187.43980431 H 5 4 3 1.106555287133 106.74920748 302.11438028 H 7 6 5 1.099613177520 109.55567880 167.55311226 H 7 6 5 1.099275791464 112.41488434 286.36508147 H 7 6 5 1.102151314085 111.48343511 48.60694305 H 8 6 5 1.099791567522 108.91127344 172.43646426 H 8 6 5 1.096028318996 113.77749039 291.68954481 H 8 6 5 1.100162293205 111.83879291 54.58677405 H 9 6 5 1.101045982895 108.70245620 176.18302333 H 9 6 5 1.104115243187 108.31763592 291.36285272 H 10 9 6 1.100104072570 109.94494700 182.59179515 H 10 9 6 1.100971699485 110.58044622 66.33660660 H 11 10 9 1.103295585269 108.74710130 296.82960100 H 11 10 9 1.099038447350 110.29143213 179.49874660 H 13 12 11 1.100380187980 111.46228319 78.80934079 H 13 12 11 1.094698512554 110.80865820 321.27662758 H 13 12 11 1.100030578722 113.38345683 200.44917050 H 14 2 1 1.099065223143 109.22168755 217.55980612 H 15 14 2 1.097454261378 108.79758644 98.02872197 H 15 14 2 1.097234509181 107.73151821 211.46559331 H 16 15 14 1.098844310943 110.17966053 249.24034057 H 16 15 14 1.098596192499 107.15618122 133.86510449 H 18 17 16 1.097772805561 109.22252790 293.39564579 H 18 17 16 1.102856810202 112.17640400 52.54761622 H 18 17 16 1.099832982410 111.39350915 174.38418866 H 19 17 16 1.095960314201 114.82838641 193.65966267 H 20 19 17 1.092120506582 122.76769991 357.43259612 H 20 19 17 1.091026765466 120.42175980 176.14117847 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.752310068802 0.00000000 0.00000000 C 2 1 0 2.768460350777 123.33092111 0.00000000 C 3 2 1 2.962276998636 106.50135714 245.15596040 C 4 3 2 2.880763916452 111.01771573 308.67029797 C 5 4 3 2.953669575446 113.57929652 188.48970141 C 6 5 4 2.903210667117 108.74805898 61.08668352 C 6 5 4 2.901074142306 114.26738586 300.95198420 C 6 5 4 2.912475694329 107.68086253 177.55705385 C 9 6 5 2.879320568802 114.14815092 52.64210345 C 10 9 6 2.893022331013 111.31996847 302.95651708 C 11 10 9 2.903874255313 111.25256989 56.72962020 C 12 11 10 2.895801562336 110.56606927 72.67600470 C 2 1 3 2.731501508174 118.47948582 181.54438646 C 14 2 1 2.900689051807 115.57039968 345.45322170 C 15 14 2 2.934694941839 116.56564811 335.71563225 C 16 15 14 2.905710591063 116.15179717 12.90859138 C 17 16 15 2.908696245597 111.30296858 271.32735641 C 17 16 15 2.861368026009 113.38231999 149.74003587 C 19 17 16 2.516170470270 126.14715359 18.13265232 H 1 2 3 2.074085766604 112.77389294 1.07094267 H 1 2 3 2.085105062668 110.45559346 125.01273080 H 3 2 1 2.081897625281 109.41577782 129.82988965 H 3 2 1 2.069124135598 112.54927546 7.23729678 H 4 3 2 2.076050399687 109.26696446 72.49044159 H 4 3 2 2.074816664808 106.28209755 187.43980431 H 5 4 3 2.091086444723 106.74920748 302.11438028 H 7 6 5 2.077967758764 109.55567880 167.55311226 H 7 6 5 2.077330191517 112.41488434 286.36508147 H 7 6 5 2.082764141762 111.48343511 48.60694305 H 8 6 5 2.078304867013 108.91127344 172.43646426 H 8 6 5 2.071193357924 113.77749039 291.68954481 H 8 6 5 2.079005437024 111.83879291 54.58677405 H 9 6 5 2.080675368526 108.70245620 176.18302333 H 9 6 5 2.086475429911 108.31763592 291.36285272 H 10 9 6 2.078895415969 109.94494700 182.59179515 H 10 9 6 2.080534993225 110.58044622 66.33660660 H 11 10 9 2.084926500923 108.74710130 296.82960100 H 11 10 9 2.076881676141 110.29143213 179.49874660 H 13 12 11 2.079417198475 111.46228319 78.80934079 H 13 12 11 2.068680387939 110.80865820 321.27662758 H 13 12 11 2.078756532723 113.38345683 200.44917050 H 14 2 1 2.076932275058 109.22168755 217.55980612 H 15 14 2 2.073887998509 108.79758644 98.02872197 H 15 14 2 2.073472727039 107.73151821 211.46559331 H 16 15 14 2.076514811499 110.17966053 249.24034057 H 16 15 14 2.076045935591 107.15618122 133.86510449 H 18 17 16 2.074489959777 109.22252790 293.39564579 H 18 17 16 2.084097336212 112.17640400 52.54761622 H 18 17 16 2.078383129809 111.39350915 174.38418866 H 19 17 16 2.071064847487 114.82838641 193.65966267 H 20 19 17 2.063808662679 122.76769991 357.43259612 H 20 19 17 2.061741791509 120.42175980 176.14117847 --------------------- 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 ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 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 ... 1.0e-14 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 20381 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 47729 la=0 lb=0: 7011 shell pairs la=1 lb=0: 7801 shell pairs la=1 lb=1: 2194 shell pairs la=2 lb=0: 2076 shell pairs la=2 lb=1: 1141 shell pairs la=2 lb=2: 158 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= 1750.100548013100 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.371e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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-12 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 ... 553674 Total number of batches ... 8676 Average number of points per batch ... 63 Average number of grid points per atom ... 10447 -------------------- 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-12 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 ... 57694 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-12 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 ... 124783 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2354 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-12 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 ... 242596 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4577 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 116.6 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 .... tsopt_step1to3_image29 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1750.1005480131 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) .... 2.000e-06 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 .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 ------------------------------ 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 ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 152.996208513 EX = -112.122612146 EC = -5.124163191 EX+EC = -117.246775337 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 ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 41.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -780.2944809701409667 0.00e+00 1.88e-03 7.24e-02 1.60e-01 0.700 4.1 2 -780.4942684277414173 -2.00e-01 1.38e-03 4.77e-02 9.16e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.5925439614250081 -9.83e-02 6.93e-04 2.32e-02 4.30e-02 0.700 2.3 4 -780.6497458770452340 -5.72e-02 1.49e-03 5.30e-02 2.63e-02 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7706079583065275 -1.21e-01 1.26e-04 6.26e-03 2.94e-03 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7708415399372370 -2.34e-04 8.28e-05 3.84e-03 5.45e-04 4.1 7 -780.7708492243257297 -7.68e-06 3.73e-05 2.10e-03 5.42e-04 3.2 8 -780.7708755164273953 -2.63e-05 6.16e-06 2.75e-04 4.42e-05 3.2 9 -780.7708756867298234 -1.70e-07 2.74e-06 1.02e-04 3.14e-05 2.8 10 -780.7708758320352445 -1.45e-07 9.47e-07 4.45e-05 1.06e-05 2.6 11 -780.7708758358583054 -3.82e-09 3.88e-07 1.92e-05 9.67e-06 2.4 12 -780.7708758376113565 -1.75e-09 2.00e-07 1.40e-05 2.90e-06 2.2 13 -780.7708758368269173 7.84e-10 5.99e-08 2.82e-06 1.37e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 5.346 sec) Old exchange energy : -62.111522886 Eh New exchange energy : -62.111494518 Eh Exchange energy change after final integration : 0.000028368 Eh Total energy after final integration : -780.770847469 Eh **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77084746895923 Eh -21245.85488 eV Components: Nuclear Repulsion : 1750.10054801310048 Eh 47622.65700 eV Electronic Energy : -2530.87142384992740 Eh -68868.51265 eV One Electron Energy: -4509.25766357560315 Eh -122703.13913 eV Two Electron Energy: 1978.38623972567575 Eh 53834.62648 eV Virial components: Potential Energy : -1551.93474925247870 Eh -42230.29147 eV Kinetic Energy : 771.16390178351946 Eh 20984.43660 eV Virial Ratio : 2.01245772223417 DFT components: N(Alpha) : 75.999958020978 electrons N(Beta) : 75.999958020978 electrons N(Total) : 151.999916041955 electrons E(XC) : -58.009713432908 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.8444e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.8168e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.9897e-08 Tolerance : 1.0000e-09 Last DIIS Error ... 2.9395e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.3667e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.8915e-06 Tolerance : 2.0000e-06 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.803166 -293.9691 1 2.0000 -10.729534 -291.9655 2 2.0000 -10.723341 -291.7969 3 2.0000 -10.720797 -291.7277 4 2.0000 -10.719930 -291.7041 5 2.0000 -10.718593 -291.6677 6 2.0000 -10.706794 -291.3467 7 2.0000 -10.693850 -290.9945 8 2.0000 -10.691072 -290.9189 9 2.0000 -10.682731 -290.6919 10 2.0000 -10.680813 -290.6397 11 2.0000 -10.678136 -290.5669 12 2.0000 -10.677545 -290.5508 13 2.0000 -10.676232 -290.5150 14 2.0000 -10.673937 -290.4526 15 2.0000 -10.662371 -290.1379 16 2.0000 -10.659600 -290.0625 17 2.0000 -10.652592 -289.8718 18 2.0000 -10.648611 -289.7634 19 2.0000 -10.646821 -289.7147 20 2.0000 -1.141345 -31.0576 21 2.0000 -1.081264 -29.4227 22 2.0000 -1.047490 -28.5036 23 2.0000 -1.029311 -28.0090 24 2.0000 -0.989552 -26.9271 25 2.0000 -0.984233 -26.7823 26 2.0000 -0.956622 -26.0310 27 2.0000 -0.943458 -25.6728 28 2.0000 -0.919721 -25.0269 29 2.0000 -0.910990 -24.7893 30 2.0000 -0.877142 -23.8683 31 2.0000 -0.871442 -23.7131 32 2.0000 -0.857824 -23.3426 33 2.0000 -0.833631 -22.6843 34 2.0000 -0.821167 -22.3451 35 2.0000 -0.783202 -21.3120 36 2.0000 -0.761804 -20.7297 37 2.0000 -0.747196 -20.3322 38 2.0000 -0.726305 -19.7638 39 2.0000 -0.711907 -19.3720 40 2.0000 -0.710148 -19.3241 41 2.0000 -0.694956 -18.9107 42 2.0000 -0.682275 -18.5656 43 2.0000 -0.673427 -18.3249 44 2.0000 -0.657508 -17.8917 45 2.0000 -0.656727 -17.8705 46 2.0000 -0.642989 -17.4966 47 2.0000 -0.639731 -17.4080 48 2.0000 -0.630954 -17.1691 49 2.0000 -0.626017 -17.0348 50 2.0000 -0.608758 -16.5652 51 2.0000 -0.606216 -16.4960 52 2.0000 -0.603353 -16.4181 53 2.0000 -0.590272 -16.0621 54 2.0000 -0.588335 -16.0094 55 2.0000 -0.583500 -15.8778 56 2.0000 -0.577727 -15.7208 57 2.0000 -0.575312 -15.6550 58 2.0000 -0.570187 -15.5156 59 2.0000 -0.567297 -15.4369 60 2.0000 -0.554818 -15.0974 61 2.0000 -0.548067 -14.9137 62 2.0000 -0.546061 -14.8591 63 2.0000 -0.540865 -14.7177 64 2.0000 -0.532436 -14.4883 65 2.0000 -0.524583 -14.2746 66 2.0000 -0.518278 -14.1031 67 2.0000 -0.517897 -14.0927 68 2.0000 -0.510978 -13.9044 69 2.0000 -0.509072 -13.8525 70 2.0000 -0.503044 -13.6885 71 2.0000 -0.501234 -13.6393 72 2.0000 -0.482971 -13.1423 73 2.0000 -0.469899 -12.7866 74 2.0000 -0.464933 -12.6515 75 2.0000 -0.435076 -11.8390 76 0.0000 -0.222933 -6.0663 77 0.0000 -0.066573 -1.8115 78 0.0000 -0.052980 -1.4417 79 0.0000 -0.035649 -0.9701 80 0.0000 -0.027295 -0.7427 81 0.0000 -0.024227 -0.6593 82 0.0000 -0.021886 -0.5955 83 0.0000 -0.003892 -0.1059 84 0.0000 -0.001868 -0.0508 85 0.0000 0.009218 0.2508 86 0.0000 0.009879 0.2688 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.161319 1 C : -0.187309 2 C : 0.117821 3 C : -0.011321 4 C : -0.034905 5 C : -0.331990 6 C : 0.001535 7 C : 0.003414 8 C : 0.020374 9 C : 0.002129 10 C : 0.033390 11 C : -0.362814 12 C : 0.005901 13 C : -0.073906 14 C : 0.048714 15 C : 0.070655 16 C : -0.445617 17 C : 0.034094 18 C : -0.021662 19 C : -0.046907 20 H : 0.069561 21 H : 0.095389 22 H : 0.088201 23 H : 0.077836 24 H : 0.070493 25 H : 0.085525 26 H : 0.017900 27 H : 0.061923 28 H : 0.053203 29 H : 0.046537 30 H : 0.062287 31 H : 0.036742 32 H : 0.045156 33 H : 0.054981 34 H : 0.031819 35 H : 0.066406 36 H : 0.041428 37 H : 0.038253 38 H : 0.056290 39 H : 0.057795 40 H : 0.079315 41 H : 0.053587 42 H : 0.073623 43 H : 0.061321 44 H : 0.074255 45 H : 0.067296 46 H : 0.061888 47 H : 0.083097 48 H : 0.045752 49 H : 0.061290 50 H : 0.048433 51 H : 0.067735 52 H : 0.081767 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.954832 s : 2.954832 pz : 0.966240 p : 2.854648 px : 0.904575 py : 0.983833 dz2 : 0.003206 d : 0.029201 dxz : 0.008837 dyz : 0.006199 dx2y2 : 0.006969 dxy : 0.003990 1 C s : 3.288300 s : 3.288300 pz : 0.905977 p : 2.852641 px : 0.797984 py : 1.148680 dz2 : 0.008915 d : 0.046367 dxz : 0.005278 dyz : 0.010350 dx2y2 : 0.010931 dxy : 0.010893 2 C s : 2.955785 s : 2.955785 pz : 1.013718 p : 2.896017 px : 0.950731 py : 0.931569 dz2 : 0.007713 d : 0.030376 dxz : 0.004324 dyz : 0.004225 dx2y2 : 0.005355 dxy : 0.008760 3 C s : 3.040387 s : 3.040387 pz : 1.041593 p : 2.938617 px : 0.896150 py : 1.000874 dz2 : 0.008595 d : 0.032317 dxz : 0.004158 dyz : 0.005411 dx2y2 : 0.007463 dxy : 0.006690 4 C s : 3.055403 s : 3.055403 pz : 0.982761 p : 2.942594 px : 1.002561 py : 0.957273 dz2 : 0.010053 d : 0.036907 dxz : 0.004545 dyz : 0.004751 dx2y2 : 0.008411 dxy : 0.009148 5 C s : 3.241435 s : 3.241435 pz : 1.058225 p : 3.044272 px : 0.956687 py : 1.029360 dz2 : 0.010629 d : 0.046283 dxz : 0.008283 dyz : 0.009334 dx2y2 : 0.010779 dxy : 0.007259 6 C s : 3.031605 s : 3.031605 pz : 0.971012 p : 2.941341 px : 1.003676 py : 0.966653 dz2 : 0.007447 d : 0.025519 dxz : 0.003248 dyz : 0.003882 dx2y2 : 0.007914 dxy : 0.003028 7 C s : 3.010599 s : 3.010599 pz : 0.924098 p : 2.960602 px : 1.030582 py : 1.005922 dz2 : 0.006026 d : 0.025386 dxz : 0.003478 dyz : 0.006962 dx2y2 : 0.006841 dxy : 0.002078 8 C s : 3.030566 s : 3.030566 pz : 0.995278 p : 2.916748 px : 1.003246 py : 0.918224 dz2 : 0.009765 d : 0.032311 dxz : 0.002512 dyz : 0.005051 dx2y2 : 0.008788 dxy : 0.006196 9 C s : 2.997911 s : 2.997911 pz : 1.021570 p : 2.966864 px : 0.929552 py : 1.015742 dz2 : 0.009250 d : 0.033097 dxz : 0.004697 dyz : 0.004194 dx2y2 : 0.008606 dxy : 0.006350 10 C s : 3.022046 s : 3.022046 pz : 0.992026 p : 2.912310 px : 1.004659 py : 0.915624 dz2 : 0.008733 d : 0.032254 dxz : 0.004655 dyz : 0.003997 dx2y2 : 0.006709 dxy : 0.008161 11 C s : 3.285232 s : 3.285232 pz : 1.090802 p : 3.032741 px : 0.862663 py : 1.079276 dz2 : 0.011256 d : 0.044841 dxz : 0.008318 dyz : 0.008987 dx2y2 : 0.008285 dxy : 0.007995 12 C s : 2.990724 s : 2.990724 pz : 0.907146 p : 2.978850 px : 1.053333 py : 1.018370 dz2 : 0.006521 d : 0.024525 dxz : 0.004120 dyz : 0.005078 dx2y2 : 0.004283 dxy : 0.004522 13 C s : 3.092307 s : 3.092307 pz : 1.032052 p : 2.945635 px : 0.966760 py : 0.946823 dz2 : 0.008132 d : 0.035965 dxz : 0.004936 dyz : 0.006166 dx2y2 : 0.009428 dxy : 0.007303 14 C s : 2.962588 s : 2.962588 pz : 1.045856 p : 2.958307 px : 0.923990 py : 0.988462 dz2 : 0.004560 d : 0.030390 dxz : 0.005251 dyz : 0.007450 dx2y2 : 0.005754 dxy : 0.007376 15 C s : 2.964146 s : 2.964146 pz : 1.032900 p : 2.935149 px : 0.989424 py : 0.912826 dz2 : 0.004694 d : 0.030049 dxz : 0.006898 dyz : 0.005655 dx2y2 : 0.007563 dxy : 0.005241 16 C s : 3.289237 s : 3.289237 pz : 1.063054 p : 3.108914 px : 0.951622 py : 1.094237 dz2 : 0.009106 d : 0.047467 dxz : 0.010571 dyz : 0.009781 dx2y2 : 0.010207 dxy : 0.007802 17 C s : 3.005184 s : 3.005184 pz : 0.908242 p : 2.935650 px : 1.028851 py : 0.998557 dz2 : 0.004862 d : 0.025073 dxz : 0.007422 dyz : 0.003786 dx2y2 : 0.007149 dxy : 0.001854 18 C s : 3.135092 s : 3.135092 pz : 0.976041 p : 2.854411 px : 0.925783 py : 0.952586 dz2 : 0.003886 d : 0.032159 dxz : 0.006582 dyz : 0.004666 dx2y2 : 0.010774 dxy : 0.006250 19 C s : 3.137339 s : 3.137339 pz : 0.955153 p : 2.884221 px : 0.964926 py : 0.964141 dz2 : 0.002153 d : 0.025347 dxz : 0.004628 dyz : 0.003941 dx2y2 : 0.008614 dxy : 0.006012 20 H s : 0.909359 s : 0.909359 pz : 0.004233 p : 0.021080 px : 0.002696 py : 0.014152 21 H s : 0.882031 s : 0.882031 pz : 0.011174 p : 0.022580 px : 0.003734 py : 0.007673 22 H s : 0.889306 s : 0.889306 pz : 0.015532 p : 0.022492 px : 0.003523 py : 0.003438 23 H s : 0.900784 s : 0.900784 pz : 0.004384 p : 0.021380 px : 0.004077 py : 0.012919 24 H s : 0.908077 s : 0.908077 pz : 0.014581 p : 0.021430 px : 0.003034 py : 0.003814 25 H s : 0.892786 s : 0.892786 pz : 0.006097 p : 0.021689 px : 0.006982 py : 0.008610 26 H s : 0.963143 s : 0.963143 pz : 0.014120 p : 0.018957 px : 0.002330 py : 0.002507 27 H s : 0.916022 s : 0.916022 pz : 0.003810 p : 0.022055 px : 0.013774 py : 0.004470 28 H s : 0.924930 s : 0.924930 pz : 0.004877 p : 0.021867 px : 0.004233 py : 0.012757 29 H s : 0.931851 s : 0.931851 pz : 0.013032 p : 0.021612 px : 0.004804 py : 0.003776 30 H s : 0.915715 s : 0.915715 pz : 0.003272 p : 0.021998 px : 0.014550 py : 0.004175 31 H s : 0.941025 s : 0.941025 pz : 0.007549 p : 0.022233 px : 0.005608 py : 0.009076 32 H s : 0.932963 s : 0.932963 pz : 0.004550 p : 0.021880 px : 0.004940 py : 0.012390 33 H s : 0.924273 s : 0.924273 pz : 0.004136 p : 0.020745 px : 0.013472 py : 0.003137 34 H s : 0.947534 s : 0.947534 pz : 0.014088 p : 0.020646 px : 0.003703 py : 0.002856 35 H s : 0.912372 s : 0.912372 pz : 0.005387 p : 0.021222 px : 0.003801 py : 0.012034 36 H s : 0.937275 s : 0.937275 pz : 0.013919 p : 0.021297 px : 0.003424 py : 0.003954 37 H s : 0.941157 s : 0.941157 pz : 0.014096 p : 0.020590 px : 0.003188 py : 0.003306 38 H s : 0.922967 s : 0.922967 pz : 0.005497 p : 0.020743 px : 0.006328 py : 0.008918 39 H s : 0.919899 s : 0.919899 pz : 0.004557 p : 0.022306 px : 0.011476 py : 0.006272 40 H s : 0.897736 s : 0.897736 pz : 0.005059 p : 0.022949 px : 0.010540 py : 0.007349 41 H s : 0.924510 s : 0.924510 pz : 0.005054 p : 0.021903 px : 0.004161 py : 0.012688 42 H s : 0.905750 s : 0.905750 pz : 0.014963 p : 0.020628 px : 0.003109 py : 0.002556 43 H s : 0.916607 s : 0.916607 pz : 0.011250 p : 0.022072 px : 0.004107 py : 0.006715 44 H s : 0.904170 s : 0.904170 pz : 0.010161 p : 0.021575 px : 0.002903 py : 0.008511 45 H s : 0.911470 s : 0.911470 pz : 0.009989 p : 0.021234 px : 0.007107 py : 0.004138 46 H s : 0.916593 s : 0.916593 pz : 0.011398 p : 0.021518 px : 0.004601 py : 0.005519 47 H s : 0.894786 s : 0.894786 pz : 0.004768 p : 0.022116 px : 0.012744 py : 0.004604 48 H s : 0.932461 s : 0.932461 pz : 0.008669 p : 0.021788 px : 0.008596 py : 0.004522 49 H s : 0.916829 s : 0.916829 pz : 0.003324 p : 0.021881 px : 0.004156 py : 0.014400 50 H s : 0.929987 s : 0.929987 pz : 0.004511 p : 0.021580 px : 0.003012 py : 0.014057 51 H s : 0.909300 s : 0.909300 pz : 0.004860 p : 0.022965 px : 0.003693 py : 0.014413 52 H s : 0.895262 s : 0.895262 pz : 0.007559 p : 0.022972 px : 0.010568 py : 0.004844 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.019203 1 C : 0.237866 2 C : -0.022997 3 C : 0.003439 4 C : -0.028551 5 C : -0.051350 6 C : -0.046060 7 C : -0.052604 8 C : -0.026089 9 C : -0.033375 10 C : -0.022358 11 C : 0.006453 12 C : -0.054576 13 C : -0.032325 14 C : -0.029561 15 C : -0.023615 16 C : -0.032123 17 C : -0.044646 18 C : -0.034972 19 C : -0.028576 20 H : 0.048017 21 H : 0.074504 22 H : 0.068645 23 H : 0.052400 24 H : 0.036032 25 H : 0.053777 26 H : 0.027892 27 H : 0.040605 28 H : 0.027887 29 H : 0.028600 30 H : 0.042839 31 H : 0.023977 32 H : 0.028325 33 H : 0.038590 34 H : 0.028831 35 H : 0.046317 36 H : 0.028140 37 H : 0.031464 38 H : 0.035553 39 H : 0.033350 40 H : 0.044198 41 H : 0.030182 42 H : 0.057168 43 H : 0.038236 44 H : 0.051818 45 H : 0.044192 46 H : 0.041359 47 H : 0.049904 48 H : 0.024820 49 H : 0.037516 50 H : 0.037345 51 H : 0.035055 52 H : 0.047688 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.836795 s : 2.836795 pz : 1.031036 p : 3.099926 px : 1.000938 py : 1.067952 dz2 : 0.008233 d : 0.082482 dxz : 0.025692 dyz : 0.017808 dx2y2 : 0.020305 dxy : 0.010444 1 C s : 2.911011 s : 2.911011 pz : 0.847814 p : 2.742030 px : 0.791102 py : 1.103115 dz2 : 0.018363 d : 0.109093 dxz : 0.013875 dyz : 0.023773 dx2y2 : 0.026778 dxy : 0.026304 2 C s : 2.830637 s : 2.830637 pz : 1.059838 p : 3.108889 px : 1.017995 py : 1.031057 dz2 : 0.022152 d : 0.083472 dxz : 0.010468 dyz : 0.011225 dx2y2 : 0.016134 dxy : 0.023492 3 C s : 2.837609 s : 2.837609 pz : 1.074733 p : 3.075157 px : 0.946878 py : 1.053546 dz2 : 0.022454 d : 0.083794 dxz : 0.010099 dyz : 0.012621 dx2y2 : 0.020734 dxy : 0.017886 4 C s : 2.842938 s : 2.842938 pz : 1.045283 p : 3.085915 px : 1.035105 py : 1.005526 dz2 : 0.027658 d : 0.099698 dxz : 0.011239 dyz : 0.012286 dx2y2 : 0.023271 dxy : 0.025243 5 C s : 2.845852 s : 2.845852 pz : 1.051523 p : 3.092264 px : 0.995757 py : 1.044984 dz2 : 0.026580 d : 0.113233 dxz : 0.018838 dyz : 0.021366 dx2y2 : 0.029009 dxy : 0.017440 6 C s : 2.841048 s : 2.841048 pz : 1.039108 p : 3.134878 px : 1.057463 py : 1.038308 dz2 : 0.019325 d : 0.070134 dxz : 0.009483 dyz : 0.011600 dx2y2 : 0.020712 dxy : 0.009013 7 C s : 2.835663 s : 2.835663 pz : 1.013294 p : 3.146889 px : 1.072896 py : 1.060700 dz2 : 0.018020 d : 0.070051 dxz : 0.009626 dyz : 0.018628 dx2y2 : 0.018212 dxy : 0.005565 8 C s : 2.836671 s : 2.836671 pz : 1.049831 p : 3.102641 px : 1.048347 py : 1.004463 dz2 : 0.026079 d : 0.086777 dxz : 0.006451 dyz : 0.013215 dx2y2 : 0.024142 dxy : 0.016891 9 C s : 2.829083 s : 2.829083 pz : 1.064614 p : 3.117960 px : 1.003068 py : 1.050278 dz2 : 0.024272 d : 0.086332 dxz : 0.011071 dyz : 0.010709 dx2y2 : 0.023182 dxy : 0.017099 10 C s : 2.836713 s : 2.836713 pz : 1.053401 p : 3.098919 px : 1.040141 py : 1.005377 dz2 : 0.023618 d : 0.086725 dxz : 0.010991 dyz : 0.011386 dx2y2 : 0.019729 dxy : 0.021001 11 C s : 2.868554 s : 2.868554 pz : 1.048843 p : 3.017134 px : 0.902840 py : 1.065451 dz2 : 0.028039 d : 0.107860 dxz : 0.018410 dyz : 0.019429 dx2y2 : 0.021455 dxy : 0.020526 12 C s : 2.831775 s : 2.831775 pz : 1.005728 p : 3.153444 px : 1.078064 py : 1.069651 dz2 : 0.020637 d : 0.069357 dxz : 0.010941 dyz : 0.014262 dx2y2 : 0.011636 dxy : 0.011881 13 C s : 2.843552 s : 2.843552 pz : 1.051892 p : 3.092305 px : 1.011500 py : 1.028913 dz2 : 0.023444 d : 0.096468 dxz : 0.011758 dyz : 0.015165 dx2y2 : 0.025712 dxy : 0.020389 14 C s : 2.829831 s : 2.829831 pz : 1.085376 p : 3.118488 px : 1.004421 py : 1.028691 dz2 : 0.012244 d : 0.081242 dxz : 0.011430 dyz : 0.020750 dx2y2 : 0.015235 dxy : 0.021583 15 C s : 2.834255 s : 2.834255 pz : 1.079706 p : 3.107916 px : 1.019387 py : 1.008822 dz2 : 0.012950 d : 0.081445 dxz : 0.017490 dyz : 0.014743 dx2y2 : 0.022871 dxy : 0.013390 16 C s : 2.853552 s : 2.853552 pz : 1.049993 p : 3.065095 px : 0.972653 py : 1.042449 dz2 : 0.021272 d : 0.113477 dxz : 0.026310 dyz : 0.022006 dx2y2 : 0.026504 dxy : 0.017386 17 C s : 2.842845 s : 2.842845 pz : 1.002684 p : 3.131895 px : 1.072452 py : 1.056759 dz2 : 0.014302 d : 0.069906 dxz : 0.020145 dyz : 0.011550 dx2y2 : 0.019182 dxy : 0.004727 18 C s : 2.874371 s : 2.874371 pz : 0.982501 p : 3.073433 px : 1.030750 py : 1.060182 dz2 : 0.009652 d : 0.087168 dxz : 0.017594 dyz : 0.011571 dx2y2 : 0.029437 dxy : 0.018914 19 C s : 2.883856 s : 2.883856 pz : 0.983069 p : 3.076137 px : 1.039997 py : 1.053072 dz2 : 0.005453 d : 0.068582 dxz : 0.012578 dyz : 0.009527 dx2y2 : 0.023301 dxy : 0.017723 20 H s : 0.884995 s : 0.884995 pz : 0.014379 p : 0.066988 px : 0.012090 py : 0.040518 21 H s : 0.856353 s : 0.856353 pz : 0.032090 p : 0.069143 px : 0.014408 py : 0.022645 22 H s : 0.863809 s : 0.863809 pz : 0.043278 p : 0.067546 px : 0.013323 py : 0.010945 23 H s : 0.880409 s : 0.880409 pz : 0.014450 p : 0.067192 px : 0.015769 py : 0.036973 24 H s : 0.895749 s : 0.895749 pz : 0.042002 p : 0.068219 px : 0.012033 py : 0.014184 25 H s : 0.877982 s : 0.877982 pz : 0.018758 p : 0.068241 px : 0.021978 py : 0.027505 26 H s : 0.905016 s : 0.905016 pz : 0.041156 p : 0.067092 px : 0.013460 py : 0.012476 27 H s : 0.894421 s : 0.894421 pz : 0.011763 p : 0.064974 px : 0.039490 py : 0.013721 28 H s : 0.906928 s : 0.906928 pz : 0.014970 p : 0.065186 px : 0.012951 py : 0.037265 29 H s : 0.907231 s : 0.907231 pz : 0.037781 p : 0.064169 px : 0.014581 py : 0.011806 30 H s : 0.892035 s : 0.892035 pz : 0.011993 p : 0.065126 px : 0.040993 py : 0.012140 31 H s : 0.909095 s : 0.909095 pz : 0.024427 p : 0.066929 px : 0.016577 py : 0.025924 32 H s : 0.906731 s : 0.906731 pz : 0.015775 p : 0.064944 px : 0.014537 py : 0.034633 33 H s : 0.895963 s : 0.895963 pz : 0.013130 p : 0.065447 px : 0.038997 py : 0.013320 34 H s : 0.906330 s : 0.906330 pz : 0.040153 p : 0.064839 px : 0.012425 py : 0.012261 35 H s : 0.887816 s : 0.887816 pz : 0.016382 p : 0.065867 px : 0.014104 py : 0.035381 36 H s : 0.905662 s : 0.905662 pz : 0.039571 p : 0.066198 px : 0.013241 py : 0.013386 37 H s : 0.903678 s : 0.903678 pz : 0.040181 p : 0.064858 px : 0.012969 py : 0.011709 38 H s : 0.897912 s : 0.897912 pz : 0.016643 p : 0.066535 px : 0.022266 py : 0.027626 39 H s : 0.899409 s : 0.899409 pz : 0.015682 p : 0.067241 px : 0.033069 py : 0.018490 40 H s : 0.887022 s : 0.887022 pz : 0.017321 p : 0.068780 px : 0.030037 py : 0.021422 41 H s : 0.903323 s : 0.903323 pz : 0.017303 p : 0.066495 px : 0.013134 py : 0.036058 42 H s : 0.872505 s : 0.872505 pz : 0.042805 p : 0.070327 px : 0.015200 py : 0.012322 43 H s : 0.893082 s : 0.893082 pz : 0.032459 p : 0.068683 px : 0.015232 py : 0.020992 44 H s : 0.881060 s : 0.881060 pz : 0.028844 p : 0.067123 px : 0.012274 py : 0.026005 45 H s : 0.889009 s : 0.889009 pz : 0.028865 p : 0.066799 px : 0.022938 py : 0.014995 46 H s : 0.890883 s : 0.890883 pz : 0.032751 p : 0.067758 px : 0.015964 py : 0.019043 47 H s : 0.884318 s : 0.884318 pz : 0.015968 p : 0.065778 px : 0.035809 py : 0.014001 48 H s : 0.910366 s : 0.910366 pz : 0.026296 p : 0.064814 px : 0.025100 py : 0.013419 49 H s : 0.897318 s : 0.897318 pz : 0.011860 p : 0.065166 px : 0.012265 py : 0.041041 50 H s : 0.895359 s : 0.895359 pz : 0.016393 p : 0.067295 px : 0.011547 py : 0.039356 51 H s : 0.896903 s : 0.896903 pz : 0.016070 p : 0.068041 px : 0.011476 py : 0.040495 52 H s : 0.884542 s : 0.884542 pz : 0.022904 p : 0.067770 px : 0.029702 py : 0.015165 ***************************** * 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 5.8387 6.0000 0.1613 3.7955 3.7955 -0.0000 1 C 6.1873 6.0000 -0.1873 3.8823 3.8823 -0.0000 2 C 5.8822 6.0000 0.1178 3.9678 3.9678 -0.0000 3 C 6.0113 6.0000 -0.0113 4.0030 4.0030 -0.0000 4 C 6.0349 6.0000 -0.0349 3.8523 3.8523 0.0000 5 C 6.3320 6.0000 -0.3320 4.0741 4.0741 0.0000 6 C 5.9985 6.0000 0.0015 3.9085 3.9085 0.0000 7 C 5.9966 6.0000 0.0034 3.8967 3.8967 0.0000 8 C 5.9796 6.0000 0.0204 3.9667 3.9667 -0.0000 9 C 5.9979 6.0000 0.0021 4.0475 4.0475 0.0000 10 C 5.9666 6.0000 0.0334 3.9735 3.9735 -0.0000 11 C 6.3628 6.0000 -0.3628 3.9702 3.9702 0.0000 12 C 5.9941 6.0000 0.0059 3.8828 3.8828 0.0000 13 C 6.0739 6.0000 -0.0739 3.8289 3.8289 0.0000 14 C 5.9513 6.0000 0.0487 4.0108 4.0108 0.0000 15 C 5.9293 6.0000 0.0707 3.9294 3.9294 0.0000 16 C 6.4456 6.0000 -0.4456 4.0367 4.0367 0.0000 17 C 5.9659 6.0000 0.0341 3.8294 3.8294 -0.0000 18 C 6.0217 6.0000 -0.0217 3.9715 3.9715 0.0000 19 C 6.0469 6.0000 -0.0469 3.9826 3.9826 -0.0000 20 H 0.9304 1.0000 0.0696 0.9976 0.9976 0.0000 21 H 0.9046 1.0000 0.0954 1.0022 1.0022 -0.0000 22 H 0.9118 1.0000 0.0882 0.9808 0.9808 -0.0000 23 H 0.9222 1.0000 0.0778 0.9834 0.9834 -0.0000 24 H 0.9295 1.0000 0.0705 0.9844 0.9844 -0.0000 25 H 0.9145 1.0000 0.0855 0.9860 0.9860 -0.0000 26 H 0.9821 1.0000 0.0179 0.9911 0.9911 0.0000 27 H 0.9381 1.0000 0.0619 0.9908 0.9908 0.0000 28 H 0.9468 1.0000 0.0532 0.9866 0.9866 0.0000 29 H 0.9535 1.0000 0.0465 0.9879 0.9879 0.0000 30 H 0.9377 1.0000 0.0623 0.9914 0.9914 0.0000 31 H 0.9633 1.0000 0.0367 0.9970 0.9970 0.0000 32 H 0.9548 1.0000 0.0452 0.9908 0.9908 0.0000 33 H 0.9450 1.0000 0.0550 0.9815 0.9815 0.0000 34 H 0.9682 1.0000 0.0318 0.9825 0.9825 -0.0000 35 H 0.9336 1.0000 0.0664 0.9739 0.9739 0.0000 36 H 0.9586 1.0000 0.0414 0.9863 0.9863 0.0000 37 H 0.9617 1.0000 0.0383 0.9836 0.9836 0.0000 38 H 0.9437 1.0000 0.0563 0.9807 0.9807 -0.0000 39 H 0.9422 1.0000 0.0578 1.0018 1.0018 0.0000 40 H 0.9207 1.0000 0.0793 1.0025 1.0025 -0.0000 41 H 0.9464 1.0000 0.0536 0.9950 0.9950 0.0000 42 H 0.9264 1.0000 0.0736 0.9864 0.9864 0.0000 43 H 0.9387 1.0000 0.0613 0.9885 0.9885 0.0000 44 H 0.9257 1.0000 0.0743 0.9751 0.9751 0.0000 45 H 0.9327 1.0000 0.0673 0.9816 0.9816 0.0000 46 H 0.9381 1.0000 0.0619 0.9840 0.9840 0.0000 47 H 0.9169 1.0000 0.0831 0.9946 0.9946 -0.0000 48 H 0.9542 1.0000 0.0458 0.9865 0.9865 0.0000 49 H 0.9387 1.0000 0.0613 0.9926 0.9926 -0.0000 50 H 0.9516 1.0000 0.0484 0.9836 0.9836 -0.0000 51 H 0.9323 1.0000 0.0677 0.9799 0.9799 -0.0000 52 H 0.9182 1.0000 0.0818 0.9716 0.9716 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.1377 B( 0-C , 16-C ) : 0.9206 B( 0-C , 20-H ) : 0.9288 B( 0-C , 21-H ) : 0.8805 B( 1-C , 2-C ) : 1.1223 B( 1-C , 13-C ) : 1.0923 B( 2-C , 3-C ) : 1.0229 B( 2-C , 22-H ) : 0.8912 B( 2-C , 23-H ) : 0.9264 B( 3-C , 4-C ) : 1.0419 B( 3-C , 24-H ) : 0.9284 B( 3-C , 25-H ) : 0.9258 B( 4-C , 5-C ) : 0.9579 B( 4-C , 11-C ) : 0.9586 B( 4-C , 26-H ) : 0.9088 B( 5-C , 6-C ) : 1.0328 B( 5-C , 7-C ) : 1.0219 B( 5-C , 8-C ) : 1.0126 B( 6-C , 27-H ) : 0.9599 B( 6-C , 28-H ) : 0.9632 B( 6-C , 29-H ) : 0.9649 B( 7-C , 30-H ) : 0.9600 B( 7-C , 31-H ) : 0.9630 B( 7-C , 32-H ) : 0.9641 B( 8-C , 9-C ) : 1.0810 B( 8-C , 33-H ) : 0.9402 B( 8-C , 34-H ) : 0.9382 B( 9-C , 10-C ) : 1.0726 B( 9-C , 35-H ) : 0.9299 B( 9-C , 36-H ) : 0.9384 B( 10-C , 11-C ) : 1.0196 B( 10-C , 37-H ) : 0.9332 B( 10-C , 38-H ) : 0.9311 B( 11-C , 12-C ) : 1.0054 B( 11-C , 13-C ) : 0.8488 B( 12-C , 39-H ) : 0.9470 B( 12-C , 40-H ) : 0.9523 B( 12-C , 41-H ) : 0.9538 B( 13-C , 14-C ) : 1.0271 B( 13-C , 42-H ) : 0.8831 B( 14-C , 15-C ) : 1.0801 B( 14-C , 43-H ) : 0.9292 B( 14-C , 44-H ) : 0.9273 B( 15-C , 16-C ) : 0.9979 B( 15-C , 45-H ) : 0.9324 B( 15-C , 46-H ) : 0.9291 B( 16-C , 17-C ) : 0.9907 B( 16-C , 18-C ) : 0.9743 B( 17-C , 47-H ) : 0.9583 B( 17-C , 48-H ) : 0.9521 B( 17-C , 49-H ) : 0.9662 B( 18-C , 19-C ) : 2.0297 B( 18-C , 50-H ) : 0.9571 B( 19-C , 51-H ) : 0.9461 B( 19-C , 52-H ) : 0.9435 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 41 sec Total time .... 41.890 sec Sum of individual times .... 41.653 sec ( 99.4%) SCF preparation .... 0.363 sec ( 0.9%) Fock matrix formation .... 40.370 sec ( 96.4%) Startup .... 0.030 sec ( 0.1% of F) Split-RI-J .... 1.793 sec ( 4.4% of F) Chain of spheres X .... 28.394 sec ( 70.3% of F) XC integration .... 10.002 sec ( 24.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.315 sec ( 13.2% of XC) Density eval. .... 3.168 sec ( 31.7% of XC) XC-Functional eval. .... 0.248 sec ( 2.5% of XC) XC-Potential eval. .... 2.791 sec ( 27.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.089 sec ( 0.2%) Total Energy calculation .... 0.064 sec ( 0.2%) Population analysis .... 0.041 sec ( 0.1%) Orbital Transformation .... 0.080 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.339 sec ( 0.8%) SOSCF solution .... 0.307 sec ( 0.7%) Finished LeanSCF after 41.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2383, -0.0168, 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: 35.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770847468959 ------------------------- -------------------- ************************************************************ * 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 ( 0.5 sec) COSX-gradient ... done ( 18.7 sec) XC gradient ... done ( 3.8 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000381344 0.000547032 -0.000392704 2 C : -0.000278463 0.000222904 0.000478181 3 C : 0.000049193 -0.001210552 -0.000715899 4 C : 0.000734773 0.000582907 -0.000256653 5 C : 0.000351493 -0.000008252 -0.000523954 6 C : -0.000197815 -0.000080851 0.000251370 7 C : -0.000123628 -0.000262878 -0.001213258 8 C : -0.000022577 -0.000193638 0.000056899 9 C : -0.000105733 0.000270230 -0.000133632 10 C : 0.000113310 -0.000628009 -0.000054346 11 C : 0.000592314 0.000467706 -0.000263145 12 C : -0.000305288 0.000022704 -0.000208149 13 C : -0.000614955 0.000267555 0.000952369 14 C : -0.000431215 -0.000473489 0.000621230 15 C : 0.000467788 0.000259345 0.000202305 16 C : -0.000242543 -0.000385093 0.000290331 17 C : -0.000017029 -0.000062861 -0.000110972 18 C : 0.000454366 -0.000321240 0.000164354 19 C : -0.000430273 -0.000171868 -0.000114962 20 C : 0.000137242 0.000141476 0.000065876 21 H : -0.000057993 -0.000508973 0.000181008 22 H : -0.000172073 -0.000249357 0.000199454 23 H : -0.000019639 0.000065246 0.000352701 24 H : -0.000220876 0.000684259 0.000485616 25 H : -0.000088176 -0.000033025 0.000072400 26 H : -0.000451777 -0.000387496 0.000161911 27 H : -0.000039419 0.000059263 0.000170514 28 H : -0.000093535 0.000038668 0.000071664 29 H : -0.000175603 0.000130657 0.000098484 30 H : 0.000319542 0.000069278 0.000608861 31 H : -0.000059467 0.000025338 -0.000039145 32 H : 0.000128058 -0.000015766 0.000024779 33 H : -0.000099475 0.000018857 0.000087284 34 H : -0.000090266 0.000025916 -0.000053356 35 H : -0.000014214 0.000030823 0.000009489 36 H : -0.000174594 0.000468609 0.000073721 37 H : -0.000089041 0.000045850 -0.000080626 38 H : -0.000060948 -0.000040725 -0.000049568 39 H : -0.000212256 -0.000384059 0.000261578 40 H : 0.000754998 0.000129747 -0.000252114 41 H : 0.000147898 0.000127266 0.000035910 42 H : -0.000030088 -0.000465952 -0.000237655 43 H : 0.000253479 0.000047307 -0.000438214 44 H : -0.000211536 0.000193617 -0.000009903 45 H : 0.000076518 -0.000148950 0.000083437 46 H : 0.000037798 0.000086464 -0.000233101 47 H : -0.000044821 0.000143113 -0.000529434 48 H : -0.000093092 0.000084829 -0.000185879 49 H : 0.000216307 0.000064162 -0.000063374 50 H : 0.000049893 0.000515504 0.000015240 51 H : -0.000231107 0.000229493 -0.000326229 52 H : 0.000174483 -0.000067862 0.000386757 53 H : 0.000058719 0.000034770 0.000022550 Difference to translation invariance: : 0.0000000001 -0.0000000001 -0.0000000001 Difference to rotation invariance: : -0.0005545941 -0.0000801955 -0.0003375651 Norm of the Cartesian gradient ... 0.0040042191 RMS gradient ... 0.0003175552 MAX gradient ... 0.0012132578 ------- TIMINGS ------- Total SCF gradient time .... 23.031 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.6%) RI-J Coulomb gradient .... 0.468 sec ( 2.0%) COSX gradient .... 18.672 sec ( 81.1%) XC gradient .... 3.762 sec ( 16.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 112.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2383, -0.0168, 0.0072) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 6.4 sec) => RI-J response operators ... done ( 1.3 sec) => Chain of spheres derivative integrals ... done ( 45.1 sec) => Chain of spheres response operator ... done ( 84.0 sec) => XC derivative integrals ... done ( 156.3 sec) => XC response operators ... done ( 81.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 376.4 sec geometrical perturbations done (376.4 sec) Property integrals calculated in 376.4 sec Maximum memory used throughout the entire PROPINT-calculation: 1367.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... 0.238350 -0.016819 0.007249 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 ... (tsopt_step1to3_image29.grid_cpscf.tmp) Recalculating density on grid ... (tsopt_step1to3_image29.grho_cpscf0.tmp) done Calculating the xc-kernel ... (tsopt_step1to3_image29.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 ... 3.0e-05 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3339e-01 ( 41.6 sec 0/159 done) ITERATION 1: ||err||_max = 4.3288e-02 ( 44.3 sec 0/159 done) ITERATION 2: ||err||_max = 1.9867e-02 ( 45.3 sec 0/159 done) ITERATION 3: ||err||_max = 5.6975e-03 ( 45.5 sec 0/159 done) ITERATION 4: ||err||_max = 1.8414e-03 ( 45.4 sec 0/159 done) ITERATION 5: ||err||_max = 7.3554e-04 ( 45.7 sec 12/159 done) ITERATION 6: ||err||_max = 2.3195e-04 ( 43.0 sec 56/159 done) ITERATION 7: ||err||_max = 9.1081e-05 ( 31.5 sec 122/159 done) ITERATION 8: ||err||_max = 2.9514e-05 ( 12.5 sec 159/159 done) CP-SCF equations solved in 355.0 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1483.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... 0.238350 -0.016819 0.007249 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 ( 11.1 sec) => RI-J Hessian ... done ( 5.5 sec) => COSX Hessian ... done (260.2 sec) => XC-Hessian ... done ( 50.7 sec) => Explicit contributions done Dipole derivatives ... done ( 0.0 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: -80.12 cm**-1 ***imaginary mode*** 7: 49.05 cm**-1 8: 74.82 cm**-1 9: 96.25 cm**-1 10: 98.97 cm**-1 11: 144.34 cm**-1 12: 156.56 cm**-1 13: 185.94 cm**-1 14: 196.21 cm**-1 15: 205.91 cm**-1 16: 242.10 cm**-1 17: 265.68 cm**-1 18: 277.09 cm**-1 19: 280.87 cm**-1 20: 281.31 cm**-1 21: 298.86 cm**-1 22: 313.22 cm**-1 23: 318.83 cm**-1 24: 322.04 cm**-1 25: 335.50 cm**-1 26: 355.65 cm**-1 27: 362.24 cm**-1 28: 373.54 cm**-1 29: 378.70 cm**-1 30: 397.23 cm**-1 31: 423.51 cm**-1 32: 432.72 cm**-1 33: 455.81 cm**-1 34: 474.13 cm**-1 35: 501.36 cm**-1 36: 512.51 cm**-1 37: 546.50 cm**-1 38: 556.27 cm**-1 39: 568.03 cm**-1 40: 627.40 cm**-1 41: 672.07 cm**-1 42: 697.79 cm**-1 43: 703.99 cm**-1 44: 739.65 cm**-1 45: 786.65 cm**-1 46: 797.94 cm**-1 47: 813.24 cm**-1 48: 833.41 cm**-1 49: 860.27 cm**-1 50: 861.48 cm**-1 51: 870.43 cm**-1 52: 890.89 cm**-1 53: 902.17 cm**-1 54: 910.40 cm**-1 55: 932.16 cm**-1 56: 940.87 cm**-1 57: 946.80 cm**-1 58: 954.31 cm**-1 59: 967.27 cm**-1 60: 985.66 cm**-1 61: 989.34 cm**-1 62: 991.14 cm**-1 63: 995.48 cm**-1 64: 1001.27 cm**-1 65: 1025.71 cm**-1 66: 1034.37 cm**-1 67: 1040.43 cm**-1 68: 1048.61 cm**-1 69: 1053.12 cm**-1 70: 1075.92 cm**-1 71: 1083.25 cm**-1 72: 1090.10 cm**-1 73: 1100.03 cm**-1 74: 1106.40 cm**-1 75: 1124.69 cm**-1 76: 1137.76 cm**-1 77: 1148.10 cm**-1 78: 1165.04 cm**-1 79: 1184.04 cm**-1 80: 1188.43 cm**-1 81: 1203.49 cm**-1 82: 1219.43 cm**-1 83: 1228.46 cm**-1 84: 1232.86 cm**-1 85: 1242.70 cm**-1 86: 1246.83 cm**-1 87: 1265.35 cm**-1 88: 1266.75 cm**-1 89: 1292.10 cm**-1 90: 1294.67 cm**-1 91: 1298.01 cm**-1 92: 1325.15 cm**-1 93: 1328.10 cm**-1 94: 1332.88 cm**-1 95: 1339.24 cm**-1 96: 1354.46 cm**-1 97: 1355.73 cm**-1 98: 1368.80 cm**-1 99: 1377.73 cm**-1 100: 1383.92 cm**-1 101: 1388.83 cm**-1 102: 1395.67 cm**-1 103: 1397.04 cm**-1 104: 1401.48 cm**-1 105: 1413.00 cm**-1 106: 1415.44 cm**-1 107: 1431.61 cm**-1 108: 1448.91 cm**-1 109: 1451.05 cm**-1 110: 1453.86 cm**-1 111: 1456.98 cm**-1 112: 1458.49 cm**-1 113: 1461.88 cm**-1 114: 1465.02 cm**-1 115: 1470.74 cm**-1 116: 1473.04 cm**-1 117: 1475.02 cm**-1 118: 1478.30 cm**-1 119: 1482.07 cm**-1 120: 1485.85 cm**-1 121: 1489.00 cm**-1 122: 1491.82 cm**-1 123: 1502.13 cm**-1 124: 1507.80 cm**-1 125: 1748.41 cm**-1 126: 3023.32 cm**-1 127: 3048.20 cm**-1 128: 3048.98 cm**-1 129: 3052.02 cm**-1 130: 3059.05 cm**-1 131: 3064.06 cm**-1 132: 3072.00 cm**-1 133: 3075.26 cm**-1 134: 3077.05 cm**-1 135: 3083.57 cm**-1 136: 3093.48 cm**-1 137: 3108.00 cm**-1 138: 3110.04 cm**-1 139: 3114.30 cm**-1 140: 3115.54 cm**-1 141: 3130.96 cm**-1 142: 3137.85 cm**-1 143: 3139.14 cm**-1 144: 3143.16 cm**-1 145: 3146.61 cm**-1 146: 3148.83 cm**-1 147: 3151.30 cm**-1 148: 3155.65 cm**-1 149: 3163.59 cm**-1 150: 3166.08 cm**-1 151: 3169.31 cm**-1 152: 3169.49 cm**-1 153: 3173.08 cm**-1 154: 3184.15 cm**-1 155: 3185.11 cm**-1 156: 3185.45 cm**-1 157: 3205.69 cm**-1 158: 3281.46 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 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0.000196 0.000029 0.000027 53 0.000140 0.000042 -0.000014 54 0.000051 -0.000007 0.000434 55 0.000239 -0.000040 0.005709 56 0.000042 -0.000022 0.001667 57 -0.000313 0.000011 -0.044901 58 -0.000285 0.000009 0.071911 59 0.000080 -0.000005 0.052675 60 0.000449 -0.000424 -0.000150 61 -0.001895 0.003610 -0.000686 62 -0.000973 0.001007 -0.000190 63 0.000782 0.000303 -0.000113 64 -0.000707 0.001885 0.000060 65 0.000190 -0.002936 0.000030 66 0.000467 -0.000205 0.000017 67 -0.000932 -0.000159 0.000044 68 -0.053537 -0.006103 -0.000157 69 0.043561 0.002722 0.000028 70 -0.112987 -0.006695 -0.000127 71 -0.041527 -0.002474 -0.000030 72 -0.000923 -0.002815 -0.000003 73 -0.002774 -0.005867 -0.000005 74 -0.018769 -0.043080 -0.000023 75 0.005512 0.010093 0.000018 76 0.007470 0.012310 0.000010 77 -0.005429 -0.007890 -0.000015 78 -0.000001 -0.000423 -0.000004 79 -0.000384 -0.000503 -0.000004 80 -0.002079 -0.002540 -0.000038 81 -0.003995 0.002947 0.000001 82 0.001220 -0.000923 -0.000002 83 -0.000713 0.000275 0.000001 84 -0.000557 -0.000102 0.000000 85 0.009236 -0.001376 -0.000028 86 0.002039 0.000235 -0.000011 87 0.000841 0.000576 -0.000001 88 0.000038 -0.000015 0.000002 89 0.002310 0.001440 -0.000002 90 0.225053 -0.112669 -0.000008 91 -0.022096 0.010842 -0.000001 92 0.012335 -0.005916 -0.000001 93 0.282423 -0.178465 -0.000013 94 0.532280 -0.334095 -0.000029 95 -0.479469 0.299055 0.000027 96 -0.078929 0.043457 0.000009 97 0.228257 -0.123726 -0.000031 98 0.090311 -0.049858 -0.000012 99 0.002051 0.001122 -0.000021 100 -0.000725 0.000034 -0.000001 101 0.000858 -0.000052 -0.000006 102 -0.000065 0.000286 0.000001 103 0.000409 -0.000186 -0.000001 104 0.000299 0.004529 -0.000006 105 0.000446 -0.003183 0.000005 106 -0.001143 0.011604 0.000012 107 -0.000909 0.004436 0.000006 108 -0.001386 0.006561 -0.000002 109 0.000477 -0.000884 -0.000000 110 -0.000073 0.061820 0.000003 111 -0.000794 0.000757 0.000002 112 -0.000374 -0.000388 0.000001 113 -0.002694 0.005281 -0.000032 114 -0.000128 -0.004044 -0.000089 115 -0.000112 -0.004666 -0.000146 116 -0.000343 0.001931 0.000085 117 0.065431 0.123425 -0.000020 118 0.040932 0.072103 0.000001 119 -0.026100 -0.045808 0.000032 120 0.345554 0.602218 0.000024 121 -0.249153 -0.422195 -0.000023 122 0.181819 0.311136 0.000009 123 -0.014098 -0.021582 -0.000031 124 -0.182127 -0.223830 -0.000179 125 -0.076178 -0.095308 -0.000067 126 0.001578 0.000137 -0.000142 127 0.000040 -0.000076 -0.000081 128 -0.006117 -0.000937 0.000144 129 -0.005295 -0.003316 0.000095 130 0.008700 0.004986 -0.000167 131 -0.014316 -0.008798 0.000185 132 -0.000037 -0.000125 -0.000001 133 -0.006913 -0.002979 0.000502 134 -0.007785 -0.003394 0.000647 135 -0.002170 -0.000600 0.001009 136 -0.001113 -0.000353 0.000736 137 -0.002683 -0.000716 0.000899 138 0.001053 -0.000065 -0.004745 139 0.001520 0.000051 -0.006252 140 -0.002618 0.000024 0.010873 141 -0.000864 0.000140 0.000610 142 -0.000260 0.000097 0.000393 143 -0.000436 -0.000006 0.000133 144 0.001164 0.000618 0.000232 145 -0.000307 -0.000163 0.000042 146 -0.001060 -0.000545 -0.000398 147 0.000113 0.000028 -0.000069 148 -0.001808 -0.000337 -0.000908 149 -0.000208 -0.000042 0.000014 150 0.000053 0.000008 -0.000507 151 -0.002418 0.000327 -0.058429 152 -0.000811 0.000118 -0.019090 153 0.000198 -0.000003 -0.037021 154 0.004239 -0.000077 -0.617020 155 0.001424 -0.000044 -0.201646 156 0.002774 -0.000132 0.566219 157 -0.001316 0.000038 -0.250111 158 -0.002099 0.000112 -0.424420 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 49.05 0.000276 1.40 0.001757 ( 0.032373 -0.013054 -0.023207) 8: 74.82 0.000119 0.60 0.000498 (-0.020524 -0.007951 -0.003685) 9: 96.25 0.000261 1.32 0.000845 ( 0.026581 -0.002390 -0.011532) 10: 98.97 0.000104 0.52 0.000327 ( 0.010890 0.012172 -0.007763) 11: 144.34 0.000283 1.43 0.000612 ( 0.024503 0.000377 -0.003354) 12: 156.56 0.000156 0.79 0.000312 (-0.016285 0.006708 0.001310) 13: 185.94 0.000206 1.04 0.000346 (-0.013808 0.012435 0.000750) 14: 196.21 0.000065 0.33 0.000103 (-0.003188 0.009326 -0.002368) 15: 205.91 0.000185 0.94 0.000281 ( 0.015703 -0.005630 0.001538) 16: 242.10 0.000242 1.22 0.000312 (-0.014249 0.009654 0.003991) 17: 265.68 0.000016 0.08 0.000019 (-0.002819 0.003208 0.000750) 18: 277.09 0.000147 0.74 0.000166 (-0.011788 -0.005165 -0.000259) 19: 280.87 0.000516 2.61 0.000574 (-0.018816 0.013139 0.006853) 20: 281.31 0.000407 2.06 0.000451 ( 0.018833 -0.009013 -0.003909) 21: 298.86 0.000464 2.34 0.000484 ( 0.019547 -0.010040 -0.001032) 22: 313.22 0.001795 9.07 0.001788 ( 0.039273 -0.015317 -0.003359) 23: 318.83 0.000122 0.62 0.000120 ( 0.004311 0.008993 -0.004490) 24: 322.04 0.000328 1.66 0.000318 (-0.003492 -0.016630 0.005369) 25: 335.50 0.000054 0.27 0.000051 ( 0.006757 -0.001297 0.001792) 26: 355.65 0.000904 4.57 0.000793 ( 0.022575 -0.016584 -0.002946) 27: 362.24 0.000004 0.02 0.000003 ( 0.001385 0.001091 -0.000055) 28: 373.54 0.001693 8.56 0.001414 (-0.031562 0.020109 0.003735) 29: 378.70 0.000197 1.00 0.000162 ( 0.005369 -0.009726 0.006238) 30: 397.23 0.000091 0.46 0.000071 ( 0.002786 -0.007963 0.000075) 31: 423.51 0.000118 0.60 0.000087 (-0.007078 0.004332 0.004243) 32: 432.72 0.000380 1.92 0.000274 (-0.014124 -0.003526 0.007892) 33: 455.81 0.000088 0.44 0.000060 ( 0.004079 0.005565 0.003514) 34: 474.13 0.000474 2.39 0.000312 (-0.016629 0.005940 -0.000267) 35: 501.36 0.001979 10.00 0.001232 ( 0.032431 -0.012786 0.004069) 36: 512.51 0.000167 0.84 0.000102 (-0.003370 -0.005628 0.007647) 37: 546.50 0.000014 0.07 0.000008 (-0.000754 0.001693 -0.002109) 38: 556.27 0.001559 7.88 0.000875 (-0.023751 0.017172 -0.003963) 39: 568.03 0.003640 18.39 0.002000 (-0.042154 0.014644 -0.002881) 40: 627.40 0.001351 6.83 0.000672 (-0.024670 0.006656 -0.004361) 41: 672.07 0.006363 32.16 0.002955 (-0.036409 0.029684 -0.027349) 42: 697.79 0.008507 42.99 0.003804 (-0.056760 0.023834 0.003806) 43: 703.99 0.004370 22.09 0.001937 (-0.043525 -0.002999 -0.005813) 44: 739.65 0.000702 3.55 0.000296 ( 0.012587 -0.008808 -0.007758) 45: 786.65 0.001197 6.05 0.000475 ( 0.021297 -0.004573 -0.000753) 46: 797.94 0.001562 7.90 0.000611 ( 0.000562 -0.022485 -0.010251) 47: 813.24 0.004246 21.46 0.001629 (-0.029010 0.027859 0.003435) 48: 833.41 0.006784 34.29 0.002540 ( 0.045267 0.016620 -0.014662) 49: 860.27 0.009153 46.25 0.003320 ( 0.051000 -0.026816 -0.000021) 50: 861.48 0.003453 17.45 0.001251 ( 0.030882 -0.017232 0.000413) 51: 870.43 0.007299 36.88 0.002617 ( 0.050433 -0.007351 -0.004376) 52: 890.89 0.001738 8.78 0.000609 ( 0.020593 0.013593 -0.000004) 53: 902.17 0.000293 1.48 0.000102 ( 0.001693 -0.009609 -0.002516) 54: 910.40 0.000865 4.37 0.000297 (-0.015467 0.007448 -0.001386) 55: 932.16 0.003317 16.76 0.001111 (-0.030511 0.009558 0.009396) 56: 940.87 0.004422 22.35 0.001467 (-0.037357 0.008363 0.001054) 57: 946.80 0.000284 1.44 0.000094 ( 0.006235 -0.006570 0.003422) 58: 954.31 0.000614 3.11 0.000201 ( 0.005856 -0.009747 0.008463) 59: 967.27 0.000002 0.01 0.000001 ( 0.000618 -0.000228 0.000388) 60: 985.66 0.000334 1.69 0.000106 ( 0.000158 -0.010268 -0.000472) 61: 989.34 0.008023 40.54 0.002531 (-0.030397 0.013579 -0.037712) 62: 991.14 0.001856 9.38 0.000584 ( 0.002591 -0.023967 -0.001779) 63: 995.48 0.001112 5.62 0.000349 ( 0.016180 0.001798 -0.009150) 64: 1001.27 0.002050 10.36 0.000639 (-0.019982 -0.009173 0.012465) 65: 1025.71 0.001441 7.28 0.000438 ( 0.012583 -0.012528 0.011095) 66: 1034.37 0.000393 1.99 0.000119 (-0.004856 -0.002538 -0.009412) 67: 1040.43 0.002413 12.19 0.000724 (-0.026646 0.000938 0.003567) 68: 1048.61 0.015068 76.15 0.004484 ( 0.062135 -0.024851 -0.002396) 69: 1053.12 0.000935 4.72 0.000277 (-0.000647 0.015436 0.006184) 70: 1075.92 0.007105 35.91 0.002061 ( 0.045256 -0.003543 -0.000289) 71: 1083.25 0.000321 1.62 0.000092 ( 0.005843 0.006977 0.003107) 72: 1090.10 0.002221 11.22 0.000636 ( 0.024662 -0.000846 -0.005176) 73: 1100.03 0.000732 3.70 0.000208 (-0.005735 -0.013207 0.000509) 74: 1106.40 0.026202 132.42 0.007390 ( 0.085284 -0.004999 -0.009601) 75: 1124.69 0.004365 22.06 0.001211 ( 0.030197 -0.017293 0.000310) 76: 1137.76 0.002398 12.12 0.000658 (-0.017715 -0.018318 0.002904) 77: 1148.10 0.000723 3.66 0.000197 ( 0.012208 -0.003947 -0.005658) 78: 1165.04 0.001839 9.29 0.000492 ( 0.001843 -0.022090 0.001059) 79: 1184.04 0.000201 1.02 0.000053 (-0.004086 -0.005454 0.002549) 80: 1188.43 0.000500 2.53 0.000131 ( 0.009990 -0.002295 0.005128) 81: 1203.49 0.012023 60.76 0.003118 (-0.053807 -0.013652 0.006006) 82: 1219.43 0.000453 2.29 0.000116 (-0.006758 0.007113 -0.004421) 83: 1228.46 0.004229 21.37 0.001074 ( 0.029111 0.010910 -0.010378) 84: 1232.86 0.000457 2.31 0.000116 (-0.001774 -0.005828 0.008866) 85: 1242.70 0.004511 22.80 0.001133 ( 0.032340 -0.009140 -0.001863) 86: 1246.83 0.002138 10.80 0.000535 ( 0.022662 0.000385 -0.004616) 87: 1265.35 0.000124 0.63 0.000031 ( 0.000165 -0.003050 0.004619) 88: 1266.75 0.004837 24.44 0.001192 (-0.033511 -0.008072 0.001849) 89: 1292.10 0.001230 6.22 0.000297 ( 0.016379 -0.005361 -0.000320) 90: 1294.67 0.004251 21.48 0.001025 ( 0.030767 0.007963 -0.003826) 91: 1298.01 0.003215 16.25 0.000773 ( 0.027540 -0.002999 0.002333) 92: 1325.15 0.000234 1.18 0.000055 ( 0.005143 0.001366 -0.005177) 93: 1328.10 0.000848 4.28 0.000199 (-0.011629 -0.007173 -0.003540) 94: 1332.88 0.000478 2.42 0.000112 (-0.006649 -0.006406 0.005165) 95: 1339.24 0.001663 8.40 0.000387 ( 0.001832 -0.019596 0.000161) 96: 1354.46 0.002178 11.01 0.000502 (-0.021439 -0.003816 0.005249) 97: 1355.73 0.000262 1.32 0.000060 (-0.002715 -0.007181 -0.001186) 98: 1368.80 0.001159 5.86 0.000264 ( 0.010377 -0.008217 -0.009438) 99: 1377.73 0.004649 23.49 0.001053 (-0.031352 0.008070 -0.002203) 100: 1383.92 0.002205 11.15 0.000497 (-0.022180 -0.002308 0.000030) 101: 1388.83 0.001192 6.02 0.000268 (-0.002794 -0.000359 -0.016118) 102: 1395.67 0.004986 25.20 0.001115 (-0.023190 -0.012715 0.020383) 103: 1397.04 0.000267 1.35 0.000060 (-0.007473 -0.000642 -0.001842) 104: 1401.48 0.002085 10.54 0.000464 ( 0.016545 -0.004375 0.013091) 105: 1413.00 0.000653 3.30 0.000144 ( 0.004175 0.008621 -0.007237) 106: 1415.44 0.003794 19.17 0.000836 ( 0.012633 0.008925 0.024438) 107: 1431.61 0.002862 14.46 0.000624 (-0.021480 -0.012723 0.000724) 108: 1448.91 0.000550 2.78 0.000118 (-0.008931 -0.001922 0.005914) 109: 1451.05 0.000617 3.12 0.000133 ( 0.004828 -0.008657 -0.005865) 110: 1453.86 0.000729 3.68 0.000156 ( 0.000081 -0.000475 -0.012497) 111: 1456.98 0.000722 3.65 0.000155 (-0.003559 -0.004411 -0.011069) 112: 1458.49 0.001308 6.61 0.000280 (-0.013672 0.005172 0.008129) 113: 1461.88 0.003142 15.88 0.000671 ( 0.023514 -0.001825 0.010695) 114: 1465.02 0.003949 19.96 0.000841 (-0.018182 0.015224 0.016699) 115: 1470.74 0.000995 5.03 0.000211 ( 0.009567 -0.006663 -0.008666) 116: 1473.04 0.001369 6.92 0.000290 (-0.008021 0.005789 0.013866) 117: 1475.02 0.003750 18.95 0.000793 ( 0.003244 -0.003697 -0.027732) 118: 1478.30 0.001431 7.23 0.000302 ( 0.001255 -0.016951 0.003620) 119: 1482.07 0.006366 32.17 0.001341 (-0.035706 0.004242 0.006900) 120: 1485.85 0.005482 27.70 0.001151 ( 0.026031 -0.017107 -0.013457) 121: 1489.00 0.000751 3.80 0.000157 ( 0.003614 -0.011916 -0.001548) 122: 1491.82 0.000633 3.20 0.000132 (-0.009756 -0.000087 -0.006095) 123: 1502.13 0.003596 18.17 0.000747 ( 0.004158 0.024852 -0.010594) 124: 1507.80 0.007589 38.35 0.001571 ( 0.007028 0.034234 -0.018692) 125: 1748.41 0.000380 1.92 0.000068 (-0.005385 -0.005505 0.002925) 126: 3023.32 0.002158 10.91 0.000223 ( 0.001922 0.001567 0.014717) 127: 3048.20 0.003271 16.53 0.000335 ( 0.014428 0.003520 -0.010690) 128: 3048.98 0.001746 8.82 0.000179 (-0.006460 0.005885 0.010115) 129: 3052.02 0.003862 19.52 0.000395 ( 0.008109 0.006965 -0.016752) 130: 3059.05 0.002667 13.48 0.000272 ( 0.005015 0.008344 0.013314) 131: 3064.06 0.000570 2.88 0.000058 ( 0.000996 0.002905 -0.006970) 132: 3072.00 0.001260 6.37 0.000128 (-0.007093 -0.005410 -0.006960) 133: 3075.26 0.001423 7.19 0.000144 ( 0.008922 -0.004854 -0.006420) 134: 3077.05 0.000429 2.17 0.000043 (-0.003055 -0.004319 0.003933) 135: 3083.57 0.002148 10.86 0.000217 (-0.001616 0.008461 -0.011967) 136: 3093.48 0.001071 5.41 0.000108 (-0.009594 -0.003931 0.000746) 137: 3108.00 0.000945 4.77 0.000095 ( 0.004395 0.006200 0.006089) 138: 3110.04 0.000261 1.32 0.000026 (-0.003786 -0.002273 0.002577) 139: 3114.30 0.000688 3.48 0.000069 (-0.004710 0.006432 -0.002321) 140: 3115.54 0.001978 9.99 0.000198 (-0.012336 0.003378 -0.005873) 141: 3130.96 0.001710 8.64 0.000170 (-0.004268 -0.008014 -0.009381) 142: 3137.85 0.002121 10.72 0.000211 ( 0.004401 0.007754 -0.011465) 143: 3139.14 0.003700 18.70 0.000368 ( 0.016437 -0.008358 -0.005270) 144: 3143.16 0.002773 14.01 0.000275 (-0.008284 -0.004735 -0.013574) 145: 3146.61 0.000250 1.26 0.000025 (-0.000240 -0.004785 0.001342) 146: 3148.83 0.000910 4.60 0.000090 ( 0.007820 -0.005369 -0.000480) 147: 3151.30 0.001457 7.36 0.000144 ( 0.009900 0.006450 0.002168) 148: 3155.65 0.003238 16.36 0.000320 ( 0.009264 -0.013944 -0.006322) 149: 3163.59 0.000332 1.68 0.000033 ( 0.003013 -0.000743 -0.004803) 150: 3166.08 0.000553 2.79 0.000055 (-0.000356 0.003953 -0.006225) 151: 3169.31 0.000444 2.24 0.000044 ( 0.000654 0.003170 0.005766) 152: 3169.49 0.001290 6.52 0.000127 ( 0.008611 -0.006602 -0.003053) 153: 3173.08 0.000401 2.03 0.000039 ( 0.004034 0.004737 0.000840) 154: 3184.15 0.000020 0.10 0.000002 ( 0.001290 0.000453 -0.000239) 155: 3185.11 0.000508 2.57 0.000050 ( 0.001149 -0.006618 0.002161) 156: 3185.45 0.001682 8.50 0.000165 (-0.008667 -0.007662 0.005567) 157: 3205.69 0.001024 5.18 0.000100 (-0.002744 0.007782 -0.005623) 158: 3281.46 0.000030 0.15 0.000003 ( 0.001084 0.001181 -0.000498) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 49.05 E(vib) ... 0.53 freq. 74.82 E(vib) ... 0.49 freq. 96.25 E(vib) ... 0.47 freq. 98.97 E(vib) ... 0.46 freq. 144.34 E(vib) ... 0.41 freq. 156.56 E(vib) ... 0.40 freq. 185.94 E(vib) ... 0.37 freq. 196.21 E(vib) ... 0.36 freq. 205.91 E(vib) ... 0.35 freq. 242.10 E(vib) ... 0.31 freq. 265.68 E(vib) ... 0.29 freq. 277.09 E(vib) ... 0.28 freq. 280.87 E(vib) ... 0.28 freq. 281.31 E(vib) ... 0.28 freq. 298.86 E(vib) ... 0.26 freq. 313.22 E(vib) ... 0.25 freq. 318.83 E(vib) ... 0.25 freq. 322.04 E(vib) ... 0.25 freq. 335.50 E(vib) ... 0.24 freq. 355.65 E(vib) ... 0.22 freq. 362.24 E(vib) ... 0.22 freq. 373.54 E(vib) ... 0.21 freq. 378.70 E(vib) ... 0.21 freq. 397.23 E(vib) ... 0.20 freq. 423.51 E(vib) ... 0.18 freq. 432.72 E(vib) ... 0.18 freq. 455.81 E(vib) ... 0.16 freq. 474.13 E(vib) ... 0.15 freq. 501.36 E(vib) ... 0.14 freq. 512.51 E(vib) ... 0.13 freq. 546.50 E(vib) ... 0.12 freq. 556.27 E(vib) ... 0.12 freq. 568.03 E(vib) ... 0.11 freq. 627.40 E(vib) ... 0.09 freq. 672.07 E(vib) ... 0.08 freq. 697.79 E(vib) ... 0.07 freq. 703.99 E(vib) ... 0.07 freq. 739.65 E(vib) ... 0.06 freq. 786.65 E(vib) ... 0.05 freq. 797.94 E(vib) ... 0.05 freq. 813.24 E(vib) ... 0.05 freq. 833.41 E(vib) ... 0.04 freq. 860.27 E(vib) ... 0.04 freq. 861.48 E(vib) ... 0.04 freq. 870.43 E(vib) ... 0.04 freq. 890.89 E(vib) ... 0.04 freq. 902.17 E(vib) ... 0.03 freq. 910.40 E(vib) ... 0.03 freq. 932.16 E(vib) ... 0.03 freq. 940.87 E(vib) ... 0.03 freq. 946.80 E(vib) ... 0.03 freq. 954.31 E(vib) ... 0.03 freq. 967.27 E(vib) ... 0.03 freq. 985.66 E(vib) ... 0.02 freq. 989.34 E(vib) ... 0.02 freq. 991.14 E(vib) ... 0.02 freq. 995.48 E(vib) ... 0.02 freq. 1001.27 E(vib) ... 0.02 freq. 1025.71 E(vib) ... 0.02 freq. 1034.37 E(vib) ... 0.02 freq. 1040.43 E(vib) ... 0.02 freq. 1048.61 E(vib) ... 0.02 freq. 1053.12 E(vib) ... 0.02 freq. 1075.92 E(vib) ... 0.02 freq. 1083.25 E(vib) ... 0.02 freq. 1090.10 E(vib) ... 0.02 freq. 1100.03 E(vib) ... 0.02 freq. 1106.40 E(vib) ... 0.02 freq. 1124.69 E(vib) ... 0.01 freq. 1137.76 E(vib) ... 0.01 freq. 1148.10 E(vib) ... 0.01 freq. 1165.04 E(vib) ... 0.01 freq. 1184.04 E(vib) ... 0.01 freq. 1188.43 E(vib) ... 0.01 freq. 1203.49 E(vib) ... 0.01 freq. 1219.43 E(vib) ... 0.01 freq. 1228.46 E(vib) ... 0.01 freq. 1232.86 E(vib) ... 0.01 freq. 1242.70 E(vib) ... 0.01 freq. 1246.83 E(vib) ... 0.01 freq. 1265.35 E(vib) ... 0.01 freq. 1266.75 E(vib) ... 0.01 freq. 1292.10 E(vib) ... 0.01 freq. 1294.67 E(vib) ... 0.01 freq. 1298.01 E(vib) ... 0.01 freq. 1325.15 E(vib) ... 0.01 freq. 1328.10 E(vib) ... 0.01 freq. 1332.88 E(vib) ... 0.01 freq. 1339.24 E(vib) ... 0.01 freq. 1354.46 E(vib) ... 0.01 freq. 1355.73 E(vib) ... 0.01 freq. 1368.80 E(vib) ... 0.01 freq. 1377.73 E(vib) ... 0.01 freq. 1383.92 E(vib) ... 0.00 freq. 1388.83 E(vib) ... 0.00 freq. 1395.67 E(vib) ... 0.00 freq. 1397.04 E(vib) ... 0.00 freq. 1401.48 E(vib) ... 0.00 freq. 1413.00 E(vib) ... 0.00 freq. 1415.44 E(vib) ... 0.00 freq. 1431.61 E(vib) ... 0.00 freq. 1448.91 E(vib) ... 0.00 freq. 1451.05 E(vib) ... 0.00 freq. 1453.86 E(vib) ... 0.00 freq. 1456.98 E(vib) ... 0.00 freq. 1458.49 E(vib) ... 0.00 freq. 1461.88 E(vib) ... 0.00 freq. 1465.02 E(vib) ... 0.00 freq. 1470.74 E(vib) ... 0.00 freq. 1473.04 E(vib) ... 0.00 freq. 1475.02 E(vib) ... 0.00 freq. 1478.30 E(vib) ... 0.00 freq. 1482.07 E(vib) ... 0.00 freq. 1485.85 E(vib) ... 0.00 freq. 1489.00 E(vib) ... 0.00 freq. 1491.82 E(vib) ... 0.00 freq. 1502.13 E(vib) ... 0.00 freq. 1507.80 E(vib) ... 0.00 freq. 1748.41 E(vib) ... 0.00 freq. 3023.32 E(vib) ... 0.00 freq. 3048.20 E(vib) ... 0.00 freq. 3048.98 E(vib) ... 0.00 freq. 3052.02 E(vib) ... 0.00 freq. 3059.05 E(vib) ... 0.00 freq. 3064.06 E(vib) ... 0.00 freq. 3072.00 E(vib) ... 0.00 freq. 3075.26 E(vib) ... 0.00 freq. 3077.05 E(vib) ... 0.00 freq. 3083.57 E(vib) ... 0.00 freq. 3093.48 E(vib) ... 0.00 freq. 3108.00 E(vib) ... 0.00 freq. 3110.04 E(vib) ... 0.00 freq. 3114.30 E(vib) ... 0.00 freq. 3115.54 E(vib) ... 0.00 freq. 3130.96 E(vib) ... 0.00 freq. 3137.85 E(vib) ... 0.00 freq. 3139.14 E(vib) ... 0.00 freq. 3143.16 E(vib) ... 0.00 freq. 3146.61 E(vib) ... 0.00 freq. 3148.83 E(vib) ... 0.00 freq. 3151.30 E(vib) ... 0.00 freq. 3155.65 E(vib) ... 0.00 freq. 3163.59 E(vib) ... 0.00 freq. 3166.08 E(vib) ... 0.00 freq. 3169.31 E(vib) ... 0.00 freq. 3169.49 E(vib) ... 0.00 freq. 3173.08 E(vib) ... 0.00 freq. 3184.15 E(vib) ... 0.00 freq. 3185.11 E(vib) ... 0.00 freq. 3185.45 E(vib) ... 0.00 freq. 3205.69 E(vib) ... 0.00 freq. 3281.46 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 ... -780.77084747 Eh Zero point energy ... 0.49104025 Eh 308.13 kcal/mol Thermal vibrational correction ... 0.01656839 Eh 10.40 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 -780.26040628 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01940094 Eh 12.17 kcal/mol Non-thermal (ZPE) correction 0.49104025 Eh 308.13 kcal/mol ----------------------------------------------------------------------- Total correction 0.51044119 Eh 320.31 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26040628 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.25946207 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: 0.026531 0.006693 0.006103 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 ... 0.02736016 Eh 17.17 kcal/mol Rotational entropy ... 0.01599502 Eh 10.04 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06365129 Eh 39.94 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)= 0.01599502 Eh 10.04 kcal/mol| | sn= 2 | S(rot)= 0.01534056 Eh 9.63 kcal/mol| | sn= 3 | S(rot)= 0.01495773 Eh 9.39 kcal/mol| | sn= 4 | S(rot)= 0.01468611 Eh 9.22 kcal/mol| | sn= 5 | S(rot)= 0.01447542 Eh 9.08 kcal/mol| | sn= 6 | S(rot)= 0.01430327 Eh 8.98 kcal/mol| | sn= 7 | S(rot)= 0.01415773 Eh 8.88 kcal/mol| | sn= 8 | S(rot)= 0.01403165 Eh 8.80 kcal/mol| | sn= 9 | S(rot)= 0.01392044 Eh 8.74 kcal/mol| | sn=10 | S(rot)= 0.01382096 Eh 8.67 kcal/mol| | sn=11 | S(rot)= 0.01373097 Eh 8.62 kcal/mol| | sn=12 | S(rot)= 0.01364882 Eh 8.56 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01014016 Eh 6.36 kcal/mol| | Cinfv | S(rot)= 0.01079462 Eh 6.77 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.25946207 Eh Total entropy correction ... -0.06365129 Eh -39.94 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32311336 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44773411 Eh 280.96 kcal/mol Maximum memory used throughout the entire PROP-calculation: 367.4 MB Actual Hessian File stored as tsopt_step1to3_image29.001.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 .... -780.770847469 Eh Current gradient norm .... 0.004004219 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: tsopt_step1to3_image29.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: -0.001330888 0.002411569 0.003021845 0.003624208 0.004273495 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 -0.00133089 and components: 1. -0.00430620 2. 0.00173124 3. -0.00228392 4. 0.00173507 5. 0.00003199 6. -0.00003183 7. 0.00031661 8. 0.00034439 9. 0.00046498 10. -0.00040350 11. -0.00094157 12. 0.00083439 13. 0.00120912 14. -0.00754243 15. 0.00084295 16. -0.01213724 17. -0.00641389 18. 0.01211665 19. 0.01488854 20. 0.00047381 21. 0.00187453 22. -0.00007199 23. -0.00064366 24. -0.00176633 25. 0.00147894 26. 0.00026160 27. -0.00068493 28. -0.00009735 29. -0.00013786 30. 0.00003233 31. 0.00004792 32. -0.00005733 33. 0.00002672 34. -0.00011569 35. -0.00019060 36. -0.00002440 37. 0.00009142 38. -0.00000552 39. -0.00001220 40. 0.00015439 41. 0.00088729 42. -0.00167769 43. -0.00034646 44. -0.00007901 45. 0.00079599 46. 0.00193737 47. -0.00001060 48. -0.00010839 49. -0.00215715 50. -0.00001570 51. -0.00038747 52. 0.00018735 53. -0.00006286 54. 0.00000001 55. 0.00013456 56. 0.00790820 57. 0.00544089 58. 0.00822399 59. 0.00011926 60. -0.00800729 61. -0.01513805 62. 0.01380412 63. -0.01660226 64. 0.00318953 65. 0.01667869 66. -0.01284512 67. -0.00274001 68. -0.00028673 69. 0.00319707 70. -0.00385090 71. 0.00232781 72. -0.00065270 73. -0.00257659 74. -0.00244072 75. 0.00515650 76. -0.00183658 77. -0.00293873 78. -0.00004519 79. -0.00085298 80. 0.00119022 81. 0.00084689 82. 0.00249952 83. 0.00150081 84. -0.00087223 85. 0.00033358 86. -0.00085070 87. -0.00103087 88. 0.00085921 89. -0.00020770 90. 0.00018500 91. 0.00007628 92. -0.00027581 93. 0.00026899 94. -0.00004432 95. 0.00064713 96. -0.00049508 97. -0.00036975 98. -0.00011244 99. -0.00005023 100. 0.00030149 101. 0.00054726 102. -0.00018277 103. 0.00035462 104. -0.00016479 105. -0.00046195 106. -0.00012562 107. -0.00164002 108. 0.00075952 109. 0.00019174 110. 0.00019040 111. 0.00057330 112. 0.00003657 113. 0.00083194 114. 0.00311855 115. -0.00400271 116. 0.00052348 117. 0.00039204 118. -0.00086615 119. -0.00201494 120. 0.01012225 121. -0.00538829 122. -0.00242219 123. -0.00710858 124. 0.00717454 125. 0.00033218 126. -0.00175957 127. 0.00113092 128. -0.00181527 129. -0.00282845 130. 0.00462835 131. -0.02475589 132. -0.00109385 133. 0.00622897 134. 0.00738646 135. 0.00471225 136. 0.01062158 137. -0.02003192 138. 0.00258526 139. -0.00336243 140. 0.01527452 141. 0.00668812 142. 0.00092101 143. -0.00919784 144. -0.00161114 145. 0.01609372 146. -0.01762102 147. 0.00479970 148. 0.00800037 149. -0.00787685 150. 0.01226884 151. -0.00256126 152. 0.01032356 153. -0.00686647 154. -0.00593843 155. 0.00188420 156. 0.00041790 157. 0.00026545 158. -0.00034797 159. -0.00089398 160. -0.00128917 161. -0.00241207 162. -0.00081633 163. 0.00272057 164. -0.00053747 165. -0.00157615 166. 0.00204921 167. 0.05495983 168. 0.03750942 169. 0.07009975 170. 0.07544879 171. 0.05264935 172. -0.05477945 173. -0.03766749 174. -0.03971056 175. -0.03695134 176. -0.05406330 177. 0.02687582 178. 0.02371145 179. 0.02231881 180. 0.03619395 181. 0.03480131 182. 0.02826846 183. -0.00899588 184. -0.01407598 185. -0.01272510 186. -0.01136884 187. -0.01644895 188. -0.01509806 189. 0.01306222 190. 0.01125094 191. 0.01379348 192. 0.00944631 193. 0.01051968 194. 0.00871505 195. 0.00354831 196. 0.00504859 197. 0.00428275 198. 0.00364868 199. 0.00514896 200. 0.00438312 201. 0.00561371 202. 0.00494456 203. 0.00418706 204. 0.00568727 205. 0.00501812 206. 0.00426063 207. 0.00120586 208. 0.00260549 209. 0.00300500 210. 0.00318683 211. 0.00278732 212. 0.00138769 213. -0.00486819 214. -0.00521765 215. -0.00555431 216. -0.00518941 217. -0.00553887 218. -0.00587552 219. -0.00243705 220. -0.00341712 221. -0.00280924 222. -0.00237023 223. -0.00297811 224. -0.00199804 225. -0.01093899 226. -0.01424726 227. -0.01487073 228. -0.01376592 229. -0.01707419 230. 0.00189195 231. 0.00333500 232. 0.00364117 233. 0.00755847 234. 0.00900152 235. 0.00930769 236. -0.01204380 237. -0.02239559 238. -0.02022601 239. -0.01804692 240. -0.02354211 241. -0.02137253 242. -0.01919343 243. 0.00102391 244. -0.00373375 245. 0.03020419 246. 0.02888948 247. 0.02413182 248. 0.03361727 249. 0.01621569 250. 0.03294279 251. 0.00849282 252. 0.00233862 253. 0.02521992 254. -0.20934051 255. -0.19405816 256. -0.20952309 257. -0.20457100 258. -0.18928865 259. -0.20475357 260. 0.28246903 261. 0.28743940 262. 0.27986309 263. 0.28857394 264. 0.29354430 265. 0.28596799 266. -0.18087552 267. -0.18872163 268. -0.17734915 269. -0.18627955 270. -0.19412566 271. 0.02446382 272. 0.02963178 273. 0.02521406 274. 0.02882605 275. 0.03399401 276. -0.17194513 277. 0.02957629 278. 0.00077285 279. -0.00653014 280. -0.01295110 281. 0.00261989 282. -0.00468310 283. -0.01110407 284. 0.02057903 285. 0.03718542 286. 0.03101415 287. 0.02846325 288. 0.04506964 289. 0.00226165 290. -0.00583459 291. 0.00578646 292. -0.00230978 Lambda that maximizes along the TS mode: 0.00030367 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00082308 step = 0.00082308 In cycle 2: lambdaN = -0.00086598 step = 0.00004289 In cycle 3: lambdaN = -0.00086605 step = 0.00000007 In cycle 4: lambdaN = -0.00086605 step = 0.00000000 Lambda that minimizes along all other modes: -0.00086605 Calculated stepsize too large ( 0.6066 > 0.3000). Scaled with 0.4946. 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)= 0.0459763895 RMS(Int)= 0.0175812263 Iter 5: RMS(Cart)= 0.0000001683 RMS(Int)= 0.0000000739 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0002723286 0.0001000000 NO MAX gradient 0.0009683993 0.0003000000 NO RMS step 0.0175561721 0.0020000000 NO MAX step 0.0887718557 0.0040000000 NO ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.50 Max(Dihed) 5.09 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4565 0.000504 -0.0012 1.4552 2. B(C 2,C 1) 1.4650 0.000449 -0.0002 1.4648 3. B(C 3,C 2) 1.5676 0.000283 -0.0002 1.5673 4. B(C 4,C 3) 1.5244 0.000138 0.0001 1.5245 5. B(C 5,C 4) 1.5630 0.000466 -0.0006 1.5624 6. B(C 6,C 5) 1.5363 -0.000192 0.0002 1.5365 7. B(C 7,C 5) 1.5352 -0.000083 0.0000 1.5352 8. B(C 8,C 5) 1.5412 0.000230 -0.0003 1.5409 9. B(C 9,C 8) 1.5237 -0.000047 0.0000 1.5237 10. B(C 10,C 9) 1.5309 0.000240 -0.0003 1.5306 11. B(C 11,C 10) 1.5367 -0.000084 0.0001 1.5368 12. B(C 11,C 4) 1.5515 -0.000330 0.0007 1.5522 13. B(C 12,C 11) 1.5324 -0.000485 0.0003 1.5327 14. B(C 13,C 11) 1.6504 -0.000160 -0.0037 1.6467 15. B(C 13,C 1) 1.4454 -0.000221 0.0012 1.4467 16. B(C 14,C 13) 1.5350 0.000302 0.0008 1.5358 17. B(C 15,C 14) 1.5530 -0.000017 0.0011 1.5540 18. B(C 16,C 15) 1.5376 -0.000079 -0.0028 1.5349 19. B(C 16,C 0) 1.5869 0.000081 0.0025 1.5893 20. B(C 17,C 16) 1.5392 -0.000132 -0.0002 1.5390 21. B(C 18,C 16) 1.5142 -0.000282 -0.0009 1.5133 22. B(C 19,C 18) 1.3315 0.000235 -0.0000 1.3315 23. B(H 20,C 0) 1.0976 0.000419 -0.0004 1.0972 24. B(H 21,C 0) 1.1034 -0.000273 0.0000 1.1034 25. B(H 22,C 2) 1.1017 0.000352 -0.0002 1.1015 26. B(H 23,C 2) 1.0949 -0.000833 0.0006 1.0955 27. B(H 24,C 3) 1.0986 -0.000057 0.0000 1.0986 28. B(H 25,C 3) 1.0979 0.000593 -0.0005 1.0974 29. B(H 26,C 4) 1.1066 0.000170 -0.0001 1.1064 30. B(H 27,C 6) 1.0996 0.000100 -0.0001 1.0995 31. B(H 28,C 6) 1.0993 -0.000161 0.0001 1.0994 32. B(H 29,C 6) 1.1022 0.000679 -0.0005 1.1016 33. B(H 30,C 7) 1.0998 0.000062 -0.0001 1.0997 34. B(H 31,C 7) 1.0960 0.000019 0.0000 1.0960 35. B(H 32,C 7) 1.1002 -0.000074 0.0000 1.1002 36. B(H 33,C 8) 1.1010 0.000102 -0.0001 1.1010 37. B(H 34,C 8) 1.1041 0.000011 -0.0000 1.1041 38. B(H 35,C 9) 1.1001 0.000490 -0.0004 1.0997 39. B(H 36,C 9) 1.1010 0.000093 -0.0000 1.1009 40. B(H 37,C 10) 1.1033 -0.000056 0.0001 1.1034 41. B(H 38,C 10) 1.0990 -0.000504 0.0004 1.0994 42. B(H 39,C 12) 1.1004 0.000775 -0.0003 1.1000 43. B(H 40,C 12) 1.0947 -0.000055 0.0000 1.0947 44. B(H 41,C 12) 1.1000 0.000521 -0.0003 1.0998 45. B(H 42,C 13) 1.0991 -0.000483 0.0005 1.0996 46. B(H 43,C 14) 1.0975 0.000168 -0.0001 1.0973 47. B(H 44,C 14) 1.0972 -0.000037 0.0000 1.0973 48. B(H 45,C 15) 1.0988 -0.000125 0.0002 1.0990 49. B(H 46,C 15) 1.0986 0.000487 -0.0001 1.0984 50. B(H 47,C 17) 1.0978 -0.000129 0.0002 1.0979 51. B(H 48,C 17) 1.1029 -0.000184 -0.0002 1.1026 52. B(H 49,C 17) 1.0998 -0.000511 0.0004 1.1003 53. B(H 50,C 18) 1.0960 -0.000119 0.0002 1.0961 54. B(H 51,C 19) 1.0921 0.000070 -0.0003 1.0918 55. B(H 52,C 19) 1.0910 0.000019 0.0000 1.0910 56. A(H 20,C 0,H 21) 110.31 0.000124 0.05 110.36 57. A(C 1,C 0,H 21) 110.46 -0.000504 0.30 110.75 58. A(C 1,C 0,H 20) 112.77 -0.000285 0.13 112.91 59. A(C 16,C 0,H 21) 106.01 -0.000194 -0.23 105.78 60. A(C 16,C 0,H 20) 111.80 0.000016 0.19 111.98 61. A(C 1,C 0,C 16) 105.19 0.000866 -0.47 104.72 62. A(C 0,C 1,C 2) 123.33 0.000396 -0.10 123.23 63. A(C 0,C 1,C 13) 118.48 -0.000472 0.19 118.66 64. A(C 2,C 1,C 13) 118.17 0.000074 -0.07 118.10 65. A(C 1,C 2,C 3) 106.50 -0.000756 0.09 106.59 66. A(C 1,C 2,H 22) 109.42 0.000157 -0.01 109.40 67. A(C 3,C 2,H 22) 107.00 0.000439 0.00 107.00 68. A(C 1,C 2,H 23) 112.55 0.000239 -0.04 112.50 69. A(C 3,C 2,H 23) 111.19 0.000088 -0.02 111.16 70. A(H 22,C 2,H 23) 109.98 -0.000165 -0.00 109.98 71. A(C 2,C 3,H 25) 106.28 0.000130 -0.05 106.23 72. A(H 24,C 3,H 25) 106.84 -0.000131 0.05 106.89 73. A(C 2,C 3,H 24) 109.27 -0.000425 -0.02 109.25 74. A(C 4,C 3,H 24) 111.85 -0.000134 -0.01 111.84 75. A(C 2,C 3,C 4) 111.02 0.000620 -0.01 111.01 76. A(C 4,C 3,H 25) 111.35 -0.000083 0.03 111.37 77. A(C 3,C 4,C 11) 111.71 -0.000077 0.00 111.71 78. A(C 5,C 4,H 26) 103.68 0.000011 0.00 103.68 79. A(C 3,C 4,C 5) 113.58 0.000042 -0.02 113.56 80. A(C 11,C 4,H 26) 104.93 0.000005 -0.03 104.90 81. A(C 5,C 4,C 11) 115.09 -0.000016 0.06 115.15 82. A(C 3,C 4,H 26) 106.75 0.000047 -0.02 106.73 83. A(C 4,C 5,C 7) 114.27 -0.000101 0.01 114.28 84. A(C 4,C 5,C 6) 108.75 0.000258 -0.03 108.72 85. A(C 6,C 5,C 8) 107.73 0.000124 -0.01 107.72 86. A(C 6,C 5,C 7) 107.54 -0.000194 0.05 107.58 87. A(C 7,C 5,C 8) 110.69 -0.000022 -0.01 110.67 88. A(C 4,C 5,C 8) 107.68 -0.000043 -0.01 107.67 89. A(H 28,C 6,H 29) 108.62 -0.000009 0.00 108.62 90. A(C 5,C 6,H 29) 111.48 -0.000217 0.03 111.52 91. A(H 27,C 6,H 28) 106.99 -0.000105 0.00 106.99 92. A(C 5,C 6,H 28) 112.41 0.000221 -0.05 112.37 93. A(C 5,C 6,H 27) 109.56 0.000047 -0.01 109.55 94. A(H 27,C 6,H 29) 107.57 0.000062 0.02 107.58 95. A(C 5,C 7,H 31) 113.78 -0.000051 -0.02 113.76 96. A(C 5,C 7,H 30) 108.91 0.000026 0.00 108.91 97. A(H 30,C 7,H 32) 106.84 -0.000121 0.01 106.85 98. A(H 30,C 7,H 31) 107.00 0.000037 -0.02 106.98 99. A(H 31,C 7,H 32) 108.14 0.000142 -0.02 108.12 100. A(C 5,C 7,H 32) 111.84 -0.000037 0.04 111.88 101. A(C 5,C 8,C 9) 114.15 0.000009 -0.03 114.11 102. A(C 9,C 8,H 34) 108.74 -0.000020 0.00 108.74 103. A(C 5,C 8,H 34) 108.32 0.000021 0.00 108.32 104. A(C 9,C 8,H 33) 110.27 0.000027 0.01 110.28 105. A(C 5,C 8,H 33) 108.70 -0.000019 0.01 108.72 106. A(H 33,C 8,H 34) 106.37 -0.000020 0.00 106.37 107. A(C 8,C 9,C 10) 111.32 0.000093 -0.02 111.30 108. A(C 10,C 9,H 36) 110.61 0.000092 -0.03 110.58 109. A(H 35,C 9,H 36) 105.63 -0.000101 0.04 105.67 110. A(C 8,C 9,H 36) 110.58 -0.000058 0.01 110.59 111. A(C 10,C 9,H 35) 108.58 0.000023 -0.00 108.58 112. A(C 8,C 9,H 35) 109.94 -0.000058 0.00 109.95 113. A(C 9,C 10,C 11) 111.25 -0.000184 0.09 111.34 114. A(C 9,C 10,H 38) 110.29 0.000082 -0.05 110.24 115. A(C 11,C 10,H 38) 110.33 -0.000011 -0.00 110.33 116. A(H 37,C 10,H 38) 107.24 -0.000009 -0.03 107.20 117. A(C 11,C 10,H 37) 108.87 0.000062 -0.02 108.85 118. A(C 9,C 10,H 37) 108.75 0.000069 0.01 108.76 119. A(C 10,C 11,C 13) 105.82 0.000505 0.11 105.93 120. A(C 12,C 11,C 13) 109.84 -0.000968 -0.11 109.73 121. A(C 4,C 11,C 13) 105.85 0.000402 -0.02 105.83 122. A(C 10,C 11,C 12) 110.57 -0.000139 0.04 110.61 123. A(C 4,C 11,C 12) 114.52 0.000051 0.06 114.58 124. A(C 4,C 11,C 10) 109.79 0.000198 -0.08 109.71 125. A(H 40,C 12,H 41) 107.38 -0.000036 -0.00 107.38 126. A(H 39,C 12,H 41) 107.63 -0.000011 0.03 107.66 127. A(C 11,C 12,H 41) 113.38 0.000045 -0.03 113.35 128. A(H 39,C 12,H 40) 105.79 0.000007 0.09 105.89 129. A(C 11,C 12,H 40) 110.81 -0.000037 0.07 110.88 130. A(C 11,C 12,H 39) 111.46 0.000028 -0.14 111.32 131. A(C 1,C 13,C 14) 115.57 0.000209 0.15 115.72 132. A(C 1,C 13,C 11) 102.43 0.000082 0.26 102.69 133. A(C 11,C 13,C 14) 113.97 -0.000735 0.22 114.18 134. A(C 14,C 13,H 42) 112.40 0.000058 -0.23 112.16 135. A(C 11,C 13,H 42) 102.00 0.000611 -0.10 101.90 136. A(C 1,C 13,H 42) 109.22 -0.000183 -0.30 108.93 137. A(C 13,C 14,C 15) 116.57 0.000306 0.10 116.67 138. A(H 43,C 14,H 44) 105.10 0.000165 -0.05 105.05 139. A(C 15,C 14,H 44) 110.08 -0.000071 0.08 110.16 140. A(C 13,C 14,H 44) 107.73 0.000092 -0.18 107.55 141. A(C 15,C 14,H 43) 107.97 -0.000203 -0.03 107.94 142. A(C 13,C 14,H 43) 108.80 -0.000301 0.06 108.86 143. A(C 14,C 15,C 16) 116.15 0.000082 -0.10 116.05 144. A(H 45,C 15,H 46) 106.41 0.000255 0.03 106.44 145. A(C 16,C 15,H 46) 108.13 -0.000222 -0.13 108.00 146. A(C 14,C 15,H 46) 107.16 -0.000301 0.19 107.35 147. A(C 16,C 15,H 45) 108.36 -0.000161 -0.01 108.36 148. A(C 14,C 15,H 45) 110.18 0.000356 0.02 110.20 149. A(C 0,C 16,C 17) 109.74 0.000438 0.30 110.03 150. A(C 0,C 16,C 15) 107.84 -0.000171 -0.50 107.35 151. A(C 17,C 16,C 18) 107.68 0.000152 -0.08 107.60 152. A(C 15,C 16,C 18) 113.38 -0.000347 0.17 113.55 153. A(C 0,C 16,C 18) 106.77 0.000066 -0.09 106.68 154. A(C 15,C 16,C 17) 111.30 -0.000103 0.21 111.51 155. A(H 48,C 17,H 49) 108.49 0.000169 -0.06 108.43 156. A(H 47,C 17,H 49) 107.84 -0.000013 -0.01 107.82 157. A(C 16,C 17,H 49) 111.39 0.000007 -0.01 111.39 158. A(H 47,C 17,H 48) 107.56 0.000046 -0.07 107.49 159. A(C 16,C 17,H 48) 112.18 0.000153 0.10 112.28 160. A(C 16,C 17,H 47) 109.22 -0.000364 0.04 109.26 161. A(C 19,C 18,H 50) 118.88 0.000238 -0.05 118.83 162. A(C 16,C 18,H 50) 114.83 0.000297 -0.31 114.52 163. A(C 16,C 18,C 19) 126.15 -0.000528 0.37 126.52 164. A(H 51,C 19,H 52) 116.80 -0.000012 -0.02 116.78 165. A(C 18,C 19,H 52) 120.42 0.000116 -0.11 120.32 166. A(C 18,C 19,H 51) 122.77 -0.000111 0.12 122.89 167. D(C 2,C 1,C 0,H 20) 1.07 -0.000114 0.20 1.27 168. D(C 13,C 1,C 0,H 20) -177.38 0.000002 -0.30 -177.68 169. D(C 2,C 1,C 0,C 16) -121.02 -0.000543 0.20 -120.82 170. D(C 2,C 1,C 0,H 21) 125.01 -0.000542 0.58 125.59 171. D(C 13,C 1,C 0,C 16) 60.53 -0.000427 -0.30 60.23 172. D(C 3,C 2,C 1,C 0) -114.84 0.000520 -0.80 -115.64 173. D(C 3,C 2,C 1,C 13) 63.62 0.000397 -0.30 63.32 174. D(H 23,C 2,C 1,C 0) 7.24 0.000265 -0.80 6.44 175. D(H 22,C 2,C 1,C 13) -51.71 0.000206 -0.34 -52.05 176. D(H 22,C 2,C 1,C 0) 129.83 0.000330 -0.84 128.99 177. D(H 24,C 3,C 2,H 22) -170.57 -0.000092 -0.01 -170.58 178. D(C 4,C 3,C 2,H 23) -174.27 0.000077 -0.01 -174.28 179. D(H 24,C 3,C 2,H 23) -50.45 0.000032 -0.03 -50.48 180. D(C 4,C 3,C 2,C 1) -51.33 -0.000069 -0.02 -51.35 181. D(H 24,C 3,C 2,C 1) 72.49 -0.000114 -0.04 72.45 182. D(C 4,C 3,C 2,H 22) 65.61 -0.000047 0.01 65.63 183. D(C 11,C 4,C 3,H 25) 174.49 0.000085 -0.02 174.47 184. D(C 11,C 4,C 3,C 2) 56.28 -0.000427 0.03 56.31 185. D(C 11,C 4,C 3,H 24) -66.05 -0.000229 0.06 -65.99 186. D(C 5,C 4,C 3,H 25) -53.30 0.000027 0.05 -53.26 187. D(C 5,C 4,C 3,C 2) -171.51 -0.000484 0.10 -171.41 188. D(C 5,C 4,C 3,H 24) 66.15 -0.000287 0.13 66.28 189. D(C 6,C 5,C 4,C 3) 61.09 0.000037 -0.06 61.02 190. D(C 7,C 5,C 4,H 26) -174.50 0.000083 -0.08 -174.58 191. D(C 7,C 5,C 4,C 3) -59.05 0.000166 -0.11 -59.16 192. D(C 7,C 5,C 4,C 11) 71.50 0.000078 -0.07 71.43 193. D(C 6,C 5,C 4,H 26) -54.37 -0.000045 -0.03 -54.40 194. D(C 6,C 5,C 4,C 11) -168.37 -0.000051 -0.02 -168.39 195. D(H 27,C 6,C 5,C 8) 51.11 -0.000157 0.22 51.33 196. D(H 27,C 6,C 5,C 7) -68.22 -0.000092 0.21 -68.01 197. D(H 27,C 6,C 5,C 4) 167.55 -0.000006 0.19 167.74 198. D(H 28,C 6,C 5,C 8) 169.93 -0.000118 0.19 170.11 199. D(H 28,C 6,C 5,C 7) 50.59 -0.000053 0.18 50.77 200. D(H 28,C 6,C 5,C 4) -73.63 0.000033 0.16 -73.48 201. D(H 31,C 7,C 5,C 8) 53.45 0.000037 -0.53 52.92 202. D(H 31,C 7,C 5,C 6) 170.88 0.000059 -0.53 170.35 203. D(H 31,C 7,C 5,C 4) -68.31 0.000184 -0.52 -68.83 204. D(H 30,C 7,C 5,C 8) -65.81 0.000005 -0.50 -66.30 205. D(H 30,C 7,C 5,C 6) 51.63 0.000027 -0.49 51.14 206. D(H 30,C 7,C 5,C 4) 172.44 0.000152 -0.48 171.95 207. D(H 33,C 8,C 5,C 7) 50.63 -0.000037 0.09 50.71 208. D(H 33,C 8,C 5,C 6) -66.68 0.000137 0.04 -66.64 209. D(H 33,C 8,C 5,C 4) 176.18 -0.000208 0.08 176.27 210. D(C 9,C 8,C 5,C 4) 52.64 -0.000236 0.08 52.72 211. D(C 9,C 8,C 5,C 6) 169.78 0.000109 0.04 169.82 212. D(C 9,C 8,C 5,C 7) -72.91 -0.000064 0.08 -72.83 213. D(H 35,C 9,C 8,H 34) -56.36 -0.000013 -0.04 -56.40 214. D(H 35,C 9,C 8,H 33) 59.90 -0.000033 -0.03 59.87 215. D(H 35,C 9,C 8,C 5) -177.41 -0.000030 -0.03 -177.44 216. D(C 10,C 9,C 8,H 34) 64.00 0.000038 -0.05 63.95 217. D(C 10,C 9,C 8,H 33) -179.74 0.000018 -0.04 -179.78 218. D(C 10,C 9,C 8,C 5) -57.04 0.000020 -0.04 -57.08 219. D(H 37,C 10,C 9,H 36) 173.47 -0.000011 -0.02 173.45 220. D(H 37,C 10,C 9,H 35) 58.00 0.000046 -0.05 57.95 221. D(H 37,C 10,C 9,C 8) -63.17 0.000045 -0.04 -63.21 222. D(C 11,C 10,C 9,C 8) 56.73 0.000053 0.00 56.73 223. D(C 11,C 10,C 9,H 35) 177.90 0.000054 -0.01 177.89 224. D(C 11,C 10,C 9,H 36) -66.63 -0.000003 0.02 -66.61 225. D(C 12,C 11,C 4,C 5) -70.86 0.000066 -0.12 -70.98 226. D(C 12,C 11,C 4,C 3) 60.58 0.000036 -0.09 60.49 227. D(C 10,C 11,C 4,H 26) -59.07 0.000071 -0.10 -59.16 228. D(C 10,C 11,C 4,C 5) 54.20 0.000079 -0.09 54.12 229. D(C 10,C 11,C 4,C 3) -174.36 0.000050 -0.06 -174.41 230. D(C 12,C 11,C 10,H 38) -50.07 -0.000000 0.16 -49.91 231. D(C 12,C 11,C 10,H 37) -167.50 -0.000019 0.21 -167.29 232. D(C 12,C 11,C 10,C 9) 72.68 -0.000031 0.15 72.83 233. D(C 4,C 11,C 10,H 38) -177.38 -0.000112 0.11 -177.27 234. D(C 4,C 11,C 10,H 37) 65.20 -0.000131 0.16 65.36 235. D(C 4,C 11,C 10,C 9) -54.63 -0.000143 0.10 -54.53 236. D(C 12,C 11,C 4,H 26) 175.87 0.000057 -0.14 175.74 237. D(H 40,C 12,C 11,C 13) -155.14 0.000101 -0.79 -155.93 238. D(H 40,C 12,C 11,C 10) -38.72 0.000056 -0.69 -39.42 239. D(H 40,C 12,C 11,C 4) 85.93 0.000248 -0.72 85.21 240. D(H 39,C 12,C 11,C 13) -37.61 0.000103 -0.72 -38.33 241. D(H 39,C 12,C 11,C 10) 78.81 0.000058 -0.62 78.19 242. D(H 39,C 12,C 11,C 4) -156.54 0.000251 -0.65 -157.19 243. D(C 14,C 13,C 11,C 10) -56.37 0.000225 0.38 -55.99 244. D(C 14,C 13,C 11,C 4) -172.87 -0.000415 0.43 -172.44 245. D(C 1,C 13,C 11,C 12) -62.57 -0.000045 -0.07 -62.63 246. D(C 1,C 13,C 11,C 10) 178.07 0.000341 -0.12 177.95 247. D(C 1,C 13,C 11,C 4) 61.57 -0.000299 -0.07 61.49 248. D(H 42,C 13,C 1,C 0) -142.44 0.000121 0.61 -141.83 249. D(C 14,C 13,C 1,C 2) 166.92 0.000314 -0.32 166.60 250. D(C 14,C 13,C 1,C 0) -14.55 0.000210 0.15 -14.40 251. D(C 11,C 13,C 1,C 2) -68.58 -0.000427 0.24 -68.34 252. D(C 14,C 13,C 11,C 12) 63.00 -0.000161 0.44 63.43 253. D(C 11,C 13,C 1,C 0) 109.96 -0.000532 0.71 110.67 254. D(H 43,C 14,C 13,H 42) -135.68 0.000097 1.21 -134.47 255. D(H 43,C 14,C 13,C 11) -20.25 0.000429 1.06 -19.19 256. D(H 43,C 14,C 13,C 1) 98.03 0.000123 1.70 99.73 257. D(C 15,C 14,C 13,H 42) 102.01 0.000391 1.12 103.13 258. D(C 15,C 14,C 13,C 11) -142.56 0.000722 0.97 -141.59 259. D(C 15,C 14,C 13,C 1) -24.28 0.000416 1.62 -22.67 260. D(H 45,C 15,C 14,H 44) 12.28 -0.000190 -3.61 8.68 0.28 261. D(H 45,C 15,C 14,H 43) 126.50 -0.000143 -3.64 122.85 0.29 262. D(H 45,C 15,C 14,C 13) -110.76 -0.000488 -3.51 -114.27 0.28 263. D(C 16,C 15,C 14,H 44) 135.95 -0.000048 -3.67 132.28 0.29 264. D(C 16,C 15,C 14,H 43) -109.84 -0.000001 -3.71 -113.55 0.29 265. D(C 16,C 15,C 14,C 13) 12.91 -0.000346 -3.58 9.33 0.29 266. D(C 17,C 16,C 15,H 45) 35.93 -0.000271 3.26 39.19 267. D(C 17,C 16,C 15,C 14) -88.67 -0.000675 3.31 -85.37 268. D(C 0,C 16,C 15,H 46) -88.69 0.000197 3.39 -85.30 269. D(C 0,C 16,C 15,H 45) 156.35 0.000096 3.43 159.78 270. D(C 0,C 16,C 15,C 14) 31.74 -0.000308 3.48 35.22 271. D(C 17,C 16,C 0,H 21) 171.31 0.000112 -1.49 169.83 272. D(C 17,C 16,C 0,H 20) -68.45 0.000150 -1.47 -69.92 273. D(C 17,C 16,C 0,C 1) 54.27 0.000373 -1.51 52.77 274. D(C 15,C 16,C 0,H 21) 49.92 0.000083 -1.61 48.31 275. D(C 15,C 16,C 0,H 20) 170.16 0.000120 -1.59 168.56 276. D(C 17,C 16,C 15,H 46) 150.89 -0.000170 3.22 154.11 277. D(C 15,C 16,C 0,C 1) -67.12 0.000343 -1.63 -68.75 278. D(H 48,C 17,C 16,C 18) 177.40 -0.000326 -0.37 177.02 279. D(H 48,C 17,C 16,C 15) 52.55 0.000073 -0.66 51.88 280. D(H 48,C 17,C 16,C 0) -66.75 0.000068 -0.37 -67.11 281. D(H 47,C 17,C 16,C 18) 58.24 -0.000238 -0.38 57.87 282. D(H 47,C 17,C 16,C 15) -66.60 0.000161 -0.66 -67.27 283. D(H 47,C 17,C 16,C 0) 174.10 0.000155 -0.37 173.73 284. D(H 50,C 18,C 16,C 15) -166.34 0.000708 -4.30 -170.64 285. D(H 50,C 18,C 16,C 0) -47.72 0.000339 -4.87 -52.59 286. D(C 19,C 18,C 16,C 17) -105.46 0.000846 -4.83 -110.29 287. D(C 19,C 18,C 16,C 15) 18.13 0.000592 -4.51 13.62 288. D(C 19,C 18,C 16,C 0) 136.75 0.000223 -5.09 131.66 289. D(H 52,C 19,C 18,H 50) 0.78 -0.000092 0.00 0.78 290. D(H 52,C 19,C 18,C 16) 176.14 0.000028 0.22 176.36 291. D(H 51,C 19,C 18,H 50) -177.93 0.000306 -0.15 -178.08 292. D(H 51,C 19,C 18,C 16) -2.57 0.000426 0.07 -2.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 0.413 %) Internal coordinates : 0.000 s ( 0.030 %) B/P matrices and projection : 0.008 s ( 5.316 %) Hessian update/contruction : 0.137 s (90.263 %) Making the step : 0.004 s ( 2.761 %) Converting the step to Cartesian: 0.001 s ( 0.438 %) Storing new data : 0.000 s ( 0.035 %) Checking convergence : 0.000 s ( 0.033 %) Final printing : 0.001 s ( 0.704 %) Total time : 0.152 s Time for energy+gradient : 70.937 s Time for complete geometry iter : 1133.160 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.079872 -1.042270 -0.880513 C 1.020974 -0.896816 0.107108 C 0.239285 -2.025268 0.618178 C -1.240583 -1.788808 0.159242 C -1.712340 -0.388642 0.534925 C -3.239720 -0.159855 0.298562 C -4.027436 -1.148610 1.171934 C -3.690998 -0.363248 -1.154670 C -3.579381 1.264189 0.779360 C -2.696080 2.351102 0.179280 C -1.216256 2.087132 0.467708 C -0.782643 0.707272 -0.051610 C -0.688572 0.711775 -1.581438 C 0.705307 0.427724 0.595978 C 1.741874 1.517485 0.284816 C 3.191797 1.038236 -0.003166 C 3.380647 -0.476425 -0.163748 C 3.576120 -1.168215 1.197090 C 4.556731 -0.849668 -1.039874 C 5.535273 -0.040159 -1.439768 H 2.212885 -2.078820 -1.214640 H 1.901715 -0.380205 -1.745093 H 0.242354 -2.003624 1.719476 H 0.614428 -2.990883 0.261730 H -1.317949 -1.969878 -0.921587 H -1.842732 -2.560360 0.655729 H -1.601027 -0.298766 1.632062 H -5.088533 -0.860894 1.187854 H -3.979193 -2.177276 0.786957 H -3.666040 -1.145159 2.212570 H -4.789279 -0.324188 -1.195636 H -3.317555 0.402382 -1.844353 H -3.392194 -1.348444 -1.542666 H -4.638577 1.468276 0.558847 H -3.479329 1.292512 1.878558 H -2.966237 3.329853 0.601687 H -2.869768 2.436780 -0.904478 H -1.055307 2.124213 1.558671 H -0.594908 2.876145 0.020346 H 0.239005 1.194014 -1.923701 H -1.507140 1.290797 -2.020907 H -0.724022 -0.294703 -2.023282 H 0.477351 0.366566 1.669906 H 1.398820 2.096556 -0.581844 H 1.737291 2.227266 1.121581 H 3.871822 1.390427 0.785114 H 3.518031 1.521716 -0.933977 H 4.534236 -0.851739 1.629901 H 2.784016 -0.904890 1.917506 H 3.599828 -2.263073 1.090836 H 4.612392 -1.913575 -1.297732 H 5.562576 1.023316 -1.194246 H 6.369166 -0.431272 -2.024581 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 3.930389 -1.969604 -1.663929 1 C 6.0000 0 12.011 1.929361 -1.694736 0.202405 2 C 6.0000 0 12.011 0.452184 -3.827202 1.168186 3 C 6.0000 0 12.011 -2.344363 -3.380358 0.300924 4 C 6.0000 0 12.011 -3.235854 -0.734427 1.010862 5 C 6.0000 0 12.011 -6.122183 -0.302083 0.564200 6 C 6.0000 0 12.011 -7.610750 -2.170559 2.214634 7 C 6.0000 0 12.011 -6.974975 -0.686440 -2.182009 8 C 6.0000 0 12.011 -6.764051 2.388972 1.472776 9 C 6.0000 0 12.011 -5.094853 4.442940 0.338789 10 C 6.0000 0 12.011 -2.298391 3.944107 0.883840 11 C 6.0000 0 12.011 -1.478982 1.336551 -0.097529 12 C 6.0000 0 12.011 -1.301212 1.345059 -2.988484 13 C 6.0000 0 12.011 1.332838 0.808282 1.126235 14 C 6.0000 0 12.011 3.291666 2.867631 0.538225 15 C 6.0000 0 12.011 6.031623 1.961981 -0.005984 16 C 6.0000 0 12.011 6.388498 -0.900312 -0.309438 17 C 6.0000 0 12.011 6.757887 -2.207606 2.262173 18 C 6.0000 0 12.011 8.610973 -1.605641 -1.965078 19 C 6.0000 0 12.011 10.460150 -0.075890 -2.720767 20 H 1.0000 0 1.008 4.181746 -3.928400 -2.295337 21 H 1.0000 0 1.008 3.593721 -0.718483 -3.297749 22 H 1.0000 0 1.008 0.457982 -3.786300 3.249339 23 H 1.0000 0 1.008 1.161100 -5.651950 0.494599 24 H 1.0000 0 1.008 -2.490562 -3.722530 -1.741546 25 H 1.0000 0 1.008 -3.482258 -4.838379 1.239149 26 H 1.0000 0 1.008 -3.025503 -0.564586 3.084150 27 H 1.0000 0 1.008 -9.615935 -1.626854 2.244719 28 H 1.0000 0 1.008 -7.519585 -4.114456 1.487133 29 H 1.0000 0 1.008 -6.927812 -2.164037 4.181151 30 H 1.0000 0 1.008 -9.050426 -0.612626 -2.259424 31 H 1.0000 0 1.008 -6.269270 0.760392 -3.485322 32 H 1.0000 0 1.008 -6.410317 -2.548190 -2.915216 33 H 1.0000 0 1.008 -8.765640 2.774640 1.056068 34 H 1.0000 0 1.008 -6.574978 2.442493 3.549959 35 H 1.0000 0 1.008 -5.605375 6.292510 1.137024 36 H 1.0000 0 1.008 -5.423076 4.604847 -1.709215 37 H 1.0000 0 1.008 -1.994242 4.014181 2.945462 38 H 1.0000 0 1.008 -1.124213 5.435126 0.038448 39 H 1.0000 0 1.008 0.451654 2.256360 -3.635269 40 H 1.0000 0 1.008 -2.848083 2.439254 -3.818961 41 H 1.0000 0 1.008 -1.368203 -0.556908 -3.823448 42 H 1.0000 0 1.008 0.902063 0.692709 3.155664 43 H 1.0000 0 1.008 2.643386 3.961916 -1.099526 44 H 1.0000 0 1.008 3.283005 4.208922 2.119481 45 H 1.0000 0 1.008 7.316682 2.627526 1.483651 46 H 1.0000 0 1.008 6.648115 2.875627 -1.764960 47 H 1.0000 0 1.008 8.568464 -1.609554 3.080066 48 H 1.0000 0 1.008 5.261027 -1.709995 3.623560 49 H 1.0000 0 1.008 6.802689 -4.276589 2.061381 50 H 1.0000 0 1.008 8.716157 -3.616133 -2.452358 51 H 1.0000 0 1.008 10.511744 1.933788 -2.256798 52 H 1.0000 0 1.008 12.035980 -0.814987 -3.825904 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.455272804455 0.00000000 0.00000000 C 2 1 0 1.464798360031 123.23547794 0.00000000 C 3 2 1 1.567337147759 106.58755435 244.35636423 C 4 3 2 1.524518874046 111.01309689 308.65254447 C 5 4 3 1.562401962632 113.56057578 188.58812644 C 6 5 4 1.536525791485 108.72034763 61.02234808 C 6 5 4 1.535220562850 114.27795576 300.83864768 C 6 5 4 1.540921858089 107.67452726 177.46078506 C 9 6 5 1.523711656312 114.11456440 52.72295206 C 10 9 6 1.530604352575 111.29900793 302.91547275 C 11 10 9 1.536790195417 111.34395365 56.73112145 C 12 11 10 1.532723530080 110.60757377 72.83073852 C 2 1 3 1.446736253890 118.65894547 181.04512318 C 14 2 1 1.535861782868 115.71487035 345.60026496 C 15 14 2 1.553991712669 116.64324943 337.33830093 C 16 15 14 1.534811701597 116.01096526 9.33460586 C 17 16 15 1.539046260629 111.51271480 274.63411316 C 17 16 15 1.513301099318 113.55335619 152.87544378 C 19 17 16 1.331452594407 126.51976724 13.62825147 H 1 2 3 1.097163967561 112.91182174 1.26681455 H 1 2 3 1.103434859291 110.75027510 125.59502025 H 3 2 1 1.101515684079 109.40286483 128.98995306 H 3 2 1 1.095535706447 112.50499816 6.44069922 H 4 3 2 1.098618522706 109.25033475 72.45058803 H 4 3 2 1.097439550197 106.23203416 187.42568220 H 5 4 3 1.106425462425 106.72817550 302.19341837 H 7 6 5 1.099528286429 109.54735009 167.74048795 H 7 6 5 1.099403590199 112.36849599 286.52218742 H 7 6 5 1.101608510074 111.51507443 48.75756298 H 8 6 5 1.099738874809 108.91204243 171.95221127 H 8 6 5 1.096044368720 113.76224476 291.16879101 H 8 6 5 1.100198017548 111.87781359 54.06062700 H 9 6 5 1.100986997487 108.71581122 176.26737595 H 9 6 5 1.104105408758 108.32241179 291.45828638 H 10 9 6 1.099711263020 109.94924157 182.56301022 H 10 9 6 1.100925781603 110.59394143 66.24574328 H 11 10 9 1.103395049104 108.75667382 296.79158607 H 11 10 9 1.099431141337 110.24035451 179.52550386 H 13 12 11 1.100044770452 111.32076758 78.18537149 H 13 12 11 1.094740003578 110.87561286 320.58279186 H 13 12 11 1.099763775692 113.34936349 199.73260292 H 14 2 1 1.099556556455 108.92608151 218.17039443 H 15 14 2 1.097319475298 108.87170994 99.73318054 H 15 14 2 1.097262193720 107.55736192 213.05765201 H 16 15 14 1.099025827516 110.21634406 245.73417298 H 16 15 14 1.098448705897 107.36155659 130.19808357 H 18 17 16 1.097938061573 109.25833649 292.72465378 H 18 17 16 1.102618268918 112.27952195 51.87736533 H 18 17 16 1.100257813333 111.38504158 173.71023805 H 19 17 16 1.096123244618 114.52263655 189.37137734 H 20 19 17 1.091790377324 122.89213582 357.50109432 H 20 19 17 1.091033647970 120.31582195 176.35746995 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.750067050564 0.00000000 0.00000000 C 2 1 0 2.768067741876 123.23547794 0.00000000 C 3 2 1 2.961837968786 106.58755435 244.35636423 C 4 3 2 2.880923157940 111.01309689 308.65254447 C 5 4 3 2.952511820476 113.56057578 188.58812644 C 6 5 4 2.903612943613 108.72034763 61.02234808 C 6 5 4 2.901146418950 114.27795576 300.83864768 C 6 5 4 2.911920305561 107.67452726 177.46078506 C 9 6 5 2.879397737493 114.11456440 52.72295206 C 10 9 6 2.892423045755 111.29900793 302.91547275 C 11 10 9 2.904112594634 111.34395365 56.73112145 C 12 11 10 2.896427710868 110.60757377 72.83073852 C 2 1 3 2.733935307867 118.65894547 181.04512318 C 14 2 1 2.902358149177 115.71487035 345.60026496 C 15 14 2 2.936618751328 116.64324943 337.33830093 C 16 15 14 2.900373783155 116.01096526 9.33460586 C 17 16 15 2.908375940024 111.51271480 274.63411316 C 17 16 15 2.859724635872 113.55335619 152.87544378 C 19 17 16 2.516080763729 126.51976724 13.62825147 H 1 2 3 2.073339422697 112.91182174 1.26681455 H 1 2 3 2.085189690681 110.75027510 125.59502025 H 3 2 1 2.081562975128 109.40286483 128.98995306 H 3 2 1 2.070262455117 112.50499816 6.44069922 H 4 3 2 2.076088133568 109.25033475 72.45058803 H 4 3 2 2.073860198406 106.23203416 187.42568220 H 5 4 3 2.090841111581 106.72817550 302.19341837 H 7 6 5 2.077807337851 109.54735009 167.74048795 H 7 6 5 2.077571696126 112.36849599 286.52218742 H 7 6 5 2.081738390837 111.51507443 48.75756298 H 8 6 5 2.078205292217 108.91204243 171.95221127 H 8 6 5 2.071223687507 113.76224476 291.16879101 H 8 6 5 2.079072946248 111.87781359 54.06062700 H 9 6 5 2.080563902259 108.71581122 176.26737595 H 9 6 5 2.086456845533 108.32241179 291.45828638 H 10 9 6 2.078153113496 109.94924157 182.56301022 H 10 9 6 2.080448221003 110.59394143 66.24574328 H 11 10 9 2.085114460331 108.75667382 296.79158607 H 11 10 9 2.077623760231 110.24035451 179.52550386 H 13 12 11 2.078783351207 111.32076758 78.18537149 H 13 12 11 2.068758794611 110.87561286 320.58279186 H 13 12 11 2.078252348065 113.34936349 199.73260292 H 14 2 1 2.077860760457 108.92608151 218.17039443 H 15 14 2 2.073633289732 108.87170994 99.73318054 H 15 14 2 2.073525043236 107.55736192 213.05765201 H 16 15 14 2.076857828111 110.21634406 245.73417298 H 16 15 14 2.075767226305 107.36155659 130.19808357 H 18 17 16 2.074802248381 109.25833649 292.72465378 H 18 17 16 2.083646558513 112.27952195 51.87736533 H 18 17 16 2.079185943906 111.38504158 173.71023805 H 19 17 16 2.071372741352 114.52263655 189.37137734 H 20 19 17 2.063184808794 122.89213582 357.50109432 H 20 19 17 2.061754797557 120.31582195 176.35746995 ************************************************************ * 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 ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 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 ... 1.0e-14 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 20379 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 47748 la=0 lb=0: 7010 shell pairs la=1 lb=0: 7799 shell pairs la=1 lb=1: 2195 shell pairs la=2 lb=0: 2076 shell pairs la=2 lb=1: 1141 shell pairs la=2 lb=2: 158 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= 1750.587096324849 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.410e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.028 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-12 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 ... 553613 Total number of batches ... 8669 Average number of points per batch ... 63 Average number of grid points per atom ... 10446 -------------------- 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-12 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 ... 57672 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1088 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-12 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 ... 124778 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2354 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-12 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 ... 242622 Total number of batches ... 1926 Average number of points per batch ... 125 Average number of grid points per atom ... 4578 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 118.1 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 (tsopt_step1to3_image29.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 37.4 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 -780.7657223172332124 0.00e+00 1.05e-04 6.16e-03 2.68e-02 0.700 4.2 2 -780.7669229078851458 -1.20e-03 9.61e-05 5.93e-03 2.22e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7679376352534746 -1.01e-03 8.73e-05 5.66e-03 1.78e-02 0.700 1.9 4 -780.7687441960242722 -8.07e-04 2.35e-04 1.54e-02 1.34e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7710609020409720 -2.32e-03 2.56e-05 1.25e-03 1.61e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7710839536193816 -2.31e-05 1.65e-05 9.69e-04 4.04e-04 4.1 7 -780.7710895784189233 -5.62e-06 8.42e-06 4.31e-04 1.32e-04 2.8 8 -780.7710902677313243 -6.89e-07 2.61e-06 1.03e-04 1.66e-05 2.7 9 -780.7710902802245982 -1.25e-08 1.28e-06 5.94e-05 1.28e-05 2.5 10 -780.7710903095253343 -2.93e-08 2.96e-07 1.01e-05 1.83e-06 2.4 11 -780.7710903100642099 -5.39e-10 1.47e-07 5.55e-06 1.62e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 5.311 sec) Old exchange energy : -62.112245233 Eh New exchange energy : -62.112225799 Eh Exchange energy change after final integration : 0.000019433 Eh Total energy after final integration : -780.771070877 Eh **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77107087661886 Eh -21245.86096 eV Components: Nuclear Repulsion : 1750.58709632484852 Eh 47635.89665 eV Electronic Energy : -2531.35818663491273 Eh -68881.75814 eV One Electron Energy: -4510.22975994589797 Eh -122729.59122 eV Two Electron Energy: 1978.87157331098524 Eh 53847.83308 eV Virial components: Potential Energy : -1551.93777260294519 Eh -42230.37374 eV Kinetic Energy : 771.16670172632621 Eh 20984.51279 eV Virial Ratio : 2.01245433591569 DFT components: N(Alpha) : 75.999951906277 electrons N(Beta) : 75.999951906277 electrons N(Total) : 151.999903812553 electrons E(XC) : -58.010248762650 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3888e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.5456e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.4733e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.6058e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.6239e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.2863e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 34 sec Finished LeanSCF after 35.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2398, -0.0185, 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: 35.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771070876619 ------------------------- -------------------- ************************************************************ * 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 ( 0.5 sec) COSX-gradient ... done ( 18.9 sec) XC gradient ... done ( 3.7 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000221519 0.000298470 -0.000197883 2 C : -0.000098111 0.000085304 0.000308979 3 C : 0.000011233 -0.000612584 -0.000370253 4 C : 0.000383817 0.000272181 -0.000145905 5 C : 0.000177123 0.000011519 -0.000255987 6 C : -0.000122931 -0.000015484 0.000125299 7 C : -0.000050761 -0.000145448 -0.000616720 8 C : -0.000011258 -0.000116409 0.000031081 9 C : -0.000062445 0.000132853 -0.000073903 10 C : 0.000054192 -0.000316044 -0.000032273 11 C : 0.000299863 0.000229024 -0.000124541 12 C : -0.000149503 0.000003165 -0.000134000 13 C : -0.000289814 0.000124849 0.000458173 14 C : -0.000181733 -0.000228428 0.000378709 15 C : 0.000252879 0.000137249 0.000132861 16 C : -0.000124323 -0.000308443 0.000017690 17 C : -0.000062198 0.000069198 -0.000029472 18 C : 0.000294123 -0.000199157 0.000049352 19 C : -0.000339325 0.000028636 -0.000107982 20 C : 0.000179148 0.000049236 0.000105213 21 H : -0.000026009 -0.000267602 0.000102288 22 H : -0.000146417 -0.000088012 0.000066198 23 H : -0.000024302 0.000049931 0.000179925 24 H : -0.000106579 0.000348434 0.000260836 25 H : -0.000035739 -0.000024270 0.000043863 26 H : -0.000231535 -0.000193496 0.000084803 27 H : -0.000022517 0.000028717 0.000088510 28 H : -0.000046972 0.000024100 0.000042738 29 H : -0.000096886 0.000068010 0.000046717 30 H : 0.000162909 0.000036574 0.000309244 31 H : -0.000029304 0.000018632 -0.000018816 32 H : 0.000062210 -0.000014565 0.000008883 33 H : -0.000047609 0.000008480 0.000048626 34 H : -0.000044273 0.000010975 -0.000032939 35 H : -0.000006321 0.000014046 0.000002352 36 H : -0.000083951 0.000236820 0.000035139 37 H : -0.000053616 0.000021676 -0.000039774 38 H : -0.000035023 -0.000020909 -0.000025318 39 H : -0.000129233 -0.000181338 0.000141923 40 H : 0.000411829 0.000038471 -0.000100184 41 H : 0.000099457 0.000078157 0.000015989 42 H : -0.000014811 -0.000234106 -0.000113504 43 H : 0.000093267 0.000034296 -0.000229444 44 H : -0.000138823 0.000111013 0.000002130 45 H : 0.000022754 -0.000086608 0.000041457 46 H : 0.000058581 0.000048709 -0.000158830 47 H : -0.000010961 0.000050239 -0.000269645 48 H : -0.000059602 0.000053020 -0.000087333 49 H : 0.000106650 0.000012422 -0.000019585 50 H : 0.000013579 0.000261687 0.000027531 51 H : -0.000150656 0.000112348 -0.000184483 52 H : 0.000085373 -0.000064013 0.000195427 53 H : 0.000043036 0.000008474 0.000016837 Difference to translation invariance: : 0.0000000001 -0.0000000000 -0.0000000001 Difference to rotation invariance: : -0.0005434790 0.0000722380 -0.0002962904 Norm of the Cartesian gradient ... 0.0021063634 RMS gradient ... 0.0001670455 MAX gradient ... 0.0006167199 ------- TIMINGS ------- Total SCF gradient time .... 23.228 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.147 sec ( 0.6%) RI-J Coulomb gradient .... 0.470 sec ( 2.0%) COSX gradient .... 18.883 sec ( 81.3%) XC gradient .... 3.726 sec ( 16.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 112.9 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 .... -780.771070877 Eh Current gradient norm .... 0.002106363 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: -0.001309652 0.002404739 0.002977911 0.003633724 0.004275481 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 -0.00130965 and components: 1. -0.00440052 2. 0.00144384 3. -0.00216530 4. 0.00184228 5. 0.00019617 6. 0.00002308 7. 0.00034052 8. 0.00016073 9. 0.00042227 10. -0.00022887 11. -0.00088408 12. 0.00091684 13. 0.00132809 14. -0.00619714 15. 0.00028911 16. -0.01188934 17. -0.00544530 18. 0.01136474 19. 0.01451969 20. 0.00089765 21. 0.00137448 22. -0.00006042 23. -0.00062537 24. -0.00177620 25. 0.00131396 26. 0.00025387 27. -0.00069435 28. -0.00008869 29. -0.00011933 30. 0.00004106 31. 0.00005026 32. -0.00006007 33. 0.00002249 34. -0.00008943 35. -0.00021964 36. -0.00002499 37. 0.00007018 38. -0.00002082 39. -0.00001667 40. 0.00013168 41. 0.00087172 42. -0.00182064 43. -0.00040201 44. -0.00014210 45. 0.00066016 46. 0.00196314 47. -0.00007777 48. -0.00003411 49. -0.00203411 50. -0.00007531 51. -0.00035380 52. 0.00017122 53. -0.00010484 54. -0.00023286 55. 0.00017060 56. 0.00883838 57. 0.00580485 58. 0.00848571 59. 0.00089012 60. -0.00802796 61. -0.01748622 62. 0.01416059 63. -0.01725056 64. 0.00353643 65. 0.01501811 66. -0.01186572 67. -0.00213155 68. -0.00023108 69. 0.00266680 70. -0.00331105 71. 0.00225066 72. -0.00069415 73. -0.00277180 74. -0.00196797 75. 0.00519436 76. -0.00206529 77. -0.00255112 78. 0.00016915 79. -0.00113423 80. 0.00121066 81. 0.00078323 82. 0.00220507 83. 0.00139258 84. -0.00096899 85. 0.00043547 86. -0.00095662 87. -0.00084008 88. 0.00088569 89. -0.00012324 90. 0.00021307 91. 0.00003404 92. -0.00032795 93. 0.00023382 94. -0.00002600 95. 0.00074128 96. -0.00058280 97. -0.00038205 98. -0.00024557 99. 0.00002376 100. 0.00035287 101. 0.00051439 102. -0.00011367 103. 0.00023175 104. -0.00014855 105. -0.00046033 106. -0.00005130 107. -0.00138427 108. 0.00080167 109. 0.00011501 110. 0.00003930 111. 0.00044910 112. 0.00007369 113. 0.00068673 114. 0.00267099 115. -0.00340410 116. 0.00048839 117. 0.00037330 118. -0.00081363 119. -0.00184617 120. 0.00960256 121. -0.00499680 122. -0.00207219 123. -0.00715387 124. 0.00683717 125. 0.00023043 126. -0.00151377 127. 0.00092212 128. -0.00164450 129. -0.00268350 130. 0.00441382 131. -0.02518937 132. -0.00375958 133. 0.00579404 134. 0.00862233 135. 0.00568788 136. 0.01198594 137. -0.01984146 138. 0.00312735 139. -0.00272183 140. 0.01555766 141. 0.00607569 142. -0.00009322 143. -0.00810909 144. -0.00200614 145. 0.01529115 146. -0.01769289 147. 0.00428732 148. 0.00856120 149. -0.00749517 150. 0.01210677 151. -0.00387039 152. 0.01006318 153. -0.00626658 154. -0.00514007 155. 0.00134754 156. 0.00057703 157. 0.00067022 158. -0.00081416 159. -0.00033758 160. -0.00144572 161. -0.00277804 162. -0.00174978 163. 0.00376859 164. -0.00022580 165. -0.00161771 166. 0.00178391 167. 0.05792268 168. 0.04138006 169. 0.07448291 170. 0.07996221 171. 0.05794029 172. -0.04930872 173. -0.03306707 174. -0.03598553 175. -0.03266579 176. -0.04890744 177. 0.02766879 178. 0.02474717 179. 0.02384324 180. 0.03589278 181. 0.03498884 182. 0.02857272 183. -0.01047284 184. -0.01533336 185. -0.01409261 186. -0.01283179 187. -0.01769231 188. -0.01645156 189. 0.01232962 190. 0.01115058 191. 0.01333635 192. 0.00921871 193. 0.01014384 194. 0.00821197 195. 0.00287806 196. 0.00415525 197. 0.00364690 198. 0.00286784 199. 0.00414504 200. 0.00363668 201. 0.00331533 202. 0.00281182 203. 0.00178636 204. 0.00355877 205. 0.00305526 206. 0.00202980 207. 0.00089950 208. 0.00226063 209. 0.00270702 210. 0.00288940 211. 0.00244300 212. 0.00108187 213. -0.00463787 214. -0.00484882 215. -0.00519454 216. -0.00492425 217. -0.00513521 218. -0.00548093 219. -0.00231599 220. -0.00315560 221. -0.00267270 222. -0.00231573 223. -0.00279863 224. -0.00195902 225. -0.01039566 226. -0.01379614 227. -0.01440662 228. -0.01306049 229. -0.01646097 230. 0.00168052 231. 0.00283236 232. 0.00317702 233. 0.00739747 234. 0.00854931 235. 0.00889397 236. -0.01174179 237. -0.02081837 238. -0.01854419 239. -0.01656939 240. -0.02178902 241. -0.01951485 242. -0.01754005 243. -0.00151903 244. -0.00615184 245. 0.03076892 246. 0.02921063 247. 0.02457782 248. 0.02900816 249. 0.01497108 250. 0.03083101 251. 0.00431917 252. 0.00003925 253. 0.02017911 254. -0.20958113 255. -0.19246211 256. -0.21236713 257. -0.20330459 258. -0.18618557 259. -0.20609059 260. 0.28394617 261. 0.28955860 262. 0.28027780 263. 0.29065943 264. 0.29627185 265. 0.28699105 266. -0.17857700 267. -0.18755328 268. -0.17529593 269. -0.18308047 270. -0.19205675 271. 0.02008627 272. 0.02688069 273. 0.02127396 274. 0.02327626 275. 0.03007067 276. -0.17079246 277. 0.02446395 278. -0.00181705 279. -0.00838262 280. -0.01534514 281. 0.00037079 282. -0.00619479 283. -0.01315730 284. 0.01987471 285. 0.03652064 286. 0.03454679 287. 0.03186292 288. 0.04850885 289. 0.00366595 290. -0.00872444 291. 0.00727730 292. -0.00511309 Lambda that maximizes along the TS mode: 0.00012173 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00036077 step = 0.00036077 In cycle 2: lambdaN = -0.00036492 step = 0.00000415 In cycle 3: lambdaN = -0.00036492 step = 0.00000000 Lambda that minimizes along all other modes: -0.00036492 Calculated stepsize too large ( 0.4240 > 0.3000). Scaled with 0.7076. 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)= 0.0462980823 RMS(Int)= 0.0175814742 Iter 5: RMS(Cart)= 0.0000002101 RMS(Int)= 0.0000000875 done Storing new coordinates .... done The predicted energy change is .... -0.000117261 Previously predicted energy change .... -0.000221752 Actually observed energy change .... -0.000223408 Ratio of predicted to observed change .... 1.007467176 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002234077 0.0000050000 NO RMS gradient 0.0001501978 0.0001000000 NO MAX gradient 0.0006347895 0.0003000000 NO RMS step 0.0175561721 0.0020000000 NO MAX step 0.0934954212 0.0040000000 NO ........................................................ Max(Bonds) 0.0042 Max(Angles) 0.46 Max(Dihed) 5.36 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4553 0.000240 -0.0010 1.4542 2. B(C 2,C 1) 1.4648 0.000245 0.0000 1.4648 3. B(C 3,C 2) 1.5673 0.000117 -0.0003 1.5670 4. B(C 4,C 3) 1.5245 0.000072 0.0000 1.5245 5. B(C 5,C 4) 1.5624 0.000243 -0.0005 1.5619 6. B(C 6,C 5) 1.5365 -0.000096 0.0001 1.5367 7. B(C 7,C 5) 1.5352 -0.000042 0.0000 1.5353 8. B(C 8,C 5) 1.5409 0.000096 -0.0002 1.5408 9. B(C 9,C 8) 1.5237 -0.000018 0.0000 1.5237 10. B(C 10,C 9) 1.5306 0.000145 -0.0003 1.5303 11. B(C 11,C 10) 1.5368 -0.000016 0.0000 1.5368 12. B(C 11,C 4) 1.5522 -0.000169 0.0006 1.5528 13. B(C 12,C 11) 1.5327 -0.000251 0.0002 1.5329 14. B(C 13,C 11) 1.6467 -0.000091 -0.0042 1.6425 15. B(C 13,C 1) 1.4467 -0.000141 0.0014 1.4481 16. B(C 14,C 13) 1.5359 0.000162 0.0008 1.5367 17. B(C 15,C 14) 1.5540 0.000066 0.0007 1.5547 18. B(C 16,C 15) 1.5348 -0.000147 -0.0024 1.5324 19. B(C 16,C 0) 1.5893 -0.000028 0.0024 1.5918 20. B(C 17,C 16) 1.5390 -0.000041 -0.0004 1.5387 21. B(C 18,C 16) 1.5133 -0.000192 -0.0007 1.5126 22. B(C 19,C 18) 1.3315 0.000132 -0.0000 1.3314 23. B(H 20,C 0) 1.0972 0.000217 -0.0003 1.0969 24. B(H 21,C 0) 1.1034 -0.000079 0.0000 1.1035 25. B(H 22,C 2) 1.1015 0.000178 0.0000 1.1015 26. B(H 23,C 2) 1.0955 -0.000427 0.0004 1.0960 27. B(H 24,C 3) 1.0986 -0.000034 0.0000 1.0986 28. B(H 25,C 3) 1.0974 0.000300 -0.0004 1.0971 29. B(H 26,C 4) 1.1064 0.000087 -0.0001 1.1063 30. B(H 27,C 6) 1.0995 0.000052 -0.0001 1.0995 31. B(H 28,C 6) 1.0994 -0.000081 0.0001 1.0995 32. B(H 29,C 6) 1.1016 0.000344 -0.0004 1.1012 33. B(H 30,C 7) 1.0997 0.000030 -0.0000 1.0997 34. B(H 31,C 7) 1.0960 0.000007 0.0000 1.0960 35. B(H 32,C 7) 1.1002 -0.000038 0.0000 1.1002 36. B(H 33,C 8) 1.1010 0.000051 -0.0000 1.1009 37. B(H 34,C 8) 1.1041 0.000003 0.0000 1.1041 38. B(H 35,C 9) 1.0997 0.000245 -0.0003 1.0994 39. B(H 36,C 9) 1.1009 0.000046 -0.0000 1.1009 40. B(H 37,C 10) 1.1034 -0.000028 0.0001 1.1035 41. B(H 38,C 10) 1.0994 -0.000263 0.0003 1.0997 42. B(H 39,C 12) 1.1000 0.000396 -0.0001 1.0999 43. B(H 40,C 12) 1.0947 -0.000039 0.0000 1.0948 44. B(H 41,C 12) 1.0998 0.000258 -0.0001 1.0996 45. B(H 42,C 13) 1.0996 -0.000245 0.0005 1.1000 46. B(H 43,C 14) 1.0973 0.000099 -0.0001 1.0972 47. B(H 44,C 14) 1.0973 -0.000023 0.0000 1.0973 48. B(H 45,C 15) 1.0990 -0.000061 0.0001 1.0991 49. B(H 46,C 15) 1.0984 0.000246 -0.0001 1.0983 50. B(H 47,C 17) 1.0979 -0.000072 0.0002 1.0981 51. B(H 48,C 17) 1.1026 -0.000087 -0.0003 1.1023 52. B(H 49,C 17) 1.1003 -0.000262 0.0003 1.1006 53. B(H 50,C 18) 1.0961 -0.000075 0.0002 1.0963 54. B(H 51,C 19) 1.0918 -0.000013 -0.0002 1.0915 55. B(H 52,C 19) 1.0910 0.000020 -0.0000 1.0910 56. A(H 20,C 0,H 21) 110.35 0.000074 0.01 110.36 57. A(C 1,C 0,H 21) 110.75 -0.000281 0.23 110.98 58. A(C 1,C 0,H 20) 112.91 -0.000161 0.10 113.01 59. A(C 16,C 0,H 21) 105.78 -0.000061 -0.26 105.52 60. A(C 16,C 0,H 20) 111.99 -0.000014 0.19 112.18 61. A(C 1,C 0,C 16) 104.71 0.000458 -0.30 104.41 62. A(C 0,C 1,C 2) 123.24 0.000220 -0.11 123.13 63. A(C 0,C 1,C 13) 118.66 -0.000270 0.21 118.87 64. A(C 2,C 1,C 13) 118.10 0.000049 -0.09 118.01 65. A(C 1,C 2,C 3) 106.59 -0.000419 0.19 106.78 66. A(C 1,C 2,H 22) 109.40 0.000085 -0.08 109.32 67. A(C 3,C 2,H 22) 107.00 0.000264 -0.01 106.99 68. A(C 1,C 2,H 23) 112.50 0.000132 -0.05 112.46 69. A(C 3,C 2,H 23) 111.16 0.000029 0.00 111.16 70. A(H 22,C 2,H 23) 109.98 -0.000087 -0.04 109.93 71. A(C 2,C 3,H 25) 106.23 0.000087 -0.03 106.20 72. A(H 24,C 3,H 25) 106.89 -0.000073 0.03 106.93 73. A(C 2,C 3,H 24) 109.25 -0.000273 -0.02 109.23 74. A(C 4,C 3,H 24) 111.84 -0.000067 -0.03 111.81 75. A(C 2,C 3,C 4) 111.01 0.000355 0.03 111.05 76. A(C 4,C 3,H 25) 111.37 -0.000043 0.02 111.39 77. A(C 3,C 4,C 11) 111.71 -0.000055 -0.01 111.71 78. A(C 5,C 4,H 26) 103.68 -0.000006 -0.01 103.67 79. A(C 3,C 4,C 5) 113.56 -0.000011 -0.02 113.54 80. A(C 11,C 4,H 26) 104.90 0.000007 -0.03 104.86 81. A(C 5,C 4,C 11) 115.15 0.000026 0.06 115.21 82. A(C 3,C 4,H 26) 106.73 0.000048 -0.00 106.72 83. A(C 4,C 5,C 7) 114.28 -0.000055 0.02 114.29 84. A(C 4,C 5,C 6) 108.72 0.000138 -0.02 108.70 85. A(C 6,C 5,C 8) 107.72 0.000070 -0.01 107.70 86. A(C 6,C 5,C 7) 107.58 -0.000109 0.04 107.62 87. A(C 7,C 5,C 8) 110.67 -0.000001 -0.02 110.65 88. A(C 4,C 5,C 8) 107.67 -0.000032 -0.00 107.67 89. A(H 28,C 6,H 29) 108.62 -0.000002 -0.00 108.62 90. A(C 5,C 6,H 29) 111.52 -0.000111 0.02 111.54 91. A(H 27,C 6,H 28) 106.99 -0.000054 0.00 107.00 92. A(C 5,C 6,H 28) 112.37 0.000112 -0.03 112.34 93. A(C 5,C 6,H 27) 109.55 0.000023 -0.00 109.54 94. A(H 27,C 6,H 29) 107.58 0.000031 0.02 107.60 95. A(C 5,C 7,H 31) 113.76 -0.000015 -0.02 113.75 96. A(C 5,C 7,H 30) 108.91 0.000011 0.00 108.91 97. A(H 30,C 7,H 32) 106.85 -0.000058 0.01 106.86 98. A(H 30,C 7,H 31) 106.98 0.000014 -0.01 106.96 99. A(H 31,C 7,H 32) 108.12 0.000071 -0.01 108.11 100. A(C 5,C 7,H 32) 111.88 -0.000025 0.03 111.91 101. A(C 5,C 8,C 9) 114.11 0.000010 -0.03 114.09 102. A(C 9,C 8,H 34) 108.74 -0.000011 -0.00 108.74 103. A(C 5,C 8,H 34) 108.32 0.000004 0.01 108.33 104. A(C 9,C 8,H 33) 110.28 0.000020 0.01 110.29 105. A(C 5,C 8,H 33) 108.72 -0.000014 0.01 108.73 106. A(H 33,C 8,H 34) 106.37 -0.000011 -0.00 106.37 107. A(C 8,C 9,C 10) 111.30 0.000047 -0.03 111.27 108. A(C 10,C 9,H 36) 110.58 0.000060 -0.03 110.54 109. A(H 35,C 9,H 36) 105.67 -0.000058 0.03 105.70 110. A(C 8,C 9,H 36) 110.59 -0.000031 0.02 110.61 111. A(C 10,C 9,H 35) 108.58 0.000011 0.01 108.59 112. A(C 8,C 9,H 35) 109.95 -0.000035 0.00 109.95 113. A(C 9,C 10,C 11) 111.34 -0.000091 0.08 111.43 114. A(C 9,C 10,H 38) 110.24 0.000023 -0.03 110.21 115. A(C 11,C 10,H 38) 110.33 0.000034 -0.02 110.31 116. A(H 37,C 10,H 38) 107.20 -0.000022 -0.03 107.17 117. A(C 11,C 10,H 37) 108.85 0.000037 -0.02 108.84 118. A(C 9,C 10,H 37) 108.76 0.000020 0.01 108.77 119. A(C 10,C 11,C 13) 105.93 0.000331 0.13 106.06 120. A(C 12,C 11,C 13) 109.73 -0.000635 -0.12 109.61 121. A(C 4,C 11,C 13) 105.83 0.000260 -0.03 105.80 122. A(C 10,C 11,C 12) 110.61 -0.000042 0.02 110.63 123. A(C 4,C 11,C 12) 114.58 0.000052 0.05 114.63 124. A(C 4,C 11,C 10) 109.71 0.000064 -0.05 109.66 125. A(H 40,C 12,H 41) 107.38 -0.000014 -0.01 107.37 126. A(H 39,C 12,H 41) 107.66 0.000004 0.02 107.68 127. A(C 11,C 12,H 41) 113.35 0.000017 -0.02 113.33 128. A(H 39,C 12,H 40) 105.89 0.000019 0.08 105.97 129. A(C 11,C 12,H 40) 110.88 0.000008 0.06 110.94 130. A(C 11,C 12,H 39) 111.32 -0.000033 -0.12 111.20 131. A(C 1,C 13,C 14) 115.71 0.000113 0.17 115.89 132. A(C 1,C 13,C 11) 102.69 0.000006 0.36 103.06 133. A(C 11,C 13,C 14) 114.19 -0.000394 0.20 114.38 134. A(C 14,C 13,H 42) 112.16 0.000051 -0.28 111.88 135. A(C 11,C 13,H 42) 101.90 0.000338 -0.09 101.81 136. A(C 1,C 13,H 42) 108.93 -0.000093 -0.36 108.57 137. A(C 13,C 14,C 15) 116.64 0.000120 0.13 116.77 138. A(H 43,C 14,H 44) 105.05 0.000087 -0.06 104.99 139. A(C 15,C 14,H 44) 110.16 -0.000002 0.06 110.22 140. A(C 13,C 14,H 44) 107.56 0.000049 -0.18 107.38 141. A(C 15,C 14,H 43) 107.94 -0.000096 -0.03 107.91 142. A(C 13,C 14,H 43) 108.87 -0.000162 0.07 108.95 143. A(C 14,C 15,C 16) 116.01 0.000045 -0.11 115.90 144. A(H 45,C 15,H 46) 106.44 0.000114 0.05 106.49 145. A(C 16,C 15,H 46) 108.01 -0.000137 -0.10 107.91 146. A(C 14,C 15,H 46) 107.36 -0.000130 0.15 107.51 147. A(C 16,C 15,H 45) 108.37 -0.000096 0.01 108.38 148. A(C 14,C 15,H 45) 110.22 0.000206 0.02 110.23 149. A(C 0,C 16,C 17) 110.04 0.000192 0.29 110.33 150. A(C 0,C 16,C 15) 107.33 -0.000084 -0.46 106.87 151. A(C 17,C 16,C 18) 107.60 -0.000039 -0.02 107.57 152. A(C 15,C 16,C 18) 113.55 -0.000145 0.16 113.72 153. A(C 0,C 16,C 18) 106.69 0.000091 -0.12 106.57 154. A(C 15,C 16,C 17) 111.51 0.000002 0.15 111.66 155. A(H 48,C 17,H 49) 108.43 0.000048 -0.01 108.42 156. A(H 47,C 17,H 49) 107.82 -0.000000 -0.02 107.80 157. A(C 16,C 17,H 49) 111.39 0.000031 -0.02 111.37 158. A(H 47,C 17,H 48) 107.49 0.000012 -0.05 107.44 159. A(C 16,C 17,H 48) 112.28 0.000087 0.07 112.35 160. A(C 16,C 17,H 47) 109.26 -0.000180 0.02 109.28 161. A(C 19,C 18,H 50) 118.83 0.000071 -0.04 118.79 162. A(C 16,C 18,H 50) 114.52 0.000069 -0.27 114.25 163. A(C 16,C 18,C 19) 126.52 -0.000140 0.34 126.85 164. A(H 51,C 19,H 52) 116.78 0.000001 -0.03 116.75 165. A(C 18,C 19,H 52) 120.32 0.000060 -0.10 120.21 166. A(C 18,C 19,H 51) 122.89 -0.000064 0.14 123.03 167. D(C 2,C 1,C 0,H 20) 1.27 -0.000063 0.07 1.33 168. D(C 13,C 1,C 0,H 20) -177.69 0.000009 -0.48 -178.17 169. D(C 2,C 1,C 0,C 16) -120.82 -0.000258 -0.03 -120.85 170. D(C 2,C 1,C 0,H 21) 125.60 -0.000302 0.32 125.92 171. D(C 13,C 1,C 0,C 16) 60.22 -0.000185 -0.58 59.65 172. D(C 3,C 2,C 1,C 0) -115.64 0.000342 -1.11 -116.75 173. D(C 3,C 2,C 1,C 13) 63.32 0.000267 -0.56 62.76 174. D(H 23,C 2,C 1,C 0) 6.44 0.000175 -1.00 5.44 175. D(H 22,C 2,C 1,C 13) -52.05 0.000139 -0.61 -52.66 176. D(H 22,C 2,C 1,C 0) 128.99 0.000214 -1.15 127.84 177. D(H 24,C 3,C 2,H 22) -170.58 -0.000053 0.07 -170.51 178. D(C 4,C 3,C 2,H 23) -174.28 0.000056 0.04 -174.24 179. D(H 24,C 3,C 2,H 23) -50.48 0.000022 0.01 -50.47 180. D(C 4,C 3,C 2,C 1) -51.35 -0.000038 0.11 -51.24 181. D(H 24,C 3,C 2,C 1) 72.45 -0.000073 0.07 72.52 182. D(C 4,C 3,C 2,H 22) 65.63 -0.000019 0.10 65.72 183. D(C 11,C 4,C 3,H 25) 174.47 0.000030 -0.02 174.44 184. D(C 11,C 4,C 3,C 2) 56.31 -0.000282 -0.02 56.30 185. D(C 11,C 4,C 3,H 24) -65.99 -0.000137 0.01 -65.98 186. D(C 5,C 4,C 3,H 25) -53.26 0.000006 0.04 -53.22 187. D(C 5,C 4,C 3,C 2) -171.41 -0.000306 0.05 -171.37 188. D(C 5,C 4,C 3,H 24) 66.28 -0.000162 0.07 66.35 189. D(C 6,C 5,C 4,C 3) 61.02 0.000025 -0.00 61.02 190. D(C 7,C 5,C 4,H 26) -174.58 0.000052 -0.04 -174.62 191. D(C 7,C 5,C 4,C 3) -59.16 0.000100 -0.05 -59.21 192. D(C 7,C 5,C 4,C 11) 71.43 0.000035 -0.02 71.41 193. D(C 6,C 5,C 4,H 26) -54.40 -0.000024 0.01 -54.39 194. D(C 6,C 5,C 4,C 11) -168.39 -0.000041 0.03 -168.36 195. D(H 27,C 6,C 5,C 8) 51.33 -0.000079 0.23 51.56 196. D(H 27,C 6,C 5,C 7) -68.01 -0.000057 0.24 -67.77 197. D(H 27,C 6,C 5,C 4) 167.74 -0.000006 0.21 167.95 198. D(H 28,C 6,C 5,C 8) 170.11 -0.000060 0.21 170.32 199. D(H 28,C 6,C 5,C 7) 50.77 -0.000038 0.22 50.99 200. D(H 28,C 6,C 5,C 4) -73.48 0.000012 0.19 -73.29 201. D(H 31,C 7,C 5,C 8) 52.92 0.000016 -0.36 52.55 202. D(H 31,C 7,C 5,C 6) 170.35 0.000035 -0.37 169.98 203. D(H 31,C 7,C 5,C 4) -68.83 0.000097 -0.35 -69.19 204. D(H 30,C 7,C 5,C 8) -66.30 -0.000001 -0.34 -66.64 205. D(H 30,C 7,C 5,C 6) 51.14 0.000019 -0.35 50.79 206. D(H 30,C 7,C 5,C 4) 171.95 0.000081 -0.33 171.62 207. D(H 33,C 8,C 5,C 7) 50.71 -0.000022 0.08 50.79 208. D(H 33,C 8,C 5,C 6) -66.64 0.000068 0.05 -66.59 209. D(H 33,C 8,C 5,C 4) 176.27 -0.000113 0.08 176.35 210. D(C 9,C 8,C 5,C 4) 52.72 -0.000136 0.07 52.80 211. D(C 9,C 8,C 5,C 6) 169.82 0.000045 0.04 169.86 212. D(C 9,C 8,C 5,C 7) -72.83 -0.000045 0.07 -72.76 213. D(H 35,C 9,C 8,H 34) -56.40 -0.000005 -0.07 -56.47 214. D(H 35,C 9,C 8,H 33) 59.87 -0.000013 -0.07 59.80 215. D(H 35,C 9,C 8,C 5) -177.44 -0.000009 -0.06 -177.50 216. D(C 10,C 9,C 8,H 34) 63.95 0.000016 -0.07 63.88 217. D(C 10,C 9,C 8,H 33) -179.78 0.000008 -0.07 -179.85 218. D(C 10,C 9,C 8,C 5) -57.08 0.000012 -0.06 -57.15 219. D(H 37,C 10,C 9,H 36) 173.45 -0.000001 -0.01 173.45 220. D(H 37,C 10,C 9,H 35) 57.95 0.000029 -0.03 57.91 221. D(H 37,C 10,C 9,C 8) -63.21 0.000036 -0.03 -63.23 222. D(C 11,C 10,C 9,C 8) 56.73 0.000039 0.01 56.74 223. D(C 11,C 10,C 9,H 35) 177.89 0.000033 0.00 177.89 224. D(C 11,C 10,C 9,H 36) -66.61 0.000003 0.03 -66.58 225. D(C 12,C 11,C 4,C 5) -70.98 0.000014 -0.16 -71.14 226. D(C 12,C 11,C 4,C 3) 60.49 -0.000030 -0.13 60.36 227. D(C 10,C 11,C 4,H 26) -59.16 0.000039 -0.13 -59.30 228. D(C 10,C 11,C 4,C 5) 54.12 0.000049 -0.13 53.99 229. D(C 10,C 11,C 4,C 3) -174.41 0.000004 -0.10 -174.52 230. D(C 12,C 11,C 10,H 38) -49.91 0.000020 0.16 -49.76 231. D(C 12,C 11,C 10,H 37) -167.29 0.000004 0.21 -167.07 232. D(C 12,C 11,C 10,C 9) 72.83 0.000011 0.16 72.99 233. D(C 4,C 11,C 10,H 38) -177.27 -0.000064 0.11 -177.16 234. D(C 4,C 11,C 10,H 37) 65.36 -0.000080 0.17 65.52 235. D(C 4,C 11,C 10,C 9) -54.53 -0.000073 0.11 -54.41 236. D(C 12,C 11,C 4,H 26) 175.74 0.000004 -0.16 175.58 237. D(H 40,C 12,C 11,C 13) -155.93 0.000059 -0.94 -156.87 238. D(H 40,C 12,C 11,C 10) -39.42 0.000057 -0.85 -40.26 239. D(H 40,C 12,C 11,C 4) 85.21 0.000148 -0.85 84.36 240. D(H 39,C 12,C 11,C 13) -38.33 0.000066 -0.88 -39.21 241. D(H 39,C 12,C 11,C 10) 78.19 0.000064 -0.78 77.40 242. D(H 39,C 12,C 11,C 4) -157.19 0.000156 -0.79 -157.98 243. D(C 14,C 13,C 11,C 10) -55.99 0.000078 0.54 -55.45 244. D(C 14,C 13,C 11,C 4) -172.44 -0.000265 0.55 -171.89 245. D(C 1,C 13,C 11,C 12) -62.63 -0.000026 -0.01 -62.65 246. D(C 1,C 13,C 11,C 10) 177.95 0.000171 -0.05 177.90 247. D(C 1,C 13,C 11,C 4) 61.49 -0.000173 -0.04 61.45 248. D(H 42,C 13,C 1,C 0) -141.83 0.000021 0.86 -140.97 249. D(C 14,C 13,C 1,C 2) 166.59 0.000167 -0.21 166.38 250. D(C 14,C 13,C 1,C 0) -14.40 0.000101 0.30 -14.10 251. D(C 11,C 13,C 1,C 2) -68.34 -0.000259 0.41 -67.93 252. D(C 14,C 13,C 11,C 12) 63.43 -0.000119 0.57 64.01 253. D(C 11,C 13,C 1,C 0) 110.67 -0.000325 0.92 111.59 254. D(H 43,C 14,C 13,H 42) -134.47 0.000067 1.11 -133.37 255. D(H 43,C 14,C 13,C 11) -19.19 0.000273 0.93 -18.26 256. D(H 43,C 14,C 13,C 1) 99.73 0.000055 1.71 101.44 257. D(C 15,C 14,C 13,H 42) 103.13 0.000239 1.00 104.13 258. D(C 15,C 14,C 13,C 11) -141.58 0.000446 0.83 -140.76 259. D(C 15,C 14,C 13,C 1) -22.66 0.000227 1.60 -21.06 260. D(H 45,C 15,C 14,H 44) 8.67 -0.000110 -3.56 5.11 0.28 261. D(H 45,C 15,C 14,H 43) 122.86 -0.000060 -3.62 119.24 0.29 262. D(H 45,C 15,C 14,C 13) -114.27 -0.000267 -3.46 -117.73 0.28 263. D(C 16,C 15,C 14,H 44) 132.28 -0.000033 -3.62 128.65 0.29 264. D(C 16,C 15,C 14,H 43) -113.54 0.000016 -3.68 -117.22 0.30 265. D(C 16,C 15,C 14,C 13) 9.33 -0.000190 -3.52 5.81 0.29 266. D(C 17,C 16,C 15,H 45) 39.19 -0.000101 3.08 42.27 267. D(C 17,C 16,C 15,C 14) -85.37 -0.000331 3.13 -82.24 268. D(C 0,C 16,C 15,H 46) -85.30 0.000095 3.24 -82.06 269. D(C 0,C 16,C 15,H 45) 159.78 0.000081 3.22 163.00 270. D(C 0,C 16,C 15,C 14) 35.22 -0.000148 3.28 38.50 271. D(C 17,C 16,C 0,H 21) 169.82 0.000055 -1.26 168.57 272. D(C 17,C 16,C 0,H 20) -69.92 0.000099 -1.30 -71.22 273. D(C 17,C 16,C 0,C 1) 52.77 0.000192 -1.27 51.51 274. D(C 15,C 16,C 0,H 21) 48.31 -0.000008 -1.33 46.98 275. D(C 15,C 16,C 0,H 20) 168.57 0.000036 -1.38 167.19 276. D(C 17,C 16,C 15,H 46) 154.12 -0.000088 3.09 157.21 277. D(C 15,C 16,C 0,C 1) -68.74 0.000129 -1.34 -70.08 278. D(H 48,C 17,C 16,C 18) 177.02 -0.000162 -0.37 176.66 279. D(H 48,C 17,C 16,C 15) 51.88 0.000048 -0.65 51.22 280. D(H 48,C 17,C 16,C 0) -67.11 0.000027 -0.37 -67.47 281. D(H 47,C 17,C 16,C 18) 57.87 -0.000112 -0.36 57.50 282. D(H 47,C 17,C 16,C 15) -67.28 0.000098 -0.65 -67.93 283. D(H 47,C 17,C 16,C 0) 173.74 0.000077 -0.37 173.38 284. D(H 50,C 18,C 16,C 15) -170.63 0.000381 -4.39 -175.02 285. D(H 50,C 18,C 16,C 0) -52.60 0.000254 -4.94 -57.54 286. D(C 19,C 18,C 16,C 17) -110.29 0.000497 -5.10 -115.38 287. D(C 19,C 18,C 16,C 15) 13.63 0.000373 -4.81 8.82 288. D(C 19,C 18,C 16,C 0) 131.65 0.000245 -5.36 126.30 289. D(H 52,C 19,C 18,H 50) 0.78 -0.000034 -0.07 0.71 290. D(H 52,C 19,C 18,C 16) 176.36 -0.000026 0.36 176.72 291. D(H 51,C 19,C 18,H 50) -178.08 0.000188 -0.13 -178.21 292. D(H 51,C 19,C 18,C 16) -2.50 0.000196 0.30 -2.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 4.204 %) Internal coordinates : 0.000 s ( 0.238 %) B/P matrices and projection : 0.008 s (47.256 %) Hessian update/contruction : 0.002 s (12.247 %) Making the step : 0.004 s (24.964 %) Converting the step to Cartesian: 0.001 s ( 3.676 %) Storing new data : 0.000 s ( 0.232 %) Checking convergence : 0.000 s ( 0.366 %) Final printing : 0.001 s ( 6.794 %) Total time : 0.017 s Time for energy+gradient : 64.101 s Time for complete geometry iter : 64.401 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.095517 -1.045924 -0.887354 C 1.025304 -0.901257 0.086640 C 0.240682 -2.032007 0.588091 C -1.240633 -1.789684 0.137988 C -1.709349 -0.392004 0.526675 C -3.237276 -0.160752 0.299810 C -4.020809 -1.155941 1.169868 C -3.696172 -0.351710 -1.152756 C -3.573749 1.259397 0.793668 C -2.693632 2.350363 0.196201 C -1.212792 2.083833 0.475148 C -0.780418 0.707787 -0.055331 C -0.689282 0.723187 -1.585478 C 0.705760 0.421324 0.582614 C 1.743657 1.516144 0.289910 C 3.189666 1.041600 -0.027272 C 3.383575 -0.473600 -0.147776 C 3.547526 -1.136841 1.230903 C 4.576269 -0.869514 -0.989610 C 5.519905 -0.061038 -1.467765 H 2.235077 -2.081525 -1.220736 H 1.933363 -0.382245 -1.753872 H 0.248384 -2.020940 1.689528 H 0.613084 -2.995369 0.221484 H -1.322720 -1.961499 -0.944017 H -1.840897 -2.564478 0.630856 H -1.592619 -0.310695 1.623821 H -5.082272 -0.870135 1.190458 H -3.971814 -2.182150 0.778216 H -3.656442 -1.158463 2.209053 H -4.794819 -0.317766 -1.186908 H -3.330860 0.423097 -1.836527 H -3.394599 -1.331083 -1.553221 H -4.634230 1.465426 0.581496 H -3.466705 1.279410 1.892392 H -2.961310 3.325986 0.626614 H -2.872307 2.443044 -0.886143 H -1.045931 2.113834 1.565540 H -0.593677 2.876222 0.029988 H 0.231560 1.220345 -1.924120 H -1.516639 1.292731 -2.020946 H -0.710568 -0.281015 -2.033068 H 0.479455 0.347478 1.656568 H 1.394132 2.121976 -0.555427 H 1.748549 2.201047 1.147203 H 3.889719 1.421914 0.729960 H 3.485407 1.497113 -0.981935 H 4.500551 -0.819771 1.674800 H 2.745674 -0.851457 1.931428 H 3.563186 -2.234230 1.148635 H 4.673577 -1.949158 -1.153129 H 5.507275 1.020484 -1.320711 H 6.365663 -0.471491 -2.021453 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 3.959954 -1.976509 -1.676856 1 C 6.0000 0 12.011 1.937544 -1.703129 0.163726 2 C 6.0000 0 12.011 0.454823 -3.839936 1.111332 3 C 6.0000 0 12.011 -2.344457 -3.382013 0.260759 4 C 6.0000 0 12.011 -3.230202 -0.740780 0.995271 5 C 6.0000 0 12.011 -6.117565 -0.303778 0.566559 6 C 6.0000 0 12.011 -7.598227 -2.184413 2.210731 7 C 6.0000 0 12.011 -6.984753 -0.664635 -2.178394 8 C 6.0000 0 12.011 -6.753408 2.379916 1.499815 9 C 6.0000 0 12.011 -5.090227 4.441543 0.370767 10 C 6.0000 0 12.011 -2.291845 3.937873 0.897900 11 C 6.0000 0 12.011 -1.474777 1.337523 -0.104561 12 C 6.0000 0 12.011 -1.302555 1.366626 -2.996118 13 C 6.0000 0 12.011 1.333693 0.796186 1.100981 14 C 6.0000 0 12.011 3.295034 2.865097 0.547850 15 C 6.0000 0 12.011 6.027595 1.968339 -0.051536 16 C 6.0000 0 12.011 6.394030 -0.894974 -0.279257 17 C 6.0000 0 12.011 6.703852 -2.148318 2.326070 18 C 6.0000 0 12.011 8.647895 -1.643144 -1.870092 19 C 6.0000 0 12.011 10.431109 -0.115345 -2.773675 20 H 1.0000 0 1.008 4.223684 -3.933512 -2.306857 21 H 1.0000 0 1.008 3.653527 -0.722338 -3.314337 22 H 1.0000 0 1.008 0.469377 -3.819024 3.192745 23 H 1.0000 0 1.008 1.158561 -5.660426 0.418545 24 H 1.0000 0 1.008 -2.499579 -3.706696 -1.783934 25 H 1.0000 0 1.008 -3.478792 -4.846161 1.192145 26 H 1.0000 0 1.008 -3.009614 -0.587128 3.068576 27 H 1.0000 0 1.008 -9.604102 -1.644317 2.249640 28 H 1.0000 0 1.008 -7.505640 -4.123665 1.470616 29 H 1.0000 0 1.008 -6.909674 -2.189178 4.174506 30 H 1.0000 0 1.008 -9.060896 -0.600490 -2.242931 31 H 1.0000 0 1.008 -6.294413 0.799538 -3.470534 32 H 1.0000 0 1.008 -6.414862 -2.515382 -2.935163 33 H 1.0000 0 1.008 -8.757426 2.769253 1.098868 34 H 1.0000 0 1.008 -6.551122 2.417735 3.576102 35 H 1.0000 0 1.008 -5.596066 6.285202 1.184129 36 H 1.0000 0 1.008 -5.427874 4.616685 -1.674567 37 H 1.0000 0 1.008 -1.976523 3.994568 2.958442 38 H 1.0000 0 1.008 -1.121887 5.435272 0.056669 39 H 1.0000 0 1.008 0.437586 2.306117 -3.636059 40 H 1.0000 0 1.008 -2.866032 2.442907 -3.819035 41 H 1.0000 0 1.008 -1.342778 -0.531041 -3.841942 42 H 1.0000 0 1.008 0.906039 0.656638 3.130460 43 H 1.0000 0 1.008 2.634527 4.009954 -1.049604 44 H 1.0000 0 1.008 3.304279 4.159375 2.167900 45 H 1.0000 0 1.008 7.350504 2.687028 1.379425 46 H 1.0000 0 1.008 6.586466 2.829133 -1.855588 47 H 1.0000 0 1.008 8.504809 -1.549144 3.164912 48 H 1.0000 0 1.008 5.188573 -1.609021 3.649869 49 H 1.0000 0 1.008 6.733446 -4.222084 2.170606 50 H 1.0000 0 1.008 8.831780 -3.683375 -2.179098 51 H 1.0000 0 1.008 10.407242 1.928436 -2.495782 52 H 1.0000 0 1.008 12.029361 -0.890989 -3.819992 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.454286330277 0.00000000 0.00000000 C 2 1 0 1.464813937833 123.13866080 0.00000000 C 3 2 1 1.567037639461 106.77686859 243.24867156 C 4 3 2 1.524559920446 111.04880922 308.75941215 C 5 4 3 1.561891274621 113.54461717 188.63390800 C 6 5 4 1.536660836375 108.70389047 61.01975534 C 6 5 4 1.535252215072 114.29390027 300.78816651 C 6 5 4 1.540757986440 107.67064393 177.43095522 C 9 6 5 1.523738700962 114.08644162 52.79585907 C 10 9 6 1.530273643884 111.27017726 302.85078249 C 11 10 9 1.536833567093 111.42487395 56.74224443 C 12 11 10 1.532935379207 110.62683744 72.99084504 C 2 1 3 1.448212257326 118.85466643 180.49571542 C 14 2 1 1.536729539904 115.87293345 345.89953830 C 15 14 2 1.554586309133 116.71864436 338.95493352 C 16 15 14 1.532303257050 115.82357965 5.81813117 C 17 16 15 1.538676550077 111.66960902 277.76144891 C 17 16 15 1.512596933029 113.72674707 155.79556578 C 19 17 16 1.331433963982 126.85409491 8.83019014 H 1 2 3 1.096854741640 113.02407150 1.32998716 H 1 2 3 1.103456644536 110.97489924 125.92256796 H 3 2 1 1.101519124800 109.31765775 127.83493501 H 3 2 1 1.095970065196 112.45879783 5.43485618 H 4 3 2 1.098632191204 109.22822839 72.52533963 H 4 3 2 1.097060577795 106.19880459 187.51175661 H 5 4 3 1.106330269457 106.72468077 302.22249773 H 7 6 5 1.099460555763 109.54348021 167.94667058 H 7 6 5 1.099497666479 112.33701638 286.71064326 H 7 6 5 1.101215141199 111.53552577 48.93347447 H 8 6 5 1.099702052359 108.91488772 171.62286158 H 8 6 5 1.096048177162 113.74706526 290.81421436 H 8 6 5 1.100222459470 111.91129137 53.70111023 H 9 6 5 1.100946705223 108.72777906 176.34780249 H 9 6 5 1.104107564965 108.33067796 291.54612581 H 10 9 6 1.099429772527 109.95115827 182.50216744 H 10 9 6 1.100900873408 110.61137058 66.13205854 H 11 10 9 1.103492969629 108.76657357 296.76534314 H 11 10 9 1.099705827689 110.21279044 179.54472406 H 13 12 11 1.099906838755 111.20072461 77.40311744 H 13 12 11 1.094774789756 110.93710400 319.73674784 H 13 12 11 1.099641949006 113.32632650 198.86655053 H 14 2 1 1.100019958119 108.56883568 219.03467404 H 15 14 2 1.097175704872 108.96448143 101.44769079 H 15 14 2 1.097300086044 107.39042148 214.66961330 H 16 15 14 1.099141969740 110.25761441 242.28055798 H 16 15 14 1.098333408433 107.52970591 126.56907780 H 18 17 16 1.098105060353 109.28202961 292.05724008 H 18 17 16 1.102335863971 112.35282829 51.20896989 H 18 17 16 1.100580136012 111.36672481 173.06303843 H 19 17 16 1.096283896646 114.25348640 184.99187511 H 20 19 17 1.091546841126 123.02894638 357.80010217 H 20 19 17 1.091030877373 120.21325048 176.71901702 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.748202884528 0.00000000 0.00000000 C 2 1 0 2.768097179656 123.13866080 0.00000000 C 3 2 1 2.961271980128 106.77686859 243.24867156 C 4 3 2 2.881000724396 111.04880922 308.75941215 C 5 4 3 2.951546759994 113.54461717 188.63390800 C 6 5 4 2.903868141472 108.70389047 61.01975534 C 6 5 4 2.901206232983 114.29390027 300.78816651 C 6 5 4 2.911610633023 107.67064393 177.43095522 C 9 6 5 2.879448844476 114.08644162 52.79585907 C 10 9 6 2.891798096898 111.27017726 302.85078249 C 11 10 9 2.904194555222 111.42487395 56.74224443 C 12 11 10 2.896828047699 110.62683744 72.99084504 C 2 1 3 2.736724550134 118.85466643 180.49571542 C 14 2 1 2.903997972325 115.87293345 345.89953830 C 15 14 2 2.937742375805 116.71864436 338.95493352 C 16 15 14 2.895633509940 115.82357965 5.81813117 C 17 16 15 2.907677288332 111.66960902 277.76144891 C 17 16 15 2.858393954435 113.72674707 155.79556578 C 19 17 16 2.516045557327 126.85409491 8.83019014 H 1 2 3 2.072755070393 113.02407150 1.32998716 H 1 2 3 2.085230858828 110.97489924 125.92256796 H 3 2 1 2.081569477149 109.31765775 127.83493501 H 3 2 1 2.071083274197 112.45879783 5.43485618 H 4 3 2 2.076113963285 109.22822839 72.52533963 H 4 3 2 2.073144044354 106.19880459 187.51175661 H 5 4 3 2.090661222940 106.72468077 302.22249773 H 7 6 5 2.077679345440 109.54348021 167.94667058 H 7 6 5 2.077749474531 112.33701638 286.71064326 H 7 6 5 2.080995031393 111.53552577 48.93347447 H 8 6 5 2.078135707869 108.91488772 171.62286158 H 8 6 5 2.071230884420 113.74706526 290.81421436 H 8 6 5 2.079119134788 111.91129137 53.70111023 H 9 6 5 2.080487760914 108.72777906 176.34780249 H 9 6 5 2.086460920174 108.33067796 291.54612581 H 10 9 6 2.077621173555 109.95115827 182.50216744 H 10 9 6 2.080401151335 110.61137058 66.13205854 H 11 10 9 2.085299503307 108.76657357 296.76534314 H 11 10 9 2.078142842210 110.21279044 179.54472406 H 13 12 11 2.078522698073 111.20072461 77.40311744 H 13 12 11 2.068824530960 110.93710400 319.73674784 H 13 12 11 2.078022128994 113.32632650 198.86655053 H 14 2 1 2.078736462692 108.56883568 219.03467404 H 15 14 2 2.073361603000 108.96448143 101.44769079 H 15 14 2 2.073596649351 107.39042148 214.66961330 H 16 15 14 2.077077305107 110.25761441 242.28055798 H 16 15 14 2.075549345675 107.52970591 126.56907780 H 18 17 16 2.075117830341 109.28202961 292.05724008 H 18 17 16 2.083112890504 112.35282829 51.20896989 H 18 17 16 2.079795045497 111.36672481 173.06303843 H 19 17 16 2.071676329689 114.25348640 184.99187511 H 20 19 17 2.062724592074 123.02894638 357.80010217 H 20 19 17 2.061749561886 120.21325048 176.71901702 ************************************************************ * 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 ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 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 ... 1.0e-14 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 20379 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 47768 la=0 lb=0: 7015 shell pairs la=1 lb=0: 7798 shell pairs la=1 lb=1: 2191 shell pairs la=2 lb=0: 2076 shell pairs la=2 lb=1: 1141 shell pairs la=2 lb=2: 158 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= 1750.874009155973 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.456e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.029 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-12 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 ... 553578 Total number of batches ... 8672 Average number of points per batch ... 63 Average number of grid points per atom ... 10445 -------------------- 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-12 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 ... 57660 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1088 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-12 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 ... 124751 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2354 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-12 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 ... 242605 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4577 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 118.0 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 (tsopt_step1to3_image29.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 37.4 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 -780.7655110241803413 0.00e+00 1.07e-04 6.36e-03 2.82e-02 0.700 4.2 2 -780.7667762422215674 -1.27e-03 9.81e-05 6.13e-03 2.34e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7678467501295927 -1.07e-03 8.91e-05 5.88e-03 1.87e-02 0.700 2.0 4 -780.7686983884855181 -8.52e-04 2.39e-04 1.59e-02 1.41e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711482588679246 -2.45e-03 2.58e-05 1.29e-03 1.67e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7711726717234342 -2.44e-05 1.66e-05 9.38e-04 3.62e-04 4.2 7 -780.7711786275376653 -5.96e-06 8.53e-06 4.06e-04 1.19e-04 2.8 8 -780.7711793709290760 -7.43e-07 2.59e-06 9.84e-05 1.87e-05 2.7 9 -780.7711793834605487 -1.25e-08 1.24e-06 5.61e-05 1.76e-05 2.6 10 -780.7711794112087773 -2.77e-08 2.85e-07 7.88e-06 1.98e-06 2.4 11 -780.7711794116694364 -4.61e-10 1.37e-07 4.39e-06 1.16e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 5.320 sec) Old exchange energy : -62.112876372 Eh New exchange energy : -62.112873340 Eh Exchange energy change after final integration : 0.000003032 Eh Total energy after final integration : -780.771176379 Eh **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77117637924471 Eh -21245.86383 eV Components: Nuclear Repulsion : 1750.87400915597254 Eh 47643.70395 eV Electronic Energy : -2531.64518856764198 Eh -68889.56786 eV One Electron Energy: -4510.80670336299681 Eh -122745.29065 eV Two Electron Energy: 1979.16151479535483 Eh 53855.72279 eV Virial components: Potential Energy : -1551.94046929350361 Eh -42230.44712 eV Kinetic Energy : 771.16929291425890 Eh 20984.58330 eV Virial Ratio : 2.01245107080016 DFT components: N(Alpha) : 75.999960729107 electrons N(Beta) : 75.999960729107 electrons N(Total) : 151.999921458214 electrons E(XC) : -58.010660549143 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.6066e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 4.3884e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.3683e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.6659e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.1554e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.3144e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 34 sec Finished LeanSCF after 35.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2413, -0.0203, 0.0049) 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: 35.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771176379245 ------------------------- -------------------- ************************************************************ * 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 ( 0.5 sec) COSX-gradient ... done ( 18.5 sec) XC gradient ... done ( 3.7 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000122995 0.000151899 -0.000099363 2 C : 0.000010737 -0.000013028 0.000142273 3 C : 0.000014247 -0.000186221 -0.000098246 4 C : 0.000103095 0.000067438 -0.000056050 5 C : 0.000065893 0.000010647 -0.000068689 6 C : -0.000027232 -0.000007965 0.000044785 7 C : -0.000011467 -0.000045354 -0.000179354 8 C : -0.000000936 -0.000035118 0.000011465 9 C : -0.000021396 0.000040373 -0.000022276 10 C : 0.000016015 -0.000089961 -0.000014092 11 C : 0.000094014 0.000066029 -0.000035540 12 C : -0.000047691 0.000018007 -0.000044177 13 C : -0.000101044 0.000018203 0.000139589 14 C : -0.000042874 -0.000067113 0.000194917 15 C : 0.000006846 0.000014068 0.000088555 16 C : 0.000077483 -0.000223314 -0.000103929 17 C : -0.000092106 0.000143467 0.000062946 18 C : 0.000130413 -0.000111212 -0.000018800 19 C : -0.000192572 0.000198363 -0.000094705 20 C : 0.000118228 0.000006274 0.000070456 21 H : -0.000010065 -0.000077698 0.000014867 22 H : -0.000050443 0.000021902 -0.000021092 23 H : -0.000020885 0.000024771 0.000049297 24 H : -0.000029632 0.000100590 0.000087234 25 H : -0.000012464 -0.000004935 0.000014442 26 H : -0.000064728 -0.000056722 0.000026686 27 H : -0.000008429 0.000012135 0.000024690 28 H : -0.000012120 0.000009984 0.000016077 29 H : -0.000031212 0.000020726 0.000016116 30 H : 0.000048046 0.000012546 0.000091401 31 H : -0.000009283 0.000007257 -0.000006209 32 H : 0.000024619 -0.000015787 -0.000002305 33 H : -0.000013586 0.000002491 0.000016629 34 H : -0.000012524 0.000002750 -0.000011953 35 H : -0.000003909 0.000009843 0.000000196 36 H : -0.000022044 0.000069222 0.000009175 37 H : -0.000013634 0.000004821 -0.000017227 38 H : -0.000010231 -0.000007589 -0.000009740 39 H : -0.000023566 -0.000058635 0.000037646 40 H : 0.000151553 -0.000014424 -0.000031337 41 H : 0.000038038 0.000035200 0.000014107 42 H : -0.000011828 -0.000066932 -0.000036493 43 H : 0.000005446 0.000008222 -0.000062763 44 H : -0.000070765 0.000038443 0.000023396 45 H : -0.000042622 -0.000019886 -0.000016936 46 H : 0.000086227 0.000003389 -0.000115972 47 H : -0.000056603 -0.000030747 -0.000096622 48 H : -0.000033666 0.000021980 -0.000023645 49 H : -0.000012278 0.000012246 -0.000023410 50 H : -0.000009182 0.000062607 0.000018359 51 H : -0.000070090 0.000011724 0.000021413 52 H : 0.000056099 -0.000079387 0.000034721 53 H : 0.000023105 -0.000015592 0.000039489 Difference to translation invariance: : 0.0000000001 -0.0000000000 -0.0000000002 Difference to rotation invariance: : -0.0005765353 0.0000686952 -0.0002417772 Norm of the Cartesian gradient ... 0.0008367033 RMS gradient ... 0.0000663549 MAX gradient ... 0.0002233142 ------- TIMINGS ------- Total SCF gradient time .... 22.916 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.159 sec ( 0.7%) RI-J Coulomb gradient .... 0.478 sec ( 2.1%) COSX gradient .... 18.539 sec ( 80.9%) XC gradient .... 3.737 sec ( 16.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 112.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 292 Current Energy .... -780.771176379 Eh Current gradient norm .... 0.000836703 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: -0.001249309 0.002417867 0.003072225 0.003655543 0.004276324 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 -0.00124931 and components: 1. 0.00477536 2. -0.00154442 3. 0.00223722 4. -0.00195065 5. 0.00000836 6. -0.00001095 7. -0.00034740 8. -0.00021306 9. -0.00044944 10. 0.00033548 11. 0.00099562 12. -0.00099568 13. -0.00174500 14. 0.00782628 15. -0.00037476 16. 0.01231827 17. 0.00402640 18. -0.00962451 19. -0.01568882 20. -0.00128485 21. -0.00035544 22. 0.00016176 23. 0.00067773 24. 0.00181034 25. -0.00134799 26. -0.00025668 27. 0.00075834 28. 0.00009791 29. 0.00012735 30. -0.00004090 31. -0.00005347 32. 0.00006952 33. -0.00003323 34. 0.00009489 35. 0.00023241 36. 0.00003632 37. -0.00008008 38. 0.00002876 39. -0.00000692 40. -0.00015530 41. -0.00091214 42. 0.00184660 43. 0.00038160 44. 0.00015888 45. -0.00072765 46. -0.00194574 47. 0.00019502 48. 0.00002469 49. 0.00187040 50. 0.00020005 51. 0.00042412 52. -0.00025666 53. 0.00002304 54. 0.00054296 55. -0.00015179 56. -0.00982226 57. -0.00882941 58. -0.00865699 59. -0.00074312 60. 0.00734583 61. 0.02235789 62. -0.01472879 63. 0.01749175 64. -0.00345760 65. -0.01574512 66. 0.01246885 67. 0.00242558 68. 0.00013560 69. -0.00284662 70. 0.00341183 71. -0.00225755 72. 0.00078696 73. 0.00284537 74. 0.00202323 75. -0.00553728 76. 0.00220857 77. 0.00267229 78. -0.00038321 79. 0.00138752 80. -0.00133465 81. -0.00072523 82. -0.00239422 83. -0.00111805 84. 0.00083683 85. -0.00039658 86. 0.00092108 87. 0.00085353 88. -0.00105667 89. 0.00013225 90. -0.00017814 91. -0.00003498 92. 0.00029655 93. -0.00027264 94. 0.00005384 95. -0.00084603 96. 0.00050540 97. 0.00046333 98. 0.00008559 99. 0.00010641 100. -0.00022448 101. -0.00059213 102. 0.00017089 103. -0.00028342 104. 0.00012204 105. 0.00052513 106. 0.00009253 107. 0.00157662 108. -0.00081131 109. -0.00018019 110. -0.00002587 111. -0.00058770 112. -0.00008535 113. -0.00069355 114. -0.00299277 115. 0.00374836 116. -0.00050369 117. -0.00031567 118. 0.00075035 119. 0.00171750 120. -0.00983493 121. 0.00519419 122. 0.00205024 123. 0.00771634 124. -0.00725686 125. -0.00026201 126. 0.00198100 127. -0.00088043 128. 0.00151270 129. 0.00275062 130. -0.00482372 131. 0.02599159 132. 0.00411756 133. -0.00515482 134. -0.00947456 135. -0.00679683 136. -0.01231276 137. 0.01888627 138. -0.00269840 139. 0.00122087 140. -0.01601646 141. -0.00525745 142. 0.00193310 143. 0.00793644 144. 0.00112757 145. -0.01384607 146. 0.01797241 147. -0.00357712 148. -0.00999576 149. 0.00640001 150. -0.01111356 151. 0.00626007 152. -0.01035619 153. 0.00536136 154. 0.00393515 155. -0.00115561 156. -0.00094112 157. -0.00086099 158. 0.00108394 159. 0.00019858 160. 0.00167955 161. 0.00283340 162. 0.00416079 163. -0.00591951 164. 0.00015628 165. 0.00243178 166. -0.00252335 167. -0.06287020 168. -0.04279782 169. -0.08169827 170. -0.08848686 171. -0.06162589 172. 0.05456041 173. 0.03468756 174. 0.04046758 175. 0.03403632 176. 0.05390917 177. -0.02954829 178. -0.02631097 179. -0.02551895 180. -0.03814599 181. -0.03735397 182. -0.03034031 183. 0.01181859 184. 0.01681781 185. 0.01568963 186. 0.01461262 187. 0.01961184 188. 0.01848365 189. -0.01334560 190. -0.01197392 191. -0.01439193 192. -0.00978727 193. -0.01092759 194. -0.00874094 195. -0.00318143 196. -0.00447564 197. -0.00419971 198. -0.00321741 199. -0.00451162 200. -0.00423569 201. -0.00651461 202. -0.00597875 203. -0.00496958 204. -0.00643493 205. -0.00589908 206. -0.00488990 207. -0.00122735 208. -0.00257602 209. -0.00279895 210. -0.00294119 211. -0.00271826 212. -0.00136959 213. 0.00486413 214. 0.00514304 215. 0.00549670 216. 0.00509397 217. 0.00537287 218. 0.00572653 219. 0.00211411 220. 0.00311790 221. 0.00261994 222. 0.00229454 223. 0.00279250 224. 0.00178871 225. 0.01103867 226. 0.01498203 227. 0.01541590 228. 0.01376034 229. 0.01770369 230. -0.00134591 231. -0.00271486 232. -0.00301711 233. -0.00746331 234. -0.00883227 235. -0.00913452 236. 0.01269423 237. 0.01652194 238. 0.01393367 239. 0.01181282 240. 0.01710349 241. 0.01451522 242. 0.01239436 243. 0.00114319 244. 0.00622370 245. -0.03347545 246. -0.03168184 247. -0.02660133 248. -0.03311700 249. -0.01640117 250. -0.03560679 251. -0.00375966 252. -0.00065042 253. -0.02296528 254. 0.21844831 255. 0.19970554 256. 0.22162770 257. 0.21025915 258. 0.19151638 259. 0.21343855 260. -0.28467315 261. -0.29011283 262. -0.27840285 263. -0.29174771 264. -0.29718739 265. -0.28547741 266. 0.16792129 267. 0.17835003 268. 0.16321518 269. 0.17092018 270. 0.18134892 271. -0.01015697 272. -0.01848543 273. -0.01037788 274. -0.01171960 275. -0.02004807 276. 0.16021629 277. -0.01194051 278. 0.00407063 279. 0.01007825 280. 0.01727613 281. 0.00147555 282. 0.00748318 283. 0.01468106 284. -0.01221078 285. -0.02838927 286. -0.03320842 287. -0.03045541 288. -0.04663390 289. -0.00515040 290. 0.01387787 291. -0.00904377 292. 0.00998450 Lambda that maximizes along the TS mode: 0.00003072 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00004052 step = 0.00004052 In cycle 2: lambdaN = -0.00004052 step = 0.00000001 Lambda that minimizes along all other modes: -0.00004052 The final length of the internal step .... 0.1856 Converting the step to Cartesian space: Initial RMS(Int)= 0.0108594174 Transforming coordinates: Iter 0: RMS(Cart)= 0.0280436496 RMS(Int)= 0.0108609849 Iter 5: RMS(Cart)= 0.0000000062 RMS(Int)= 0.0000000025 done Storing new coordinates .... done The predicted energy change is .... -0.000004747 Previously predicted energy change .... -0.000117261 Actually observed energy change .... -0.000105503 Ratio of predicted to observed change .... 0.899724268 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001055026 0.0000050000 NO RMS gradient 0.0000593277 0.0001000000 YES MAX gradient 0.0002642871 0.0003000000 YES RMS step 0.0108594174 0.0020000000 NO MAX step 0.0495555474 0.0040000000 NO ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.22 Max(Dihed) 2.84 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) 1.4543 0.000095 -0.0002 1.4541 2. B(C 2,C 1) 1.4648 0.000086 -0.0000 1.4648 3. B(C 3,C 2) 1.5670 0.000040 -0.0001 1.5670 4. B(C 4,C 3) 1.5246 0.000027 -0.0001 1.5244 5. B(C 5,C 4) 1.5619 0.000049 -0.0001 1.5618 6. B(C 6,C 5) 1.5367 -0.000026 0.0001 1.5367 7. B(C 7,C 5) 1.5353 -0.000011 0.0000 1.5353 8. B(C 8,C 5) 1.5408 0.000034 -0.0001 1.5407 9. B(C 9,C 8) 1.5237 0.000002 -0.0000 1.5237 10. B(C 10,C 9) 1.5303 0.000044 -0.0001 1.5302 11. B(C 11,C 10) 1.5368 -0.000024 0.0001 1.5369 12. B(C 11,C 4) 1.5528 -0.000072 0.0002 1.5530 13. B(C 12,C 11) 1.5329 -0.000085 -0.0001 1.5328 14. B(C 13,C 11) 1.6425 -0.000087 -0.0012 1.6413 15. B(C 13,C 1) 1.4482 -0.000087 0.0005 1.4487 16. B(C 14,C 13) 1.5367 -0.000000 0.0009 1.5376 17. B(C 15,C 14) 1.5546 0.000141 0.0000 1.5546 18. B(C 16,C 15) 1.5323 -0.000217 -0.0007 1.5316 19. B(C 16,C 0) 1.5917 -0.000076 0.0002 1.5920 20. B(C 17,C 16) 1.5387 -0.000030 -0.0004 1.5383 21. B(C 18,C 16) 1.5126 -0.000126 -0.0000 1.5126 22. B(C 19,C 18) 1.3314 0.000039 0.0000 1.3315 23. B(H 20,C 0) 1.0969 0.000067 -0.0001 1.0968 24. B(H 21,C 0) 1.1035 0.000039 0.0001 1.1035 25. B(H 22,C 2) 1.1015 0.000046 -0.0000 1.1015 26. B(H 23,C 2) 1.0960 -0.000126 0.0002 1.0961 27. B(H 24,C 3) 1.0986 -0.000010 0.0000 1.0987 28. B(H 25,C 3) 1.0971 0.000086 -0.0002 1.0969 29. B(H 26,C 4) 1.1063 0.000024 -0.0000 1.1063 30. B(H 27,C 6) 1.0995 0.000014 -0.0000 1.0994 31. B(H 28,C 6) 1.0995 -0.000024 0.0000 1.0995 32. B(H 29,C 6) 1.1012 0.000100 -0.0002 1.1011 33. B(H 30,C 7) 1.0997 0.000010 -0.0000 1.0997 34. B(H 31,C 7) 1.0960 0.000000 0.0000 1.0961 35. B(H 32,C 7) 1.1002 -0.000013 0.0000 1.1002 36. B(H 33,C 8) 1.1009 0.000015 -0.0000 1.1009 37. B(H 34,C 8) 1.1041 0.000001 -0.0000 1.1041 38. B(H 35,C 9) 1.0994 0.000071 -0.0001 1.0993 39. B(H 36,C 9) 1.1009 0.000017 -0.0000 1.1009 40. B(H 37,C 10) 1.1035 -0.000009 0.0000 1.1035 41. B(H 38,C 10) 1.0997 -0.000073 0.0001 1.0998 42. B(H 39,C 12) 1.0999 0.000131 0.0000 1.0999 43. B(H 40,C 12) 1.0948 -0.000015 0.0000 1.0948 44. B(H 41,C 12) 1.0996 0.000074 -0.0000 1.0996 45. B(H 42,C 13) 1.1000 -0.000062 0.0002 1.1002 46. B(H 43,C 14) 1.0972 0.000024 -0.0001 1.0971 47. B(H 44,C 14) 1.0973 -0.000024 0.0001 1.0974 48. B(H 45,C 15) 1.0991 -0.000022 0.0000 1.0992 49. B(H 46,C 15) 1.0983 0.000054 -0.0000 1.0983 50. B(H 47,C 17) 1.0981 -0.000033 0.0001 1.0982 51. B(H 48,C 17) 1.1023 -0.000004 -0.0001 1.1022 52. B(H 49,C 17) 1.1006 -0.000062 0.0001 1.1007 53. B(H 50,C 18) 1.0963 -0.000023 0.0001 1.0963 54. B(H 51,C 19) 1.0915 -0.000072 -0.0000 1.0915 55. B(H 52,C 19) 1.0910 0.000003 0.0000 1.0910 56. A(H 20,C 0,H 21) 110.36 0.000020 -0.07 110.29 57. A(C 1,C 0,H 21) 110.97 -0.000019 -0.04 110.94 58. A(C 1,C 0,H 20) 113.02 -0.000082 -0.01 113.02 59. A(C 16,C 0,H 21) 105.52 -0.000008 -0.12 105.40 60. A(C 16,C 0,H 20) 112.19 0.000005 0.08 112.27 61. A(C 1,C 0,C 16) 104.39 0.000092 0.15 104.54 62. A(C 0,C 1,C 2) 123.14 0.000087 -0.13 123.01 63. A(C 0,C 1,C 13) 118.85 -0.000098 0.18 119.03 64. A(C 2,C 1,C 13) 118.00 0.000011 -0.05 117.95 65. A(C 1,C 2,C 3) 106.78 -0.000135 0.02 106.80 66. A(C 1,C 2,H 22) 109.32 0.000029 0.02 109.33 67. A(C 3,C 2,H 22) 106.99 0.000079 0.02 107.01 68. A(C 1,C 2,H 23) 112.46 0.000045 -0.03 112.43 69. A(C 3,C 2,H 23) 111.16 0.000007 -0.02 111.15 70. A(H 22,C 2,H 23) 109.93 -0.000025 -0.01 109.92 71. A(C 2,C 3,H 25) 106.20 0.000031 -0.02 106.18 72. A(H 24,C 3,H 25) 106.93 -0.000024 0.02 106.94 73. A(C 2,C 3,H 24) 109.23 -0.000084 -0.00 109.23 74. A(C 4,C 3,H 24) 111.81 -0.000021 -0.01 111.80 75. A(C 2,C 3,C 4) 111.05 0.000100 -0.01 111.04 76. A(C 4,C 3,H 25) 111.39 -0.000006 0.02 111.41 77. A(C 3,C 4,C 11) 111.71 -0.000025 0.01 111.72 78. A(C 5,C 4,H 26) 103.67 -0.000002 -0.01 103.66 79. A(C 3,C 4,C 5) 113.54 -0.000004 0.00 113.55 80. A(C 11,C 4,H 26) 104.86 0.000002 -0.03 104.84 81. A(C 5,C 4,C 11) 115.21 0.000011 0.03 115.24 82. A(C 3,C 4,H 26) 106.72 0.000023 -0.02 106.71 83. A(C 4,C 5,C 7) 114.29 -0.000028 0.02 114.31 84. A(C 4,C 5,C 6) 108.70 0.000047 -0.01 108.69 85. A(C 6,C 5,C 8) 107.70 0.000025 -0.01 107.70 86. A(C 6,C 5,C 7) 107.62 -0.000031 0.02 107.64 87. A(C 7,C 5,C 8) 110.65 0.000003 -0.01 110.64 88. A(C 4,C 5,C 8) 107.67 -0.000011 -0.01 107.66 89. A(H 28,C 6,H 29) 108.62 -0.000001 -0.00 108.62 90. A(C 5,C 6,H 29) 111.54 -0.000033 0.01 111.54 91. A(H 27,C 6,H 28) 107.00 -0.000016 0.00 107.00 92. A(C 5,C 6,H 28) 112.34 0.000035 -0.01 112.32 93. A(C 5,C 6,H 27) 109.54 0.000006 -0.00 109.54 94. A(H 27,C 6,H 29) 107.60 0.000009 0.01 107.61 95. A(C 5,C 7,H 31) 113.75 0.000003 -0.01 113.73 96. A(C 5,C 7,H 30) 108.91 0.000005 -0.00 108.91 97. A(H 30,C 7,H 32) 106.86 -0.000018 0.00 106.86 98. A(H 30,C 7,H 31) 106.96 0.000003 -0.01 106.95 99. A(H 31,C 7,H 32) 108.11 0.000017 0.00 108.11 100. A(C 5,C 7,H 32) 111.91 -0.000011 0.02 111.93 101. A(C 5,C 8,C 9) 114.09 0.000002 -0.02 114.07 102. A(C 9,C 8,H 34) 108.74 -0.000005 0.00 108.74 103. A(C 5,C 8,H 34) 108.33 0.000003 0.00 108.33 104. A(C 9,C 8,H 33) 110.29 0.000008 0.01 110.30 105. A(C 5,C 8,H 33) 108.73 -0.000005 0.01 108.74 106. A(H 33,C 8,H 34) 106.37 -0.000004 0.00 106.37 107. A(C 8,C 9,C 10) 111.27 0.000013 -0.00 111.27 108. A(C 10,C 9,H 36) 110.54 0.000014 -0.02 110.53 109. A(H 35,C 9,H 36) 105.70 -0.000016 0.01 105.71 110. A(C 8,C 9,H 36) 110.61 -0.000007 0.01 110.62 111. A(C 10,C 9,H 35) 108.59 0.000004 -0.00 108.59 112. A(C 8,C 9,H 35) 109.95 -0.000010 -0.00 109.95 113. A(C 9,C 10,C 11) 111.42 -0.000039 0.03 111.46 114. A(C 9,C 10,H 38) 110.21 0.000021 -0.04 110.18 115. A(C 11,C 10,H 38) 110.31 -0.000004 0.02 110.32 116. A(H 37,C 10,H 38) 107.17 -0.000003 -0.02 107.16 117. A(C 11,C 10,H 37) 108.84 0.000013 -0.01 108.83 118. A(C 9,C 10,H 37) 108.77 0.000013 0.01 108.77 119. A(C 10,C 11,C 13) 106.06 0.000084 0.07 106.13 120. A(C 12,C 11,C 13) 109.61 -0.000203 -0.10 109.51 121. A(C 4,C 11,C 13) 105.79 0.000090 0.01 105.81 122. A(C 10,C 11,C 12) 110.63 -0.000004 0.01 110.64 123. A(C 4,C 11,C 12) 114.63 0.000008 0.07 114.70 124. A(C 4,C 11,C 10) 109.66 0.000032 -0.06 109.60 125. A(H 40,C 12,H 41) 107.37 -0.000016 -0.01 107.36 126. A(H 39,C 12,H 41) 107.68 0.000010 0.04 107.72 127. A(C 11,C 12,H 41) 113.33 0.000011 -0.01 113.32 128. A(H 39,C 12,H 40) 105.97 0.000018 0.04 106.01 129. A(C 11,C 12,H 40) 110.94 -0.000017 0.04 110.98 130. A(C 11,C 12,H 39) 111.20 -0.000005 -0.09 111.11 131. A(C 1,C 13,C 14) 115.87 0.000022 0.21 116.09 132. A(C 1,C 13,C 11) 103.06 0.000004 0.20 103.25 133. A(C 11,C 13,C 14) 114.39 -0.000151 0.09 114.48 134. A(C 14,C 13,H 42) 111.88 0.000045 -0.20 111.68 135. A(C 11,C 13,H 42) 101.82 0.000103 -0.10 101.72 136. A(C 1,C 13,H 42) 108.57 -0.000016 -0.22 108.35 137. A(C 13,C 14,C 15) 116.72 0.000016 0.14 116.86 138. A(H 43,C 14,H 44) 104.99 -0.000019 -0.02 104.97 139. A(C 15,C 14,H 44) 110.23 0.000070 -0.04 110.19 140. A(C 13,C 14,H 44) 107.39 -0.000013 -0.17 107.22 141. A(C 15,C 14,H 43) 107.92 0.000008 -0.01 107.91 142. A(C 13,C 14,H 43) 108.96 -0.000069 0.09 109.05 143. A(C 14,C 15,C 16) 115.82 -0.000028 0.05 115.87 144. A(H 45,C 15,H 46) 106.49 0.000034 0.00 106.49 145. A(C 16,C 15,H 46) 107.92 -0.000074 -0.05 107.87 146. A(C 14,C 15,H 46) 107.53 0.000018 0.11 107.64 147. A(C 16,C 15,H 45) 108.40 -0.000032 -0.01 108.40 148. A(C 14,C 15,H 45) 110.26 0.000083 -0.10 110.16 149. A(C 0,C 16,C 17) 110.34 0.000010 0.10 110.44 150. A(C 0,C 16,C 15) 106.84 -0.000018 -0.18 106.66 151. A(C 17,C 16,C 18) 107.57 -0.000264 0.10 107.67 152. A(C 15,C 16,C 18) 113.73 0.000077 0.03 113.76 153. A(C 0,C 16,C 18) 106.58 0.000145 -0.08 106.50 154. A(C 15,C 16,C 17) 111.67 0.000060 0.03 111.70 155. A(H 48,C 17,H 49) 108.42 -0.000001 -0.00 108.42 156. A(H 47,C 17,H 49) 107.80 0.000021 -0.03 107.78 157. A(C 16,C 17,H 49) 111.37 0.000031 -0.02 111.35 158. A(H 47,C 17,H 48) 107.44 0.000024 -0.01 107.43 159. A(C 16,C 17,H 48) 112.35 -0.000046 0.03 112.38 160. A(C 16,C 17,H 47) 109.28 -0.000026 0.03 109.31 161. A(C 19,C 18,H 50) 118.79 -0.000053 -0.01 118.77 162. A(C 16,C 18,H 50) 114.25 -0.000182 -0.04 114.22 163. A(C 16,C 18,C 19) 126.85 0.000231 0.08 126.94 164. A(H 51,C 19,H 52) 116.75 -0.000011 -0.02 116.73 165. A(C 18,C 19,H 52) 120.21 -0.000026 -0.01 120.20 166. A(C 18,C 19,H 51) 123.03 0.000036 0.04 123.06 167. D(C 2,C 1,C 0,H 20) 1.33 -0.000028 -0.38 0.95 168. D(C 13,C 1,C 0,H 20) -178.17 0.000003 -0.43 -178.61 169. D(C 2,C 1,C 0,C 16) -120.86 -0.000049 -0.57 -121.43 170. D(C 2,C 1,C 0,H 21) 125.92 -0.000079 -0.49 125.43 171. D(C 13,C 1,C 0,C 16) 59.63 -0.000017 -0.62 59.01 172. D(C 3,C 2,C 1,C 0) -116.75 0.000119 -0.16 -116.91 173. D(C 3,C 2,C 1,C 13) 62.76 0.000087 -0.11 62.65 174. D(H 23,C 2,C 1,C 0) 5.43 0.000065 -0.19 5.25 175. D(H 22,C 2,C 1,C 13) -52.66 0.000052 -0.15 -52.81 176. D(H 22,C 2,C 1,C 0) 127.83 0.000084 -0.20 127.63 177. D(H 24,C 3,C 2,H 22) -170.51 -0.000020 -0.11 -170.62 178. D(C 4,C 3,C 2,H 23) -174.24 0.000020 -0.10 -174.34 179. D(H 24,C 3,C 2,H 23) -50.47 0.000003 -0.12 -50.59 180. D(C 4,C 3,C 2,C 1) -51.24 -0.000008 -0.13 -51.37 181. D(H 24,C 3,C 2,C 1) 72.53 -0.000025 -0.15 72.38 182. D(C 4,C 3,C 2,H 22) 65.72 -0.000003 -0.09 65.63 183. D(C 11,C 4,C 3,H 25) 174.45 0.000007 0.06 174.51 184. D(C 11,C 4,C 3,C 2) 56.30 -0.000093 0.08 56.37 185. D(C 11,C 4,C 3,H 24) -65.98 -0.000042 0.09 -65.89 186. D(C 5,C 4,C 3,H 25) -53.22 -0.000005 0.12 -53.10 187. D(C 5,C 4,C 3,C 2) -171.37 -0.000105 0.14 -171.23 188. D(C 5,C 4,C 3,H 24) 66.35 -0.000054 0.15 66.50 189. D(C 6,C 5,C 4,C 3) 61.02 0.000018 -0.08 60.94 190. D(C 7,C 5,C 4,H 26) -174.62 0.000018 -0.08 -174.70 191. D(C 7,C 5,C 4,C 3) -59.21 0.000043 -0.10 -59.31 192. D(C 7,C 5,C 4,C 11) 71.41 0.000012 -0.05 71.36 193. D(C 6,C 5,C 4,H 26) -54.39 -0.000006 -0.05 -54.44 194. D(C 6,C 5,C 4,C 11) -168.36 -0.000012 -0.03 -168.39 195. D(H 27,C 6,C 5,C 8) 51.56 -0.000024 0.08 51.64 196. D(H 27,C 6,C 5,C 7) -67.77 -0.000024 0.08 -67.69 197. D(H 27,C 6,C 5,C 4) 167.95 0.000001 0.06 168.00 198. D(H 28,C 6,C 5,C 8) 170.32 -0.000019 0.07 170.39 199. D(H 28,C 6,C 5,C 7) 50.99 -0.000018 0.07 51.07 200. D(H 28,C 6,C 5,C 4) -73.29 0.000006 0.05 -73.24 201. D(H 31,C 7,C 5,C 8) 52.55 0.000006 -0.38 52.17 202. D(H 31,C 7,C 5,C 6) 169.98 0.000019 -0.38 169.60 203. D(H 31,C 7,C 5,C 4) -69.19 0.000038 -0.38 -69.56 204. D(H 30,C 7,C 5,C 8) -66.64 -0.000004 -0.35 -67.00 205. D(H 30,C 7,C 5,C 6) 50.79 0.000010 -0.36 50.43 206. D(H 30,C 7,C 5,C 4) 171.62 0.000029 -0.35 171.28 207. D(H 33,C 8,C 5,C 7) 50.79 -0.000001 0.01 50.80 208. D(H 33,C 8,C 5,C 6) -66.59 0.000021 -0.00 -66.59 209. D(H 33,C 8,C 5,C 4) 176.35 -0.000042 0.02 176.37 210. D(C 9,C 8,C 5,C 4) 52.80 -0.000050 0.02 52.81 211. D(C 9,C 8,C 5,C 6) 169.86 0.000012 -0.01 169.85 212. D(C 9,C 8,C 5,C 7) -72.76 -0.000009 0.01 -72.75 213. D(H 35,C 9,C 8,H 34) -56.47 0.000001 -0.01 -56.48 214. D(H 35,C 9,C 8,H 33) 59.80 -0.000002 -0.01 59.79 215. D(H 35,C 9,C 8,C 5) -177.50 -0.000001 -0.00 -177.50 216. D(C 10,C 9,C 8,H 34) 63.88 0.000008 -0.01 63.86 217. D(C 10,C 9,C 8,H 33) -179.85 0.000004 -0.01 -179.86 218. D(C 10,C 9,C 8,C 5) -57.15 0.000006 -0.00 -57.15 219. D(H 37,C 10,C 9,H 36) 173.45 0.000001 -0.00 173.44 220. D(H 37,C 10,C 9,H 35) 57.91 0.000010 -0.01 57.91 221. D(H 37,C 10,C 9,C 8) -63.23 0.000012 -0.00 -63.24 222. D(C 11,C 10,C 9,C 8) 56.74 0.000012 0.01 56.76 223. D(C 11,C 10,C 9,H 35) 177.89 0.000010 0.01 177.90 224. D(C 11,C 10,C 9,H 36) -66.58 0.000002 0.01 -66.56 225. D(C 12,C 11,C 4,C 5) -71.14 -0.000003 -0.02 -71.16 226. D(C 12,C 11,C 4,C 3) 60.36 -0.000024 0.03 60.38 227. D(C 10,C 11,C 4,H 26) -59.30 0.000019 0.02 -59.28 228. D(C 10,C 11,C 4,C 5) 53.99 0.000023 0.00 53.99 229. D(C 10,C 11,C 4,C 3) -174.52 0.000003 0.05 -174.47 230. D(C 12,C 11,C 10,H 38) -49.76 0.000005 0.08 -49.67 231. D(C 12,C 11,C 10,H 37) -167.07 0.000003 0.10 -166.98 232. D(C 12,C 11,C 10,C 9) 72.99 0.000002 0.07 73.06 233. D(C 4,C 11,C 10,H 38) -177.16 -0.000027 0.03 -177.13 234. D(C 4,C 11,C 10,H 37) 65.52 -0.000029 0.04 65.56 235. D(C 4,C 11,C 10,C 9) -54.41 -0.000029 0.02 -54.40 236. D(C 12,C 11,C 4,H 26) 175.58 -0.000007 -0.00 175.57 237. D(H 40,C 12,C 11,C 13) -156.87 0.000042 -0.69 -157.56 238. D(H 40,C 12,C 11,C 10) -40.26 0.000021 -0.66 -40.93 239. D(H 40,C 12,C 11,C 4) 84.36 0.000067 -0.68 83.68 240. D(H 39,C 12,C 11,C 13) -39.21 0.000050 -0.67 -39.88 241. D(H 39,C 12,C 11,C 10) 77.40 0.000029 -0.64 76.76 242. D(H 39,C 12,C 11,C 4) -157.98 0.000075 -0.66 -158.63 243. D(C 14,C 13,C 11,C 10) -55.45 0.000020 0.27 -55.18 244. D(C 14,C 13,C 11,C 4) -171.89 -0.000097 0.30 -171.59 245. D(C 1,C 13,C 11,C 12) -62.65 0.000019 -0.20 -62.85 246. D(C 1,C 13,C 11,C 10) 177.90 0.000084 -0.20 177.70 247. D(C 1,C 13,C 11,C 4) 61.45 -0.000033 -0.17 61.28 248. D(H 42,C 13,C 1,C 0) -140.97 -0.000011 0.15 -140.82 249. D(C 14,C 13,C 1,C 2) 166.37 0.000083 -0.20 166.17 250. D(C 14,C 13,C 1,C 0) -14.10 0.000054 -0.15 -14.25 251. D(C 11,C 13,C 1,C 2) -67.93 -0.000092 0.20 -67.73 252. D(C 14,C 13,C 11,C 12) 64.01 -0.000045 0.27 64.27 253. D(C 11,C 13,C 1,C 0) 111.60 -0.000122 0.25 111.85 254. D(H 43,C 14,C 13,H 42) -133.37 0.000033 1.60 -131.77 255. D(H 43,C 14,C 13,C 11) -18.26 0.000097 1.40 -16.86 256. D(H 43,C 14,C 13,C 1) 101.45 -0.000003 1.90 103.35 257. D(C 15,C 14,C 13,H 42) 104.14 0.000066 1.44 105.58 258. D(C 15,C 14,C 13,C 11) -140.75 0.000130 1.24 -139.51 259. D(C 15,C 14,C 13,C 1) -21.05 0.000030 1.75 -19.30 260. D(H 45,C 15,C 14,H 44) 5.11 -0.000018 -2.68 2.43 0.28 261. D(H 45,C 15,C 14,H 43) 119.25 0.000001 -2.73 116.52 0.29 262. D(H 45,C 15,C 14,C 13) -117.72 -0.000072 -2.52 -120.24 0.28 263. D(C 16,C 15,C 14,H 44) 128.65 -0.000014 -2.73 125.91 0.29 264. D(C 16,C 15,C 14,H 43) -117.22 0.000006 -2.78 -120.00 0.30 265. D(C 16,C 15,C 14,C 13) 5.82 -0.000067 -2.58 3.24 0.29 266. D(C 17,C 16,C 15,H 45) 42.26 0.000076 1.62 43.88 267. D(C 17,C 16,C 15,C 14) -82.24 0.000011 1.73 -80.51 268. D(C 0,C 16,C 15,H 46) -82.05 0.000097 1.62 -80.43 269. D(C 0,C 16,C 15,H 45) 162.99 0.000111 1.65 164.64 270. D(C 0,C 16,C 15,C 14) 38.49 0.000046 1.75 40.24 271. D(C 17,C 16,C 0,H 21) 168.57 0.000003 -0.24 168.33 272. D(C 17,C 16,C 0,H 20) -71.22 0.000024 -0.35 -71.57 273. D(C 17,C 16,C 0,C 1) 51.52 -0.000013 -0.22 51.30 274. D(C 15,C 16,C 0,H 21) 46.99 -0.000065 -0.22 46.77 275. D(C 15,C 16,C 0,H 20) 167.20 -0.000044 -0.33 166.87 276. D(C 17,C 16,C 15,H 46) 157.22 0.000061 1.59 158.81 277. D(C 15,C 16,C 0,C 1) -70.06 -0.000081 -0.20 -70.26 278. D(H 48,C 17,C 16,C 18) 176.66 -0.000029 -0.10 176.56 279. D(H 48,C 17,C 16,C 15) 51.21 0.000022 -0.23 50.98 280. D(H 48,C 17,C 16,C 0) -67.46 -0.000000 -0.09 -67.55 281. D(H 47,C 17,C 16,C 18) 57.50 -0.000012 -0.12 57.38 282. D(H 47,C 17,C 16,C 15) -67.94 0.000039 -0.25 -68.19 283. D(H 47,C 17,C 16,C 0) 173.39 0.000016 -0.11 173.28 284. D(H 50,C 18,C 16,C 15) -175.01 0.000022 -2.06 -177.07 285. D(H 50,C 18,C 16,C 0) -57.55 0.000137 -2.32 -59.87 286. D(C 19,C 18,C 16,C 17) -115.38 0.000172 -2.71 -118.09 287. D(C 19,C 18,C 16,C 15) 8.83 0.000104 -2.58 6.25 288. D(C 19,C 18,C 16,C 0) 126.28 0.000219 -2.84 123.44 289. D(H 52,C 19,C 18,H 50) 0.71 0.000003 -0.11 0.60 290. D(H 52,C 19,C 18,C 16) 176.72 -0.000086 0.43 177.15 291. D(H 51,C 19,C 18,H 50) -178.21 0.000104 -0.13 -178.34 292. D(H 51,C 19,C 18,C 16) -2.20 0.000015 0.41 -1.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 5.143 %) Internal coordinates : 0.000 s ( 0.261 %) B/P matrices and projection : 0.008 s (45.801 %) Hessian update/contruction : 0.002 s (11.780 %) Making the step : 0.004 s (25.119 %) Converting the step to Cartesian: 0.001 s ( 3.545 %) Storing new data : 0.000 s ( 0.266 %) Checking convergence : 0.000 s ( 0.376 %) Final printing : 0.001 s ( 7.691 %) Total time : 0.017 s Time for energy+gradient : 63.816 s Time for complete geometry iter : 64.098 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.101958 -1.056291 -0.877212 C 1.026584 -0.907069 0.090125 C 0.237249 -2.036566 0.586873 C -1.241785 -1.790507 0.131554 C -1.709913 -0.393575 0.523290 C -3.237047 -0.160157 0.294270 C -4.022939 -1.158446 1.158744 C -3.693462 -0.344057 -1.160001 C -3.573171 1.258000 0.793761 C -2.690850 2.350515 0.202440 C -1.210884 2.081268 0.482878 C -0.778063 0.707220 -0.052608 C -0.681889 0.729251 -1.582219 C 0.705691 0.415861 0.585747 C 1.746133 1.512919 0.306347 C 3.186368 1.041628 -0.040346 C 3.386841 -0.473485 -0.139652 C 3.548493 -1.117968 1.247770 C 4.581563 -0.876694 -0.975076 C 5.497094 -0.067940 -1.504738 H 2.244692 -2.093675 -1.203329 H 1.941675 -0.399505 -1.749411 H 0.241063 -2.027751 1.688321 H 0.608929 -3.000208 0.219759 H -1.319555 -1.958124 -0.951476 H -1.844773 -2.566261 0.619219 H -1.595469 -0.315907 1.620908 H -5.084378 -0.872551 1.177604 H -3.973027 -2.183157 0.763198 H -3.661234 -1.165086 2.198673 H -4.792207 -0.315293 -1.195100 H -3.331532 0.437288 -1.838119 H -3.386554 -1.319128 -1.566901 H -4.633087 1.466011 0.580754 H -3.467904 1.273131 1.892731 H -2.958232 3.324499 0.636444 H -2.867154 2.447852 -0.879866 H -1.045814 2.106577 1.573693 H -0.590713 2.875529 0.042383 H 0.235413 1.237373 -1.914223 H -1.513483 1.291486 -2.019124 H -0.690936 -0.273519 -2.033363 H 0.475760 0.337381 1.658768 H 1.389763 2.143254 -0.517788 H 1.764275 2.174323 1.181801 H 3.902122 1.439157 0.693059 H 3.456493 1.481718 -1.009666 H 4.500745 -0.795054 1.689426 H 2.745519 -0.823925 1.943248 H 3.564859 -2.216430 1.179888 H 4.702723 -1.959899 -1.093129 H 5.459905 1.018581 -1.407022 H 6.344142 -0.482594 -2.053303 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 3.972125 -1.996100 -1.657691 1 C 6.0000 0 12.011 1.939963 -1.714112 0.170311 2 C 6.0000 0 12.011 0.448336 -3.848553 1.109029 3 C 6.0000 0 12.011 -2.346633 -3.383568 0.248602 4 C 6.0000 0 12.011 -3.231267 -0.743750 0.988875 5 C 6.0000 0 12.011 -6.117133 -0.302653 0.556089 6 C 6.0000 0 12.011 -7.602252 -2.189146 2.189708 7 C 6.0000 0 12.011 -6.979632 -0.650174 -2.192085 8 C 6.0000 0 12.011 -6.752314 2.377275 1.499992 9 C 6.0000 0 12.011 -5.084970 4.441830 0.382555 10 C 6.0000 0 12.011 -2.288239 3.933027 0.912506 11 C 6.0000 0 12.011 -1.470326 1.336452 -0.099415 12 C 6.0000 0 12.011 -1.288583 1.378086 -2.989961 13 C 6.0000 0 12.011 1.333563 0.785864 1.106902 14 C 6.0000 0 12.011 3.299712 2.859003 0.578911 15 C 6.0000 0 12.011 6.021362 1.968392 -0.076242 16 C 6.0000 0 12.011 6.400202 -0.894756 -0.263905 17 C 6.0000 0 12.011 6.705679 -2.112654 2.357944 18 C 6.0000 0 12.011 8.657900 -1.656711 -1.842627 19 C 6.0000 0 12.011 10.388001 -0.128387 -2.843543 20 H 1.0000 0 1.008 4.241853 -3.956472 -2.273963 21 H 1.0000 0 1.008 3.669235 -0.754955 -3.305907 22 H 1.0000 0 1.008 0.455543 -3.831894 3.190465 23 H 1.0000 0 1.008 1.150709 -5.669571 0.415284 24 H 1.0000 0 1.008 -2.493597 -3.700318 -1.798030 25 H 1.0000 0 1.008 -3.486116 -4.849530 1.170154 26 H 1.0000 0 1.008 -3.014999 -0.596979 3.063073 27 H 1.0000 0 1.008 -9.608082 -1.648882 2.225350 28 H 1.0000 0 1.008 -7.507933 -4.125569 1.442235 29 H 1.0000 0 1.008 -6.918730 -2.201694 4.154890 30 H 1.0000 0 1.008 -9.055959 -0.595817 -2.258412 31 H 1.0000 0 1.008 -6.295683 0.826354 -3.473541 32 H 1.0000 0 1.008 -6.399660 -2.492791 -2.961014 33 H 1.0000 0 1.008 -8.755266 2.770359 1.097466 34 H 1.0000 0 1.008 -6.553388 2.405869 3.576743 35 H 1.0000 0 1.008 -5.590249 6.282392 1.202705 36 H 1.0000 0 1.008 -5.418137 4.625771 -1.662706 37 H 1.0000 0 1.008 -1.976302 3.980853 2.973850 38 H 1.0000 0 1.008 -1.116286 5.433963 0.080092 39 H 1.0000 0 1.008 0.444866 2.338295 -3.617356 40 H 1.0000 0 1.008 -2.860068 2.440555 -3.815592 41 H 1.0000 0 1.008 -1.305680 -0.516876 -3.842499 42 H 1.0000 0 1.008 0.899056 0.637558 3.134617 43 H 1.0000 0 1.008 2.626271 4.050163 -0.978478 44 H 1.0000 0 1.008 3.333996 4.108876 2.233279 45 H 1.0000 0 1.008 7.373942 2.719612 1.309691 46 H 1.0000 0 1.008 6.531825 2.800041 -1.907992 47 H 1.0000 0 1.008 8.505175 -1.502435 3.192552 48 H 1.0000 0 1.008 5.188280 -1.556992 3.672207 49 H 1.0000 0 1.008 6.736607 -4.188446 2.229665 50 H 1.0000 0 1.008 8.886859 -3.703673 -2.065715 51 H 1.0000 0 1.008 10.317726 1.924839 -2.658887 52 H 1.0000 0 1.008 11.988692 -0.911970 -3.880180 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.454110459923 0.00000000 0.00000000 C 2 1 0 1.464777110253 123.02421289 0.00000000 C 3 2 1 1.566972153487 106.79860605 243.08465788 C 4 3 2 1.524473662627 111.04287218 308.62618842 C 5 4 3 1.561753758581 113.54949403 188.77124653 C 6 5 4 1.536724398256 108.69228418 60.94451377 C 6 5 4 1.535264762677 114.31176170 300.68847219 C 6 5 4 1.540661935691 107.65978729 177.33775189 C 9 6 5 1.523726194767 114.06936778 52.81186933 C 10 9 6 1.530176384750 111.27030956 302.84773453 C 11 10 9 1.536908804614 111.45893619 56.75563237 C 12 11 10 1.532789816303 110.64116811 73.06466745 C 2 1 3 1.448709242284 119.01965359 180.44194343 C 14 2 1 1.537569346748 116.07201197 345.75014288 C 15 14 2 1.554537616889 116.81669029 340.71068577 C 16 15 14 1.531541081398 115.82677767 3.23836824 C 17 16 15 1.538321074295 111.69916796 279.48697293 C 17 16 15 1.512571475506 113.76057835 157.34407136 C 19 17 16 1.331472816411 126.93504115 6.25200134 H 1 2 3 1.096763844240 113.02394154 0.95535122 H 1 2 3 1.103534608715 110.93424350 125.43106885 H 3 2 1 1.101490519163 109.33426751 127.62957723 H 3 2 1 1.096140172426 112.43246130 5.24874831 H 4 3 2 1.098680690877 109.22564377 72.37625754 H 4 3 2 1.096907143447 106.17848714 187.37254301 H 5 4 3 1.106297957167 106.70918587 302.33694500 H 7 6 5 1.099429591323 109.53958985 168.00350739 H 7 6 5 1.099536028154 112.32317341 286.75793000 H 7 6 5 1.101057522401 111.54484790 48.97534757 H 8 6 5 1.099681703402 108.91312587 171.27609123 H 8 6 5 1.096054992633 113.73405389 290.43906861 H 8 6 5 1.100237731954 111.93462081 53.33592494 H 9 6 5 1.100937357475 108.73725930 176.36718145 H 9 6 5 1.104103297831 108.33141032 291.57123466 H 10 9 6 1.099316582436 109.95033084 182.50062593 H 10 9 6 1.100883020196 110.62123219 66.11235818 H 11 10 9 1.103525199706 108.77187639 296.76152245 H 11 10 9 1.099771479275 110.17698441 179.57772395 H 13 12 11 1.099934604407 111.11122881 76.75963801 H 13 12 11 1.094779667874 110.97582813 319.07417977 H 13 12 11 1.099618811302 113.31575593 198.19904180 H 14 2 1 1.100181941844 108.34992091 219.18455300 H 15 14 2 1.097050560169 109.06577043 103.35319080 H 15 14 2 1.097362620827 107.23315203 216.52109461 H 16 15 14 1.099188597872 110.17199947 239.76264001 H 16 15 14 1.098284525770 107.65092972 124.02937859 H 18 17 16 1.098233784003 109.30718890 291.80385967 H 18 17 16 1.102233135187 112.38082909 50.97599499 H 18 17 16 1.100678754790 111.34899705 172.83618587 H 19 17 16 1.096335392751 114.21384942 182.93482131 H 20 19 17 1.091539369339 123.06444091 358.20748299 H 20 19 17 1.091033041457 120.19872387 177.15200294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.747870537725 0.00000000 0.00000000 C 2 1 0 2.768027585615 123.02421289 0.00000000 C 3 2 1 2.961148229572 106.79860605 243.08465788 C 4 3 2 2.880837720741 111.04287218 308.62618842 C 5 4 3 2.951286892341 113.54949403 188.77124653 C 6 5 4 2.903988256019 108.69228418 60.94451377 C 6 5 4 2.901229944519 114.31176170 300.68847219 C 6 5 4 2.911429123413 107.65978729 177.33775189 C 9 6 5 2.879425211192 114.06936778 52.81186933 C 10 9 6 2.891614303771 111.27030956 302.84773453 C 11 10 9 2.904336733532 111.45893619 56.75563237 C 12 11 10 2.896552973675 110.64116811 73.06466745 C 2 1 3 2.737663715597 119.01965359 180.44194343 C 14 2 1 2.905584977265 116.07201197 345.75014288 C 15 14 2 2.937650360798 116.81669029 340.71068577 C 16 15 14 2.894193206692 115.82677767 3.23836824 C 17 16 15 2.907005536456 111.69916796 279.48697293 C 17 16 15 2.858345846688 113.76057835 157.34407136 C 19 17 16 2.516118977778 126.93504115 6.25200134 H 1 2 3 2.072583299200 113.02394154 0.95535122 H 1 2 3 2.085378189775 110.93424350 125.43106885 H 3 2 1 2.081515420330 109.33426751 127.62957723 H 3 2 1 2.071404730274 112.43246130 5.24874831 H 4 3 2 2.076205614385 109.22564377 72.37625754 H 4 3 2 2.072854095456 106.17848714 187.37254301 H 5 4 3 2.090600161563 106.70918587 302.33694500 H 7 6 5 2.077620831129 109.53958985 168.00350739 H 7 6 5 2.077821967591 112.32317341 286.75793000 H 7 6 5 2.080697175032 111.54484790 48.97534757 H 8 6 5 2.078097253914 108.91312587 171.27609123 H 8 6 5 2.071243763794 113.73405389 290.43906861 H 8 6 5 2.079147995599 111.93462081 53.33592494 H 9 6 5 2.080470096230 108.73725930 176.36718145 H 9 6 5 2.086452856461 108.33141032 291.57123466 H 10 9 6 2.077407275283 109.95033084 182.50062593 H 10 9 6 2.080367413655 110.62123219 66.11235818 H 11 10 9 2.085360409326 108.77187639 296.76152245 H 11 10 9 2.078266905727 110.17698441 179.57772395 H 13 12 11 2.078575167551 111.11122881 76.75963801 H 13 12 11 2.068833749267 110.97582813 319.07417977 H 13 12 11 2.077978405068 113.31575593 198.19904180 H 14 2 1 2.079042567571 108.34992091 219.18455300 H 15 14 2 2.073125113785 109.06577043 103.35319080 H 15 14 2 2.073714822966 107.23315203 216.52109461 H 16 15 14 2.077165419507 110.17199947 239.76264001 H 16 15 14 2.075456970829 107.65092972 124.02937859 H 18 17 16 2.075361082786 109.30718890 291.80385967 H 18 17 16 2.082918761236 112.38082909 50.97599499 H 18 17 16 2.079981407979 111.34899705 172.83618587 H 19 17 16 2.071773643225 114.21384942 182.93482131 H 20 19 17 2.062710472444 123.06444091 358.20748299 H 20 19 17 2.061753651412 120.19872387 177.15200294 ************************************************************ * 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 ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 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 ... 1.0e-14 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 20381 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 47779 la=0 lb=0: 7015 shell pairs la=1 lb=0: 7800 shell pairs la=1 lb=1: 2188 shell pairs la=2 lb=0: 2077 shell pairs la=2 lb=1: 1143 shell pairs la=2 lb=2: 158 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= 1750.794894071894 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.507e-04 Time for diagonalization ... 0.014 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 ... 0.024 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-12 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 ... 553601 Total number of batches ... 8675 Average number of points per batch ... 63 Average number of grid points per atom ... 10445 -------------------- 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-12 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 ... 57668 Total number of batches ... 480 Average number of points per batch ... 120 Average number of grid points per atom ... 1088 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-12 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 ... 124730 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2353 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-12 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 ... 242618 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4578 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 118.1 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 (tsopt_step1to3_image29.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 37.4 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 -780.7691120460528964 0.00e+00 6.68e-05 3.27e-03 1.58e-02 0.700 4.1 2 -780.7695748319063114 -4.63e-04 6.08e-05 3.14e-03 1.31e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -780.7699656154698005 -3.91e-04 5.47e-05 3.03e-03 1.04e-02 0.700 1.9 4 -780.7702758328453001 -3.10e-04 1.45e-04 8.26e-03 7.87e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711653293342806 -8.89e-04 1.42e-05 6.79e-04 9.08e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -780.7711734827014425 -8.15e-06 8.58e-06 3.97e-04 1.94e-04 4.1 7 -780.7711753149781089 -1.83e-06 4.33e-06 1.82e-04 6.12e-05 2.7 8 -780.7711755426350919 -2.28e-07 1.13e-06 4.91e-05 1.87e-05 2.5 9 -780.7711755431794245 -5.44e-10 5.71e-07 3.04e-05 2.30e-05 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 8.239 sec) Old exchange energy : -62.112898337 Eh New exchange energy : -62.112902818 Eh Exchange energy change after final integration : -0.000004482 Eh Total energy after final integration : -780.771180025 Eh **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77118002468308 Eh -21245.86393 eV Components: Nuclear Repulsion : 1750.79489407189362 Eh 47641.55112 eV Electronic Energy : -2531.56606961507305 Eh -68887.41492 eV One Electron Energy: -4510.65418481475444 Eh -122741.14041 eV Two Electron Energy: 1979.08811519968140 Eh 53853.72549 eV Virial components: Potential Energy : -1551.94004898083767 Eh -42230.43569 eV Kinetic Energy : 771.16886895615460 Eh 20984.57176 eV Virial Ratio : 2.01245163213282 DFT components: N(Alpha) : 75.999965547875 electrons N(Beta) : 75.999965547875 electrons N(Total) : 151.999931095750 electrons E(XC) : -58.010538588008 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.4433e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 3.0365e-05 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.7078e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 9.0811e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 2.3010e-05 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.7796e-05 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 32 sec Finished LeanSCF after 32.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2416, -0.0218, 0.0055) 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: 35.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771180024683 ------------------------- -------------------- ************************************************************ * 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 ( 0.5 sec) COSX-gradient ... done ( 18.8 sec) XC gradient ... done ( 3.7 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000043725 0.000015891 -0.000057069 2 C : 0.000017967 -0.000031099 0.000009405 3 C : -0.000007215 -0.000001312 0.000010655 4 C : 0.000010007 -0.000008542 0.000000303 5 C : -0.000002943 0.000004776 -0.000003789 6 C : 0.000007869 -0.000012132 0.000001446 7 C : -0.000004042 0.000000903 0.000002169 8 C : -0.000001300 0.000005227 0.000005613 9 C : -0.000000492 0.000000242 -0.000002355 10 C : -0.000000294 0.000006648 -0.000001125 11 C : 0.000007966 0.000001527 -0.000006821 12 C : -0.000000743 0.000010491 0.000008249 13 C : -0.000004428 -0.000005797 0.000000430 14 C : 0.000035986 -0.000038507 0.000019999 15 C : -0.000100489 0.000069248 -0.000020616 16 C : 0.000093003 -0.000082710 0.000014675 17 C : 0.000026319 0.000043699 0.000043576 18 C : 0.000005101 0.000001708 0.000028237 19 C : -0.000015887 0.000042226 0.000003476 20 C : -0.000002302 -0.000000303 -0.000013998 21 H : 0.000008045 -0.000001792 -0.000012822 22 H : 0.000002680 0.000030027 -0.000009718 23 H : -0.000001235 0.000002609 0.000000922 24 H : 0.000001502 -0.000003164 0.000007526 25 H : -0.000003757 -0.000001467 0.000006312 26 H : 0.000001180 0.000001144 0.000004575 27 H : -0.000000172 0.000008695 -0.000002572 28 H : 0.000000667 0.000001343 0.000000170 29 H : 0.000001412 0.000001596 0.000006921 30 H : 0.000000739 0.000004152 0.000000544 31 H : -0.000000995 -0.000001738 0.000003082 32 H : 0.000004129 -0.000004766 0.000001334 33 H : -0.000000123 -0.000002183 0.000002385 34 H : -0.000000633 0.000002881 -0.000000247 35 H : -0.000001249 0.000004225 -0.000001455 36 H : -0.000000055 0.000001651 -0.000004550 37 H : 0.000001110 0.000001516 -0.000001783 38 H : -0.000000712 0.000001661 -0.000004408 39 H : 0.000020173 0.000000821 -0.000002885 40 H : 0.000000530 -0.000005119 -0.000004631 41 H : -0.000003022 -0.000006893 -0.000002802 42 H : -0.000007713 -0.000000413 -0.000009886 43 H : -0.000009111 0.000000663 -0.000007666 44 H : -0.000037294 0.000003435 0.000020017 45 H : -0.000041139 0.000004932 -0.000023633 46 H : 0.000038133 -0.000012849 -0.000049641 47 H : -0.000008065 -0.000026232 0.000004282 48 H : 0.000006736 0.000003916 -0.000001077 49 H : 0.000005666 0.000010414 -0.000006650 50 H : 0.000000543 -0.000004505 0.000008162 51 H : 0.000002487 -0.000020401 0.000021841 52 H : 0.000002198 -0.000011699 0.000003897 53 H : -0.000003013 -0.000004645 0.000011995 Difference to translation invariance: : 0.0000000001 -0.0000000000 -0.0000000002 Difference to rotation invariance: : -0.0006283133 0.0000801586 0.0000050181 Norm of the Cartesian gradient ... 0.0002503535 RMS gradient ... 0.0000198543 MAX gradient ... 0.0001004887 ------- TIMINGS ------- Total SCF gradient time .... 23.128 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.124 sec ( 0.5%) RI-J Coulomb gradient .... 0.472 sec ( 2.0%) COSX gradient .... 18.835 sec ( 81.4%) XC gradient .... 3.694 sec ( 16.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 112.9 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 .... -780.771180025 Eh Current gradient norm .... 0.000250354 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: -0.001310715 0.002417862 0.003207954 0.003670497 0.004269278 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 -0.00131072 and components: 1. -0.00613094 2. 0.00181837 3. -0.00234588 4. 0.00209551 5. -0.00021697 6. -0.00005320 7. 0.00023044 8. 0.00042930 9. 0.00058803 10. -0.00050162 11. -0.00098913 12. 0.00098870 13. 0.00212616 14. -0.00981201 15. 0.00084562 16. -0.01224834 17. -0.00164330 18. 0.00834047 19. 0.01866376 20. 0.00154943 21. -0.00016676 22. -0.00021013 23. -0.00071605 24. -0.00181192 25. 0.00143409 26. 0.00030365 27. -0.00081616 28. -0.00010035 29. -0.00015081 30. 0.00003361 31. 0.00003990 32. -0.00009053 33. 0.00003944 34. -0.00013899 35. -0.00021912 36. -0.00003211 37. 0.00009216 38. -0.00001948 39. 0.00000569 40. 0.00019616 41. 0.00102619 42. -0.00187995 43. -0.00034629 44. -0.00010673 45. 0.00072670 46. 0.00186359 47. -0.00036337 48. -0.00013582 49. -0.00191542 50. -0.00014564 51. -0.00074170 52. 0.00032661 53. 0.00017386 54. -0.00064798 55. 0.00006281 56. 0.01107757 57. 0.01121002 58. 0.00979918 59. -0.00124620 60. -0.00653063 61. -0.02652577 62. 0.01523720 63. -0.01752861 64. 0.00283064 65. 0.01678942 66. -0.01332985 67. -0.00259211 68. -0.00002654 69. 0.00310580 70. -0.00380137 71. 0.00224424 72. -0.00091244 73. -0.00281482 74. -0.00222893 75. 0.00608455 76. -0.00245238 77. -0.00275786 78. 0.00029541 79. -0.00104363 80. 0.00118154 81. 0.00058858 82. 0.00249401 83. 0.00121716 84. -0.00064675 85. 0.00030386 86. -0.00083938 87. -0.00110785 88. 0.00103052 89. -0.00016997 90. 0.00007409 91. 0.00008885 92. -0.00026946 93. 0.00028732 94. 0.00000043 95. 0.00072689 96. -0.00051524 97. -0.00041729 98. 0.00008374 99. -0.00018157 100. 0.00023291 101. 0.00087019 102. -0.00030407 103. 0.00027798 104. -0.00020361 105. -0.00049162 106. -0.00020985 107. -0.00186377 108. 0.00086503 109. 0.00014425 110. 0.00017936 111. 0.00078475 112. 0.00001788 113. 0.00096738 114. 0.00365526 115. -0.00401383 116. 0.00028991 117. 0.00003972 118. -0.00096237 119. -0.00196482 120. 0.01037724 121. -0.00551894 122. -0.00197031 123. -0.00807605 124. 0.00754027 125. -0.00004977 126. -0.00230724 127. 0.00111866 128. -0.00152098 129. -0.00278876 130. 0.00522314 131. -0.02486414 132. -0.00292171 133. 0.00375975 134. 0.00941340 135. 0.00692296 136. 0.01166611 137. -0.01729363 138. 0.00194328 139. 0.00007361 140. 0.01486910 141. 0.00565558 142. -0.00353135 143. -0.00634127 144. -0.00126763 145. 0.01199754 146. -0.01891853 147. 0.00303672 148. 0.01163247 149. -0.00316125 150. 0.00898722 151. -0.00709074 152. 0.01044417 153. -0.00617072 154. -0.00324029 155. 0.00156447 156. 0.00088433 157. 0.00145198 158. -0.00127225 159. 0.00014249 160. -0.00280742 161. -0.00235422 162. -0.00452191 163. 0.00610527 164. 0.00008681 165. -0.00266667 166. 0.00249625 167. 0.06706149 168. 0.04396714 169. 0.08703748 170. 0.09741436 171. 0.06394314 172. -0.06052200 173. -0.03762706 174. -0.04531991 175. -0.03688774 176. -0.05978269 177. 0.03091414 178. 0.02711938 179. 0.02645737 180. 0.03995095 181. 0.03928893 182. 0.03157615 183. -0.01265941 184. -0.01784068 185. -0.01699734 186. -0.01541629 187. -0.02059757 188. -0.01975422 189. 0.01346061 190. 0.01155416 191. 0.01420155 192. 0.00966722 193. 0.01081323 194. 0.00892629 195. 0.00426109 196. 0.00586171 197. 0.00529727 198. 0.00439099 199. 0.00599161 200. 0.00542717 201. 0.00813641 202. 0.00739667 203. 0.00674762 204. 0.00792733 205. 0.00718759 206. 0.00653854 207. 0.00160135 208. 0.00304745 209. 0.00311103 210. 0.00313792 211. 0.00307434 212. 0.00162824 213. -0.00464102 214. -0.00518424 215. -0.00535438 216. -0.00485474 217. -0.00539795 218. -0.00556809 219. -0.00231614 220. -0.00341960 221. -0.00278709 222. -0.00277188 223. -0.00340439 224. -0.00230093 225. -0.01140036 226. -0.01506798 227. -0.01544021 228. -0.01404974 229. -0.01771737 230. 0.00055711 231. 0.00249819 232. 0.00307233 233. 0.00686641 234. 0.00880750 235. 0.00938163 236. -0.01279082 237. -0.01497320 238. -0.01230710 239. -0.01002327 240. -0.01532567 241. -0.01265956 242. -0.01037573 243. 0.00101557 244. -0.00411909 245. 0.03500857 246. 0.03295365 247. 0.02781899 248. 0.03744346 249. 0.01829886 250. 0.04033600 251. 0.00471186 252. 0.00307049 253. 0.02674900 254. -0.22460400 255. -0.20668278 256. -0.22790913 257. -0.21666330 258. -0.19874208 259. -0.21996842 260. 0.28229658 261. 0.28772727 262. 0.27526417 263. 0.29117875 264. 0.29660944 265. 0.28414633 266. -0.15944960 267. -0.17278881 268. -0.15317040 269. -0.15946740 270. -0.17280662 271. 0.00107640 272. 0.01013515 273. 0.00110435 274. 0.00121086 275. 0.01026961 276. -0.15315260 277. 0.00123880 278. -0.00835382 279. -0.01425333 280. -0.02137679 281. -0.00498342 282. -0.01088293 283. -0.01800639 284. 0.00769122 285. 0.02069018 286. 0.03015108 287. 0.02764097 288. 0.04063994 289. 0.00532535 290. -0.01557598 291. 0.01018669 292. -0.01071463 Lambda that maximizes along the TS mode: 0.00000000 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000135 step = 0.00000135 In cycle 2: lambdaN = -0.00000135 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000135 The final length of the internal step .... 0.0125 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007321157 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031621115 RMS(Int)= 0.0007321732 done Storing new coordinates .... done The predicted energy change is .... -0.000000673 Previously predicted energy change .... -0.000004747 Actually observed energy change .... -0.000003645 Ratio of predicted to observed change .... 0.768003324 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000036454 0.0000050000 YES RMS gradient 0.0000165203 0.0001000000 YES MAX gradient 0.0001257639 0.0003000000 YES RMS step 0.0007321157 0.0020000000 YES MAX step 0.0030576660 0.0040000000 YES ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.06 Max(Dihed) 0.18 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4541 0.000007 0.0001 1.4542 2. B(C 2,C 1) 1.4648 0.000009 -0.0000 1.4647 3. B(C 3,C 2) 1.5670 0.000017 0.0000 1.5670 4. B(C 4,C 3) 1.5245 0.000018 -0.0000 1.5244 5. B(C 5,C 4) 1.5618 -0.000001 0.0000 1.5618 6. B(C 6,C 5) 1.5367 -0.000000 0.0000 1.5367 7. B(C 7,C 5) 1.5353 -0.000009 0.0000 1.5353 8. B(C 8,C 5) 1.5407 0.000013 -0.0000 1.5406 9. B(C 9,C 8) 1.5237 0.000003 -0.0000 1.5237 10. B(C 10,C 9) 1.5302 -0.000006 0.0000 1.5302 11. B(C 11,C 10) 1.5369 -0.000007 0.0000 1.5369 12. B(C 11,C 4) 1.5530 -0.000008 -0.0000 1.5530 13. B(C 12,C 11) 1.5328 0.000011 -0.0001 1.5327 14. B(C 13,C 11) 1.6413 -0.000036 0.0003 1.6416 15. B(C 13,C 1) 1.4487 -0.000010 -0.0001 1.4486 16. B(C 14,C 13) 1.5376 -0.000028 0.0000 1.5376 17. B(C 15,C 14) 1.5545 0.000126 -0.0002 1.5543 18. B(C 16,C 15) 1.5315 -0.000065 0.0002 1.5317 19. B(C 16,C 0) 1.5920 0.000057 -0.0005 1.5916 20. B(C 17,C 16) 1.5383 0.000022 -0.0000 1.5383 21. B(C 18,C 16) 1.5126 -0.000031 0.0001 1.5126 22. B(C 19,C 18) 1.3315 -0.000010 0.0000 1.3315 23. B(H 20,C 0) 1.0968 0.000006 0.0000 1.0968 24. B(H 21,C 0) 1.1035 0.000027 0.0000 1.1035 25. B(H 22,C 2) 1.1015 -0.000002 -0.0000 1.1015 26. B(H 23,C 2) 1.0961 0.000003 -0.0000 1.0961 27. B(H 24,C 3) 1.0987 -0.000003 0.0000 1.0987 28. B(H 25,C 3) 1.0969 -0.000001 0.0000 1.0969 29. B(H 26,C 4) 1.1063 -0.000003 0.0000 1.1063 30. B(H 27,C 6) 1.0994 -0.000000 0.0000 1.0994 31. B(H 28,C 6) 1.0995 -0.000002 0.0000 1.0995 32. B(H 29,C 6) 1.1011 -0.000002 0.0000 1.1011 33. B(H 30,C 7) 1.0997 0.000001 -0.0000 1.0997 34. B(H 31,C 7) 1.0961 -0.000001 0.0000 1.0961 35. B(H 32,C 7) 1.1002 -0.000001 -0.0000 1.1002 36. B(H 33,C 8) 1.1009 0.000001 -0.0000 1.1009 37. B(H 34,C 8) 1.1041 0.000000 -0.0000 1.1041 38. B(H 35,C 9) 1.0993 0.000001 -0.0000 1.0993 39. B(H 36,C 9) 1.1009 -0.000002 -0.0000 1.1009 40. B(H 37,C 10) 1.1035 -0.000001 -0.0000 1.1035 41. B(H 38,C 10) 1.0998 0.000011 -0.0000 1.0998 42. B(H 39,C 12) 1.0999 0.000001 0.0000 1.0999 43. B(H 40,C 12) 1.0948 0.000001 -0.0000 1.0948 44. B(H 41,C 12) 1.0996 0.000002 -0.0000 1.0996 45. B(H 42,C 13) 1.1002 -0.000005 -0.0000 1.1002 46. B(H 43,C 14) 1.0971 -0.000003 0.0000 1.0971 47. B(H 44,C 14) 1.0974 -0.000015 0.0000 1.0974 48. B(H 45,C 15) 1.0992 -0.000012 0.0000 1.0992 49. B(H 46,C 15) 1.0983 -0.000018 0.0000 1.0983 50. B(H 47,C 17) 1.0982 0.000005 -0.0000 1.0982 51. B(H 48,C 17) 1.1022 -0.000007 0.0000 1.1023 52. B(H 49,C 17) 1.1007 0.000006 -0.0000 1.1007 53. B(H 50,C 18) 1.0963 0.000017 -0.0000 1.0963 54. B(H 51,C 19) 1.0915 -0.000009 0.0000 1.0916 55. B(H 52,C 19) 1.0910 -0.000008 0.0000 1.0910 56. A(H 20,C 0,H 21) 110.29 0.000005 -0.02 110.27 57. A(C 1,C 0,H 21) 110.93 0.000021 -0.03 110.91 58. A(C 1,C 0,H 20) 113.02 -0.000009 -0.02 113.00 59. A(C 16,C 0,H 21) 105.40 -0.000017 0.03 105.43 60. A(C 16,C 0,H 20) 112.27 0.000000 -0.01 112.26 61. A(C 1,C 0,C 16) 104.54 -0.000001 0.06 104.60 62. A(C 0,C 1,C 2) 123.02 0.000026 -0.02 123.00 63. A(C 0,C 1,C 13) 119.02 -0.000016 0.01 119.03 64. A(C 2,C 1,C 13) 117.95 -0.000010 0.01 117.96 65. A(C 1,C 2,C 3) 106.80 -0.000002 -0.02 106.78 66. A(C 1,C 2,H 22) 109.33 0.000002 0.02 109.35 67. A(C 3,C 2,H 22) 107.01 -0.000005 0.00 107.02 68. A(C 1,C 2,H 23) 112.43 0.000002 -0.00 112.43 69. A(C 3,C 2,H 23) 111.15 0.000004 -0.00 111.14 70. A(H 22,C 2,H 23) 109.92 -0.000000 0.01 109.93 71. A(C 2,C 3,H 25) 106.18 -0.000003 0.00 106.18 72. A(H 24,C 3,H 25) 106.94 0.000000 0.00 106.95 73. A(C 2,C 3,H 24) 109.23 0.000012 0.00 109.23 74. A(C 4,C 3,H 24) 111.80 0.000001 0.00 111.80 75. A(C 2,C 3,C 4) 111.04 -0.000010 -0.01 111.03 76. A(C 4,C 3,H 25) 111.41 -0.000001 0.00 111.41 77. A(C 3,C 4,C 11) 111.71 -0.000002 0.00 111.72 78. A(C 5,C 4,H 26) 103.66 0.000002 0.00 103.66 79. A(C 3,C 4,C 5) 113.55 0.000024 -0.00 113.55 80. A(C 11,C 4,H 26) 104.84 -0.000004 0.00 104.84 81. A(C 5,C 4,C 11) 115.24 -0.000013 0.00 115.24 82. A(C 3,C 4,H 26) 106.71 -0.000010 -0.00 106.71 83. A(C 4,C 5,C 7) 114.31 -0.000000 -0.00 114.31 84. A(C 4,C 5,C 6) 108.69 0.000001 -0.00 108.69 85. A(C 6,C 5,C 8) 107.70 -0.000003 0.00 107.70 86. A(C 6,C 5,C 7) 107.64 0.000002 -0.00 107.64 87. A(C 7,C 5,C 8) 110.64 -0.000002 0.00 110.64 88. A(C 4,C 5,C 8) 107.66 0.000002 0.00 107.66 89. A(H 28,C 6,H 29) 108.62 0.000001 0.00 108.62 90. A(C 5,C 6,H 29) 111.54 -0.000002 0.00 111.55 91. A(H 27,C 6,H 28) 107.00 0.000000 -0.00 107.00 92. A(C 5,C 6,H 28) 112.32 0.000003 -0.00 112.32 93. A(C 5,C 6,H 27) 109.54 -0.000002 -0.00 109.54 94. A(H 27,C 6,H 29) 107.61 0.000001 -0.00 107.61 95. A(C 5,C 7,H 31) 113.73 -0.000004 0.00 113.74 96. A(C 5,C 7,H 30) 108.91 -0.000002 0.00 108.91 97. A(H 30,C 7,H 32) 106.86 0.000001 -0.00 106.86 98. A(H 30,C 7,H 31) 106.95 0.000003 -0.00 106.95 99. A(H 31,C 7,H 32) 108.11 0.000000 0.00 108.11 100. A(C 5,C 7,H 32) 111.93 0.000001 0.00 111.93 101. A(C 5,C 8,C 9) 114.07 0.000003 -0.00 114.07 102. A(C 9,C 8,H 34) 108.74 -0.000001 0.00 108.74 103. A(C 5,C 8,H 34) 108.33 -0.000001 -0.00 108.33 104. A(C 9,C 8,H 33) 110.30 -0.000004 0.00 110.30 105. A(C 5,C 8,H 33) 108.74 0.000003 -0.00 108.74 106. A(H 33,C 8,H 34) 106.37 0.000000 0.00 106.37 107. A(C 8,C 9,C 10) 111.27 -0.000006 0.00 111.27 108. A(C 10,C 9,H 36) 110.53 -0.000001 -0.00 110.53 109. A(H 35,C 9,H 36) 105.71 -0.000001 0.00 105.71 110. A(C 8,C 9,H 36) 110.62 0.000002 -0.00 110.62 111. A(C 10,C 9,H 35) 108.59 0.000003 -0.00 108.59 112. A(C 8,C 9,H 35) 109.95 0.000004 0.00 109.95 113. A(C 9,C 10,C 11) 111.46 -0.000000 -0.00 111.46 114. A(C 9,C 10,H 38) 110.18 0.000011 -0.01 110.17 115. A(C 11,C 10,H 38) 110.32 -0.000012 0.00 110.33 116. A(H 37,C 10,H 38) 107.16 0.000001 0.00 107.16 117. A(C 11,C 10,H 37) 108.83 -0.000004 0.00 108.84 118. A(C 9,C 10,H 37) 108.77 0.000004 0.00 108.77 119. A(C 10,C 11,C 13) 106.13 -0.000033 0.00 106.13 120. A(C 12,C 11,C 13) 109.51 0.000029 -0.01 109.50 121. A(C 4,C 11,C 13) 105.81 -0.000008 0.01 105.81 122. A(C 10,C 11,C 12) 110.64 -0.000002 -0.00 110.64 123. A(C 4,C 11,C 12) 114.70 -0.000004 0.01 114.71 124. A(C 4,C 11,C 10) 109.60 0.000014 -0.01 109.60 125. A(H 40,C 12,H 41) 107.36 -0.000017 0.00 107.36 126. A(H 39,C 12,H 41) 107.72 0.000003 0.01 107.72 127. A(C 11,C 12,H 41) 113.32 0.000013 -0.00 113.31 128. A(H 39,C 12,H 40) 106.01 0.000001 -0.00 106.01 129. A(C 11,C 12,H 40) 110.98 -0.000008 -0.00 110.97 130. A(C 11,C 12,H 39) 111.11 0.000007 -0.00 111.11 131. A(C 1,C 13,C 14) 116.07 0.000023 0.00 116.07 132. A(C 1,C 13,C 11) 103.25 0.000020 -0.02 103.23 133. A(C 11,C 13,C 14) 114.48 -0.000053 0.01 114.49 134. A(C 14,C 13,H 42) 111.69 0.000013 0.00 111.69 135. A(C 11,C 13,H 42) 101.72 -0.000001 -0.00 101.71 136. A(C 1,C 13,H 42) 108.35 -0.000004 0.01 108.36 137. A(C 13,C 14,C 15) 116.82 -0.000029 0.02 116.84 138. A(H 43,C 14,H 44) 104.97 -0.000041 0.01 104.98 139. A(C 15,C 14,H 44) 110.20 0.000059 -0.03 110.18 140. A(C 13,C 14,H 44) 107.23 -0.000017 0.00 107.23 141. A(C 15,C 14,H 43) 107.92 0.000051 -0.01 107.90 142. A(C 13,C 14,H 43) 109.07 -0.000027 0.01 109.07 143. A(C 14,C 15,C 16) 115.83 -0.000002 0.03 115.85 144. A(H 45,C 15,H 46) 106.49 -0.000001 0.00 106.49 145. A(C 16,C 15,H 46) 107.88 -0.000031 0.02 107.89 146. A(C 14,C 15,H 46) 107.65 0.000013 -0.00 107.65 147. A(C 16,C 15,H 45) 108.41 -0.000020 -0.01 108.40 148. A(C 14,C 15,H 45) 110.17 0.000040 -0.04 110.14 149. A(C 0,C 16,C 17) 110.44 0.000033 -0.05 110.39 150. A(C 0,C 16,C 15) 106.65 -0.000018 0.04 106.69 151. A(C 17,C 16,C 18) 107.67 -0.000052 0.01 107.68 152. A(C 15,C 16,C 18) 113.76 0.000023 -0.01 113.75 153. A(C 0,C 16,C 18) 106.50 0.000013 0.01 106.51 154. A(C 15,C 16,C 17) 111.70 0.000004 -0.01 111.69 155. A(H 48,C 17,H 49) 108.42 -0.000001 -0.01 108.41 156. A(H 47,C 17,H 49) 107.78 0.000001 0.00 107.78 157. A(C 16,C 17,H 49) 111.35 0.000011 -0.01 111.34 158. A(H 47,C 17,H 48) 107.43 0.000005 0.00 107.43 159. A(C 16,C 17,H 48) 112.38 -0.000013 -0.01 112.38 160. A(C 16,C 17,H 47) 109.31 -0.000003 0.02 109.32 161. A(C 19,C 18,H 50) 118.77 0.000002 -0.00 118.77 162. A(C 16,C 18,H 50) 114.21 -0.000022 0.01 114.22 163. A(C 16,C 18,C 19) 126.94 0.000019 -0.00 126.93 164. A(H 51,C 19,H 52) 116.73 0.000005 -0.00 116.73 165. A(C 18,C 19,H 52) 120.20 -0.000005 0.00 120.20 166. A(C 18,C 19,H 51) 123.06 0.000000 -0.00 123.06 167. D(C 2,C 1,C 0,H 20) 0.96 -0.000007 -0.07 0.89 168. D(C 13,C 1,C 0,H 20) -178.60 0.000002 -0.02 -178.62 169. D(C 2,C 1,C 0,C 16) -121.43 -0.000001 -0.08 -121.51 170. D(C 2,C 1,C 0,H 21) 125.43 0.000009 -0.13 125.30 171. D(C 13,C 1,C 0,C 16) 59.01 0.000007 -0.02 58.98 172. D(C 3,C 2,C 1,C 0) -116.92 -0.000004 0.11 -116.81 173. D(C 3,C 2,C 1,C 13) 62.65 -0.000012 0.06 62.70 174. D(H 23,C 2,C 1,C 0) 5.25 0.000001 0.09 5.34 175. D(H 22,C 2,C 1,C 13) -52.81 -0.000005 0.05 -52.75 176. D(H 22,C 2,C 1,C 0) 127.63 0.000003 0.11 127.74 177. D(H 24,C 3,C 2,H 22) -170.62 0.000001 -0.03 -170.65 178. D(C 4,C 3,C 2,H 23) -174.34 -0.000004 -0.02 -174.36 179. D(H 24,C 3,C 2,H 23) -50.59 -0.000001 -0.02 -50.61 180. D(C 4,C 3,C 2,C 1) -51.37 -0.000001 -0.04 -51.41 181. D(H 24,C 3,C 2,C 1) 72.38 0.000003 -0.04 72.34 182. D(C 4,C 3,C 2,H 22) 65.63 -0.000003 -0.03 65.60 183. D(C 11,C 4,C 3,H 25) 174.51 -0.000001 0.02 174.52 184. D(C 11,C 4,C 3,C 2) 56.38 0.000010 0.02 56.40 185. D(C 11,C 4,C 3,H 24) -65.89 0.000000 0.02 -65.87 186. D(C 5,C 4,C 3,H 25) -53.10 0.000002 0.02 -53.08 187. D(C 5,C 4,C 3,C 2) -171.23 0.000012 0.02 -171.21 188. D(C 5,C 4,C 3,H 24) 66.50 0.000003 0.02 66.53 189. D(C 6,C 5,C 4,C 3) 60.94 -0.000003 -0.00 60.94 190. D(C 7,C 5,C 4,H 26) -174.70 -0.000007 0.00 -174.69 191. D(C 7,C 5,C 4,C 3) -59.31 -0.000007 -0.00 -59.31 192. D(C 7,C 5,C 4,C 11) 71.35 0.000002 0.00 71.36 193. D(C 6,C 5,C 4,H 26) -54.44 -0.000004 0.00 -54.44 194. D(C 6,C 5,C 4,C 11) -168.39 0.000006 -0.00 -168.39 195. D(H 27,C 6,C 5,C 8) 51.64 -0.000000 -0.02 51.62 196. D(H 27,C 6,C 5,C 7) -67.69 0.000003 -0.02 -67.71 197. D(H 27,C 6,C 5,C 4) 168.00 0.000001 -0.02 167.98 198. D(H 28,C 6,C 5,C 8) 170.39 0.000000 -0.02 170.37 199. D(H 28,C 6,C 5,C 7) 51.07 0.000003 -0.03 51.04 200. D(H 28,C 6,C 5,C 4) -73.24 0.000001 -0.02 -73.26 201. D(H 31,C 7,C 5,C 8) 52.17 0.000003 -0.03 52.13 202. D(H 31,C 7,C 5,C 6) 169.60 -0.000000 -0.03 169.57 203. D(H 31,C 7,C 5,C 4) -69.56 0.000003 -0.04 -69.60 204. D(H 30,C 7,C 5,C 8) -67.00 0.000002 -0.03 -67.03 205. D(H 30,C 7,C 5,C 6) 50.43 -0.000001 -0.03 50.41 206. D(H 30,C 7,C 5,C 4) 171.28 0.000002 -0.03 171.24 207. D(H 33,C 8,C 5,C 7) 50.80 0.000002 -0.01 50.80 208. D(H 33,C 8,C 5,C 6) -66.59 0.000002 -0.01 -66.60 209. D(H 33,C 8,C 5,C 4) 176.37 0.000001 -0.01 176.36 210. D(C 9,C 8,C 5,C 4) 52.81 0.000002 -0.00 52.81 211. D(C 9,C 8,C 5,C 6) 169.85 0.000003 -0.01 169.85 212. D(C 9,C 8,C 5,C 7) -72.75 0.000003 -0.00 -72.76 213. D(H 35,C 9,C 8,H 34) -56.48 0.000001 -0.00 -56.48 214. D(H 35,C 9,C 8,H 33) 59.79 -0.000001 0.00 59.80 215. D(H 35,C 9,C 8,C 5) -177.50 0.000002 0.00 -177.50 216. D(C 10,C 9,C 8,H 34) 63.86 0.000004 -0.00 63.86 217. D(C 10,C 9,C 8,H 33) -179.86 0.000001 0.00 -179.86 218. D(C 10,C 9,C 8,C 5) -57.15 0.000004 0.00 -57.15 219. D(H 37,C 10,C 9,H 36) 173.44 -0.000001 0.00 173.44 220. D(H 37,C 10,C 9,H 35) 57.91 -0.000001 0.00 57.91 221. D(H 37,C 10,C 9,C 8) -63.24 -0.000004 0.00 -63.24 222. D(C 11,C 10,C 9,C 8) 56.76 -0.000006 0.01 56.76 223. D(C 11,C 10,C 9,H 35) 177.90 -0.000003 0.01 177.91 224. D(C 11,C 10,C 9,H 36) -66.56 -0.000003 0.01 -66.56 225. D(C 12,C 11,C 4,C 5) -71.16 -0.000003 0.01 -71.15 226. D(C 12,C 11,C 4,C 3) 60.38 0.000018 0.01 60.39 227. D(C 10,C 11,C 4,H 26) -59.28 0.000010 0.00 -59.27 228. D(C 10,C 11,C 4,C 5) 53.99 0.000003 0.01 54.00 229. D(C 10,C 11,C 4,C 3) -174.47 0.000025 0.00 -174.46 230. D(C 12,C 11,C 10,H 38) -49.67 -0.000008 0.01 -49.66 231. D(C 12,C 11,C 10,H 37) -166.98 -0.000001 0.00 -166.97 232. D(C 12,C 11,C 10,C 9) 73.06 -0.000003 -0.00 73.06 233. D(C 4,C 11,C 10,H 38) -177.13 -0.000013 0.01 -177.13 234. D(C 4,C 11,C 10,H 37) 65.56 -0.000006 -0.00 65.56 235. D(C 4,C 11,C 10,C 9) -54.40 -0.000008 -0.01 -54.40 236. D(C 12,C 11,C 4,H 26) 175.57 0.000003 0.01 175.58 237. D(H 40,C 12,C 11,C 13) -157.57 0.000013 -0.02 -157.58 238. D(H 40,C 12,C 11,C 10) -40.93 -0.000011 -0.02 -40.95 239. D(H 40,C 12,C 11,C 4) 83.68 0.000004 -0.02 83.66 240. D(H 39,C 12,C 11,C 13) -39.88 0.000013 -0.02 -39.90 241. D(H 39,C 12,C 11,C 10) 76.76 -0.000011 -0.03 76.73 242. D(H 39,C 12,C 11,C 4) -158.63 0.000004 -0.03 -158.66 243. D(C 14,C 13,C 11,C 10) -55.19 0.000022 -0.03 -55.22 244. D(C 14,C 13,C 11,C 4) -171.60 0.000024 -0.03 -171.63 245. D(C 1,C 13,C 11,C 12) -62.84 0.000007 -0.03 -62.87 246. D(C 1,C 13,C 11,C 10) 177.70 0.000012 -0.02 177.68 247. D(C 1,C 13,C 11,C 4) 61.29 0.000015 -0.02 61.27 248. D(H 42,C 13,C 1,C 0) -140.82 -0.000003 -0.08 -140.89 249. D(C 14,C 13,C 1,C 2) 166.17 0.000036 -0.02 166.15 250. D(C 14,C 13,C 1,C 0) -14.25 0.000029 -0.07 -14.32 251. D(C 11,C 13,C 1,C 2) -67.73 -0.000002 -0.02 -67.75 252. D(C 14,C 13,C 11,C 12) 64.27 0.000017 -0.03 64.23 253. D(C 11,C 13,C 1,C 0) 111.85 -0.000010 -0.07 111.78 254. D(H 43,C 14,C 13,H 42) -131.77 0.000019 0.10 -131.68 255. D(H 43,C 14,C 13,C 11) -16.86 -0.000007 0.10 -16.76 256. D(H 43,C 14,C 13,C 1) 103.35 -0.000006 0.08 103.44 257. D(C 15,C 14,C 13,H 42) 105.58 -0.000007 0.09 105.68 258. D(C 15,C 14,C 13,C 11) -139.51 -0.000033 0.10 -139.41 259. D(C 15,C 14,C 13,C 1) -19.29 -0.000031 0.08 -19.21 260. D(H 45,C 15,C 14,H 44) 2.43 -0.000004 0.06 2.49 0.28 261. D(H 45,C 15,C 14,H 43) 116.53 0.000007 0.05 116.57 0.29 262. D(H 45,C 15,C 14,C 13) -120.24 -0.000007 0.06 -120.18 0.28 263. D(C 16,C 15,C 14,H 44) 125.90 0.000001 0.04 125.94 0.29 264. D(C 16,C 15,C 14,H 43) -120.00 0.000011 0.03 -119.97 0.30 265. D(C 16,C 15,C 14,C 13) 3.24 -0.000003 0.04 3.28 0.28 266. D(C 17,C 16,C 15,H 45) 43.88 0.000025 -0.14 43.74 267. D(C 17,C 16,C 15,C 14) -80.51 -0.000011 -0.10 -80.61 268. D(C 0,C 16,C 15,H 46) -80.43 0.000028 -0.17 -80.59 269. D(C 0,C 16,C 15,H 45) 164.64 0.000056 -0.18 164.46 270. D(C 0,C 16,C 15,C 14) 40.24 0.000020 -0.14 40.10 271. D(C 17,C 16,C 0,H 21) 168.33 -0.000012 0.14 168.47 272. D(C 17,C 16,C 0,H 20) -71.57 -0.000016 0.13 -71.44 273. D(C 17,C 16,C 0,C 1) 51.31 -0.000028 0.13 51.44 274. D(C 15,C 16,C 0,H 21) 46.77 -0.000024 0.15 46.92 275. D(C 15,C 16,C 0,H 20) 166.87 -0.000029 0.14 167.01 276. D(C 17,C 16,C 15,H 46) 158.82 -0.000003 -0.13 158.69 277. D(C 15,C 16,C 0,C 1) -70.25 -0.000040 0.14 -70.10 278. D(H 48,C 17,C 16,C 18) 176.56 -0.000008 0.07 176.63 279. D(H 48,C 17,C 16,C 15) 50.98 -0.000003 0.08 51.06 280. D(H 48,C 17,C 16,C 0) -67.54 -0.000004 0.06 -67.48 281. D(H 47,C 17,C 16,C 18) 57.38 -0.000004 0.06 57.45 282. D(H 47,C 17,C 16,C 15) -68.20 0.000001 0.07 -68.13 283. D(H 47,C 17,C 16,C 0) 173.28 -0.000000 0.05 173.34 284. D(H 50,C 18,C 16,C 15) -177.07 -0.000012 0.09 -176.98 285. D(H 50,C 18,C 16,C 0) -59.88 -0.000012 0.14 -59.73 286. D(C 19,C 18,C 16,C 17) -118.09 0.000016 0.08 -118.02 287. D(C 19,C 18,C 16,C 15) 6.25 -0.000002 0.07 6.32 288. D(C 19,C 18,C 16,C 0) 123.44 -0.000003 0.13 123.57 289. D(H 52,C 19,C 18,H 50) 0.60 -0.000003 -0.00 0.60 290. D(H 52,C 19,C 18,C 16) 177.15 -0.000013 0.02 177.17 291. D(H 51,C 19,C 18,H 50) -178.34 0.000012 -0.01 -178.36 292. D(H 51,C 19,C 18,C 16) -1.79 0.000001 0.00 -1.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 5.607 %) Internal coordinates : 0.000 s ( 0.244 %) B/P matrices and projection : 0.008 s (45.003 %) Hessian update/contruction : 0.002 s (12.006 %) Making the step : 0.004 s (24.512 %) Converting the step to Cartesian: 0.001 s ( 3.400 %) Storing new data : 0.000 s ( 0.227 %) Checking convergence : 0.000 s ( 0.416 %) Final printing : 0.002 s ( 8.557 %) Total time : 0.018 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 4 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.101126 -1.057200 -0.874781 C 1.026251 -0.906982 0.093153 C 0.236646 -2.036098 0.590235 C -1.241849 -1.790298 0.132989 C -1.710275 -0.393249 0.523773 C -3.237247 -0.159992 0.293330 C -4.023778 -1.158077 1.157474 C -3.692363 -0.344507 -1.161286 C -3.573893 1.258279 0.792055 C -2.691036 2.350578 0.201184 C -1.211283 2.081516 0.483042 C -0.777953 0.707347 -0.051735 C -0.680485 0.729036 -1.581216 C 0.705633 0.416227 0.587930 C 1.746649 1.512750 0.308537 C 3.186410 1.041339 -0.039005 C 3.386982 -0.473842 -0.140314 C 3.551391 -1.119530 1.246197 C 4.580216 -0.875819 -0.978574 C 5.495184 -0.066302 -1.508052 H 2.243355 -2.095068 -1.199602 H 1.939225 -0.402018 -1.747890 H 0.239227 -2.026445 1.691663 H 0.608657 -2.999999 0.224154 H -1.318272 -1.958256 -0.950092 H -1.845400 -2.565911 0.620183 H -1.596781 -0.315215 1.621466 H -5.085199 -0.872066 1.175631 H -3.973740 -2.182847 0.762093 H -3.662740 -1.164612 2.197638 H -4.791096 -0.316428 -1.197289 H -3.330403 0.436918 -1.839304 H -3.384536 -1.319485 -1.567709 H -4.633611 1.466181 0.577961 H -3.469656 1.273754 1.891116 H -2.958810 3.324714 0.634602 H -2.866367 2.447528 -0.881314 H -1.047149 2.107177 1.573985 H -0.590916 2.875743 0.042796 H 0.236878 1.237529 -1.912487 H -1.511943 1.290817 -2.018950 H -0.688699 -0.273863 -2.032069 H 0.474918 0.338514 1.660833 H 1.390383 2.143789 -0.515117 H 1.765846 2.173601 1.184411 H 3.901924 1.437736 0.695264 H 3.456720 1.483045 -1.007542 H 4.503787 -0.796030 1.687094 H 2.748836 -0.827301 1.942991 H 3.568908 -2.217885 1.177026 H 4.700674 -1.958774 -1.099402 H 5.458602 1.020035 -1.407938 H 6.341048 -0.480056 -2.059140 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 3.970554 -1.997819 -1.653096 1 C 6.0000 0 12.011 1.939334 -1.713948 0.176033 2 C 6.0000 0 12.011 0.447197 -3.847668 1.115383 3 C 6.0000 0 12.011 -2.346754 -3.383172 0.251312 4 C 6.0000 0 12.011 -3.231951 -0.743133 0.989787 5 C 6.0000 0 12.011 -6.117511 -0.302341 0.554313 6 C 6.0000 0 12.011 -7.603838 -2.188448 2.187309 7 C 6.0000 0 12.011 -6.977555 -0.651024 -2.194512 8 C 6.0000 0 12.011 -6.753679 2.377803 1.496767 9 C 6.0000 0 12.011 -5.085321 4.441948 0.380183 10 C 6.0000 0 12.011 -2.288994 3.933496 0.912818 11 C 6.0000 0 12.011 -1.470118 1.336693 -0.097765 12 C 6.0000 0 12.011 -1.285931 1.377678 -2.988064 13 C 6.0000 0 12.011 1.333453 0.786555 1.111027 14 C 6.0000 0 12.011 3.300687 2.858684 0.583050 15 C 6.0000 0 12.011 6.021441 1.967846 -0.073708 16 C 6.0000 0 12.011 6.400468 -0.895431 -0.265155 17 C 6.0000 0 12.011 6.711156 -2.115605 2.354971 18 C 6.0000 0 12.011 8.655353 -1.655057 -1.849237 19 C 6.0000 0 12.011 10.384394 -0.125292 -2.849806 20 H 1.0000 0 1.008 4.239326 -3.959104 -2.266919 21 H 1.0000 0 1.008 3.664605 -0.759704 -3.303033 22 H 1.0000 0 1.008 0.452073 -3.829426 3.196781 23 H 1.0000 0 1.008 1.150195 -5.669176 0.423589 24 H 1.0000 0 1.008 -2.491172 -3.700568 -1.795414 25 H 1.0000 0 1.008 -3.487300 -4.848868 1.171976 26 H 1.0000 0 1.008 -3.017478 -0.595671 3.064126 27 H 1.0000 0 1.008 -9.609634 -1.647967 2.221621 28 H 1.0000 0 1.008 -7.509280 -4.124983 1.440147 29 H 1.0000 0 1.008 -6.921576 -2.200798 4.152935 30 H 1.0000 0 1.008 -9.053859 -0.597963 -2.262549 31 H 1.0000 0 1.008 -6.293549 0.825654 -3.475780 32 H 1.0000 0 1.008 -6.395846 -2.493466 -2.962540 33 H 1.0000 0 1.008 -8.756257 2.770681 1.092189 34 H 1.0000 0 1.008 -6.556699 2.407046 3.573692 35 H 1.0000 0 1.008 -5.591340 6.282798 1.199224 36 H 1.0000 0 1.008 -5.416649 4.625158 -1.665442 37 H 1.0000 0 1.008 -1.978825 3.981988 2.974400 38 H 1.0000 0 1.008 -1.116669 5.434366 0.080874 39 H 1.0000 0 1.008 0.447635 2.338591 -3.614076 40 H 1.0000 0 1.008 -2.857159 2.439290 -3.815263 41 H 1.0000 0 1.008 -1.301452 -0.517526 -3.840054 42 H 1.0000 0 1.008 0.897465 0.639699 3.138520 43 H 1.0000 0 1.008 2.627443 4.051174 -0.973430 44 H 1.0000 0 1.008 3.336965 4.107512 2.238212 45 H 1.0000 0 1.008 7.373568 2.716926 1.313859 46 H 1.0000 0 1.008 6.532253 2.802549 -1.903978 47 H 1.0000 0 1.008 8.510925 -1.504279 3.188145 48 H 1.0000 0 1.008 5.194547 -1.563372 3.671721 49 H 1.0000 0 1.008 6.744259 -4.191195 2.224257 50 H 1.0000 0 1.008 8.882987 -3.701546 -2.077569 51 H 1.0000 0 1.008 10.315264 1.927587 -2.660617 52 H 1.0000 0 1.008 11.982843 -0.907174 -3.891211 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.454240984636 0.00000000 0.00000000 C 2 1 0 1.464741980394 123.00406848 0.00000000 C 3 2 1 1.566984489682 106.77932284 243.19148274 C 4 3 2 1.524427791769 111.03141332 308.59067104 C 5 4 3 1.561780400929 113.54567983 188.79167148 C 6 5 4 1.536733126869 108.68943212 60.94030592 C 6 5 4 1.535279200870 114.31049343 300.68844245 C 6 5 4 1.540633617162 107.65998696 177.33320284 C 9 6 5 1.523706243368 114.06627252 52.80837968 C 10 9 6 1.530198244561 111.27431136 302.84783043 C 11 10 9 1.536913118687 111.45537217 56.76141253 C 12 11 10 1.532736597366 110.63992442 73.06271092 C 2 1 3 1.448614463755 119.03076209 180.49342800 C 14 2 1 1.537575075430 116.07203970 345.68148140 C 15 14 2 1.554324669936 116.83902781 340.78825148 C 16 15 14 1.531752351189 115.85461005 3.27870845 C 17 16 15 1.538296556546 111.68990135 279.38819250 C 17 16 15 1.512637795631 113.75438731 157.24298397 C 19 17 16 1.331477566818 126.93317608 6.32139942 H 1 2 3 1.096770815661 112.99942698 0.88942906 H 1 2 3 1.103537936394 110.90654175 125.30060095 H 3 2 1 1.101473763846 109.34967799 127.73530994 H 3 2 1 1.096134831079 112.43134130 5.33587845 H 4 3 2 1.098687756386 109.22662392 72.33875524 H 4 3 2 1.096908089121 106.17892729 187.33809582 H 5 4 3 1.106300234730 106.70667507 302.35506917 H 7 6 5 1.099430473439 109.53925411 167.98343592 H 7 6 5 1.099537840466 112.32270165 286.73649837 H 7 6 5 1.101060007916 111.54639246 48.95562405 H 8 6 5 1.099680957669 108.91312716 171.24196019 H 8 6 5 1.096060544028 113.73554317 290.40279370 H 8 6 5 1.100236333188 111.93474927 53.30257480 H 9 6 5 1.100937105094 108.73680657 176.36214331 H 9 6 5 1.104101727060 108.33121959 291.56770509 H 10 9 6 1.099315587198 109.95092227 182.50114617 H 10 9 6 1.100882506691 110.61958597 66.11332377 H 11 10 9 1.103518954238 108.77441315 296.76320177 H 11 10 9 1.099758020097 110.16821270 179.57935566 H 13 12 11 1.099937240557 111.10695891 76.73418391 H 13 12 11 1.094774836166 110.97471311 319.05252546 H 13 12 11 1.099609830580 113.31342547 198.17541640 H 14 2 1 1.100177128642 108.35943369 219.10647693 H 15 14 2 1.097059909958 109.07264883 103.43500468 H 15 14 2 1.097382617558 107.23409374 216.61673561 H 16 15 14 1.099200571625 110.13455653 239.82394473 H 16 15 14 1.098287587305 107.64891554 124.10879871 H 18 17 16 1.098226205424 109.32300982 291.87272697 H 18 17 16 1.102277262460 112.37522246 51.05608976 H 18 17 16 1.100670006470 111.34093766 172.89785343 H 19 17 16 1.096312411086 114.22116372 183.02217887 H 20 19 17 1.091553070053 123.06402283 358.21218033 H 20 19 17 1.091043148320 120.20226539 177.16995891 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.748117193686 0.00000000 0.00000000 C 2 1 0 2.767961199802 123.00406848 0.00000000 C 3 2 1 2.961171541602 106.77932284 243.19148274 C 4 3 2 2.880751037382 111.03141332 308.59067104 C 5 4 3 2.951337239082 113.54567983 188.79167148 C 6 5 4 2.904004750707 108.68943212 60.94030592 C 6 5 4 2.901257228750 114.31049343 300.68844245 C 6 5 4 2.911375609148 107.65998696 177.33320284 C 9 6 5 2.879387508512 114.06627252 52.80837968 C 10 9 6 2.891655612827 111.27431136 302.84783043 C 11 10 9 2.904344885950 111.45537217 56.76141253 C 12 11 10 2.896452404460 110.63992442 73.06271092 C 2 1 3 2.737484610134 119.03076209 180.49342800 C 14 2 1 2.905595802905 116.07203970 345.68148140 C 15 14 2 2.937247949376 116.83902781 340.78825148 C 16 15 14 2.894592448736 115.85461005 3.27870845 C 17 16 15 2.906959204627 111.68990135 279.38819250 C 17 16 15 2.858471173562 113.75438731 157.24298397 C 19 17 16 2.516127954746 126.93317608 6.32139942 H 1 2 3 2.072596473276 112.99942698 0.88942906 H 1 2 3 2.085384478178 110.90654175 125.30060095 H 3 2 1 2.081483757368 109.34967799 127.73530994 H 3 2 1 2.071394636591 112.43134130 5.33587845 H 4 3 2 2.076218966263 109.22662392 72.33875524 H 4 3 2 2.072855882521 106.17892729 187.33809582 H 5 4 3 2.090604465532 106.70667507 302.35506917 H 7 6 5 2.077622498087 109.53925411 167.98343592 H 7 6 5 2.077825392364 112.32270165 286.73649837 H 7 6 5 2.080701871975 111.54639246 48.95562405 H 8 6 5 2.078095844683 108.91312716 171.24196019 H 8 6 5 2.071254254409 113.73554317 290.40279370 H 8 6 5 2.079145352316 111.93474927 53.30257480 H 9 6 5 2.080469619299 108.73680657 176.36214331 H 9 6 5 2.086449888133 108.33121959 291.56770509 H 10 9 6 2.077405394556 109.95092227 182.50114617 H 10 9 6 2.080366443272 110.61958597 66.11332377 H 11 10 9 2.085348607102 108.77441315 296.76320177 H 11 10 9 2.078241471567 110.16821270 179.57935566 H 13 12 11 2.078580149153 111.10695891 76.73418391 H 13 12 11 2.068824618662 110.97471311 319.05252546 H 13 12 11 2.077961433964 113.31342547 198.17541640 H 14 2 1 2.079033471937 108.35943369 219.10647693 H 15 14 2 2.073142782326 109.07264883 103.43500468 H 15 14 2 2.073752611311 107.23409374 216.61673561 H 16 15 14 2.077188046622 110.13455653 239.82394473 H 16 15 14 2.075462756291 107.64891554 124.10879871 H 18 17 16 2.075346761347 109.32300982 291.87272697 H 18 17 16 2.083002149699 112.37522246 51.05608976 H 18 17 16 2.079964876049 111.34093766 172.89785343 H 19 17 16 2.071730214172 114.22116372 183.02217887 H 20 19 17 2.062736363041 123.06402283 358.21218033 H 20 19 17 2.061772750616 120.20226539 177.16995891 --------------------- 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 ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 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 ... 1.0e-14 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 20381 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 47775 la=0 lb=0: 7015 shell pairs la=1 lb=0: 7800 shell pairs la=1 lb=1: 2188 shell pairs la=2 lb=0: 2077 shell pairs la=2 lb=1: 1143 shell pairs la=2 lb=2: 158 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= 1750.755291289570 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.507e-04 Time for diagonalization ... 0.016 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.011 sec Total time needed ... 0.028 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-12 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 ... 553611 Total number of batches ... 8672 Average number of points per batch ... 63 Average number of grid points per atom ... 10445 -------------------- 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-12 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 ... 57668 Total number of batches ... 479 Average number of points per batch ... 120 Average number of grid points per atom ... 1088 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-12 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 ... 124735 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2353 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-12 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 ... 242620 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4578 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 118.0 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 .... tsopt_step1to3_image29 Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1750.7552912896 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) .... 2.000e-06 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 .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: tsopt_step1to3_image29.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 (tsopt_step1to3_image29.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 37.4 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 -780.7711665002232166 0.00e+00 1.71e-05 5.99e-04 5.64e-05 5.7 *** Restarting incremental Fock matrix formation *** 2 -780.7711752571392481 -8.76e-06 8.16e-06 4.23e-04 1.02e-04 5.7 3 -780.7711766809450182 -1.42e-06 3.35e-06 2.03e-04 3.73e-05 3.7 4 -780.7711767833768590 -1.02e-07 1.10e-06 4.14e-05 7.06e-06 3.4 5 -780.7711767864673220 -3.09e-09 4.84e-07 1.55e-05 5.29e-06 3.1 6 -780.7711767911889638 -4.72e-09 1.12e-07 4.81e-06 1.34e-06 2.9 7 -780.7711767913940548 -2.05e-10 6.05e-08 2.45e-06 1.84e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 5.313 sec) Old exchange energy : -62.112882138 Eh New exchange energy : -62.112886057 Eh Exchange energy change after final integration : -0.000003919 Eh Total energy after final integration : -780.771180710 Eh **** ENERGY FILE WAS UPDATED (tsopt_step1to3_image29.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77118071044811 Eh -21245.86395 eV Components: Nuclear Repulsion : 1750.75529128957010 Eh 47640.47347 eV Electronic Energy : -2531.52646808096415 Eh -68886.33731 eV One Electron Energy: -4510.57335512853842 Eh -122738.94092 eV Two Electron Energy: 1979.04688704757427 Eh 53852.60361 eV Virial components: Potential Energy : -1551.94009094468129 Eh -42230.43683 eV Kinetic Energy : 771.16891023423318 Eh 20984.57288 eV Virial Ratio : 2.01245157882895 DFT components: N(Alpha) : 75.999963809292 electrons N(Beta) : 75.999963809292 electrons N(Total) : 151.999927618585 electrons E(XC) : -58.010498901724 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0509e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.4514e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.0470e-08 Tolerance : 1.0000e-09 Last DIIS Error ... 9.2574e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.8423e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.2479e-06 Tolerance : 2.0000e-06 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.803937 -293.9901 1 2.0000 -10.727351 -291.9061 2 2.0000 -10.722897 -291.7849 3 2.0000 -10.721248 -291.7400 4 2.0000 -10.720713 -291.7254 5 2.0000 -10.719208 -291.6845 6 2.0000 -10.706115 -291.3282 7 2.0000 -10.693821 -290.9937 8 2.0000 -10.690246 -290.8964 9 2.0000 -10.683648 -290.7169 10 2.0000 -10.680030 -290.6184 11 2.0000 -10.678903 -290.5877 12 2.0000 -10.677288 -290.5438 13 2.0000 -10.675262 -290.4886 14 2.0000 -10.675096 -290.4841 15 2.0000 -10.664064 -290.1839 16 2.0000 -10.658594 -290.0351 17 2.0000 -10.651826 -289.8509 18 2.0000 -10.648117 -289.7500 19 2.0000 -10.646298 -289.7005 20 2.0000 -1.141232 -31.0545 21 2.0000 -1.081615 -29.4322 22 2.0000 -1.047734 -28.5103 23 2.0000 -1.028904 -27.9979 24 2.0000 -0.989322 -26.9208 25 2.0000 -0.983881 -26.7727 26 2.0000 -0.955886 -26.0110 27 2.0000 -0.944293 -25.6955 28 2.0000 -0.921580 -25.0775 29 2.0000 -0.910692 -24.7812 30 2.0000 -0.876428 -23.8488 31 2.0000 -0.871097 -23.7038 32 2.0000 -0.857912 -23.3450 33 2.0000 -0.834105 -22.6971 34 2.0000 -0.820969 -22.3397 35 2.0000 -0.783163 -21.3109 36 2.0000 -0.761518 -20.7220 37 2.0000 -0.749104 -20.3841 38 2.0000 -0.725371 -19.7383 39 2.0000 -0.710907 -19.3448 40 2.0000 -0.709701 -19.3120 41 2.0000 -0.694402 -18.8957 42 2.0000 -0.681505 -18.5447 43 2.0000 -0.673470 -18.3260 44 2.0000 -0.658632 -17.9223 45 2.0000 -0.656979 -17.8773 46 2.0000 -0.642983 -17.4965 47 2.0000 -0.641721 -17.4621 48 2.0000 -0.630809 -17.1652 49 2.0000 -0.625013 -17.0075 50 2.0000 -0.610735 -16.6190 51 2.0000 -0.606059 -16.4917 52 2.0000 -0.602865 -16.4048 53 2.0000 -0.590432 -16.0665 54 2.0000 -0.588647 -16.0179 55 2.0000 -0.583488 -15.8775 56 2.0000 -0.577382 -15.7114 57 2.0000 -0.573794 -15.6137 58 2.0000 -0.568505 -15.4698 59 2.0000 -0.566562 -15.4169 60 2.0000 -0.555429 -15.1140 61 2.0000 -0.550602 -14.9827 62 2.0000 -0.545359 -14.8400 63 2.0000 -0.540486 -14.7074 64 2.0000 -0.532432 -14.4882 65 2.0000 -0.524004 -14.2589 66 2.0000 -0.518296 -14.1036 67 2.0000 -0.516661 -14.0591 68 2.0000 -0.509972 -13.8770 69 2.0000 -0.508944 -13.8491 70 2.0000 -0.504934 -13.7399 71 2.0000 -0.500863 -13.6292 72 2.0000 -0.482498 -13.1294 73 2.0000 -0.469206 -12.7677 74 2.0000 -0.464236 -12.6325 75 2.0000 -0.436876 -11.8880 76 0.0000 -0.223889 -6.0923 77 0.0000 -0.065730 -1.7886 78 0.0000 -0.053642 -1.4597 79 0.0000 -0.035791 -0.9739 80 0.0000 -0.028025 -0.7626 81 0.0000 -0.022325 -0.6075 82 0.0000 -0.021614 -0.5882 83 0.0000 -0.004657 -0.1267 84 0.0000 -0.001716 -0.0467 85 0.0000 0.008786 0.2391 86 0.0000 0.011304 0.3076 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.161840 1 C : -0.190103 2 C : 0.116025 3 C : -0.010713 4 C : -0.035208 5 C : -0.332476 6 C : 0.001791 7 C : 0.004836 8 C : 0.020603 9 C : 0.003551 10 C : 0.032759 11 C : -0.360525 12 C : 0.009758 13 C : -0.070077 14 C : 0.050612 15 C : 0.063328 16 C : -0.438393 17 C : 0.026566 18 C : -0.019705 19 C : -0.047046 20 H : 0.068908 21 H : 0.098736 22 H : 0.088472 23 H : 0.077603 24 H : 0.070599 25 H : 0.084634 26 H : 0.016850 27 H : 0.061739 28 H : 0.052983 29 H : 0.046137 30 H : 0.061980 31 H : 0.036967 32 H : 0.044307 33 H : 0.054524 34 H : 0.031263 35 H : 0.065646 36 H : 0.040710 37 H : 0.036992 38 H : 0.055371 39 H : 0.055090 40 H : 0.078267 41 H : 0.052104 42 H : 0.074120 43 H : 0.065287 44 H : 0.072621 45 H : 0.070391 46 H : 0.058315 47 H : 0.086824 48 H : 0.044817 49 H : 0.061793 50 H : 0.048563 51 H : 0.067973 52 H : 0.081992 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 2.960915 s : 2.960915 pz : 0.965144 p : 2.848071 px : 0.897159 py : 0.985768 dz2 : 0.003349 d : 0.029174 dxz : 0.008483 dyz : 0.006186 dx2y2 : 0.007200 dxy : 0.003957 1 C s : 3.291354 s : 3.291354 pz : 0.893010 p : 2.852355 px : 0.807783 py : 1.151562 dz2 : 0.008742 d : 0.046394 dxz : 0.005352 dyz : 0.010197 dx2y2 : 0.011136 dxy : 0.010967 2 C s : 2.956144 s : 2.956144 pz : 1.013738 p : 2.897438 px : 0.951490 py : 0.932210 dz2 : 0.007714 d : 0.030394 dxz : 0.004259 dyz : 0.004158 dx2y2 : 0.005388 dxy : 0.008875 3 C s : 3.039895 s : 3.039895 pz : 1.041750 p : 2.938484 px : 0.896213 py : 1.000521 dz2 : 0.008747 d : 0.032333 dxz : 0.004112 dyz : 0.005307 dx2y2 : 0.007441 dxy : 0.006726 4 C s : 3.055954 s : 3.055954 pz : 0.980357 p : 2.942290 px : 1.003341 py : 0.958592 dz2 : 0.010103 d : 0.036964 dxz : 0.004529 dyz : 0.004721 dx2y2 : 0.008465 dxy : 0.009147 5 C s : 3.241344 s : 3.241344 pz : 1.058366 p : 3.044830 px : 0.957525 py : 1.028940 dz2 : 0.010613 d : 0.046302 dxz : 0.008258 dyz : 0.009401 dx2y2 : 0.010755 dxy : 0.007275 6 C s : 3.031085 s : 3.031085 pz : 0.971795 p : 2.941588 px : 1.004397 py : 0.965397 dz2 : 0.007351 d : 0.025535 dxz : 0.003223 dyz : 0.004036 dx2y2 : 0.007892 dxy : 0.003033 7 C s : 3.009107 s : 3.009107 pz : 0.924173 p : 2.960685 px : 1.030256 py : 1.006256 dz2 : 0.005885 d : 0.025372 dxz : 0.003404 dyz : 0.007212 dx2y2 : 0.006799 dxy : 0.002073 8 C s : 3.030591 s : 3.030591 pz : 0.994314 p : 2.916463 px : 1.003140 py : 0.919009 dz2 : 0.009767 d : 0.032342 dxz : 0.002451 dyz : 0.005125 dx2y2 : 0.008784 dxy : 0.006215 9 C s : 2.996720 s : 2.996720 pz : 1.021104 p : 2.966605 px : 0.930308 py : 1.015193 dz2 : 0.009097 d : 0.033124 dxz : 0.004658 dyz : 0.004394 dx2y2 : 0.008593 dxy : 0.006382 10 C s : 3.020839 s : 3.020839 pz : 0.990042 p : 2.914126 px : 1.006017 py : 0.918067 dz2 : 0.008701 d : 0.032277 dxz : 0.004650 dyz : 0.004044 dx2y2 : 0.006691 dxy : 0.008191 11 C s : 3.281400 s : 3.281400 pz : 1.091899 p : 3.034195 px : 0.865008 py : 1.077288 dz2 : 0.011270 d : 0.044931 dxz : 0.008313 dyz : 0.009026 dx2y2 : 0.008289 dxy : 0.008032 12 C s : 2.990515 s : 2.990515 pz : 0.907166 p : 2.975152 px : 1.052555 py : 1.015431 dz2 : 0.006514 d : 0.024576 dxz : 0.004076 dyz : 0.005150 dx2y2 : 0.004127 dxy : 0.004709 13 C s : 3.082215 s : 3.082215 pz : 1.032034 p : 2.951814 px : 0.975957 py : 0.943822 dz2 : 0.008002 d : 0.036048 dxz : 0.004938 dyz : 0.006326 dx2y2 : 0.009422 dxy : 0.007359 14 C s : 2.961318 s : 2.961318 pz : 1.050228 p : 2.957953 px : 0.924405 py : 0.983320 dz2 : 0.004552 d : 0.030117 dxz : 0.005052 dyz : 0.007578 dx2y2 : 0.005477 dxy : 0.007458 15 C s : 2.968326 s : 2.968326 pz : 1.030416 p : 2.937955 px : 0.992599 py : 0.914941 dz2 : 0.005471 d : 0.030391 dxz : 0.006469 dyz : 0.005379 dx2y2 : 0.007596 dxy : 0.005476 16 C s : 3.284658 s : 3.284658 pz : 1.056802 p : 3.105929 px : 0.954388 py : 1.094738 dz2 : 0.009396 d : 0.047807 dxz : 0.010458 dyz : 0.009705 dx2y2 : 0.010167 dxy : 0.008081 17 C s : 3.007740 s : 3.007740 pz : 0.907186 p : 2.940771 px : 1.030153 py : 1.003431 dz2 : 0.005167 d : 0.024924 dxz : 0.007215 dyz : 0.003598 dx2y2 : 0.006995 dxy : 0.001948 18 C s : 3.136149 s : 3.136149 pz : 0.984090 p : 2.851294 px : 0.920903 py : 0.946301 dz2 : 0.004973 d : 0.032261 dxz : 0.005998 dyz : 0.004184 dx2y2 : 0.010750 dxy : 0.006356 19 C s : 3.138072 s : 3.138072 pz : 0.956803 p : 2.883591 px : 0.967304 py : 0.959484 dz2 : 0.003242 d : 0.025383 dxz : 0.003876 dyz : 0.003709 dx2y2 : 0.008511 dxy : 0.006045 20 H s : 0.909942 s : 0.909942 pz : 0.004207 p : 0.021150 px : 0.002735 py : 0.014209 21 H s : 0.878735 s : 0.878735 pz : 0.011304 p : 0.022529 px : 0.003596 py : 0.007630 22 H s : 0.888959 s : 0.888959 pz : 0.015547 p : 0.022569 px : 0.003553 py : 0.003470 23 H s : 0.901084 s : 0.901084 pz : 0.004515 p : 0.021313 px : 0.004003 py : 0.012794 24 H s : 0.907971 s : 0.907971 pz : 0.014635 p : 0.021431 px : 0.003052 py : 0.003743 25 H s : 0.893622 s : 0.893622 pz : 0.005983 p : 0.021744 px : 0.007016 py : 0.008745 26 H s : 0.964174 s : 0.964174 pz : 0.014135 p : 0.018975 px : 0.002351 py : 0.002489 27 H s : 0.916208 s : 0.916208 pz : 0.003823 p : 0.022053 px : 0.013798 py : 0.004432 28 H s : 0.925156 s : 0.925156 pz : 0.005005 p : 0.021860 px : 0.004245 py : 0.012610 29 H s : 0.932206 s : 0.932206 pz : 0.013048 p : 0.021657 px : 0.004833 py : 0.003775 30 H s : 0.916017 s : 0.916017 pz : 0.003261 p : 0.022003 px : 0.014570 py : 0.004173 31 H s : 0.940788 s : 0.940788 pz : 0.007329 p : 0.022246 px : 0.005473 py : 0.009444 32 H s : 0.933809 s : 0.933809 pz : 0.004770 p : 0.021884 px : 0.005003 py : 0.012111 33 H s : 0.924730 s : 0.924730 pz : 0.004075 p : 0.020745 px : 0.013511 py : 0.003159 34 H s : 0.948091 s : 0.948091 pz : 0.014079 p : 0.020645 px : 0.003721 py : 0.002845 35 H s : 0.913106 s : 0.913106 pz : 0.005550 p : 0.021248 px : 0.003793 py : 0.011905 36 H s : 0.937994 s : 0.937994 pz : 0.013884 p : 0.021297 px : 0.003444 py : 0.003969 37 H s : 0.942428 s : 0.942428 pz : 0.014072 p : 0.020581 px : 0.003210 py : 0.003299 38 H s : 0.923882 s : 0.923882 pz : 0.005401 p : 0.020747 px : 0.006300 py : 0.009046 39 H s : 0.922672 s : 0.922672 pz : 0.004442 p : 0.022238 px : 0.011239 py : 0.006557 40 H s : 0.898791 s : 0.898791 pz : 0.005001 p : 0.022942 px : 0.010851 py : 0.007089 41 H s : 0.925950 s : 0.925950 pz : 0.005203 p : 0.021946 px : 0.004185 py : 0.012559 42 H s : 0.905230 s : 0.905230 pz : 0.014877 p : 0.020650 px : 0.003149 py : 0.002623 43 H s : 0.912626 s : 0.912626 pz : 0.010362 p : 0.022087 px : 0.004284 py : 0.007442 44 H s : 0.905740 s : 0.905740 pz : 0.011065 p : 0.021639 px : 0.002942 py : 0.007632 45 H s : 0.908395 s : 0.908395 pz : 0.008712 p : 0.021214 px : 0.007879 py : 0.004623 46 H s : 0.920277 s : 0.920277 pz : 0.012297 p : 0.021408 px : 0.004081 py : 0.005030 47 H s : 0.891077 s : 0.891077 pz : 0.004890 p : 0.022099 px : 0.012528 py : 0.004681 48 H s : 0.933288 s : 0.933288 pz : 0.008124 p : 0.021896 px : 0.008945 py : 0.004827 49 H s : 0.916317 s : 0.916317 pz : 0.003192 p : 0.021890 px : 0.004178 py : 0.014520 50 H s : 0.929924 s : 0.929924 pz : 0.003311 p : 0.021513 px : 0.003200 py : 0.015002 51 H s : 0.908982 s : 0.908982 pz : 0.003792 p : 0.023045 px : 0.003735 py : 0.015517 52 H s : 0.895051 s : 0.895051 pz : 0.006691 p : 0.022957 px : 0.011029 py : 0.005237 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.017286 1 C : 0.239820 2 C : -0.023548 3 C : 0.003338 4 C : -0.028359 5 C : -0.051712 6 C : -0.045939 7 C : -0.052412 8 C : -0.026059 9 C : -0.033387 10 C : -0.022845 11 C : 0.003427 12 C : -0.053957 13 C : -0.033939 14 C : -0.029879 15 C : -0.023451 16 C : -0.030785 17 C : -0.046870 18 C : -0.034685 19 C : -0.027490 20 H : 0.048467 21 H : 0.075353 22 H : 0.069441 23 H : 0.052264 24 H : 0.036126 25 H : 0.053270 26 H : 0.027480 27 H : 0.040413 28 H : 0.027789 29 H : 0.028348 30 H : 0.042739 31 H : 0.023931 32 H : 0.028177 33 H : 0.038374 34 H : 0.028636 35 H : 0.045901 36 H : 0.028016 37 H : 0.031102 38 H : 0.035142 39 H : 0.033598 40 H : 0.043742 41 H : 0.029419 42 H : 0.057466 43 H : 0.039410 44 H : 0.051615 45 H : 0.046073 46 H : 0.037801 47 H : 0.051483 48 H : 0.025747 49 H : 0.037553 50 H : 0.038136 51 H : 0.034923 52 H : 0.048083 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.837443 s : 2.837443 pz : 1.031365 p : 3.097521 px : 0.997835 py : 1.068321 dz2 : 0.008395 d : 0.082323 dxz : 0.024892 dyz : 0.017755 dx2y2 : 0.020770 dxy : 0.010511 1 C s : 2.911555 s : 2.911555 pz : 0.834632 p : 2.739434 px : 0.802145 py : 1.102656 dz2 : 0.017956 d : 0.109191 dxz : 0.013916 dyz : 0.023411 dx2y2 : 0.027283 dxy : 0.026625 2 C s : 2.830723 s : 2.830723 pz : 1.060412 p : 3.109331 px : 1.018567 py : 1.030352 dz2 : 0.022075 d : 0.083493 dxz : 0.010261 dyz : 0.011143 dx2y2 : 0.016184 dxy : 0.023831 3 C s : 2.837192 s : 2.837192 pz : 1.074583 p : 3.075585 px : 0.947181 py : 1.053821 dz2 : 0.022837 d : 0.083885 dxz : 0.009960 dyz : 0.012409 dx2y2 : 0.020673 dxy : 0.018006 4 C s : 2.842849 s : 2.842849 pz : 1.045014 p : 3.085735 px : 1.035417 py : 1.005304 dz2 : 0.027770 d : 0.099775 dxz : 0.011156 dyz : 0.012252 dx2y2 : 0.023354 dxy : 0.025242 5 C s : 2.845610 s : 2.845610 pz : 1.051243 p : 3.092776 px : 0.996607 py : 1.044926 dz2 : 0.026540 d : 0.113326 dxz : 0.018757 dyz : 0.021571 dx2y2 : 0.028941 dxy : 0.017518 6 C s : 2.840903 s : 2.840903 pz : 1.039894 p : 3.134871 px : 1.057680 py : 1.037296 dz2 : 0.019072 d : 0.070165 dxz : 0.009375 dyz : 0.012022 dx2y2 : 0.020652 dxy : 0.009043 7 C s : 2.835579 s : 2.835579 pz : 1.013219 p : 3.146812 px : 1.072690 py : 1.060903 dz2 : 0.017656 d : 0.070021 dxz : 0.009462 dyz : 0.019247 dx2y2 : 0.018112 dxy : 0.005544 8 C s : 2.836571 s : 2.836571 pz : 1.049073 p : 3.102635 px : 1.048614 py : 1.004949 dz2 : 0.026081 d : 0.086853 dxz : 0.006245 dyz : 0.013481 dx2y2 : 0.024097 dxy : 0.016949 9 C s : 2.828681 s : 2.828681 pz : 1.064931 p : 3.118258 px : 1.003611 py : 1.049715 dz2 : 0.023923 d : 0.086448 dxz : 0.010929 dyz : 0.011245 dx2y2 : 0.023143 dxy : 0.017209 10 C s : 2.836672 s : 2.836672 pz : 1.052069 p : 3.099437 px : 1.040490 py : 1.006878 dz2 : 0.023527 d : 0.086736 dxz : 0.010966 dyz : 0.011571 dx2y2 : 0.019619 dxy : 0.021054 11 C s : 2.867004 s : 2.867004 pz : 1.049327 p : 3.021180 px : 0.907789 py : 1.064064 dz2 : 0.028132 d : 0.108389 dxz : 0.018359 dyz : 0.019597 dx2y2 : 0.021514 dxy : 0.020786 12 C s : 2.831650 s : 2.831650 pz : 1.005848 p : 3.152846 px : 1.078576 py : 1.068421 dz2 : 0.020619 d : 0.069461 dxz : 0.010769 dyz : 0.014460 dx2y2 : 0.011206 dxy : 0.012407 13 C s : 2.842898 s : 2.842898 pz : 1.051213 p : 3.094484 px : 1.015702 py : 1.027569 dz2 : 0.023092 d : 0.096557 dxz : 0.011760 dyz : 0.015406 dx2y2 : 0.025604 dxy : 0.020695 14 C s : 2.829841 s : 2.829841 pz : 1.087552 p : 3.119513 px : 1.004481 py : 1.027481 dz2 : 0.012012 d : 0.080524 dxz : 0.011176 dyz : 0.020918 dx2y2 : 0.014547 dxy : 0.021871 15 C s : 2.833500 s : 2.833500 pz : 1.076908 p : 3.107664 px : 1.020795 py : 1.009961 dz2 : 0.014901 d : 0.082287 dxz : 0.016460 dyz : 0.013937 dx2y2 : 0.023019 dxy : 0.013972 16 C s : 2.853089 s : 2.853089 pz : 1.045884 p : 3.063190 px : 0.975183 py : 1.042124 dz2 : 0.022675 d : 0.114506 dxz : 0.025666 dyz : 0.021451 dx2y2 : 0.026365 dxy : 0.018349 17 C s : 2.842079 s : 2.842079 pz : 1.002575 p : 3.135188 px : 1.073887 py : 1.058726 dz2 : 0.015404 d : 0.069603 dxz : 0.019564 dyz : 0.010845 dx2y2 : 0.018815 dxy : 0.004975 18 C s : 2.873409 s : 2.873409 pz : 0.988184 p : 3.073904 px : 1.020055 py : 1.065665 dz2 : 0.011350 d : 0.087371 dxz : 0.016399 dyz : 0.010588 dx2y2 : 0.030155 dxy : 0.018881 19 C s : 2.883956 s : 2.883956 pz : 0.977513 p : 3.074919 px : 1.035178 py : 1.062227 dz2 : 0.007213 d : 0.068616 dxz : 0.011058 dyz : 0.009247 dx2y2 : 0.023683 dxy : 0.017415 20 H s : 0.884368 s : 0.884368 pz : 0.014313 p : 0.067165 px : 0.012150 py : 0.040702 21 H s : 0.855756 s : 0.855756 pz : 0.032484 p : 0.068891 px : 0.013926 py : 0.022480 22 H s : 0.862847 s : 0.862847 pz : 0.043305 p : 0.067712 px : 0.013415 py : 0.010992 23 H s : 0.880775 s : 0.880775 pz : 0.014749 p : 0.066962 px : 0.015577 py : 0.036635 24 H s : 0.895708 s : 0.895708 pz : 0.042142 p : 0.068166 px : 0.012053 py : 0.013971 25 H s : 0.878278 s : 0.878278 pz : 0.018517 p : 0.068452 px : 0.022063 py : 0.027872 26 H s : 0.905375 s : 0.905375 pz : 0.041191 p : 0.067145 px : 0.013509 py : 0.012445 27 H s : 0.894599 s : 0.894599 pz : 0.011761 p : 0.064988 px : 0.039551 py : 0.013676 28 H s : 0.907055 s : 0.907055 pz : 0.015287 p : 0.065156 px : 0.012959 py : 0.036911 29 H s : 0.907305 s : 0.907305 pz : 0.037796 p : 0.064347 px : 0.014678 py : 0.011873 30 H s : 0.892115 s : 0.892115 pz : 0.011964 p : 0.065146 px : 0.041061 py : 0.012121 31 H s : 0.909166 s : 0.909166 pz : 0.023781 p : 0.066903 px : 0.016220 py : 0.026902 32 H s : 0.906874 s : 0.906874 pz : 0.016388 p : 0.064949 px : 0.014739 py : 0.033822 33 H s : 0.896167 s : 0.896167 pz : 0.012986 p : 0.065460 px : 0.039078 py : 0.013396 34 H s : 0.906539 s : 0.906539 pz : 0.040139 p : 0.064825 px : 0.012460 py : 0.012226 35 H s : 0.888126 s : 0.888126 pz : 0.016803 p : 0.065974 px : 0.014105 py : 0.035065 36 H s : 0.905818 s : 0.905818 pz : 0.039409 p : 0.066165 px : 0.013308 py : 0.013448 37 H s : 0.904065 s : 0.904065 pz : 0.040100 p : 0.064833 px : 0.013048 py : 0.011685 38 H s : 0.898379 s : 0.898379 pz : 0.016371 p : 0.066479 px : 0.022177 py : 0.027930 39 H s : 0.899553 s : 0.899553 pz : 0.015419 p : 0.066849 px : 0.032160 py : 0.019270 40 H s : 0.887541 s : 0.887541 pz : 0.017214 p : 0.068717 px : 0.030875 py : 0.020628 41 H s : 0.904139 s : 0.904139 pz : 0.017726 p : 0.066442 px : 0.013056 py : 0.035660 42 H s : 0.872191 s : 0.872191 pz : 0.042589 p : 0.070342 px : 0.015326 py : 0.012428 43 H s : 0.891981 s : 0.891981 pz : 0.029834 p : 0.068609 px : 0.015600 py : 0.023175 44 H s : 0.881274 s : 0.881274 pz : 0.031252 p : 0.067111 px : 0.012282 py : 0.023577 45 H s : 0.887217 s : 0.887217 pz : 0.025466 p : 0.066710 px : 0.024793 py : 0.016451 46 H s : 0.894640 s : 0.894640 pz : 0.035373 p : 0.067559 px : 0.014587 py : 0.017599 47 H s : 0.882693 s : 0.882693 pz : 0.016503 p : 0.065824 px : 0.035176 py : 0.014146 48 H s : 0.909126 s : 0.909126 pz : 0.024915 p : 0.065127 px : 0.026032 py : 0.014180 49 H s : 0.897324 s : 0.897324 pz : 0.011697 p : 0.065123 px : 0.012250 py : 0.041176 50 H s : 0.894764 s : 0.894764 pz : 0.013175 p : 0.067099 px : 0.012319 py : 0.041605 51 H s : 0.896738 s : 0.896738 pz : 0.012932 p : 0.068339 px : 0.011844 py : 0.043564 52 H s : 0.884159 s : 0.884159 pz : 0.020627 p : 0.067758 px : 0.031129 py : 0.016003 ***************************** * 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 5.8382 6.0000 0.1618 3.7768 3.7768 -0.0000 1 C 6.1901 6.0000 -0.1901 3.8905 3.8905 0.0000 2 C 5.8840 6.0000 0.1160 3.9679 3.9679 0.0000 3 C 6.0107 6.0000 -0.0107 4.0034 4.0034 0.0000 4 C 6.0352 6.0000 -0.0352 3.8519 3.8519 0.0000 5 C 6.3325 6.0000 -0.3325 4.0750 4.0750 0.0000 6 C 5.9982 6.0000 0.0018 3.9089 3.9089 0.0000 7 C 5.9952 6.0000 0.0048 3.8966 3.8966 0.0000 8 C 5.9794 6.0000 0.0206 3.9673 3.9673 0.0000 9 C 5.9964 6.0000 0.0036 4.0488 4.0488 0.0000 10 C 5.9672 6.0000 0.0328 3.9743 3.9743 -0.0000 11 C 6.3605 6.0000 -0.3605 3.9780 3.9780 0.0000 12 C 5.9902 6.0000 0.0098 3.8809 3.8809 0.0000 13 C 6.0701 6.0000 -0.0701 3.8258 3.8258 -0.0000 14 C 5.9494 6.0000 0.0506 3.9960 3.9960 -0.0000 15 C 5.9367 6.0000 0.0633 3.9426 3.9426 -0.0000 16 C 6.4384 6.0000 -0.4384 4.0358 4.0358 -0.0000 17 C 5.9734 6.0000 0.0266 3.8294 3.8294 -0.0000 18 C 6.0197 6.0000 -0.0197 3.9691 3.9691 0.0000 19 C 6.0470 6.0000 -0.0470 3.9903 3.9903 0.0000 20 H 0.9311 1.0000 0.0689 0.9985 0.9985 0.0000 21 H 0.9013 1.0000 0.0987 1.0031 1.0031 -0.0000 22 H 0.9115 1.0000 0.0885 0.9814 0.9814 0.0000 23 H 0.9224 1.0000 0.0776 0.9832 0.9832 -0.0000 24 H 0.9294 1.0000 0.0706 0.9843 0.9843 0.0000 25 H 0.9154 1.0000 0.0846 0.9862 0.9862 -0.0000 26 H 0.9831 1.0000 0.0169 0.9912 0.9912 -0.0000 27 H 0.9383 1.0000 0.0617 0.9908 0.9908 -0.0000 28 H 0.9470 1.0000 0.0530 0.9865 0.9865 0.0000 29 H 0.9539 1.0000 0.0461 0.9880 0.9880 0.0000 30 H 0.9380 1.0000 0.0620 0.9914 0.9914 0.0000 31 H 0.9630 1.0000 0.0370 0.9965 0.9965 0.0000 32 H 0.9557 1.0000 0.0443 0.9910 0.9910 0.0000 33 H 0.9455 1.0000 0.0545 0.9814 0.9814 0.0000 34 H 0.9687 1.0000 0.0313 0.9825 0.9825 0.0000 35 H 0.9344 1.0000 0.0656 0.9739 0.9739 0.0000 36 H 0.9593 1.0000 0.0407 0.9862 0.9862 0.0000 37 H 0.9630 1.0000 0.0370 0.9836 0.9836 -0.0000 38 H 0.9446 1.0000 0.0554 0.9803 0.9803 -0.0000 39 H 0.9449 1.0000 0.0551 1.0009 1.0009 -0.0000 40 H 0.9217 1.0000 0.0783 1.0031 1.0031 0.0000 41 H 0.9479 1.0000 0.0521 0.9950 0.9950 -0.0000 42 H 0.9259 1.0000 0.0741 0.9861 0.9861 -0.0000 43 H 0.9347 1.0000 0.0653 0.9885 0.9885 -0.0000 44 H 0.9274 1.0000 0.0726 0.9751 0.9751 -0.0000 45 H 0.9296 1.0000 0.0704 0.9805 0.9805 -0.0000 46 H 0.9417 1.0000 0.0583 0.9819 0.9819 -0.0000 47 H 0.9132 1.0000 0.0868 0.9918 0.9918 0.0000 48 H 0.9552 1.0000 0.0448 0.9889 0.9889 0.0000 49 H 0.9382 1.0000 0.0618 0.9924 0.9924 0.0000 50 H 0.9514 1.0000 0.0486 0.9834 0.9834 0.0000 51 H 0.9320 1.0000 0.0680 0.9796 0.9796 -0.0000 52 H 0.9180 1.0000 0.0820 0.9711 0.9711 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.1414 B( 0-C , 16-C ) : 0.9020 B( 0-C , 20-H ) : 0.9286 B( 0-C , 21-H ) : 0.8844 B( 1-C , 2-C ) : 1.1229 B( 1-C , 13-C ) : 1.0842 B( 2-C , 3-C ) : 1.0241 B( 2-C , 22-H ) : 0.8896 B( 2-C , 23-H ) : 0.9269 B( 3-C , 4-C ) : 1.0414 B( 3-C , 24-H ) : 0.9283 B( 3-C , 25-H ) : 0.9256 B( 4-C , 5-C ) : 0.9585 B( 4-C , 11-C ) : 0.9578 B( 4-C , 26-H ) : 0.9087 B( 5-C , 6-C ) : 1.0330 B( 5-C , 7-C ) : 1.0219 B( 5-C , 8-C ) : 1.0128 B( 6-C , 27-H ) : 0.9598 B( 6-C , 28-H ) : 0.9631 B( 6-C , 29-H ) : 0.9651 B( 7-C , 30-H ) : 0.9598 B( 7-C , 31-H ) : 0.9637 B( 7-C , 32-H ) : 0.9640 B( 8-C , 9-C ) : 1.0811 B( 8-C , 33-H ) : 0.9404 B( 8-C , 34-H ) : 0.9380 B( 9-C , 10-C ) : 1.0740 B( 9-C , 35-H ) : 0.9301 B( 9-C , 36-H ) : 0.9383 B( 10-C , 11-C ) : 1.0208 B( 10-C , 37-H ) : 0.9331 B( 10-C , 38-H ) : 0.9308 B( 11-C , 12-C ) : 1.0055 B( 11-C , 13-C ) : 0.8577 B( 12-C , 39-H ) : 0.9489 B( 12-C , 40-H ) : 0.9538 B( 12-C , 41-H ) : 0.9541 B( 13-C , 14-C ) : 1.0261 B( 13-C , 42-H ) : 0.8784 B( 14-C , 15-C ) : 1.0712 B( 14-C , 43-H ) : 0.9339 B( 14-C , 44-H ) : 0.9284 B( 15-C , 16-C ) : 1.0091 B( 15-C , 45-H ) : 0.9306 B( 15-C , 46-H ) : 0.9289 B( 16-C , 17-C ) : 0.9925 B( 16-C , 18-C ) : 0.9737 B( 17-C , 47-H ) : 0.9590 B( 17-C , 48-H ) : 0.9519 B( 17-C , 49-H ) : 0.9665 B( 18-C , 19-C ) : 2.0303 B( 18-C , 50-H ) : 0.9565 B( 19-C , 51-H ) : 0.9444 B( 19-C , 52-H ) : 0.9429 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 33 sec Total time .... 33.111 sec Sum of individual times .... 32.865 sec ( 99.3%) SCF preparation .... 0.429 sec ( 1.3%) Fock matrix formation .... 31.722 sec ( 95.8%) Startup .... 0.018 sec ( 0.1% of F) Split-RI-J .... 0.948 sec ( 3.0% of F) Chain of spheres X .... 25.872 sec ( 81.6% of F) XC integration .... 4.806 sec ( 15.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.717 sec ( 14.9% of XC) Density eval. .... 1.659 sec ( 34.5% of XC) XC-Functional eval. .... 0.133 sec ( 2.8% of XC) XC-Potential eval. .... 1.266 sec ( 26.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.048 sec ( 0.1%) Total Energy calculation .... 0.038 sec ( 0.1%) Population analysis .... 0.284 sec ( 0.9%) Orbital Transformation .... 0.041 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.056 sec ( 0.2%) SOSCF solution .... 0.246 sec ( 0.7%) Finished LeanSCF after 33.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... ( 0.2415, -0.0217, 0.0057) 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 ( 6.4 sec) => RI-J response operators ... done ( 1.4 sec) => Chain of spheres derivative integrals ... done ( 46.6 sec) => Chain of spheres response operator ... done ( 83.0 sec) => XC derivative integrals ... done ( 157.9 sec) => XC response operators ... done ( 74.2 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 371.8 sec geometrical perturbations done (371.8 sec) Property integrals calculated in 371.8 sec Maximum memory used throughout the entire PROPINT-calculation: 1366.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771180710448 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... 0.241492 -0.021655 0.005697 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 ... (tsopt_step1to3_image29.grid_cpscf.tmp) Recalculating density on grid ... (tsopt_step1to3_image29.grho_cpscf0.tmp) done Calculating the xc-kernel ... (tsopt_step1to3_image29.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 ... 3.0e-05 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.2920e-01 ( 41.8 sec 0/159 done) ITERATION 1: ||err||_max = 4.3181e-02 ( 46.2 sec 0/159 done) ITERATION 2: ||err||_max = 1.9703e-02 ( 46.4 sec 0/159 done) ITERATION 3: ||err||_max = 5.8605e-03 ( 46.5 sec 0/159 done) ITERATION 4: ||err||_max = 1.8377e-03 ( 46.7 sec 0/159 done) ITERATION 5: ||err||_max = 7.3317e-04 ( 46.7 sec 12/159 done) ITERATION 6: ||err||_max = 2.3614e-04 ( 43.3 sec 57/159 done) ITERATION 7: ||err||_max = 9.1446e-05 ( 30.4 sec 124/159 done) ITERATION 8: ||err||_max = 3.0182e-05 ( 12.9 sec 158/159 done) ITERATION 9: ||err||_max = 9.2731e-06 ( 1.2 sec 159/159 done) CP-SCF equations solved in 362.2 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1478.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... tsopt_step1to3_image29.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 ... 0.241492 -0.021655 0.005697 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 : -780.7711807104481068 Eh Relativity type : Basis : AO X Y Z Electronic contribution: 7.788380680 -1.192179655 0.253289089 Nuclear contribution : -6.936379596 0.621988194 -0.163644209 ----------------------------------------- Total Dipole Moment : 0.852001085 -0.570191461 0.089644880 ----------------------------------------- Magnitude (a.u.) : 1.029106581 Magnitude (Debye) : 2.615781049 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.026416 0.006712 0.006128 Rotational constants in MHz : 791.925371 201.206986 183.717532 Dipole components along the rotational axes: x,y,z [a.u.] : -0.885736 0.509627 -0.121707 x,y,z [Debye]: -2.251362 1.295369 -0.309354 Dipole moment calculation done in 0.1 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 ( 11.3 sec) => RI-J Hessian ... done ( 6.3 sec) => COSX Hessian ... done (259.4 sec) => XC-Hessian ... done ( 49.3 sec) => Explicit contributions done Dipole derivatives ... done ( 0.0 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: -81.86 cm**-1 ***imaginary mode*** 7: 51.78 cm**-1 8: 72.62 cm**-1 9: 92.75 cm**-1 10: 99.11 cm**-1 11: 145.75 cm**-1 12: 152.74 cm**-1 13: 179.40 cm**-1 14: 189.87 cm**-1 15: 203.13 cm**-1 16: 241.42 cm**-1 17: 261.14 cm**-1 18: 272.31 cm**-1 19: 276.58 cm**-1 20: 281.97 cm**-1 21: 298.70 cm**-1 22: 311.22 cm**-1 23: 316.06 cm**-1 24: 321.24 cm**-1 25: 338.47 cm**-1 26: 354.76 cm**-1 27: 356.15 cm**-1 28: 372.51 cm**-1 29: 376.58 cm**-1 30: 396.96 cm**-1 31: 424.95 cm**-1 32: 436.93 cm**-1 33: 455.22 cm**-1 34: 473.58 cm**-1 35: 499.73 cm**-1 36: 512.01 cm**-1 37: 545.37 cm**-1 38: 555.24 cm**-1 39: 570.97 cm**-1 40: 632.90 cm**-1 41: 675.53 cm**-1 42: 701.98 cm**-1 43: 703.59 cm**-1 44: 740.40 cm**-1 45: 783.59 cm**-1 46: 794.78 cm**-1 47: 818.44 cm**-1 48: 829.72 cm**-1 49: 859.30 cm**-1 50: 862.06 cm**-1 51: 870.47 cm**-1 52: 884.75 cm**-1 53: 902.55 cm**-1 54: 910.74 cm**-1 55: 933.10 cm**-1 56: 942.54 cm**-1 57: 946.75 cm**-1 58: 954.47 cm**-1 59: 967.06 cm**-1 60: 985.51 cm**-1 61: 990.36 cm**-1 62: 991.25 cm**-1 63: 994.21 cm**-1 64: 1001.64 cm**-1 65: 1022.31 cm**-1 66: 1039.15 cm**-1 67: 1039.62 cm**-1 68: 1049.25 cm**-1 69: 1053.29 cm**-1 70: 1075.99 cm**-1 71: 1083.19 cm**-1 72: 1091.16 cm**-1 73: 1100.83 cm**-1 74: 1106.73 cm**-1 75: 1128.75 cm**-1 76: 1139.86 cm**-1 77: 1148.07 cm**-1 78: 1168.34 cm**-1 79: 1182.96 cm**-1 80: 1190.79 cm**-1 81: 1205.92 cm**-1 82: 1219.46 cm**-1 83: 1230.04 cm**-1 84: 1234.28 cm**-1 85: 1242.49 cm**-1 86: 1250.92 cm**-1 87: 1265.56 cm**-1 88: 1267.37 cm**-1 89: 1289.83 cm**-1 90: 1292.95 cm**-1 91: 1297.17 cm**-1 92: 1325.25 cm**-1 93: 1331.53 cm**-1 94: 1333.02 cm**-1 95: 1340.07 cm**-1 96: 1354.81 cm**-1 97: 1357.69 cm**-1 98: 1369.08 cm**-1 99: 1379.63 cm**-1 100: 1384.53 cm**-1 101: 1389.07 cm**-1 102: 1395.65 cm**-1 103: 1399.31 cm**-1 104: 1402.85 cm**-1 105: 1412.21 cm**-1 106: 1414.74 cm**-1 107: 1434.30 cm**-1 108: 1448.50 cm**-1 109: 1450.04 cm**-1 110: 1452.29 cm**-1 111: 1456.45 cm**-1 112: 1459.63 cm**-1 113: 1461.35 cm**-1 114: 1464.51 cm**-1 115: 1469.96 cm**-1 116: 1472.20 cm**-1 117: 1474.22 cm**-1 118: 1479.18 cm**-1 119: 1481.85 cm**-1 120: 1483.83 cm**-1 121: 1488.55 cm**-1 122: 1491.70 cm**-1 123: 1500.38 cm**-1 124: 1505.08 cm**-1 125: 1749.24 cm**-1 126: 3024.89 cm**-1 127: 3049.41 cm**-1 128: 3050.15 cm**-1 129: 3055.64 cm**-1 130: 3056.31 cm**-1 131: 3063.57 cm**-1 132: 3072.23 cm**-1 133: 3076.23 cm**-1 134: 3077.25 cm**-1 135: 3086.13 cm**-1 136: 3092.68 cm**-1 137: 3097.04 cm**-1 138: 3111.01 cm**-1 139: 3114.78 cm**-1 140: 3116.33 cm**-1 141: 3130.30 cm**-1 142: 3137.06 cm**-1 143: 3138.28 cm**-1 144: 3146.27 cm**-1 145: 3148.41 cm**-1 146: 3149.45 cm**-1 147: 3153.90 cm**-1 148: 3155.48 cm**-1 149: 3165.65 cm**-1 150: 3166.46 cm**-1 151: 3168.06 cm**-1 152: 3169.48 cm**-1 153: 3173.40 cm**-1 154: 3177.69 cm**-1 155: 3184.59 cm**-1 156: 3186.98 cm**-1 157: 3206.15 cm**-1 158: 3283.94 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 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-0.005337 0.000551 127 0.002770 -0.000070 0.000702 0.000713 -0.000697 0.000051 128 -0.052076 0.000437 -0.011350 -0.014497 0.020333 -0.002376 129 -0.199166 -0.008937 0.003179 -0.009284 0.002454 -0.005211 130 0.345857 0.015005 -0.005150 0.016345 -0.005092 0.009117 131 -0.458645 -0.019639 0.007023 -0.021787 0.006154 -0.012236 132 -0.011219 -0.000675 0.000031 -0.000474 0.000190 -0.000333 133 -0.317300 -0.015413 -0.003235 -0.012273 0.005389 -0.005180 134 -0.418440 -0.020240 -0.004207 -0.016389 0.007133 -0.006957 135 -0.162788 -0.014861 -0.000901 -0.004895 0.002444 -0.001703 136 -0.092458 -0.010673 -0.000719 -0.002808 0.001446 -0.000981 137 -0.168378 -0.015065 -0.001419 -0.004961 0.002559 -0.001745 138 0.067986 0.003400 -0.002959 0.002701 -0.001536 0.000495 139 0.111285 0.006283 -0.004563 0.004336 -0.002366 0.000839 140 -0.242429 -0.014976 0.011968 -0.009967 0.005448 -0.001660 141 -0.036108 -0.742114 0.026351 -0.016367 0.005943 0.000630 142 -0.011871 -0.251844 0.009293 -0.005699 0.002118 0.000252 143 -0.016755 -0.338585 0.011709 -0.007386 0.002770 0.000219 144 -0.001044 -0.118695 -0.001654 0.003112 -0.004707 0.000687 145 0.002157 0.053848 0.000538 -0.000731 0.001514 -0.000262 146 0.000641 0.109922 0.000899 -0.002421 0.004093 -0.000588 147 0.000775 0.015661 -0.001139 0.000841 -0.000525 -0.000026 148 -0.020838 -0.423207 0.028002 -0.018368 0.011144 0.000252 149 -0.002365 -0.028803 0.000041 -0.000782 0.000489 0.000012 150 -0.041954 0.021229 -0.030482 0.004747 -0.001718 -0.000232 151 0.380336 -0.187557 0.262616 -0.039010 0.013162 0.002033 152 0.042597 -0.020955 0.030456 -0.004671 0.001641 0.000249 153 -0.002340 0.001834 -0.003205 0.000710 -0.000341 0.000084 154 0.026496 -0.038334 0.060786 -0.014122 0.007063 -0.001508 155 0.002963 -0.004026 0.005682 -0.001274 0.000623 -0.000159 156 0.049289 -0.038622 0.059116 -0.012292 0.005892 -0.000879 157 -0.025495 0.020068 -0.030781 0.006374 -0.003035 0.000445 158 -0.032462 0.025730 -0.038166 0.007851 -0.003771 0.000602 156 157 158 0 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0.000048 -0.000702 -0.000003 33 0.000024 -0.000640 -0.000011 34 0.000008 -0.000053 -0.000013 35 0.000014 -0.000078 -0.000001 36 -0.000201 -0.059946 0.000003 37 -0.000094 0.046817 0.000017 38 -0.000012 -0.014025 0.000002 39 -0.000003 0.000381 0.000003 40 -0.000020 -0.000170 0.000002 41 0.000043 0.000367 -0.000009 42 0.000516 0.000208 -0.000025 43 0.000054 -0.000189 -0.000106 44 0.002044 0.000674 -0.000086 45 0.000777 0.000050 -0.000031 46 -0.001479 0.000026 0.000443 47 0.006623 -0.000016 -0.001588 48 0.000637 0.000030 0.000280 49 -0.000159 0.000047 0.000284 50 -0.000284 0.000027 -0.000267 51 0.000299 -0.000083 0.000032 52 0.000195 0.000028 0.000079 53 0.000113 0.000038 0.000031 54 0.005200 -0.000003 -0.000358 55 0.029080 -0.000047 0.005317 56 -0.001881 -0.000015 0.000497 57 -0.046920 0.000008 -0.049673 58 -0.044579 0.000006 0.078628 59 0.025953 -0.000006 0.036229 60 0.001240 -0.000538 -0.000198 61 -0.014426 0.004058 -0.000396 62 -0.004608 0.001113 -0.000075 63 0.001410 0.000400 -0.000057 64 -0.005561 0.001721 0.000188 65 0.007271 -0.002765 -0.000132 66 -0.000003 -0.000224 0.000017 67 -0.000104 -0.000048 0.000046 68 -0.001512 -0.005485 -0.000154 69 0.001187 0.001846 0.000022 70 -0.003293 -0.004462 -0.000106 71 -0.001224 -0.001749 -0.000027 72 -0.000038 -0.002990 -0.000001 73 -0.000028 -0.005293 -0.000003 74 -0.000242 -0.044639 -0.000018 75 -0.000068 0.012270 0.000019 76 -0.000061 0.015187 0.000013 77 0.000044 -0.009507 -0.000017 78 0.000007 -0.000425 -0.000004 79 -0.000002 -0.000465 -0.000004 80 -0.000034 -0.002564 -0.000035 81 -0.000084 0.002906 0.000001 82 0.000022 -0.000911 -0.000002 83 -0.000000 0.000246 0.000001 84 0.000001 -0.000144 0.000001 85 0.000031 -0.000813 -0.000027 86 0.000011 0.000411 -0.000012 87 -0.000005 0.000711 0.000000 88 -0.000000 -0.000017 0.000002 89 -0.000019 0.001778 -0.000000 90 0.000431 -0.110547 -0.000012 91 -0.000032 0.008622 -0.000001 92 0.000016 -0.004423 -0.000001 93 0.000503 -0.165608 -0.000015 94 0.001048 -0.338330 -0.000037 95 -0.000884 0.284553 0.000033 96 -0.000137 0.044168 0.000010 97 0.000364 -0.117469 -0.000028 98 0.000163 -0.052418 -0.000013 99 -0.000028 0.001173 -0.000022 100 0.000007 0.000009 -0.000001 101 -0.000002 -0.000060 -0.000006 102 -0.000001 0.000327 0.000001 103 -0.000000 -0.000307 -0.000001 104 -0.000031 0.004475 -0.000002 105 0.000012 -0.003392 0.000004 106 -0.000093 0.012390 0.000015 107 -0.000046 0.005212 0.000009 108 -0.000037 0.007232 -0.000001 109 0.000018 -0.002190 -0.000001 110 -0.000182 0.059729 0.000006 111 -0.000032 0.000784 0.000003 112 -0.000012 -0.000442 0.000002 113 -0.000278 0.005011 -0.000027 114 0.000544 -0.003491 -0.000093 115 0.000678 -0.003997 -0.000158 116 -0.000368 0.001528 0.000087 117 0.001683 0.127167 -0.000012 118 0.000985 0.081019 -0.000013 119 -0.000546 -0.046198 0.000030 120 0.000761 0.619506 0.000016 121 -0.000539 -0.405455 -0.000021 122 0.000384 0.308480 0.000010 123 -0.000019 -0.013016 -0.000020 124 0.000793 -0.229992 -0.000166 125 0.000343 -0.101867 -0.000068 126 0.000340 -0.000043 -0.000148 127 0.000061 -0.000080 -0.000087 128 -0.000804 -0.000469 0.000129 129 -0.005709 -0.002953 0.000224 130 0.009843 0.004881 -0.000408 131 -0.012778 -0.006979 0.000446 132 -0.000428 -0.000268 -0.000009 133 -0.009101 -0.002177 0.000629 134 -0.012131 -0.002990 0.000934 135 -0.020721 -0.000384 0.002808 136 -0.012085 -0.000266 0.001688 137 -0.020893 -0.000367 0.002202 138 0.019487 -0.000190 -0.006107 139 0.027258 -0.000196 -0.008086 140 -0.061690 0.000623 0.017901 141 -0.003681 0.000184 -0.000240 142 -0.001117 0.000104 0.000054 143 -0.001629 0.000010 -0.000095 144 -0.001186 0.000665 0.000402 145 0.000191 -0.000219 -0.000083 146 0.001672 -0.000543 -0.000510 147 -0.000100 0.000016 -0.000019 148 -0.002006 -0.000288 -0.001281 149 0.000449 -0.000016 0.000010 150 0.028365 -0.000037 0.004992 151 -0.264749 0.000384 -0.056390 152 -0.029299 0.000055 -0.005609 153 -0.036175 0.000005 0.024970 154 0.706692 -0.000028 -0.670853 155 0.070740 -0.000021 -0.061608 156 0.492678 -0.000102 0.566370 157 -0.252201 0.000037 -0.273788 158 -0.321802 0.000094 -0.368958 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 51.78 0.000181 0.91 0.001090 (-0.020476 0.016990 0.019550) 8: 72.62 0.000198 1.00 0.000851 ( 0.028789 0.004553 -0.001380) 9: 92.75 0.000214 1.08 0.000720 (-0.020712 0.002787 0.016827) 10: 99.11 0.000067 0.34 0.000210 (-0.008950 -0.009667 0.006059) 11: 145.75 0.000397 2.01 0.000851 (-0.028532 0.000896 0.005996) 12: 152.74 0.000086 0.43 0.000175 ( 0.012130 -0.005098 -0.001486) 13: 179.40 0.000045 0.23 0.000078 ( 0.008532 -0.001601 -0.001540) 14: 189.87 0.000263 1.33 0.000433 ( 0.014974 -0.014343 -0.001738) 15: 203.13 0.000312 1.58 0.000480 (-0.020441 0.007830 -0.000675) 16: 241.42 0.000026 0.13 0.000034 ( 0.004201 -0.003739 -0.001553) 17: 261.14 0.000042 0.21 0.000050 ( 0.005272 -0.004315 -0.001858) 18: 272.31 0.000128 0.65 0.000147 ( 0.000476 -0.011374 -0.004147) 19: 276.58 0.000841 4.25 0.000949 (-0.028897 0.007761 0.007327) 20: 281.97 0.000148 0.75 0.000164 (-0.010545 0.007038 0.001784) 21: 298.70 0.000442 2.24 0.000462 (-0.019510 0.008976 0.000949) 22: 311.22 0.001368 6.91 0.001371 (-0.034706 0.012534 0.003119) 23: 316.06 0.000155 0.79 0.000153 ( 0.002417 0.011533 -0.003826) 24: 321.24 0.000166 0.84 0.000161 ( 0.007231 0.010158 -0.002427) 25: 338.47 0.000252 1.27 0.000232 (-0.014942 0.002940 0.000035) 26: 354.76 0.000260 1.32 0.000229 (-0.010227 0.011035 0.001621) 27: 356.15 0.000442 2.23 0.000387 ( 0.016161 -0.010796 -0.003047) 28: 372.51 0.001642 8.30 0.001376 (-0.030334 0.021280 0.001598) 29: 376.58 0.000209 1.06 0.000173 (-0.010118 -0.001329 0.008323) 30: 396.96 0.000115 0.58 0.000090 (-0.004429 0.008302 0.001240) 31: 424.95 0.000102 0.51 0.000075 ( 0.006042 -0.006000 -0.001482) 32: 436.93 0.000440 2.23 0.000315 (-0.015648 -0.001583 0.008196) 33: 455.22 0.000094 0.48 0.000064 (-0.005073 -0.005395 -0.003100) 34: 473.58 0.000390 1.97 0.000257 (-0.014958 0.005760 -0.000355) 35: 499.73 0.001993 10.07 0.001245 (-0.032661 0.012635 -0.004268) 36: 512.01 0.000291 1.47 0.000177 ( 0.010592 0.003071 -0.007464) 37: 545.37 0.000122 0.62 0.000070 ( 0.007353 -0.003392 0.002099) 38: 555.24 0.000776 3.92 0.000436 (-0.015350 0.013865 -0.002848) 39: 570.97 0.003368 17.02 0.001841 (-0.040796 0.013154 -0.001846) 40: 632.90 0.003109 15.71 0.001533 (-0.037747 0.010188 -0.002117) 41: 675.53 0.004986 25.20 0.002303 (-0.030156 0.025279 -0.027479) 42: 701.98 0.005185 26.20 0.002305 ( 0.043406 -0.020109 -0.004049) 43: 703.59 0.006571 33.21 0.002914 ( 0.053757 0.003156 0.003823) 44: 740.40 0.000742 3.75 0.000313 ( 0.011590 -0.011022 -0.007540) 45: 783.59 0.000720 3.64 0.000287 ( 0.014534 -0.007661 -0.004080) 46: 794.78 0.001068 5.39 0.000419 (-0.014651 -0.011245 -0.008835) 47: 818.44 0.005256 26.56 0.002004 ( 0.030502 -0.032279 -0.005639) 48: 829.72 0.007248 36.63 0.002726 (-0.047417 -0.017186 0.013506) 49: 859.30 0.009112 46.05 0.003309 ( 0.054366 -0.018686 -0.002028) 50: 862.06 0.012528 63.31 0.004535 (-0.062664 0.024547 0.002410) 51: 870.47 0.002250 11.37 0.000807 (-0.027258 -0.007415 0.002943) 52: 884.75 0.001648 8.33 0.000581 (-0.014285 -0.019333 -0.001819) 53: 902.55 0.000446 2.25 0.000154 (-0.005104 0.010716 0.003637) 54: 910.74 0.000265 1.34 0.000091 (-0.007685 0.004628 -0.003223) 55: 933.10 0.003482 17.59 0.001164 (-0.031264 0.010854 0.008315) 56: 942.54 0.004574 23.11 0.001514 (-0.037998 0.008275 0.001400) 57: 946.75 0.000677 3.42 0.000223 (-0.012021 0.008120 -0.003577) 58: 954.47 0.000503 2.54 0.000164 (-0.005443 0.008840 -0.007526) 59: 967.06 0.000012 0.06 0.000004 ( 0.001824 0.000542 0.000412) 60: 985.51 0.000276 1.39 0.000087 ( 0.001428 0.008733 0.003005) 61: 990.36 0.008301 41.95 0.002616 (-0.034336 0.006556 -0.037331) 62: 991.25 0.001804 9.12 0.000568 ( 0.004907 0.022461 0.006284) 63: 994.21 0.001439 7.27 0.000452 (-0.016381 0.001701 0.013428) 64: 1001.64 0.002295 11.60 0.000715 ( 0.022870 0.007830 -0.011428) 65: 1022.31 0.000745 3.76 0.000227 ( 0.005112 -0.012021 0.007526) 66: 1039.15 0.000546 2.76 0.000164 (-0.001107 0.002187 0.012569) 67: 1039.62 0.002804 14.17 0.000842 (-0.028754 0.001779 -0.003445) 68: 1049.25 0.014905 75.32 0.004433 ( 0.062483 -0.022905 -0.002058) 69: 1053.29 0.001232 6.23 0.000365 ( 0.003331 -0.017770 -0.006183) 70: 1075.99 0.006984 35.29 0.002025 (-0.044931 0.002567 -0.000239) 71: 1083.19 0.000232 1.17 0.000067 ( 0.000627 -0.007419 -0.003379) 72: 1091.16 0.004235 21.40 0.001211 (-0.034348 0.000888 0.005537) 73: 1100.83 0.000790 3.99 0.000224 ( 0.000624 0.014950 0.000373) 74: 1106.73 0.023634 119.44 0.006664 (-0.081175 0.000912 0.008592) 75: 1128.75 0.007133 36.05 0.001972 (-0.041375 0.016048 0.001659) 76: 1139.86 0.001966 9.93 0.000538 ( 0.010854 0.020398 -0.002064) 77: 1148.07 0.000781 3.94 0.000212 (-0.012154 0.005328 0.006005) 78: 1168.34 0.001781 9.00 0.000476 (-0.002801 0.021576 -0.001534) 79: 1182.96 0.000149 0.75 0.000039 (-0.004367 -0.003499 0.002804) 80: 1190.79 0.000270 1.37 0.000071 (-0.007076 -0.000867 -0.004468) 81: 1205.92 0.010051 50.79 0.002601 ( 0.049380 0.012318 -0.003294) 82: 1219.46 0.000382 1.93 0.000098 ( 0.005398 -0.007283 0.003932) 83: 1230.04 0.005035 25.45 0.001277 ( 0.033781 0.008256 -0.008253) 84: 1234.28 0.001284 6.49 0.000325 ( 0.012689 0.007204 -0.010565) 85: 1242.49 0.004323 21.85 0.001086 (-0.031555 0.009351 0.001606) 86: 1250.92 0.003099 15.66 0.000773 (-0.027102 -0.000849 0.006155) 87: 1265.56 0.000266 1.34 0.000066 (-0.007807 0.001167 -0.001819) 88: 1267.37 0.004056 20.50 0.000999 ( 0.030106 0.009576 -0.000830) 89: 1289.83 0.001936 9.78 0.000468 ( 0.014407 0.015192 -0.005476) 90: 1292.95 0.000169 0.85 0.000041 (-0.006201 0.000415 0.001452) 91: 1297.17 0.007041 35.58 0.001694 ( 0.040993 -0.003481 0.001112) 92: 1325.25 0.000190 0.96 0.000045 (-0.004572 -0.003053 0.003804) 93: 1331.53 0.000401 2.03 0.000094 ( 0.008061 -0.003233 0.004299) 94: 1333.02 0.000983 4.97 0.000230 ( 0.011845 0.007600 -0.005671) 95: 1340.07 0.001453 7.34 0.000338 ( 0.005560 0.017536 0.000066) 96: 1354.81 0.002010 10.16 0.000463 ( 0.020533 0.003764 -0.005225) 97: 1357.69 0.000252 1.27 0.000058 ( 0.002164 0.007237 0.000947) 98: 1369.08 0.001196 6.05 0.000273 ( 0.010013 -0.008465 -0.010040) 99: 1379.63 0.005646 28.53 0.001277 (-0.034776 0.007967 -0.002048) 100: 1384.53 0.001425 7.20 0.000321 ( 0.017725 0.002569 0.000678) 101: 1389.07 0.001152 5.82 0.000259 (-0.001439 -0.000279 -0.016022) 102: 1395.65 0.004151 20.98 0.000928 ( 0.022883 0.011448 -0.016539) 103: 1399.31 0.001693 8.56 0.000378 ( 0.012568 0.005973 -0.013565) 104: 1402.85 0.002436 12.31 0.000542 ( 0.018336 -0.005682 0.013167) 105: 1412.21 0.000952 4.81 0.000210 ( 0.000057 -0.005485 0.013423) 106: 1414.74 0.003671 18.55 0.000810 ( 0.013707 0.010030 0.022831) 107: 1434.30 0.002707 13.68 0.000589 ( 0.019729 0.013373 -0.004568) 108: 1448.50 0.000458 2.31 0.000099 (-0.007384 -0.000637 0.006616) 109: 1450.04 0.000657 3.32 0.000141 (-0.005241 0.010252 0.002978) 110: 1452.29 0.000954 4.82 0.000205 ( 0.005666 -0.002613 -0.012884) 111: 1456.45 0.000903 4.56 0.000193 ( 0.013071 0.000129 0.004747) 112: 1459.63 0.002232 11.28 0.000477 (-0.019651 0.007264 0.006184) 113: 1461.35 0.002673 13.51 0.000571 ( 0.013765 0.001687 0.019457) 114: 1464.51 0.003857 19.49 0.000822 ( 0.020497 -0.013962 -0.014378) 115: 1469.96 0.000509 2.57 0.000108 ( 0.007469 -0.000537 -0.007213) 116: 1472.20 0.000664 3.35 0.000141 ( 0.006999 -0.006232 -0.007269) 117: 1474.22 0.004067 20.55 0.000861 (-0.004106 0.002194 0.028969) 118: 1479.18 0.002786 14.08 0.000588 ( 0.009643 -0.021757 -0.004628) 119: 1481.85 0.005900 29.81 0.001242 ( 0.034197 -0.003257 -0.007894) 120: 1483.83 0.005274 26.65 0.001109 (-0.025958 0.016086 0.013290) 121: 1488.55 0.001027 5.19 0.000215 ( 0.002006 -0.013585 -0.005169) 122: 1491.70 0.000977 4.94 0.000204 (-0.013993 0.001196 -0.002669) 123: 1500.38 0.003048 15.40 0.000634 (-0.000478 -0.024196 0.006947) 124: 1505.08 0.008469 42.80 0.001756 (-0.014090 -0.033051 0.021565) 125: 1749.24 0.000306 1.54 0.000055 (-0.003752 -0.005464 0.003255) 126: 3024.89 0.002181 11.02 0.000225 ( 0.002142 0.001265 0.014792) 127: 3049.41 0.002763 13.96 0.000283 ( 0.008544 -0.003606 -0.014027) 128: 3050.15 0.002452 12.39 0.000251 ( 0.012041 0.003552 -0.009657) 129: 3055.64 0.002315 11.70 0.000236 (-0.008202 -0.011534 0.006008) 130: 3056.31 0.003411 17.24 0.000348 ( 0.002305 0.003827 0.018119) 131: 3063.57 0.000583 2.95 0.000059 ( 0.000961 0.002178 -0.007330) 132: 3072.23 0.001288 6.51 0.000131 (-0.006676 -0.005722 -0.007318) 133: 3076.23 0.000669 3.38 0.000068 ( 0.004674 0.004771 -0.004826) 134: 3077.25 0.001455 7.35 0.000148 (-0.009340 0.004309 0.006459) 135: 3086.13 0.002188 11.06 0.000221 (-0.001947 0.008387 -0.012130) 136: 3092.68 0.001193 6.03 0.000120 (-0.009746 -0.003904 0.003193) 137: 3097.04 0.000517 2.61 0.000052 ( 0.004445 0.005604 0.000973) 138: 3111.01 0.000692 3.50 0.000069 ( 0.001865 0.003869 0.007140) 139: 3114.78 0.000705 3.56 0.000071 (-0.006016 0.005685 -0.001459) 140: 3116.33 0.002206 11.15 0.000221 (-0.012983 0.002607 -0.006749) 141: 3130.30 0.001888 9.54 0.000188 ( 0.005462 0.011601 -0.004882) 142: 3137.06 0.001999 10.10 0.000199 ( 0.000344 0.001942 0.013964) 143: 3138.28 0.003751 18.96 0.000373 (-0.016194 0.009013 0.005431) 144: 3146.27 0.000198 1.00 0.000020 ( 0.000602 -0.001910 0.003955) 145: 3148.41 0.002614 13.21 0.000259 ( 0.006143 0.006057 0.013588) 146: 3149.45 0.000846 4.27 0.000084 ( 0.008056 -0.004346 -0.000147) 147: 3153.90 0.001649 8.33 0.000163 ( 0.011685 0.004603 0.002331) 148: 3155.48 0.003231 16.33 0.000320 ( 0.008501 -0.014696 -0.005596) 149: 3165.65 0.000530 2.68 0.000052 (-0.005619 0.003188 0.003249) 150: 3166.46 0.000956 4.83 0.000094 ( 0.003409 -0.007951 0.004405) 151: 3168.06 0.000399 2.02 0.000039 ( 0.004587 0.004268 -0.000227) 152: 3169.48 0.000784 3.96 0.000077 ( 0.004411 -0.002832 -0.007049) 153: 3173.40 0.000576 2.91 0.000057 (-0.005231 0.004790 -0.002523) 154: 3177.69 0.000271 1.37 0.000027 ( 0.000288 -0.005004 -0.001213) 155: 3184.59 0.001867 9.44 0.000183 (-0.008638 -0.008632 0.005816) 156: 3186.98 0.000036 0.18 0.000004 ( 0.001758 -0.000389 -0.000527) 157: 3206.15 0.001065 5.38 0.000104 (-0.003140 0.008125 -0.005268) 158: 3283.94 0.000023 0.11 0.000002 ( 0.000812 0.001088 -0.000555) * 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. 51.78 E(vib) ... 0.52 freq. 72.62 E(vib) ... 0.49 freq. 92.75 E(vib) ... 0.47 freq. 99.11 E(vib) ... 0.46 freq. 145.75 E(vib) ... 0.41 freq. 152.74 E(vib) ... 0.40 freq. 179.40 E(vib) ... 0.37 freq. 189.87 E(vib) ... 0.36 freq. 203.13 E(vib) ... 0.35 freq. 241.42 E(vib) ... 0.31 freq. 261.14 E(vib) ... 0.30 freq. 272.31 E(vib) ... 0.29 freq. 276.58 E(vib) ... 0.28 freq. 281.97 E(vib) ... 0.28 freq. 298.70 E(vib) ... 0.26 freq. 311.22 E(vib) ... 0.25 freq. 316.06 E(vib) ... 0.25 freq. 321.24 E(vib) ... 0.25 freq. 338.47 E(vib) ... 0.23 freq. 354.76 E(vib) ... 0.22 freq. 356.15 E(vib) ... 0.22 freq. 372.51 E(vib) ... 0.21 freq. 376.58 E(vib) ... 0.21 freq. 396.96 E(vib) ... 0.20 freq. 424.95 E(vib) ... 0.18 freq. 436.93 E(vib) ... 0.17 freq. 455.22 E(vib) ... 0.16 freq. 473.58 E(vib) ... 0.15 freq. 499.73 E(vib) ... 0.14 freq. 512.01 E(vib) ... 0.14 freq. 545.37 E(vib) ... 0.12 freq. 555.24 E(vib) ... 0.12 freq. 570.97 E(vib) ... 0.11 freq. 632.90 E(vib) ... 0.09 freq. 675.53 E(vib) ... 0.08 freq. 701.98 E(vib) ... 0.07 freq. 703.59 E(vib) ... 0.07 freq. 740.40 E(vib) ... 0.06 freq. 783.59 E(vib) ... 0.05 freq. 794.78 E(vib) ... 0.05 freq. 818.44 E(vib) ... 0.05 freq. 829.72 E(vib) ... 0.04 freq. 859.30 E(vib) ... 0.04 freq. 862.06 E(vib) ... 0.04 freq. 870.47 E(vib) ... 0.04 freq. 884.75 E(vib) ... 0.04 freq. 902.55 E(vib) ... 0.03 freq. 910.74 E(vib) ... 0.03 freq. 933.10 E(vib) ... 0.03 freq. 942.54 E(vib) ... 0.03 freq. 946.75 E(vib) ... 0.03 freq. 954.47 E(vib) ... 0.03 freq. 967.06 E(vib) ... 0.03 freq. 985.51 E(vib) ... 0.02 freq. 990.36 E(vib) ... 0.02 freq. 991.25 E(vib) ... 0.02 freq. 994.21 E(vib) ... 0.02 freq. 1001.64 E(vib) ... 0.02 freq. 1022.31 E(vib) ... 0.02 freq. 1039.15 E(vib) ... 0.02 freq. 1039.62 E(vib) ... 0.02 freq. 1049.25 E(vib) ... 0.02 freq. 1053.29 E(vib) ... 0.02 freq. 1075.99 E(vib) ... 0.02 freq. 1083.19 E(vib) ... 0.02 freq. 1091.16 E(vib) ... 0.02 freq. 1100.83 E(vib) ... 0.02 freq. 1106.73 E(vib) ... 0.02 freq. 1128.75 E(vib) ... 0.01 freq. 1139.86 E(vib) ... 0.01 freq. 1148.07 E(vib) ... 0.01 freq. 1168.34 E(vib) ... 0.01 freq. 1182.96 E(vib) ... 0.01 freq. 1190.79 E(vib) ... 0.01 freq. 1205.92 E(vib) ... 0.01 freq. 1219.46 E(vib) ... 0.01 freq. 1230.04 E(vib) ... 0.01 freq. 1234.28 E(vib) ... 0.01 freq. 1242.49 E(vib) ... 0.01 freq. 1250.92 E(vib) ... 0.01 freq. 1265.56 E(vib) ... 0.01 freq. 1267.37 E(vib) ... 0.01 freq. 1289.83 E(vib) ... 0.01 freq. 1292.95 E(vib) ... 0.01 freq. 1297.17 E(vib) ... 0.01 freq. 1325.25 E(vib) ... 0.01 freq. 1331.53 E(vib) ... 0.01 freq. 1333.02 E(vib) ... 0.01 freq. 1340.07 E(vib) ... 0.01 freq. 1354.81 E(vib) ... 0.01 freq. 1357.69 E(vib) ... 0.01 freq. 1369.08 E(vib) ... 0.01 freq. 1379.63 E(vib) ... 0.01 freq. 1384.53 E(vib) ... 0.00 freq. 1389.07 E(vib) ... 0.00 freq. 1395.65 E(vib) ... 0.00 freq. 1399.31 E(vib) ... 0.00 freq. 1402.85 E(vib) ... 0.00 freq. 1412.21 E(vib) ... 0.00 freq. 1414.74 E(vib) ... 0.00 freq. 1434.30 E(vib) ... 0.00 freq. 1448.50 E(vib) ... 0.00 freq. 1450.04 E(vib) ... 0.00 freq. 1452.29 E(vib) ... 0.00 freq. 1456.45 E(vib) ... 0.00 freq. 1459.63 E(vib) ... 0.00 freq. 1461.35 E(vib) ... 0.00 freq. 1464.51 E(vib) ... 0.00 freq. 1469.96 E(vib) ... 0.00 freq. 1472.20 E(vib) ... 0.00 freq. 1474.22 E(vib) ... 0.00 freq. 1479.18 E(vib) ... 0.00 freq. 1481.85 E(vib) ... 0.00 freq. 1483.83 E(vib) ... 0.00 freq. 1488.55 E(vib) ... 0.00 freq. 1491.70 E(vib) ... 0.00 freq. 1500.38 E(vib) ... 0.00 freq. 1505.08 E(vib) ... 0.00 freq. 1749.24 E(vib) ... 0.00 freq. 3024.89 E(vib) ... 0.00 freq. 3049.41 E(vib) ... 0.00 freq. 3050.15 E(vib) ... 0.00 freq. 3055.64 E(vib) ... 0.00 freq. 3056.31 E(vib) ... 0.00 freq. 3063.57 E(vib) ... 0.00 freq. 3072.23 E(vib) ... 0.00 freq. 3076.23 E(vib) ... 0.00 freq. 3077.25 E(vib) ... 0.00 freq. 3086.13 E(vib) ... 0.00 freq. 3092.68 E(vib) ... 0.00 freq. 3097.04 E(vib) ... 0.00 freq. 3111.01 E(vib) ... 0.00 freq. 3114.78 E(vib) ... 0.00 freq. 3116.33 E(vib) ... 0.00 freq. 3130.30 E(vib) ... 0.00 freq. 3137.06 E(vib) ... 0.00 freq. 3138.28 E(vib) ... 0.00 freq. 3146.27 E(vib) ... 0.00 freq. 3148.41 E(vib) ... 0.00 freq. 3149.45 E(vib) ... 0.00 freq. 3153.90 E(vib) ... 0.00 freq. 3155.48 E(vib) ... 0.00 freq. 3165.65 E(vib) ... 0.00 freq. 3166.46 E(vib) ... 0.00 freq. 3168.06 E(vib) ... 0.00 freq. 3169.48 E(vib) ... 0.00 freq. 3173.40 E(vib) ... 0.00 freq. 3177.69 E(vib) ... 0.00 freq. 3184.59 E(vib) ... 0.00 freq. 3186.98 E(vib) ... 0.00 freq. 3206.15 E(vib) ... 0.00 freq. 3283.94 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 ... -780.77118071 Eh Zero point energy ... 0.49101138 Eh 308.11 kcal/mol Thermal vibrational correction ... 0.01662694 Eh 10.43 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 -780.26070985 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01945948 Eh 12.21 kcal/mol Non-thermal (ZPE) correction 0.49101138 Eh 308.11 kcal/mol ----------------------------------------------------------------------- Total correction 0.51047086 Eh 320.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26070985 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.25976564 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: 0.026416 0.006712 0.006128 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 ... 0.02750084 Eh 17.26 kcal/mol Rotational entropy ... 0.01599383 Eh 10.04 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06379079 Eh 40.03 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)= 0.01599383 Eh 10.04 kcal/mol| | sn= 2 | S(rot)= 0.01533937 Eh 9.63 kcal/mol| | sn= 3 | S(rot)= 0.01495654 Eh 9.39 kcal/mol| | sn= 4 | S(rot)= 0.01468492 Eh 9.21 kcal/mol| | sn= 5 | S(rot)= 0.01447423 Eh 9.08 kcal/mol| | sn= 6 | S(rot)= 0.01430209 Eh 8.97 kcal/mol| | sn= 7 | S(rot)= 0.01415654 Eh 8.88 kcal/mol| | sn= 8 | S(rot)= 0.01403046 Eh 8.80 kcal/mol| | sn= 9 | S(rot)= 0.01391925 Eh 8.73 kcal/mol| | sn=10 | S(rot)= 0.01381977 Eh 8.67 kcal/mol| | sn=11 | S(rot)= 0.01372978 Eh 8.62 kcal/mol| | sn=12 | S(rot)= 0.01364763 Eh 8.56 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01013628 Eh 6.36 kcal/mol| | Cinfv | S(rot)= 0.01079073 Eh 6.77 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.25976564 Eh Total entropy correction ... -0.06379079 Eh -40.03 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32355643 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44762428 Eh 280.89 kcal/mol Maximum memory used throughout the entire PROP-calculation: 367.7 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 tsopt_step1to3_image29.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 ... 1362.224 sec (= 22.704 min) Startup calculation ... 21.804 sec (= 0.363 min) 1.6 % SCF iterations ... 181.339 sec (= 3.022 min) 13.3 % Property integrals ... 373.670 sec (= 6.228 min) 27.4 % SCF Response ... 363.147 sec (= 6.052 min) 26.7 % Property calculations ... 328.009 sec (= 5.467 min) 24.1 % SCF Gradient evaluation ... 94.029 sec (= 1.567 min) 6.9 % Geometry relaxation ... 0.225 sec (= 0.004 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 40 minutes 25 seconds 602 msec