***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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 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., MC-PDFT, srDFT 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, approximate NEVPT4 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, Hyperfine gauge corrections, ICE-SOC+SSC 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, Property file 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, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax 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, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants 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, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, 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, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED 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, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis 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: 7.0.0 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:12:09 2026 * Host name: algochem-pc1 * Process ID: 68067 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,16} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- 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 H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 72 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 Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 116 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3291 0.781372 2. B(C 2,C 1) 1.4770 0.453912 3. B(C 3,C 2) 1.4979 0.420335 4. B(C 4,C 3) 1.3533 0.714904 5. B(C 5,C 4) 1.5026 0.413100 6. B(C 6,C 5) 1.4701 0.465456 7. B(C 7,C 6) 1.3279 0.784953 8. B(C 8,C 5) 1.4975 0.420987 9. B(C 9,C 8) 1.4876 0.436551 10. B(C 9,C 2) 1.5123 0.398687 11. B(H 10,C 0) 1.1049 0.340974 12. B(H 11,C 0) 1.0845 0.367421 13. B(H 12,C 1) 1.0840 0.368128 14. B(H 13,C 2) 1.1163 0.326908 15. B(H 14,C 3) 1.0811 0.372109 16. B(H 15,C 4) 1.0659 0.393434 17. B(H 16,C 5) 1.1325 0.308084 18. B(H 17,C 6) 1.0847 0.367210 19. B(H 18,C 7) 1.1028 0.343600 20. B(H 19,C 7) 1.0857 0.365827 21. B(H 20,C 8) 1.1251 0.316563 22. B(H 21,C 8) 1.1260 0.315523 23. B(H 22,C 9) 1.1227 0.319340 24. B(H 23,C 9) 1.1049 0.340957 25. A(C 1,C 0,H 10) 122.1939 0.363681 26. A(H 10,C 0,H 11) 114.1962 0.289272 27. A(C 1,C 0,H 11) 123.6099 0.368365 28. A(C 0,C 1,H 12) 117.1581 0.368486 29. A(C 2,C 1,H 12) 118.5463 0.336156 30. A(C 0,C 1,C 2) 124.2956 0.427837 31. A(C 9,C 2,H 13) 112.3766 0.322639 32. A(C 3,C 2,C 9) 104.6395 0.374953 33. A(C 1,C 2,H 13) 105.7995 0.329601 34. A(C 3,C 2,H 13) 110.8281 0.325452 35. A(C 1,C 2,C 9) 111.2453 0.379971 36. A(C 1,C 2,C 3) 112.0994 0.383474 37. A(C 4,C 3,H 14) 122.0843 0.363586 38. A(C 2,C 3,C 4) 114.4067 0.415360 39. A(C 2,C 3,H 14) 123.5091 0.332486 40. A(C 5,C 4,H 15) 124.2700 0.334609 41. A(C 3,C 4,H 15) 121.6201 0.367072 42. A(C 3,C 4,C 5) 114.1099 0.414081 43. A(C 4,C 5,C 8) 110.2966 0.377362 44. A(C 8,C 5,H 16) 111.0512 0.322381 45. A(C 6,C 5,H 16) 105.0236 0.327747 46. A(C 4,C 5,H 16) 106.3917 0.321385 47. A(C 4,C 5,C 6) 112.1207 0.383991 48. A(C 6,C 5,C 8) 111.7193 0.385256 49. A(C 7,C 6,H 17) 117.1455 0.368618 50. A(C 5,C 6,H 17) 117.8886 0.337424 51. A(C 5,C 6,C 7) 124.9659 0.430121 52. A(C 6,C 7,H 19) 123.5289 0.368379 53. A(C 6,C 7,H 18) 122.2315 0.364443 54. A(H 18,C 7,H 19) 114.2396 0.289422 55. A(C 5,C 8,C 9) 110.9773 0.380988 56. A(H 20,C 8,H 21) 107.3279 0.279261 57. A(C 9,C 8,H 21) 110.9005 0.325581 58. A(C 5,C 8,H 21) 106.4050 0.323645 59. A(C 9,C 8,H 20) 112.7326 0.325757 60. A(C 5,C 8,H 20) 108.2175 0.323820 61. A(C 2,C 9,C 8) 111.1326 0.377414 62. A(H 22,C 9,H 23) 111.7354 0.283012 63. A(C 8,C 9,H 23) 114.2324 0.329769 64. A(C 2,C 9,H 23) 106.3742 0.324875 65. A(C 8,C 9,H 22) 107.8254 0.326226 66. A(C 2,C 9,H 22) 105.1942 0.321404 67. D(H 12,C 1,C 0,H 10) -0.0003 0.043900 68. D(C 2,C 1,C 0,H 11) -0.0059 0.043900 69. D(C 2,C 1,C 0,H 10) 179.9995 0.043900 70. D(H 12,C 1,C 0,H 11) 179.9943 0.043900 71. D(C 3,C 2,C 1,C 0) 116.7665 0.015192 72. D(C 9,C 2,C 1,C 0) -0.0113 0.015192 73. D(H 13,C 2,C 1,C 0) -122.3213 0.015192 74. D(C 9,C 2,C 1,H 12) 179.9885 0.015192 75. D(C 3,C 2,C 1,H 12) -63.2337 0.015192 76. D(H 14,C 3,C 2,C 9) 122.7832 0.013064 77. D(H 14,C 3,C 2,C 1) 2.1005 0.013064 78. D(C 4,C 3,C 2,C 1) -177.8997 0.013064 79. D(C 4,C 3,C 2,C 9) -57.2170 0.013064 80. D(C 4,C 3,C 2,H 13) 64.1388 0.013064 81. D(C 5,C 4,C 3,C 2) -0.0040 0.036127 82. D(H 15,C 4,C 3,H 14) -0.0043 0.036127 83. D(H 15,C 4,C 3,C 2) 179.9959 0.036127 84. D(C 5,C 4,C 3,H 14) 179.9959 0.036127 85. D(C 8,C 5,C 4,H 15) -126.2169 0.012632 86. D(C 8,C 5,C 4,C 3) 53.7829 0.012632 87. D(C 6,C 5,C 4,H 15) -1.0302 0.012632 88. D(H 16,C 5,C 4,C 3) -66.7477 0.012632 89. D(C 6,C 5,C 4,C 3) 178.9696 0.012632 90. D(H 17,C 6,C 5,C 8) 179.9608 0.015972 91. D(H 17,C 6,C 5,C 4) 55.5605 0.015972 92. D(C 7,C 6,C 5,H 16) 120.4412 0.015972 93. D(C 7,C 6,C 5,C 8) -0.0393 0.015972 94. D(C 7,C 6,C 5,C 4) -124.4396 0.015972 95. D(H 19,C 7,C 6,C 5) -0.0166 0.044345 96. D(H 18,C 7,C 6,H 17) -0.0015 0.044345 97. D(H 18,C 7,C 6,C 5) 179.9986 0.044345 98. D(H 19,C 7,C 6,H 17) 179.9832 0.044345 99. D(H 20,C 8,C 5,H 16) -51.5173 0.014021 100. D(H 20,C 8,C 5,C 6) 65.3738 0.014021 101. D(H 20,C 8,C 5,C 4) -169.2114 0.014021 102. D(C 9,C 8,C 5,H 16) 72.6691 0.014021 103. D(C 9,C 8,C 5,C 6) -170.4398 0.014021 104. D(C 9,C 8,C 5,C 4) -45.0250 0.014021 105. D(H 22,C 9,C 8,H 21) -15.4010 0.015060 106. D(H 22,C 9,C 8,H 20) -135.7765 0.015060 107. D(H 22,C 9,C 8,C 5) 102.6457 0.015060 108. D(C 2,C 9,C 8,H 20) 109.4239 0.015060 109. D(C 2,C 9,C 8,C 5) -12.1539 0.015060 110. D(H 22,C 9,C 2,H 13) -173.9575 0.012614 111. D(H 22,C 9,C 2,C 3) -53.6286 0.012614 112. D(C 2,C 9,C 8,H 21) -130.2005 0.015060 113. D(H 22,C 9,C 2,C 1) 67.6198 0.012614 114. D(C 8,C 9,C 2,H 13) -57.5309 0.012614 115. D(C 8,C 9,C 2,C 3) 62.7979 0.012614 116. D(C 8,C 9,C 2,C 1) -175.9537 0.012614 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 116 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.475059 0.778258 0.040390 C -2.624175 0.277714 -0.849571 C -1.170742 0.140427 -0.625637 C -0.730350 -1.291140 -0.644807 C 0.587941 -1.473999 -0.399519 C 1.349298 -0.201580 -0.156286 C 2.769544 -0.452182 0.129045 C 3.413697 -0.032949 1.211903 C 0.697362 0.593867 0.932142 C -0.777661 0.642911 0.745501 H -4.557367 0.864992 -0.164046 H -3.177892 1.134624 1.020636 H -3.035145 -0.047834 -1.798346 H -0.680944 0.717409 -1.446227 H -1.398851 -2.118694 -0.837091 H 1.024144 -2.446458 -0.385572 H 1.342517 0.367085 -1.135600 H 3.339871 -1.022296 -0.596367 H 4.482220 -0.247272 1.380489 H 2.944780 0.544688 2.002604 H 1.167459 1.615856 0.950737 H 0.962986 0.084873 1.900741 H -1.239780 -0.081563 1.468023 H -1.213854 1.653260 0.843822 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.566910 1.470694 0.076326 1 C 6.0000 0 12.011 -4.958972 0.524803 -1.605457 2 C 6.0000 0 12.011 -2.212382 0.265369 -1.182283 3 C 6.0000 0 12.011 -1.380161 -2.439901 -1.218509 4 C 6.0000 0 12.011 1.111047 -2.785454 -0.754981 5 C 6.0000 0 12.011 2.549804 -0.380931 -0.295338 6 C 6.0000 0 12.011 5.233680 -0.854500 0.243860 7 C 6.0000 0 12.011 6.450952 -0.062265 2.290165 8 C 6.0000 0 12.011 1.317823 1.122246 1.761493 9 C 6.0000 0 12.011 -1.469566 1.214926 1.408793 10 H 1.0000 0 1.008 -8.612176 1.634598 -0.310002 11 H 1.0000 0 1.008 -6.005346 2.144129 1.928723 12 H 1.0000 0 1.008 -5.735593 -0.090393 -3.398381 13 H 1.0000 0 1.008 -1.286798 1.355707 -2.732973 14 H 1.0000 0 1.008 -2.643445 -4.003751 -1.581873 15 H 1.0000 0 1.008 1.935352 -4.623136 -0.728625 16 H 1.0000 0 1.008 2.536989 0.693690 -2.145973 17 H 1.0000 0 1.008 6.311442 -1.931859 -1.126970 18 H 1.0000 0 1.008 8.470168 -0.467276 2.608746 19 H 1.0000 0 1.008 5.564828 1.029311 3.784373 20 H 1.0000 0 1.008 2.206178 3.053525 1.796633 21 H 1.0000 0 1.008 1.819780 0.160387 3.591880 22 H 1.0000 0 1.008 -2.342845 -0.154132 2.774161 23 H 1.0000 0 1.008 -2.293852 3.124209 1.594592 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.329126953648 0.00000000 0.00000000 C 2 1 0 1.476977197594 124.29562182 0.00000000 C 3 2 1 1.497897419069 112.09942291 116.76653873 C 4 3 2 1.353327298737 114.40666605 182.10032687 C 5 4 3 1.502623334472 114.10994367 0.00000000 C 6 5 4 1.470140756010 112.12073047 178.96961818 C 7 6 5 1.327882089593 124.96587189 235.56036569 C 6 5 4 1.497475204833 110.29655880 53.78293636 C 9 6 5 1.487593031493 110.97726423 314.97503702 H 1 2 3 1.104856312701 122.19386316 179.99950605 H 1 2 3 1.084521632961 123.60989361 0.00000000 H 2 1 3 1.083998082023 117.15809408 180.00019217 H 3 2 1 1.116323545048 105.79953116 237.67866244 H 4 3 2 1.081070000774 123.50905461 2.10048693 H 5 4 3 1.065900597007 121.62006630 179.99585255 H 6 5 4 1.132467118632 106.39169912 293.25227491 H 7 6 5 1.084677569450 117.88859678 55.56050518 H 8 7 6 1.102767876416 122.23147720 179.99864596 H 8 7 6 1.085705175478 123.52888247 0.00000000 H 9 6 5 1.125077099383 108.21754822 190.78860910 H 9 6 5 1.125972923392 106.40503267 75.71631820 H 10 9 6 1.122699687058 107.82540054 102.64565093 H 10 9 6 1.104869428526 114.23240016 227.48745626 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.511685939607 0.00000000 0.00000000 C 2 1 0 2.791082409500 124.29562182 0.00000000 C 3 2 1 2.830615898748 112.09942291 116.76653873 C 4 3 2 2.557417964172 114.40666605 182.10032687 C 5 4 3 2.839546584591 114.10994367 0.00000000 C 6 5 4 2.778163407174 112.12073047 178.96961818 C 7 6 5 2.509333487470 124.96587189 235.56036569 C 6 5 4 2.829818029472 110.29655880 53.78293636 C 9 6 5 2.811143428251 110.97726423 314.97503702 H 1 2 3 2.087875848340 122.19386316 179.99950605 H 1 2 3 2.049448872610 123.60989361 0.00000000 H 2 1 3 2.048459504719 117.15809408 180.00019217 H 3 2 1 2.109545776988 105.79953116 237.67866244 H 4 3 2 2.042926233060 123.50905461 2.10048693 H 5 4 3 2.014260214326 121.62006630 179.99585255 H 6 5 4 2.140052709885 106.39169912 293.25227491 H 7 6 5 2.049743549869 117.88859678 55.56050518 H 8 7 6 2.083929275711 122.23147720 179.99864596 H 8 7 6 2.051685443834 123.52888247 0.00000000 H 9 6 5 2.126087597379 108.21754822 190.78860910 H 9 6 5 2.127780459422 106.40503267 75.71631820 H 10 9 6 2.121594939179 107.82540054 102.64565093 H 10 9 6 2.087900633656 114.23240016 227.48745626 --------------------- 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 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- 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 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4793 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12157 la=0 lb=0: 1580 shell pairs la=1 lb=0: 1800 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 520 shell pairs la=2 lb=1: 303 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.42 MB left = 4086.58 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 513.570580628458 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.026e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104337 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4347 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.3 MB ************************************************************ * Program running with 10 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 .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 513.5705806285 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off 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 .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.989350339 EX = -55.284148618 EC = -2.438379632 EX+EC = -57.722528250 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 (orca.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 12.3 MB ************************************************************ * Program running with 10 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 -388.3502376808205554 0.00e+00 9.51e-03 6.19e-02 1.31e-01 0.700 0.2 2 -388.4634484928711800 -1.13e-01 6.92e-03 3.78e-02 6.68e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.5050004890015316 -4.16e-02 2.86e-03 1.23e-02 2.26e-02 0.700 0.2 4 -388.5290562181463656 -2.41e-02 4.75e-03 2.47e-02 8.22e-03 0.000 0.4 5 -388.5826182747936173 -5.36e-02 1.10e-03 5.41e-03 5.80e-03 0.000 0.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5830810338169385 -4.63e-04 4.15e-04 2.65e-03 1.11e-03 0.3 *** Restarting incremental Fock matrix formation *** 7 -388.5831114181008843 -3.04e-05 2.91e-04 2.16e-03 2.49e-04 0.2 8 -388.5831100392147164 1.38e-06 9.60e-05 1.05e-03 5.84e-04 0.2 9 -388.5831142418848003 -4.20e-06 1.22e-04 8.38e-04 2.27e-04 0.2 10 -388.5831139486443817 2.93e-07 5.11e-05 2.98e-04 1.22e-04 0.2 11 -388.5831150525081057 -1.10e-06 2.07e-05 1.37e-04 1.38e-05 0.2 12 -388.5831150469842896 5.52e-09 8.56e-06 4.44e-05 1.79e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.58311506513974 Eh -10573.88413 eV Components: Nuclear Repulsion : 513.57058062845761 Eh 13974.96597 eV Electronic Energy : -902.15369569359734 Eh -24548.85010 eV One Electron Energy: -1541.09497664704577 Eh -41935.32627 eV Two Electron Energy: 638.94128095344843 Eh 17386.47617 eV Virial components: Potential Energy : -773.12706851678729 Eh -21037.85708 eV Kinetic Energy : 384.54395345164755 Eh 10463.97295 eV Virial Ratio : 2.01050377096620 DFT components: N(Alpha) : 36.999955637068 electrons N(Beta) : 36.999955637068 electrons N(Total) : 73.999911274135 electrons E(X) : -56.462206379240 Eh E(C) : -2.445944354202 Eh E(XC) : -58.908150733443 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5238e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4385e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.5638e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1074e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7914e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4162e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.903894 -269.4987 1 2.0000 -9.903153 -269.4785 2 2.0000 -9.892865 -269.1985 3 2.0000 -9.892684 -269.1936 4 2.0000 -9.892123 -269.1783 5 2.0000 -9.891603 -269.1642 6 2.0000 -9.890719 -269.1402 7 2.0000 -9.890336 -269.1297 8 2.0000 -9.884693 -268.9762 9 2.0000 -9.883539 -268.9448 10 2.0000 -0.786359 -21.3979 11 2.0000 -0.728242 -19.8165 12 2.0000 -0.680534 -18.5183 13 2.0000 -0.666421 -18.1342 14 2.0000 -0.627367 -17.0715 15 2.0000 -0.572285 -15.5727 16 2.0000 -0.544754 -14.8235 17 2.0000 -0.494308 -13.4508 18 2.0000 -0.492360 -13.3978 19 2.0000 -0.449831 -12.2405 20 2.0000 -0.447135 -12.1672 21 2.0000 -0.436102 -11.8669 22 2.0000 -0.404011 -10.9937 23 2.0000 -0.398102 -10.8329 24 2.0000 -0.374650 -10.1947 25 2.0000 -0.366777 -9.9805 26 2.0000 -0.352654 -9.5962 27 2.0000 -0.346677 -9.4336 28 2.0000 -0.333336 -9.0705 29 2.0000 -0.317383 -8.6364 30 2.0000 -0.302116 -8.2210 31 2.0000 -0.286516 -7.7965 32 2.0000 -0.271662 -7.3923 33 2.0000 -0.267545 -7.2803 34 2.0000 -0.231555 -6.3009 35 2.0000 -0.225246 -6.1292 36 2.0000 -0.215553 -5.8655 37 0.0000 -0.026731 -0.7274 38 0.0000 -0.017948 -0.4884 39 0.0000 -0.013301 -0.3619 40 0.0000 0.039016 1.0617 41 0.0000 0.049114 1.3365 42 0.0000 0.062384 1.6976 43 0.0000 0.066247 1.8027 44 0.0000 0.071638 1.9494 45 0.0000 0.083952 2.2845 46 0.0000 0.089427 2.4334 47 0.0000 0.115037 3.1303 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.044365 1 C : -0.041302 2 C : -0.005165 3 C : -0.050909 4 C : -0.043390 5 C : -0.003702 6 C : -0.043601 7 C : -0.044738 8 C : 0.052207 9 C : 0.037015 10 H : 0.017379 11 H : 0.023691 12 H : -0.005161 13 H : 0.028717 14 H : -0.007787 15 H : -0.016348 16 H : 0.035072 17 H : -0.006597 18 H : 0.017182 19 H : 0.021486 20 H : 0.020854 21 H : 0.020324 22 H : 0.018207 23 H : 0.020932 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.123561 s : 3.123561 pz : 0.960378 p : 2.896979 px : 0.922871 py : 1.013730 dz2 : 0.007507 d : 0.023824 dxz : 0.005546 dyz : 0.003276 dx2y2 : 0.004689 dxy : 0.002805 1 C s : 3.157289 s : 3.157289 pz : 0.921486 p : 2.849750 px : 0.965716 py : 0.962547 dz2 : 0.007882 d : 0.034263 dxz : 0.010096 dyz : 0.003315 dx2y2 : 0.006351 dxy : 0.006619 2 C s : 2.970017 s : 2.970017 pz : 1.033214 p : 2.990654 px : 0.972737 py : 0.984703 dz2 : 0.008849 d : 0.044494 dxz : 0.008350 dyz : 0.009182 dx2y2 : 0.009815 dxy : 0.008298 3 C s : 3.234584 s : 3.234584 pz : 0.992772 p : 2.784392 px : 0.910739 py : 0.880881 dz2 : 0.002489 d : 0.031934 dxz : 0.004894 dyz : 0.003939 dx2y2 : 0.009323 dxy : 0.011288 4 C s : 3.227943 s : 3.227943 pz : 0.998125 p : 2.783964 px : 0.940116 py : 0.845723 dz2 : 0.002524 d : 0.031483 dxz : 0.005546 dyz : 0.002911 dx2y2 : 0.009874 dxy : 0.010627 5 C s : 2.933320 s : 2.933320 pz : 1.047508 p : 3.025146 px : 0.977888 py : 0.999750 dz2 : 0.009188 d : 0.045236 dxz : 0.007205 dyz : 0.009365 dx2y2 : 0.010037 dxy : 0.009442 6 C s : 3.160301 s : 3.160301 pz : 0.945080 p : 2.848706 px : 0.952150 py : 0.951477 dz2 : 0.007062 d : 0.034594 dxz : 0.010472 dyz : 0.005500 dx2y2 : 0.005036 dxy : 0.006523 7 C s : 3.121519 s : 3.121519 pz : 0.989909 p : 2.899355 px : 0.915933 py : 0.993513 dz2 : 0.006223 d : 0.023864 dxz : 0.006370 dyz : 0.004804 dx2y2 : 0.003851 dxy : 0.002616 8 C s : 2.935926 s : 2.935926 pz : 1.008427 p : 2.977436 px : 0.998908 py : 0.970101 dz2 : 0.007340 d : 0.034431 dxz : 0.006865 dyz : 0.005324 dx2y2 : 0.007379 dxy : 0.007524 9 C s : 2.938542 s : 2.938542 pz : 0.991684 p : 2.989692 px : 1.035011 py : 0.962996 dz2 : 0.007182 d : 0.034751 dxz : 0.007360 dyz : 0.005812 dx2y2 : 0.007434 dxy : 0.006962 10 H s : 0.959612 s : 0.959612 pz : 0.004826 p : 0.023009 px : 0.013291 py : 0.004892 11 H s : 0.951408 s : 0.951408 pz : 0.012480 p : 0.024902 px : 0.006169 py : 0.006253 12 H s : 0.981844 s : 0.981844 pz : 0.012068 p : 0.023317 px : 0.005387 py : 0.005863 13 H s : 0.949332 s : 0.949332 pz : 0.008883 p : 0.021951 px : 0.006563 py : 0.006505 14 H s : 0.984343 s : 0.984343 pz : 0.005693 p : 0.023444 px : 0.008080 py : 0.009671 15 H s : 0.992186 s : 0.992186 pz : 0.005696 p : 0.024162 px : 0.005900 py : 0.012565 16 H s : 0.943123 s : 0.943123 pz : 0.010584 p : 0.021806 px : 0.004781 py : 0.006441 17 H s : 0.983320 s : 0.983320 pz : 0.008837 p : 0.023277 px : 0.006909 py : 0.007532 18 H s : 0.959689 s : 0.959689 pz : 0.004650 p : 0.023129 px : 0.013228 py : 0.005251 19 H s : 0.953653 s : 0.953653 pz : 0.009606 p : 0.024861 px : 0.007363 py : 0.007892 20 H s : 0.957931 s : 0.957931 pz : 0.004413 p : 0.021215 px : 0.005505 py : 0.011298 21 H s : 0.957873 s : 0.957873 pz : 0.010689 p : 0.021803 px : 0.004943 py : 0.006171 22 H s : 0.960275 s : 0.960275 pz : 0.007833 p : 0.021518 px : 0.005819 py : 0.007866 23 H s : 0.956634 s : 0.956634 pz : 0.004745 p : 0.022434 px : 0.005955 py : 0.011735 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.071616 1 C : -0.024445 2 C : -0.050316 3 C : -0.021708 4 C : -0.025233 5 C : -0.051891 6 C : -0.024547 7 C : -0.074150 8 C : -0.037541 9 C : -0.033138 10 H : 0.025819 11 H : 0.020288 12 H : 0.025078 13 H : 0.044498 14 H : 0.023682 15 H : 0.019966 16 H : 0.051192 17 H : 0.025003 18 H : 0.025722 19 H : 0.019685 20 H : 0.033174 21 H : 0.034951 22 H : 0.036835 23 H : 0.028692 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.886345 s : 2.886345 pz : 1.056729 p : 3.117671 px : 1.046999 py : 1.013942 dz2 : 0.020890 d : 0.067600 dxz : 0.017267 dyz : 0.008911 dx2y2 : 0.013253 dxy : 0.007278 1 C s : 2.868850 s : 2.868850 pz : 1.051895 p : 3.063514 px : 1.044939 py : 0.966680 dz2 : 0.022030 d : 0.092081 dxz : 0.028250 dyz : 0.008695 dx2y2 : 0.017291 dxy : 0.015814 2 C s : 2.825324 s : 2.825324 pz : 1.035642 p : 3.112835 px : 1.039744 py : 1.037449 dz2 : 0.023748 d : 0.112157 dxz : 0.020044 dyz : 0.021810 dx2y2 : 0.028067 dxy : 0.018488 3 C s : 2.878330 s : 2.878330 pz : 0.974554 p : 3.057430 px : 1.069818 py : 1.013058 dz2 : 0.006171 d : 0.085948 dxz : 0.010780 dyz : 0.007801 dx2y2 : 0.028875 dxy : 0.032322 4 C s : 2.873887 s : 2.873887 pz : 0.982945 p : 3.066138 px : 1.063902 py : 1.019291 dz2 : 0.006076 d : 0.085208 dxz : 0.012412 dyz : 0.005463 dx2y2 : 0.029669 dxy : 0.031588 5 C s : 2.824141 s : 2.824141 pz : 1.035723 p : 3.113549 px : 1.036237 py : 1.041589 dz2 : 0.022607 d : 0.114200 dxz : 0.016632 dyz : 0.024939 dx2y2 : 0.025359 dxy : 0.024663 6 C s : 2.866989 s : 2.866989 pz : 1.057209 p : 3.064262 px : 1.031332 py : 0.975721 dz2 : 0.019194 d : 0.093296 dxz : 0.029403 dyz : 0.014208 dx2y2 : 0.014798 dxy : 0.015693 7 C s : 2.885244 s : 2.885244 pz : 1.058440 p : 3.121178 px : 1.041364 py : 1.021374 dz2 : 0.017050 d : 0.067728 dxz : 0.019459 dyz : 0.012906 dx2y2 : 0.011363 dxy : 0.006950 8 C s : 2.837214 s : 2.837214 pz : 1.039809 p : 3.109103 px : 1.028633 py : 1.040662 dz2 : 0.019860 d : 0.091224 dxz : 0.017338 dyz : 0.014901 dx2y2 : 0.021158 dxy : 0.017966 9 C s : 2.837350 s : 2.837350 pz : 1.022884 p : 3.104632 px : 1.034414 py : 1.047334 dz2 : 0.020144 d : 0.091156 dxz : 0.017528 dyz : 0.015403 dx2y2 : 0.021243 dxy : 0.016837 10 H s : 0.908297 s : 0.908297 pz : 0.012819 p : 0.065883 px : 0.039049 py : 0.014015 11 H s : 0.906950 s : 0.906950 pz : 0.037767 p : 0.072762 px : 0.016231 py : 0.018764 12 H s : 0.905303 s : 0.905303 pz : 0.034817 p : 0.069619 px : 0.017770 py : 0.017032 13 H s : 0.888548 s : 0.888548 pz : 0.027307 p : 0.066955 px : 0.019645 py : 0.020002 14 H s : 0.903853 s : 0.903853 pz : 0.017147 p : 0.072465 px : 0.023772 py : 0.031546 15 H s : 0.904669 s : 0.904669 pz : 0.017462 p : 0.075365 px : 0.018025 py : 0.039878 16 H s : 0.884176 s : 0.884176 pz : 0.031906 p : 0.064632 px : 0.013474 py : 0.019251 17 H s : 0.905663 s : 0.905663 pz : 0.025220 p : 0.069334 px : 0.021850 py : 0.022264 18 H s : 0.908025 s : 0.908025 pz : 0.012353 p : 0.066253 px : 0.039012 py : 0.014888 19 H s : 0.907823 s : 0.907823 pz : 0.028449 p : 0.072493 px : 0.020185 py : 0.023858 20 H s : 0.903685 s : 0.903685 pz : 0.012181 p : 0.063140 px : 0.016741 py : 0.034219 21 H s : 0.901385 s : 0.901385 pz : 0.032373 p : 0.063664 px : 0.013691 py : 0.017600 22 H s : 0.898980 s : 0.898980 pz : 0.023363 p : 0.064185 px : 0.016977 py : 0.023845 23 H s : 0.903362 s : 0.903362 pz : 0.013811 p : 0.067946 px : 0.017654 py : 0.036482 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0444 6.0000 -0.0444 3.9736 3.9736 -0.0000 1 C 6.0413 6.0000 -0.0413 4.0346 4.0346 -0.0000 2 C 6.0052 6.0000 -0.0052 4.0475 4.0475 -0.0000 3 C 6.0509 6.0000 -0.0509 3.8903 3.8903 0.0000 4 C 6.0434 6.0000 -0.0434 3.8797 3.8797 0.0000 5 C 6.0037 6.0000 -0.0037 4.0519 4.0519 -0.0000 6 C 6.0436 6.0000 -0.0436 4.0411 4.0411 -0.0000 7 C 6.0447 6.0000 -0.0447 3.9675 3.9675 -0.0000 8 C 5.9478 6.0000 0.0522 4.1259 4.1259 -0.0000 9 C 5.9630 6.0000 0.0370 4.1294 4.1294 -0.0000 10 H 0.9826 1.0000 0.0174 0.9710 0.9710 -0.0000 11 H 0.9763 1.0000 0.0237 0.9906 0.9906 -0.0000 12 H 1.0052 1.0000 -0.0052 0.9808 0.9808 -0.0000 13 H 0.9713 1.0000 0.0287 0.9757 0.9757 -0.0000 14 H 1.0078 1.0000 -0.0078 0.9923 0.9923 -0.0000 15 H 1.0163 1.0000 -0.0163 0.9926 0.9926 0.0000 16 H 0.9649 1.0000 0.0351 0.9713 0.9713 -0.0000 17 H 1.0066 1.0000 -0.0066 0.9809 0.9809 -0.0000 18 H 0.9828 1.0000 0.0172 0.9712 0.9712 -0.0000 19 H 0.9785 1.0000 0.0215 0.9903 0.9903 -0.0000 20 H 0.9791 1.0000 0.0209 0.9756 0.9756 0.0000 21 H 0.9797 1.0000 0.0203 0.9833 0.9833 -0.0000 22 H 0.9818 1.0000 0.0182 0.9865 0.9865 -0.0000 23 H 0.9791 1.0000 0.0209 0.9784 0.9784 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0137 B( 0-C , 10-H ) : 0.9388 B( 0-C , 11-H ) : 0.9277 B( 1-C , 2-C ) : 0.9912 B( 1-C , 12-H ) : 0.9569 B( 2-C , 3-C ) : 0.9924 B( 2-C , 9-C ) : 1.1384 B( 2-C , 13-H ) : 0.8443 B( 3-C , 4-C ) : 1.8153 B( 3-C , 14-H ) : 0.9955 B( 4-C , 5-C ) : 1.0101 B( 4-C , 15-H ) : 1.0032 B( 5-C , 6-C ) : 0.9924 B( 5-C , 8-C ) : 1.1338 B( 5-C , 16-H ) : 0.8199 B( 6-C , 7-C ) : 2.0091 B( 6-C , 17-H ) : 0.9564 B( 7-C , 18-H ) : 0.9382 B( 7-C , 19-H ) : 0.9282 B( 8-C , 9-C ) : 1.1083 B( 8-C , 20-H ) : 0.8993 B( 8-C , 21-H ) : 0.8935 B( 9-C , 22-H ) : 0.8802 B( 9-C , 23-H ) : 0.8988 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.704 sec Sum of individual times .... 3.508 sec ( 94.7%) SCF preparation .... 0.532 sec ( 14.4%) Fock matrix formation .... 2.634 sec ( 71.1%) Startup .... 0.006 sec ( 0.2% of F) Split-RI-J .... 1.006 sec ( 38.2% of F) XC integration .... 1.682 sec ( 63.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.439 sec ( 26.1% of XC) Density eval. .... 0.322 sec ( 19.2% of XC) XC-Functional eval. .... 0.062 sec ( 3.7% of XC) XC-Potential eval. .... 0.418 sec ( 24.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.034 sec ( 0.9%) Total Energy calculation .... 0.017 sec ( 0.5%) Population analysis .... 0.017 sec ( 0.5%) Orbital Transformation .... 0.021 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.183 sec ( 4.9%) SOSCF solution .... 0.071 sec ( 1.9%) Finished LeanSCF after 3.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025477732 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.608592796660 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.2 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000507310 0.000184360 0.000058345 2 C : -0.000456023 0.000088158 -0.000209286 3 C : -0.000182888 0.000048273 -0.000173025 4 C : -0.000121745 -0.000411729 -0.000219257 5 C : 0.000080899 -0.000445838 -0.000187016 6 C : 0.000234184 -0.000007447 -0.000099766 7 C : 0.000506159 -0.000051964 -0.000033255 8 C : 0.000487616 0.000059748 0.000224142 9 C : 0.000149357 0.000240537 0.000281606 10 C : -0.000179786 0.000222509 0.000246033 11 H : -0.000100594 0.000021049 0.000002373 12 H : -0.000135326 0.000043771 0.000027906 13 H : -0.000108349 0.000013155 -0.000071015 14 H : -0.000055580 0.000035921 -0.000094762 15 H : -0.000037560 -0.000157678 -0.000053470 16 H : 0.000014974 -0.000167209 -0.000041132 17 H : 0.000089341 0.000008794 -0.000067966 18 H : 0.000124050 -0.000024907 -0.000025131 19 H : 0.000095003 -0.000003484 0.000035323 20 H : 0.000123847 0.000014643 0.000067745 21 H : 0.000032759 0.000124323 0.000065730 22 H : 0.000027305 0.000036719 0.000107566 23 H : -0.000042218 0.000018324 0.000093307 24 H : -0.000038114 0.000109972 0.000065004 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0015015755 RMS gradient ... 0.0001769624 MAX gradient ... 0.0005073102 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.025914475 -0.004914335 -0.003059104 2 C : 0.007714740 -0.002702749 0.000089125 3 C : 0.017434726 0.010997769 0.005158070 4 C : -0.025498334 -0.000900195 0.009419548 5 C : 0.025735685 -0.018830765 0.007037657 6 C : -0.017337943 0.013111599 0.019313023 7 C : -0.011349564 0.001648209 -0.000511001 8 C : -0.022448283 -0.001084950 -0.012655613 9 C : -0.017341875 -0.016352471 -0.020017167 10 C : 0.016443971 -0.003300660 -0.007981473 11 H : -0.002079023 0.001335064 0.002224285 12 H : -0.003684036 -0.002880826 -0.009138332 13 H : 0.001806525 0.005869130 0.013966038 14 H : -0.005514871 0.000109732 -0.001980427 15 H : 0.011338223 0.008544480 0.002370824 16 H : -0.014205940 0.021250081 -0.002491224 17 H : 0.003403598 0.000567408 -0.007540851 18 H : -0.004636683 0.007930924 0.011476684 19 H : 0.000405784 0.001257288 0.002533596 20 H : 0.004862132 -0.005378738 -0.006441522 21 H : 0.004460049 0.007480759 -0.001998515 22 H : 0.003567570 -0.008420126 0.006922239 23 H : 0.003293763 -0.013292760 0.002866166 24 H : -0.002284690 -0.002043869 -0.009562025 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001525931 0.0000324446 0.0002325931 Norm of the Cartesian gradient ... 0.0901741794 RMS gradient ... 0.0106271290 MAX gradient ... 0.0259144751 ------- TIMINGS ------- Total SCF gradient time .... 1.300 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.052 sec ( 4.0%) RI-J Coulomb gradient .... 0.230 sec ( 17.7%) XC gradient .... 0.941 sec ( 72.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.608592797 Eh Current gradient norm .... 0.090174179 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.941520556 Lowest eigenvalues of augmented Hessian: -0.032459370 0.015198418 0.015633645 0.015994621 0.019746998 Length of the computed step .... 0.357884434 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014192 iter: 5 x= -0.014141 g= 12.172233 f(x)= 0.183543 iter: 10 x= -0.065578 g= 0.783032 f(x)= 0.000003 The output lambda is .... -0.065578 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0278543007 Transforming coordinates: Iter 0: RMS(Cart)= 0.1417754577 RMS(Int)= 1.3031398930 Iter 5: RMS(Cart)= 0.0000001015 RMS(Int)= 0.0000000569 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0100774792 0.0001000000 NO MAX gradient 0.0361025826 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0755320566 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0400 Max(Angles) 3.19 Max(Dihed) 4.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3291 -0.022012 0.0138 1.3429 2. B(C 2,C 1) 1.4770 -0.030126 0.0307 1.5077 3. B(C 3,C 2) 1.4979 -0.015120 0.0165 1.5144 4. B(C 4,C 3) 1.3533 -0.009142 0.0050 1.3584 5. B(C 5,C 4) 1.5026 -0.012635 0.0123 1.5150 6. B(C 6,C 5) 1.4701 -0.033872 0.0338 1.5039 7. B(C 7,C 6) 1.3279 -0.023486 0.0146 1.3425 8. B(C 8,C 5) 1.4975 -0.031569 0.0351 1.5326 9. B(C 9,C 8) 1.4876 -0.036103 0.0400 1.5276 10. B(C 9,C 2) 1.5123 -0.025373 0.0294 1.5417 11. B(H 10,C 0) 1.1049 0.001730 -0.0023 1.1026 12. B(H 11,C 0) 1.0845 -0.010216 0.0125 1.0970 13. B(H 12,C 1) 1.0840 -0.014671 0.0179 1.1019 14. B(H 13,C 2) 1.1163 -0.000907 0.0012 1.1175 15. B(H 14,C 3) 1.0811 -0.013973 0.0169 1.0980 16. B(H 15,C 4) 1.0659 -0.025232 0.0291 1.0950 17. B(H 16,C 5) 1.1325 0.006784 -0.0096 1.1229 18. B(H 17,C 6) 1.0847 -0.014281 0.0175 1.1021 19. B(H 18,C 7) 1.1028 0.000536 -0.0007 1.1021 20. B(H 19,C 7) 1.0857 -0.009654 0.0118 1.0975 21. B(H 20,C 8) 1.1251 0.008627 -0.0119 1.1131 22. B(H 21,C 8) 1.1260 0.010601 -0.0147 1.1113 23. B(H 22,C 9) 1.1227 0.009064 -0.0125 1.1102 24. B(H 23,C 9) 1.1049 -0.001817 0.0024 1.1072 25. A(C 1,C 0,H 10) 122.19 0.003286 -0.46 121.73 26. A(H 10,C 0,H 11) 114.20 -0.002639 0.40 114.59 27. A(C 1,C 0,H 11) 123.61 -0.000648 0.06 123.67 28. A(C 0,C 1,H 12) 117.16 0.005069 -0.52 116.64 29. A(C 2,C 1,H 12) 118.55 0.013607 -1.78 116.77 30. A(C 0,C 1,C 2) 124.30 -0.018676 2.30 126.60 31. A(C 9,C 2,H 13) 112.38 0.007006 -2.13 110.25 32. A(C 3,C 2,C 9) 104.64 0.002926 0.55 105.19 33. A(C 1,C 2,H 13) 105.80 -0.000817 0.07 105.87 34. A(C 3,C 2,H 13) 110.83 0.005262 -1.82 109.01 35. A(C 1,C 2,C 9) 111.25 -0.013249 3.19 114.43 36. A(C 1,C 2,C 3) 112.10 -0.001058 0.09 112.19 37. A(C 4,C 3,H 14) 122.08 0.001450 -0.52 121.56 38. A(C 2,C 3,C 4) 114.41 -0.009884 2.09 116.49 39. A(C 2,C 3,H 14) 123.51 0.008434 -1.57 121.94 40. A(C 5,C 4,H 15) 124.27 0.010240 -1.72 122.55 41. A(C 3,C 4,H 15) 121.62 0.000936 -0.36 121.26 42. A(C 3,C 4,C 5) 114.11 -0.011177 2.07 116.18 43. A(C 4,C 5,C 8) 110.30 0.008071 -0.68 109.62 44. A(C 8,C 5,H 16) 111.05 0.006129 -1.80 109.25 45. A(C 6,C 5,H 16) 105.02 0.001758 -0.27 104.76 46. A(C 4,C 5,H 16) 106.39 0.000725 -0.83 105.56 47. A(C 4,C 5,C 6) 112.12 -0.001037 0.30 112.42 48. A(C 6,C 5,C 8) 111.72 -0.015040 3.05 114.77 49. A(C 7,C 6,H 17) 117.15 0.004541 -0.47 116.68 50. A(C 5,C 6,H 17) 117.89 0.011676 -1.52 116.37 51. A(C 5,C 6,C 7) 124.97 -0.016217 1.99 126.95 52. A(C 6,C 7,H 19) 123.53 -0.000736 0.08 123.60 53. A(C 6,C 7,H 18) 122.23 0.003291 -0.46 121.77 54. A(H 18,C 7,H 19) 114.24 -0.002555 0.39 114.63 55. A(C 5,C 8,C 9) 110.98 -0.005273 1.56 112.54 56. A(H 20,C 8,H 21) 107.33 0.003181 -0.94 106.39 57. A(C 9,C 8,H 21) 110.90 0.003072 -0.54 110.36 58. A(C 5,C 8,H 21) 106.41 -0.001443 0.42 106.83 59. A(C 9,C 8,H 20) 112.73 -0.001030 -0.30 112.44 60. A(C 5,C 8,H 20) 108.22 0.001704 -0.24 107.98 61. A(C 2,C 9,C 8) 111.13 -0.001731 0.64 111.77 62. A(H 22,C 9,H 23) 111.74 0.007654 -1.53 110.21 63. A(C 8,C 9,H 23) 114.23 0.005917 -1.12 113.11 64. A(C 2,C 9,H 23) 106.37 -0.014158 1.83 108.21 65. A(C 8,C 9,H 22) 107.83 0.002504 0.11 107.94 66. A(C 2,C 9,H 22) 105.19 -0.000841 0.18 105.37 67. D(H 12,C 1,C 0,H 10) -0.00 -0.000056 -0.05 -0.06 68. D(C 2,C 1,C 0,H 11) -0.01 0.000215 -0.03 -0.03 69. D(C 2,C 1,C 0,H 10) 180.00 -0.000100 0.14 180.14 70. D(H 12,C 1,C 0,H 11) 179.99 0.000259 -0.22 179.77 71. D(C 3,C 2,C 1,C 0) 116.77 -0.003005 1.27 118.04 72. D(C 9,C 2,C 1,C 0) -0.01 0.002626 -1.55 -1.56 73. D(H 13,C 2,C 1,C 0) -122.32 0.002294 -0.85 -123.17 74. D(C 9,C 2,C 1,H 12) 179.99 0.002581 -1.36 178.63 75. D(C 3,C 2,C 1,H 12) -63.23 -0.003050 1.47 -61.77 76. D(H 14,C 3,C 2,C 9) 122.78 -0.005796 1.86 124.65 77. D(H 14,C 3,C 2,C 1) 2.10 0.008962 -2.38 -0.28 78. D(C 4,C 3,C 2,C 1) -177.90 0.007038 -1.09 -178.99 79. D(C 4,C 3,C 2,C 9) -57.22 -0.007721 3.16 -54.06 80. D(C 4,C 3,C 2,H 13) 64.14 0.005267 -0.03 64.11 81. D(C 5,C 4,C 3,C 2) -0.00 0.003445 -1.11 -1.11 82. D(H 15,C 4,C 3,H 14) -0.00 0.000852 -0.12 -0.12 83. D(H 15,C 4,C 3,C 2) 180.00 0.002746 -1.39 178.61 84. D(C 5,C 4,C 3,H 14) 180.00 0.001551 0.16 180.16 85. D(C 8,C 5,C 4,H 15) -126.22 0.007879 -2.05 -128.26 86. D(C 8,C 5,C 4,C 3) 53.78 0.007159 -2.34 51.45 87. D(C 6,C 5,C 4,H 15) -1.03 -0.006446 1.66 0.62 88. D(H 16,C 5,C 4,C 3) -66.75 -0.005175 0.72 -66.03 89. D(C 6,C 5,C 4,C 3) 178.97 -0.007165 1.37 180.34 90. D(H 17,C 6,C 5,C 8) 179.96 -0.000415 0.55 180.51 91. D(H 17,C 6,C 5,C 4) 55.56 0.001226 -1.11 54.45 92. D(C 7,C 6,C 5,H 16) 120.44 0.000182 -0.28 120.16 93. D(C 7,C 6,C 5,C 8) -0.04 -0.000095 0.39 0.36 94. D(C 7,C 6,C 5,C 4) -124.44 0.001546 -1.27 -125.71 95. D(H 19,C 7,C 6,C 5) -0.02 0.000109 -0.06 -0.08 96. D(H 18,C 7,C 6,H 17) -0.00 0.000126 -0.06 -0.06 97. D(H 18,C 7,C 6,C 5) 180.00 -0.000192 0.10 180.09 98. D(H 19,C 7,C 6,H 17) 179.98 0.000427 -0.22 179.76 99. D(H 20,C 8,C 5,H 16) -51.52 0.002487 -0.12 -51.64 100. D(H 20,C 8,C 5,C 6) 65.37 -0.000912 0.33 65.70 101. D(H 20,C 8,C 5,C 4) -169.21 -0.007283 2.46 -166.75 102. D(C 9,C 8,C 5,H 16) 72.67 -0.001108 0.37 73.04 103. D(C 9,C 8,C 5,C 6) -170.44 -0.004508 0.82 -169.62 104. D(C 9,C 8,C 5,C 4) -45.02 -0.010879 2.95 -42.08 105. D(H 22,C 9,C 8,H 21) -15.40 0.002174 -0.33 -15.73 106. D(H 22,C 9,C 8,H 20) -135.78 -0.003382 1.46 -134.32 107. D(H 22,C 9,C 8,C 5) 102.65 -0.001023 0.84 103.49 108. D(C 2,C 9,C 8,H 20) 109.42 -0.002891 0.85 110.27 109. D(C 2,C 9,C 8,C 5) -12.15 -0.000531 0.23 -11.93 110. D(H 22,C 9,C 2,H 13) -173.96 -0.000805 -1.28 -175.24 111. D(H 22,C 9,C 2,C 3) -53.63 0.011214 -4.29 -57.92 112. D(C 2,C 9,C 8,H 21) -130.20 0.002666 -0.95 -131.15 113. D(H 22,C 9,C 2,C 1) 67.62 0.004564 -2.12 65.50 114. D(C 8,C 9,C 2,H 13) -57.53 0.000818 -0.74 -58.27 115. D(C 8,C 9,C 2,C 3) 62.80 0.012837 -3.75 59.05 116. D(C 8,C 9,C 2,C 1) -175.95 0.006187 -1.57 -177.53 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.667 %) Internal coordinates : 0.000 s ( 0.890 %) B/P matrices and projection : 0.002 s (29.556 %) Hessian update/contruction : 0.001 s (11.514 %) Making the step : 0.003 s (41.044 %) Converting the step to Cartesian: 0.000 s ( 4.278 %) Storing new data : 0.000 s ( 1.452 %) Checking convergence : 0.000 s ( 0.955 %) Final printing : 0.001 s ( 9.617 %) Total time : 0.008 s Time for energy+gradient : 8.480 s Time for complete geometry iter : 9.177 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.650608 0.726303 -0.024241 C -2.711441 0.264463 -0.865666 C -1.230554 0.174073 -0.597604 C -0.728872 -1.254180 -0.641766 C 0.592991 -1.439873 -0.390320 C 1.404336 -0.188841 -0.122718 C 2.854516 -0.490843 0.137029 C 3.578882 -0.114798 1.202945 C 0.717207 0.645638 0.963822 C -0.798189 0.709631 0.781842 H -4.716753 0.754254 -0.304048 H -3.433242 1.099941 0.984010 H -3.059829 -0.086423 -1.850392 H -0.736085 0.758802 -1.411547 H -1.399662 -2.099485 -0.844309 H 1.034235 -2.441966 -0.379505 H 1.399638 0.384834 -1.087957 H 3.376867 -1.082127 -0.632545 H 4.642657 -0.383824 1.305773 H 3.174943 0.478720 2.033113 H 1.187233 1.654643 0.970623 H 0.969951 0.175619 1.938545 H -1.260956 0.023694 1.522089 H -1.207267 1.731742 0.899791 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.898649 1.372514 -0.045809 1 C 6.0000 0 12.011 -5.123881 0.499762 -1.635871 2 C 6.0000 0 12.011 -2.325410 0.328950 -1.129309 3 C 6.0000 0 12.011 -1.377368 -2.370056 -1.212762 4 C 6.0000 0 12.011 1.120590 -2.720966 -0.737598 5 C 6.0000 0 12.011 2.653810 -0.356859 -0.231903 6 C 6.0000 0 12.011 5.394254 -0.927559 0.258947 7 C 6.0000 0 12.011 6.763106 -0.216937 2.273236 8 C 6.0000 0 12.011 1.355324 1.220080 1.821360 9 C 6.0000 0 12.011 -1.508358 1.341008 1.477467 10 H 1.0000 0 1.008 -8.913371 1.425333 -0.574568 11 H 1.0000 0 1.008 -6.487888 2.078587 1.859510 12 H 1.0000 0 1.008 -5.782239 -0.163316 -3.496734 13 H 1.0000 0 1.008 -1.390999 1.433928 -2.667437 14 H 1.0000 0 1.008 -2.644977 -3.967451 -1.595512 15 H 1.0000 0 1.008 1.954421 -4.614647 -0.717161 16 H 1.0000 0 1.008 2.644932 0.727231 -2.055941 17 H 1.0000 0 1.008 6.381354 -2.044924 -1.195337 18 H 1.0000 0 1.008 8.773351 -0.725322 2.467554 19 H 1.0000 0 1.008 5.999773 0.904649 3.842027 20 H 1.0000 0 1.008 2.243544 3.126822 1.834211 21 H 1.0000 0 1.008 1.832942 0.331873 3.663319 22 H 1.0000 0 1.008 -2.382861 0.044775 2.876331 23 H 1.0000 0 1.008 -2.281403 3.272518 1.700359 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.342880103106 0.00000000 0.00000000 C 2 1 0 1.507664653029 126.59534472 0.00000000 C 3 2 1 1.514443782583 112.13178428 118.04756845 C 4 3 2 1.358318023694 116.48122513 181.02898858 C 5 4 3 1.514916576090 116.16777547 358.88806547 C 6 5 4 1.503893996889 112.40297441 180.32020087 C 7 6 5 1.342494726154 126.95438221 234.27100320 C 6 5 4 1.532668145579 109.55679058 51.44525691 C 9 6 5 1.527623910521 112.52520503 317.91341217 H 1 2 3 1.102605045439 121.73236836 180.13517882 H 1 2 3 1.097006535669 123.67277922 359.96502178 H 2 1 3 1.101898897724 116.63787846 179.81053873 H 3 2 1 1.117546614834 105.88666264 236.81464648 H 4 3 2 1.097963358528 121.94224775 359.73117520 H 5 4 3 1.094990023289 121.27125278 178.59557532 H 6 5 4 1.122859316254 105.53468003 293.95965672 H 7 6 5 1.102139422266 116.36893002 54.43128405 H 8 7 6 1.102074146752 121.77069033 180.09620659 H 8 7 6 1.097546713490 123.60396858 359.92385586 H 9 6 5 1.113130903481 107.97221705 193.24160579 H 9 6 5 1.111252365932 106.83204714 79.17041437 H 10 9 6 1.110238427031 107.94917967 103.49697308 H 10 9 6 1.107233950386 113.10900726 225.69664120 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.537675625562 0.00000000 0.00000000 C 2 1 0 2.849073296019 126.59534472 0.00000000 C 3 2 1 2.861883994302 112.13178428 118.04756845 C 4 3 2 2.566849067552 116.48122513 181.02898858 C 5 4 3 2.862777444547 116.16777547 358.88806547 C 6 5 4 2.841947788569 112.40297441 180.32020087 C 7 6 5 2.536947368665 126.95438221 234.27100320 C 6 5 4 2.896323049329 109.55679058 51.44525691 C 9 6 5 2.886790826515 112.52520503 317.91341217 H 1 2 3 2.083621569760 121.73236836 180.13517882 H 1 2 3 2.073041919536 123.67277922 359.96502178 H 2 1 3 2.082287143968 116.63787846 179.81053873 H 3 2 1 2.111857043926 105.88666264 236.81464648 H 4 3 2 2.074850052698 121.94224775 359.73117520 H 5 4 3 2.069231263392 121.27125278 178.59557532 H 6 5 4 2.121896594642 105.53468003 293.95965672 H 7 6 5 2.082741669480 116.36893002 54.43128405 H 8 7 6 2.082618316636 121.77069033 180.09620659 H 8 7 6 2.074062707681 123.60396858 359.92385586 H 9 6 5 2.103512558783 107.97221705 193.24160579 H 9 6 5 2.099962637284 106.83204714 79.17041437 H 10 9 6 2.098046570443 107.94917967 103.49697308 H 10 9 6 2.092368932409 113.10900726 225.69664120 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4753 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11953 la=0 lb=0: 1572 shell pairs la=1 lb=0: 1786 shell pairs la=1 lb=1: 533 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 298 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.70 MB left = 4086.30 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.414763446077 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.174e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104526 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4355 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.5923169256486176 0.00e+00 2.20e-03 2.36e-02 2.68e-02 0.700 0.4 2 -388.5949023853220865 -2.59e-03 1.90e-03 2.01e-02 2.04e-02 0.700 0.4 ***Turning on AO-DIIS*** 3 -388.5968176859568644 -1.92e-03 1.41e-03 1.50e-02 1.46e-02 0.700 0.4 4 -388.5981594980581235 -1.34e-03 3.40e-03 3.59e-02 1.03e-02 0.000 0.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6013011595795774 -3.14e-03 1.01e-04 6.01e-04 3.69e-04 0.4 *** Restarting incremental Fock matrix formation *** 6 -388.6013030483912303 -1.89e-06 8.34e-05 4.74e-04 7.09e-05 0.4 7 -388.6013026581733243 3.90e-07 4.78e-05 3.31e-04 1.08e-04 0.3 8 -388.6013037228024700 -1.06e-06 2.45e-05 3.52e-04 6.27e-05 0.1 9 -388.6013035127558055 2.10e-07 1.73e-05 2.42e-04 1.31e-04 0.1 10 -388.6013037691654404 -2.56e-07 4.13e-06 4.59e-05 8.28e-06 0.1 11 -388.6013037647689430 4.40e-09 2.70e-06 3.78e-05 2.24e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60130377145725 Eh -10574.37907 eV Components: Nuclear Repulsion : 502.41476344607651 Eh 13671.40075 eV Electronic Energy : -891.01606721753376 Eh -24245.77982 eV One Electron Energy: -1518.92902891773701 Eh -41332.16016 eV Two Electron Energy: 627.91296170020325 Eh 17086.38034 eV Virial components: Potential Energy : -772.57711651599618 Eh -21022.89212 eV Kinetic Energy : 383.97581274453893 Eh 10448.51306 eV Virial Ratio : 2.01204630831785 DFT components: N(Alpha) : 37.000003411680 electrons N(Beta) : 37.000003411680 electrons N(Total) : 74.000006823360 electrons E(X) : -56.333488311123 Eh E(C) : -2.432004038979 Eh E(XC) : -58.765492350103 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3965e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7799e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6964e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.6914e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2428e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6469e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024701961 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.626005731972 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000513857 0.000155219 0.000037173 2 C : -0.000439872 0.000073897 -0.000214052 3 C : -0.000175046 0.000051588 -0.000164494 4 C : -0.000110558 -0.000400716 -0.000216227 5 C : 0.000072814 -0.000433521 -0.000185074 6 C : 0.000226356 -0.000004365 -0.000096202 7 C : 0.000488674 -0.000063013 -0.000043567 8 C : 0.000491323 0.000033009 0.000205932 9 C : 0.000104991 0.000260392 0.000277913 10 C : -0.000135468 0.000239308 0.000262901 11 H : -0.000091613 0.000016146 0.000001057 12 H : -0.000131781 0.000036506 0.000024483 13 H : -0.000103550 0.000010970 -0.000069913 14 H : -0.000052825 0.000037763 -0.000089832 15 H : -0.000032773 -0.000152984 -0.000051204 16 H : 0.000010442 -0.000161072 -0.000039032 17 H : 0.000086048 0.000011590 -0.000066336 18 H : 0.000118569 -0.000025880 -0.000025590 19 H : 0.000086333 -0.000005525 0.000031455 20 H : 0.000120752 0.000007964 0.000064494 21 H : 0.000021888 0.000131475 0.000064656 22 H : 0.000014778 0.000042195 0.000113710 23 H : -0.000033307 0.000023545 0.000104430 24 H : -0.000022320 0.000115508 0.000073319 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014718964 RMS gradient ... 0.0001734647 MAX gradient ... 0.0005138572 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005351018 -0.000777839 -0.000861127 2 C : 0.003181006 -0.002355165 -0.003406211 3 C : 0.012378482 0.008926896 -0.000750607 4 C : -0.016799604 0.000505251 0.005562212 5 C : 0.015684796 -0.005678590 0.004872794 6 C : -0.010217834 0.010945883 0.006414195 7 C : -0.003908304 -0.000764181 -0.004170681 8 C : -0.004500568 -0.000616913 -0.002968066 9 C : -0.009025924 -0.006112115 -0.003412024 10 C : 0.004903140 0.000130057 0.003683175 11 H : -0.001098675 0.000925715 0.001915103 12 H : -0.003027463 -0.000717001 -0.002521269 13 H : -0.002854524 0.001965587 0.003154642 14 H : -0.002971586 -0.000358380 -0.001417609 15 H : 0.003252458 0.000489915 0.000318319 16 H : -0.004146652 0.002841545 -0.001185318 17 H : 0.002113796 -0.001537536 -0.002891655 18 H : 0.001940707 0.001639727 0.003472515 19 H : 0.000394853 0.000961680 0.002097647 20 H : 0.003044307 -0.001644977 -0.001127356 21 H : 0.002328718 0.000848054 -0.000605061 22 H : 0.001525798 -0.002313087 0.000118279 23 H : 0.004062674 -0.006403080 -0.001226754 24 H : -0.001610621 -0.000901445 -0.005065141 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002584481 0.0002570609 0.0003547673 Norm of the Cartesian gradient ... 0.0406115502 RMS gradient ... 0.0047861171 MAX gradient ... 0.0167996045 ------- TIMINGS ------- Total SCF gradient time .... 0.716 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.041 sec ( 5.8%) RI-J Coulomb gradient .... 0.144 sec ( 20.1%) XC gradient .... 0.497 sec ( 69.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.626005732 Eh Current gradient norm .... 0.040611550 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.972227166 Lowest eigenvalues of augmented Hessian: -0.004768598 0.015204747 0.015623042 0.015991590 0.019767161 Length of the computed step .... 0.240724788 The final length of the internal step .... 0.240724788 Converting the step to Cartesian space: Initial RMS(Int)= 0.0223507355 Transforming coordinates: Iter 0: RMS(Cart)= 0.0598553992 RMS(Int)= 0.5819941253 done Storing new coordinates .... done The predicted energy change is .... -0.002522465 Previously predicted energy change .... -0.017416355 Actually observed energy change .... -0.017412935 Ratio of predicted to observed change .... 0.999803646 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0174129353 0.0000050000 NO RMS gradient 0.0026599516 0.0001000000 NO MAX gradient 0.0099533403 0.0003000000 NO RMS step 0.0223507355 0.0020000000 NO MAX step 0.0888101134 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0166 Max(Angles) 1.71 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 ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3429 -0.001977 0.0020 1.3449 2. B(C 2,C 1) 1.5077 -0.001277 0.0020 1.5097 3. B(C 3,C 2) 1.5144 -0.003031 0.0048 1.5193 4. B(C 4,C 3) 1.3583 0.005355 -0.0056 1.3527 5. B(C 5,C 4) 1.5149 -0.002288 0.0030 1.5179 6. B(C 6,C 5) 1.5039 -0.003299 0.0050 1.5089 7. B(C 7,C 6) 1.3425 -0.002520 0.0025 1.3450 8. B(C 8,C 5) 1.5327 -0.009034 0.0150 1.5476 9. B(C 9,C 8) 1.5276 -0.009953 0.0166 1.5443 10. B(C 9,C 2) 1.5416 -0.005483 0.0097 1.5513 11. B(H 10,C 0) 1.1026 0.000600 -0.0012 1.1014 12. B(H 11,C 0) 1.0970 -0.003163 0.0058 1.1028 13. B(H 12,C 1) 1.1019 -0.002541 0.0046 1.1065 14. B(H 13,C 2) 1.1175 -0.000469 0.0010 1.1185 15. B(H 14,C 3) 1.0980 -0.002422 0.0043 1.1023 16. B(H 15,C 4) 1.0950 -0.004282 0.0073 1.1023 17. B(H 16,C 5) 1.1229 0.001689 -0.0036 1.1193 18. B(H 17,C 6) 1.1021 -0.002385 0.0043 1.1064 19. B(H 18,C 7) 1.1021 0.000342 -0.0007 1.1014 20. B(H 19,C 7) 1.0975 -0.002862 0.0052 1.1028 21. B(H 20,C 8) 1.1131 0.001750 -0.0036 1.1096 22. B(H 21,C 8) 1.1113 0.001427 -0.0028 1.1084 23. B(H 22,C 9) 1.1102 0.001441 -0.0029 1.1074 24. B(H 23,C 9) 1.1072 -0.000774 0.0015 1.1088 25. A(C 1,C 0,H 10) 121.73 0.001519 -0.36 121.38 26. A(H 10,C 0,H 11) 114.59 -0.003305 0.76 115.36 27. A(C 1,C 0,H 11) 123.67 0.001785 -0.41 123.26 28. A(C 0,C 1,H 12) 116.64 -0.003026 0.65 117.29 29. A(C 2,C 1,H 12) 116.77 0.005146 -1.06 115.71 30. A(C 0,C 1,C 2) 126.60 -0.002120 0.40 127.00 31. A(C 9,C 2,H 13) 110.23 0.003434 -1.64 108.59 32. A(C 3,C 2,C 9) 105.12 -0.002299 1.71 106.83 33. A(C 1,C 2,H 13) 105.89 -0.002524 0.39 106.28 34. A(C 3,C 2,H 13) 109.00 0.003394 -1.28 107.72 35. A(C 1,C 2,C 9) 114.44 -0.000113 0.34 114.78 36. A(C 1,C 2,C 3) 112.13 -0.001457 0.37 112.50 37. A(C 4,C 3,H 14) 121.56 -0.000974 -0.13 121.43 38. A(C 2,C 3,C 4) 116.48 -0.002639 1.28 117.76 39. A(C 2,C 3,H 14) 121.94 0.003647 -1.15 120.79 40. A(C 5,C 4,H 15) 122.56 0.004638 -1.31 121.25 41. A(C 3,C 4,H 15) 121.27 -0.001217 -0.04 121.23 42. A(C 3,C 4,C 5) 116.17 -0.003420 1.36 117.52 43. A(C 4,C 5,C 8) 109.56 0.000172 0.51 110.07 44. A(C 8,C 5,H 16) 109.23 0.003464 -1.45 107.78 45. A(C 6,C 5,H 16) 104.78 -0.001663 0.41 105.19 46. A(C 4,C 5,H 16) 105.53 0.001048 -0.24 105.29 47. A(C 4,C 5,C 6) 112.40 -0.001954 0.46 112.86 48. A(C 6,C 5,C 8) 114.78 -0.000748 0.20 114.99 49. A(C 7,C 6,H 17) 116.68 -0.002858 0.61 117.29 50. A(C 5,C 6,H 17) 116.37 0.004587 -0.94 115.43 51. A(C 5,C 6,C 7) 126.95 -0.001729 0.33 127.28 52. A(C 6,C 7,H 19) 123.60 0.001498 -0.35 123.26 53. A(C 6,C 7,H 18) 121.77 0.001663 -0.38 121.39 54. A(H 18,C 7,H 19) 114.63 -0.003161 0.73 115.36 55. A(C 5,C 8,C 9) 112.53 -0.000275 0.96 113.48 56. A(H 20,C 8,H 21) 106.38 0.000991 -0.49 105.89 57. A(C 9,C 8,H 21) 110.35 0.001828 -0.45 109.90 58. A(C 5,C 8,H 21) 106.83 -0.002273 0.65 107.49 59. A(C 9,C 8,H 20) 112.43 -0.000159 -0.62 111.81 60. A(C 5,C 8,H 20) 107.97 -0.000182 -0.02 107.95 61. A(C 2,C 9,C 8) 111.73 0.001288 0.55 112.28 62. A(H 22,C 9,H 23) 110.20 0.004126 -1.62 108.58 63. A(C 8,C 9,H 23) 113.11 0.003548 -1.33 111.78 64. A(C 2,C 9,H 23) 108.20 -0.007415 1.14 109.34 65. A(C 8,C 9,H 22) 107.95 -0.000687 0.78 108.73 66. A(C 2,C 9,H 22) 105.37 -0.000994 0.61 105.99 67. D(H 12,C 1,C 0,H 10) -0.05 0.000132 -0.17 -0.22 68. D(C 2,C 1,C 0,H 11) -0.03 -0.000231 0.35 0.31 69. D(C 2,C 1,C 0,H 10) -179.86 -0.000171 0.20 -179.67 70. D(H 12,C 1,C 0,H 11) 179.78 0.000072 -0.01 179.76 71. D(C 3,C 2,C 1,C 0) 118.05 -0.001981 1.57 119.62 72. D(C 9,C 2,C 1,C 0) -1.56 0.002228 -1.08 -2.65 73. D(H 13,C 2,C 1,C 0) -123.19 -0.000235 0.47 -122.71 74. D(C 9,C 2,C 1,H 12) 178.63 0.001938 -0.72 177.91 75. D(C 3,C 2,C 1,H 12) -61.76 -0.002270 1.93 -59.83 76. D(H 14,C 3,C 2,C 9) 124.66 -0.000912 1.17 125.83 77. D(H 14,C 3,C 2,C 1) -0.27 0.001697 -0.54 -0.81 78. D(C 4,C 3,C 2,C 1) -178.97 -0.000001 1.54 -177.43 79. D(C 4,C 3,C 2,C 9) -54.04 -0.002610 3.25 -50.80 80. D(C 4,C 3,C 2,H 13) 64.12 0.001829 1.65 65.76 81. D(C 5,C 4,C 3,C 2) -1.11 0.001641 -1.09 -2.20 82. D(H 15,C 4,C 3,H 14) -0.11 0.000338 0.10 -0.01 83. D(H 15,C 4,C 3,C 2) 178.60 0.002094 -1.95 176.65 84. D(C 5,C 4,C 3,H 14) -179.82 -0.000115 0.96 -178.86 85. D(C 8,C 5,C 4,H 15) -128.26 0.001930 -1.22 -129.47 86. D(C 8,C 5,C 4,C 3) 51.45 0.002371 -2.09 49.35 87. D(C 6,C 5,C 4,H 15) 0.62 -0.000471 -0.21 0.41 88. D(H 16,C 5,C 4,C 3) -66.04 -0.002348 -0.51 -66.55 89. D(C 6,C 5,C 4,C 3) -179.68 -0.000031 -1.09 -180.77 90. D(H 17,C 6,C 5,C 8) -179.47 -0.000957 0.06 -179.41 91. D(H 17,C 6,C 5,C 4) 54.43 0.001141 -1.16 53.27 92. D(C 7,C 6,C 5,H 16) 120.17 0.001536 -1.34 118.83 93. D(C 7,C 6,C 5,C 8) 0.37 -0.001196 0.06 0.42 94. D(C 7,C 6,C 5,C 4) -125.73 0.000901 -1.16 -126.89 95. D(H 19,C 7,C 6,C 5) -0.08 0.000165 -0.02 -0.10 96. D(H 18,C 7,C 6,H 17) -0.06 -0.000194 0.11 0.05 97. D(H 18,C 7,C 6,C 5) -179.90 0.000036 0.11 -179.79 98. D(H 19,C 7,C 6,H 17) 179.76 -0.000065 -0.03 179.74 99. D(H 20,C 8,C 5,H 16) -51.61 -0.000421 1.73 -49.88 100. D(H 20,C 8,C 5,C 6) 65.69 -0.000580 1.41 67.10 101. D(H 20,C 8,C 5,C 4) -166.76 -0.003697 2.57 -164.19 102. D(C 9,C 8,C 5,H 16) 73.06 -0.000945 1.57 74.62 103. D(C 9,C 8,C 5,C 6) -169.64 -0.001104 1.25 -168.39 104. D(C 9,C 8,C 5,C 4) -42.09 -0.004221 2.41 -39.68 105. D(H 22,C 9,C 8,H 21) -15.73 0.000273 0.94 -14.78 106. D(H 22,C 9,C 8,H 20) -134.32 -0.002103 2.31 -132.01 107. D(H 22,C 9,C 8,C 5) 103.50 -0.001538 2.08 105.58 108. D(C 2,C 9,C 8,H 20) 110.27 -0.001200 0.83 111.10 109. D(C 2,C 9,C 8,C 5) -11.91 -0.000635 0.60 -11.31 110. D(H 22,C 9,C 2,H 13) -175.25 0.001069 -3.75 -179.00 111. D(H 22,C 9,C 2,C 3) -57.93 0.005481 -5.09 -63.02 112. D(C 2,C 9,C 8,H 21) -131.14 0.001176 -0.54 -131.67 113. D(H 22,C 9,C 2,C 1) 65.54 0.001906 -3.36 62.18 114. D(C 8,C 9,C 2,H 13) -58.28 0.000326 -2.20 -60.48 115. D(C 8,C 9,C 2,C 3) 59.05 0.004738 -3.54 55.51 116. D(C 8,C 9,C 2,C 1) -177.49 0.001163 -1.81 -179.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.737 %) Internal coordinates : 0.000 s ( 1.117 %) B/P matrices and projection : 0.002 s (53.374 %) Hessian update/contruction : 0.001 s (11.238 %) Making the step : 0.001 s (20.956 %) Converting the step to Cartesian: 0.000 s ( 1.564 %) Storing new data : 0.000 s ( 0.380 %) Checking convergence : 0.000 s ( 0.469 %) Final printing : 0.000 s (10.165 %) Total time : 0.004 s Time for energy+gradient : 7.599 s Time for complete geometry iter : 8.183 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.689109 0.687519 0.001748 C -2.746012 0.243398 -0.848015 C -1.257965 0.180079 -0.601356 C -0.715760 -1.236477 -0.688252 C 0.599064 -1.422691 -0.431562 C 1.433696 -0.191916 -0.127953 C 2.877934 -0.519765 0.160803 C 3.597446 -0.152762 1.236282 C 0.731212 0.671900 0.947234 C -0.800698 0.749713 0.767103 H -4.755478 0.687212 -0.273961 H -3.461982 1.072985 1.009685 H -3.085217 -0.126001 -1.834301 H -0.779219 0.779419 -1.415386 H -1.386607 -2.085752 -0.897354 H 1.043036 -2.431589 -0.423328 H 1.450866 0.395498 -1.080579 H 3.389810 -1.128645 -0.608250 H 4.653457 -0.445431 1.347086 H 3.187596 0.457006 2.058674 H 1.199354 1.677825 0.937581 H 0.973057 0.234761 1.936679 H -1.282506 0.116505 1.537273 H -1.175977 1.787205 0.877116 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.971405 1.299222 0.003302 1 C 6.0000 0 12.011 -5.189210 0.459956 -1.602516 2 C 6.0000 0 12.011 -2.377209 0.340301 -1.136399 3 C 6.0000 0 12.011 -1.352591 -2.336603 -1.300608 4 C 6.0000 0 12.011 1.132066 -2.688497 -0.815534 5 C 6.0000 0 12.011 2.709292 -0.362670 -0.241796 6 C 6.0000 0 12.011 5.438507 -0.982214 0.303874 7 C 6.0000 0 12.011 6.798187 -0.288678 2.336233 8 C 6.0000 0 12.011 1.381790 1.269708 1.790013 9 C 6.0000 0 12.011 -1.513101 1.416752 1.449614 10 H 1.0000 0 1.008 -8.986551 1.298643 -0.517712 11 H 1.0000 0 1.008 -6.542197 2.027649 1.908028 12 H 1.0000 0 1.008 -5.830215 -0.238107 -3.466326 13 H 1.0000 0 1.008 -1.472511 1.472889 -2.674693 14 H 1.0000 0 1.008 -2.620307 -3.941501 -1.695752 15 H 1.0000 0 1.008 1.971053 -4.595038 -0.799975 16 H 1.0000 0 1.008 2.741739 0.747383 -2.041999 17 H 1.0000 0 1.008 6.405813 -2.132830 -1.149425 18 H 1.0000 0 1.008 8.793760 -0.841743 2.545624 19 H 1.0000 0 1.008 6.023683 0.863616 3.890330 20 H 1.0000 0 1.008 2.266450 3.170629 1.771771 21 H 1.0000 0 1.008 1.838811 0.443635 3.659793 22 H 1.0000 0 1.008 -2.423584 0.220162 2.905024 23 H 1.0000 0 1.008 -2.222274 3.377329 1.657508 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344905850500 0.00000000 0.00000000 C 2 1 0 1.509680172416 126.99931631 0.00000000 C 3 2 1 1.519265754564 112.42868275 119.60432522 C 4 3 2 1.352526272495 117.67486336 182.58667131 C 5 4 3 1.517760176944 117.44518285 357.80020794 C 6 5 4 1.508870175941 112.85749089 179.21127271 C 7 6 5 1.345006345709 127.28433592 233.11119016 C 6 5 4 1.547801746967 109.99515727 49.30114140 C 9 6 5 1.544425647161 113.40823955 320.32706401 H 1 2 3 1.101435030599 121.37647541 180.33472724 H 1 2 3 1.102773326416 123.26434291 0.31647244 H 2 1 3 1.106469624937 117.28907766 179.44204772 H 3 2 1 1.118503548493 106.29045295 237.29178225 H 4 3 2 1.102282738131 120.79931261 359.20364550 H 5 4 3 1.102295154912 121.26350746 176.60398352 H 6 5 4 1.119306649158 105.29308786 293.43369982 H 7 6 5 1.106433053713 115.42778978 53.27223342 H 8 7 6 1.101405197548 121.38856676 180.21147516 H 8 7 6 1.102779903462 123.25494106 359.90028382 H 9 6 5 1.109565020725 107.96461490 195.83591779 H 9 6 5 1.108413628704 107.51560249 82.03545965 H 10 9 6 1.107362964436 108.76213843 105.60151004 H 10 9 6 1.108750145509 111.79575546 225.49837470 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.541503733354 0.00000000 0.00000000 C 2 1 0 2.852882075678 126.99931631 0.00000000 C 3 2 1 2.870996200771 112.42868275 119.60432522 C 4 3 2 2.555904243949 117.67486336 182.58667131 C 5 4 3 2.868151071396 117.44518285 357.80020794 C 6 5 4 2.851351404171 112.85749089 179.21127271 C 7 6 5 2.541693641776 127.28433592 233.11119016 C 6 5 4 2.924921411373 109.99515727 49.30114140 C 9 6 5 2.918541507338 113.40823955 320.32706401 H 1 2 3 2.081410562139 121.37647541 180.33472724 H 1 2 3 2.083939574720 123.26434291 0.31647244 H 2 1 3 2.090924566633 117.28907766 179.44204772 H 3 2 1 2.113665386470 106.29045295 237.29178225 H 4 3 2 2.083012497217 120.79931261 359.20364550 H 5 4 3 2.083035961532 121.26350746 176.60398352 H 6 5 4 2.115183026786 105.29308786 293.43369982 H 7 6 5 2.090855457036 115.42778978 53.27223342 H 8 7 6 2.081354185843 121.38856676 180.21147516 H 8 7 6 2.083952003536 123.25494106 359.90028382 H 9 6 5 2.096774016949 107.96461490 195.83591779 H 9 6 5 2.094598201357 107.51560249 82.03545965 H 10 9 6 2.092612733632 108.76213843 105.60151004 H 10 9 6 2.095234125957 111.79575546 225.49837470 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4743 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11903 la=0 lb=0: 1568 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 532 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 298 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.68 MB left = 4086.32 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.442117184290 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.534e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104597 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6024256353102260 0.00e+00 8.86e-04 8.05e-03 9.73e-03 0.700 0.2 2 -388.6030631582205501 -6.38e-04 7.84e-04 7.02e-03 7.51e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6035549209680653 -4.92e-04 5.98e-04 5.28e-03 5.44e-03 0.700 0.1 4 -388.6039039593462689 -3.49e-04 1.46e-03 1.26e-02 3.86e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6047219551393823 -8.18e-04 4.83e-05 3.68e-04 1.16e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6047226214562329 -6.66e-07 4.03e-05 2.77e-04 8.89e-05 0.1 7 -388.6047227162434297 -9.48e-08 2.09e-05 1.15e-04 4.38e-05 0.1 8 -388.6047227675085765 -5.13e-08 1.71e-05 1.28e-04 4.64e-05 0.1 9 -388.6047227758530767 -8.34e-09 1.16e-05 8.05e-05 4.13e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60472281249639 Eh -10574.47210 eV Components: Nuclear Repulsion : 499.44211718429011 Eh 13590.51094 eV Electronic Energy : -888.04683999678650 Eh -24164.98304 eV One Electron Energy: -1513.02113260475267 Eh -41171.39813 eV Two Electron Energy: 624.97429260796616 Eh 17006.41509 eV Virial components: Potential Energy : -772.45821415598425 Eh -21019.65663 eV Kinetic Energy : 383.85349134348792 Eh 10445.18452 eV Virial Ratio : 2.01237772112578 DFT components: N(Alpha) : 37.000056242402 electrons N(Beta) : 37.000056242402 electrons N(Total) : 74.000112484804 electrons E(X) : -56.304554940706 Eh E(C) : -2.428530043745 Eh E(XC) : -58.733084984451 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3445e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.0499e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1611e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1566e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.1303e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9130e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024486374 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.629209186117 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000513300 0.000140915 0.000044192 2 C : -0.000436572 0.000064802 -0.000206363 3 C : -0.000178953 0.000052261 -0.000164225 4 C : -0.000107007 -0.000397586 -0.000232602 5 C : 0.000076393 -0.000431375 -0.000198492 6 C : 0.000230961 -0.000006063 -0.000096636 7 C : 0.000480341 -0.000070211 -0.000037795 8 C : 0.000485040 0.000022601 0.000211775 9 C : 0.000100947 0.000271639 0.000271829 10 C : -0.000127908 0.000255989 0.000261813 11 H : -0.000090236 0.000013911 0.000002621 12 H : -0.000130719 0.000032753 0.000026072 13 H : -0.000102861 0.000008638 -0.000067062 14 H : -0.000052770 0.000037833 -0.000088625 15 H : -0.000030266 -0.000149443 -0.000052763 16 H : 0.000009051 -0.000156759 -0.000040273 17 H : 0.000086119 0.000012421 -0.000066695 18 H : 0.000116193 -0.000027636 -0.000023112 19 H : 0.000083909 -0.000006938 0.000032531 20 H : 0.000119039 0.000005249 0.000065962 21 H : 0.000020583 0.000133993 0.000061751 22 H : 0.000012803 0.000044765 0.000114729 23 H : -0.000034132 0.000028916 0.000108415 24 H : -0.000016655 0.000119324 0.000072953 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014694954 RMS gradient ... 0.0001731817 MAX gradient ... 0.0005132996 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000877239 -0.000901184 -0.001842247 2 C : 0.002251537 -0.000685022 -0.001812516 3 C : 0.005256997 0.004382225 -0.002085003 4 C : -0.005962635 -0.000466420 0.001321315 5 C : 0.005732415 -0.001840777 0.001422010 6 C : -0.003542818 0.006077202 0.001088156 7 C : -0.001923652 -0.000055304 -0.003068829 8 C : -0.000410692 -0.001322360 -0.001699141 9 C : -0.003223070 -0.001543440 0.000462253 10 C : -0.001107049 0.001890600 0.005434181 11 H : -0.000363282 0.000515369 0.001238136 12 H : -0.001523814 0.000442171 0.000927553 13 H : -0.002283531 0.000584829 0.000231146 14 H : -0.001368397 -0.000566363 -0.000603757 15 H : 0.000887041 -0.001068917 0.000345615 16 H : -0.001517697 -0.000948609 0.000031347 17 H : 0.001046790 -0.001772762 -0.000616428 18 H : 0.002039775 0.000050251 0.000894812 19 H : 0.000118256 0.000626811 0.001272265 20 H : 0.001129906 0.000310178 0.001236825 21 H : 0.001274394 -0.000852355 0.000146398 22 H : 0.001057189 -0.000115145 -0.000732420 23 H : 0.002413173 -0.002788863 -0.001781116 24 H : -0.000858076 0.000047886 -0.001810556 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001755995 0.0002756997 0.0003176598 Norm of the Cartesian gradient ... 0.0177412382 RMS gradient ... 0.0020908250 MAX gradient ... 0.0060772018 ------- TIMINGS ------- Total SCF gradient time .... 0.802 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.6%) RI-J Coulomb gradient .... 0.186 sec ( 23.2%) XC gradient .... 0.532 sec ( 66.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.629209186 Eh Current gradient norm .... 0.017741238 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.978597388 Lowest eigenvalues of augmented Hessian: -0.001495504 0.015113663 0.015482084 0.015905612 0.019212965 Length of the computed step .... 0.210284880 The final length of the internal step .... 0.210284880 Converting the step to Cartesian space: Initial RMS(Int)= 0.0195244610 Transforming coordinates: Iter 0: RMS(Cart)= 0.0433389409 RMS(Int)= 1.0053742931 done Storing new coordinates .... done The predicted energy change is .... -0.000780817 Previously predicted energy change .... -0.002522465 Actually observed energy change .... -0.003203454 Ratio of predicted to observed change .... 1.269969465 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0032034541 0.0000050000 NO RMS gradient 0.0010566933 0.0001000000 NO MAX gradient 0.0029858829 0.0003000000 NO RMS step 0.0195244610 0.0020000000 NO MAX step 0.0758942736 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0063 Max(Angles) 1.28 Max(Dihed) 4.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3449 0.000926 -0.0003 1.3446 2. B(C 2,C 1) 1.5097 0.001229 -0.0013 1.5084 3. B(C 3,C 2) 1.5193 0.001013 -0.0011 1.5182 4. B(C 4,C 3) 1.3525 0.002986 -0.0047 1.3479 5. B(C 5,C 4) 1.5178 0.000941 -0.0014 1.5164 6. B(C 6,C 5) 1.5089 0.000738 0.0002 1.5091 7. B(C 7,C 6) 1.3450 0.000994 -0.0003 1.3448 8. B(C 8,C 5) 1.5478 -0.001199 0.0057 1.5535 9. B(C 9,C 8) 1.5444 -0.001093 0.0063 1.5507 10. B(C 9,C 2) 1.5512 0.000888 0.0007 1.5519 11. B(H 10,C 0) 1.1014 0.000042 -0.0003 1.1011 12. B(H 11,C 0) 1.1028 0.000687 -0.0003 1.1025 13. B(H 12,C 1) 1.1065 0.000300 0.0004 1.1069 14. B(H 13,C 2) 1.1185 -0.000448 0.0013 1.1198 15. B(H 14,C 3) 1.1023 0.000219 0.0006 1.1028 16. B(H 15,C 4) 1.1023 0.000258 0.0012 1.1035 17. B(H 16,C 5) 1.1193 -0.000392 0.0003 1.1196 18. B(H 17,C 6) 1.1064 0.000294 0.0004 1.1068 19. B(H 18,C 7) 1.1014 0.000075 -0.0003 1.1011 20. B(H 19,C 7) 1.1028 0.000675 -0.0004 1.1024 21. B(H 20,C 8) 1.1096 -0.000236 -0.0002 1.1094 22. B(H 21,C 8) 1.1084 -0.000379 0.0003 1.1087 23. B(H 22,C 9) 1.1074 -0.000697 0.0011 1.1084 24. B(H 23,C 9) 1.1088 0.000157 -0.0001 1.1087 25. A(C 1,C 0,H 10) 121.38 0.000741 -0.29 121.09 26. A(H 10,C 0,H 11) 115.36 -0.002144 0.73 116.09 27. A(C 1,C 0,H 11) 123.26 0.001402 -0.44 122.82 28. A(C 0,C 1,H 12) 117.29 -0.002260 0.66 117.95 29. A(C 2,C 1,H 12) 115.71 0.002628 -0.87 114.84 30. A(C 0,C 1,C 2) 127.00 -0.000366 0.20 127.20 31. A(C 9,C 2,H 13) 108.61 0.001613 -1.22 107.39 32. A(C 3,C 2,C 9) 106.72 -0.001026 1.19 107.91 33. A(C 1,C 2,H 13) 106.29 -0.001162 0.31 106.60 34. A(C 3,C 2,H 13) 107.77 0.001158 -0.82 106.96 35. A(C 1,C 2,C 9) 114.79 -0.000077 0.28 115.07 36. A(C 1,C 2,C 3) 112.43 -0.000297 0.13 112.56 37. A(C 4,C 3,H 14) 121.44 -0.001138 0.06 121.50 38. A(C 2,C 3,C 4) 117.67 -0.000569 0.76 118.44 39. A(C 2,C 3,H 14) 120.80 0.001725 -0.87 119.93 40. A(C 5,C 4,H 15) 121.28 0.002287 -1.03 120.25 41. A(C 3,C 4,H 15) 121.26 -0.001276 0.13 121.39 42. A(C 3,C 4,C 5) 117.45 -0.001010 0.89 118.33 43. A(C 4,C 5,C 8) 110.00 -0.000371 0.47 110.46 44. A(C 8,C 5,H 16) 107.78 0.001925 -1.23 106.55 45. A(C 6,C 5,H 16) 105.20 -0.001080 0.39 105.59 46. A(C 4,C 5,H 16) 105.29 0.000246 -0.03 105.26 47. A(C 4,C 5,C 6) 112.86 -0.000566 0.22 113.08 48. A(C 6,C 5,C 8) 115.01 0.000001 0.08 115.09 49. A(C 7,C 6,H 17) 117.29 -0.002101 0.62 117.90 50. A(C 5,C 6,H 17) 115.43 0.002502 -0.81 114.62 51. A(C 5,C 6,C 7) 127.28 -0.000401 0.19 127.48 52. A(C 6,C 7,H 19) 123.25 0.001187 -0.38 122.88 53. A(C 6,C 7,H 18) 121.39 0.000887 -0.33 121.06 54. A(H 18,C 7,H 19) 115.36 -0.002074 0.70 116.06 55. A(C 5,C 8,C 9) 113.41 0.000540 0.49 113.90 56. A(H 20,C 8,H 21) 105.86 -0.000288 -0.02 105.84 57. A(C 9,C 8,H 21) 109.90 0.001430 -0.44 109.46 58. A(C 5,C 8,H 21) 107.52 -0.001553 0.60 108.12 59. A(C 9,C 8,H 20) 111.83 0.000243 -0.68 111.15 60. A(C 5,C 8,H 20) 107.96 -0.000521 0.08 108.04 61. A(C 2,C 9,C 8) 112.13 -0.000163 0.63 112.76 62. A(H 22,C 9,H 23) 108.59 0.001711 -1.28 107.31 63. A(C 8,C 9,H 23) 111.80 0.001703 -1.12 110.68 64. A(C 2,C 9,H 23) 109.35 -0.002490 0.49 109.85 65. A(C 8,C 9,H 22) 108.76 -0.000331 0.70 109.46 66. A(C 2,C 9,H 22) 105.98 -0.000450 0.66 106.65 67. D(H 12,C 1,C 0,H 10) -0.22 0.000081 -0.13 -0.35 68. D(C 2,C 1,C 0,H 11) 0.32 -0.000135 0.26 0.58 69. D(C 2,C 1,C 0,H 10) -179.67 -0.000051 0.07 -179.59 70. D(H 12,C 1,C 0,H 11) 179.76 -0.000003 0.06 179.82 71. D(C 3,C 2,C 1,C 0) 119.60 -0.000909 1.79 121.39 72. D(C 9,C 2,C 1,C 0) -2.63 0.000775 -0.09 -2.72 73. D(H 13,C 2,C 1,C 0) -122.71 -0.000387 1.06 -121.65 74. D(C 9,C 2,C 1,H 12) 177.92 0.000668 0.11 178.03 75. D(C 3,C 2,C 1,H 12) -59.85 -0.001016 1.98 -57.86 76. D(H 14,C 3,C 2,C 9) 125.90 -0.000819 2.18 128.08 77. D(H 14,C 3,C 2,C 1) -0.80 0.000241 0.92 0.12 78. D(C 4,C 3,C 2,C 1) -177.41 -0.000053 0.91 -176.50 79. D(C 4,C 3,C 2,C 9) -50.72 -0.001112 2.18 -48.54 80. D(C 4,C 3,C 2,H 13) 65.78 0.000813 0.98 66.76 81. D(C 5,C 4,C 3,C 2) -2.20 0.000345 -0.17 -2.37 82. D(H 15,C 4,C 3,H 14) 0.01 0.000011 0.18 0.19 83. D(H 15,C 4,C 3,C 2) 176.60 0.000409 0.15 176.75 84. D(C 5,C 4,C 3,H 14) -178.79 -0.000053 -0.13 -178.93 85. D(C 8,C 5,C 4,H 15) -129.50 0.000997 -2.22 -131.73 86. D(C 8,C 5,C 4,C 3) 49.30 0.001017 -1.88 47.42 87. D(C 6,C 5,C 4,H 15) 0.41 0.000215 -1.55 -1.14 88. D(H 16,C 5,C 4,C 3) -66.57 -0.001185 -0.66 -67.22 89. D(C 6,C 5,C 4,C 3) 179.21 0.000234 -1.21 178.01 90. D(H 17,C 6,C 5,C 8) -179.42 -0.000412 -0.57 -179.99 91. D(H 17,C 6,C 5,C 4) 53.27 0.000625 -1.49 51.79 92. D(C 7,C 6,C 5,H 16) 118.83 0.001133 -1.98 116.85 93. D(C 7,C 6,C 5,C 8) 0.42 -0.000520 -0.78 -0.36 94. D(C 7,C 6,C 5,C 4) -126.89 0.000517 -1.69 -128.58 95. D(H 19,C 7,C 6,C 5) -0.10 0.000063 0.09 -0.01 96. D(H 18,C 7,C 6,H 17) 0.05 -0.000101 0.01 0.05 97. D(H 18,C 7,C 6,C 5) -179.79 0.000002 0.21 -179.58 98. D(H 19,C 7,C 6,H 17) 179.74 -0.000040 -0.12 179.62 99. D(H 20,C 8,C 5,H 16) -49.87 -0.000581 1.43 -48.44 100. D(H 20,C 8,C 5,C 6) 67.09 -0.000614 1.14 68.23 101. D(H 20,C 8,C 5,C 4) -164.16 -0.001728 1.90 -162.26 102. D(C 9,C 8,C 5,H 16) 74.62 -0.000285 0.96 75.58 103. D(C 9,C 8,C 5,C 6) -168.42 -0.000317 0.67 -167.75 104. D(C 9,C 8,C 5,C 4) -39.67 -0.001431 1.43 -38.24 105. D(H 22,C 9,C 8,H 21) -14.76 -0.000524 1.72 -13.04 106. D(H 22,C 9,C 8,H 20) -132.03 -0.001228 2.48 -129.55 107. D(H 22,C 9,C 8,C 5) 105.60 -0.001129 2.51 108.11 108. D(C 2,C 9,C 8,H 20) 111.10 -0.000371 0.91 112.01 109. D(C 2,C 9,C 8,C 5) -11.28 -0.000272 0.94 -10.33 110. D(H 22,C 9,C 2,H 13) -178.99 0.000690 -3.43 -182.42 111. D(H 22,C 9,C 2,C 3) -63.05 0.002310 -4.35 -67.40 112. D(C 2,C 9,C 8,H 21) -131.64 0.000332 0.16 -131.48 113. D(H 22,C 9,C 2,C 1) 62.23 0.001071 -3.14 59.08 114. D(C 8,C 9,C 2,H 13) -60.45 -0.000077 -1.89 -62.34 115. D(C 8,C 9,C 2,C 3) 55.49 0.001542 -2.81 52.68 116. D(C 8,C 9,C 2,C 1) -179.24 0.000303 -1.60 -180.84 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.325 %) Internal coordinates : 0.000 s ( 0.406 %) B/P matrices and projection : 0.001 s (17.323 %) Hessian update/contruction : 0.000 s ( 4.523 %) Making the step : 0.001 s (13.854 %) Converting the step to Cartesian: 0.000 s ( 1.400 %) Storing new data : 0.000 s ( 0.365 %) Checking convergence : 0.000 s ( 0.507 %) Final printing : 0.003 s (61.298 %) Total time : 0.005 s Time for energy+gradient : 5.078 s Time for complete geometry iter : 5.728 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.705150 0.665103 0.023549 C -2.764109 0.221795 -0.828450 C -1.273753 0.179330 -0.599652 C -0.706933 -1.224233 -0.716343 C 0.603732 -1.409367 -0.462449 C 1.449055 -0.195849 -0.127630 C 2.884859 -0.542053 0.182137 C 3.601737 -0.172608 1.258221 C 0.738125 0.682533 0.938597 C -0.798834 0.772957 0.753174 H -4.772344 0.643718 -0.246746 H -3.465570 1.069872 1.020649 H -3.095501 -0.171351 -1.808672 H -0.807527 0.789141 -1.414941 H -1.374851 -2.070679 -0.947987 H 1.056822 -2.415428 -0.480546 H 1.481767 0.409269 -1.069027 H 3.383529 -1.167921 -0.582495 H 4.651994 -0.482120 1.374813 H 3.189215 0.454599 2.065506 H 1.203684 1.689334 0.920646 H 0.965329 0.262394 1.939111 H -1.301750 0.188940 1.549818 H -1.143529 1.822620 0.845681 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -7.001718 1.256863 0.044501 1 C 6.0000 0 12.011 -5.223408 0.419133 -1.565544 2 C 6.0000 0 12.011 -2.407044 0.338885 -1.133179 3 C 6.0000 0 12.011 -1.335910 -2.313464 -1.353692 4 C 6.0000 0 12.011 1.140888 -2.663317 -0.873901 5 C 6.0000 0 12.011 2.738317 -0.370101 -0.241186 6 C 6.0000 0 12.011 5.451594 -1.024331 0.344190 7 C 6.0000 0 12.011 6.806297 -0.326182 2.377693 8 C 6.0000 0 12.011 1.394854 1.289800 1.773691 9 C 6.0000 0 12.011 -1.509578 1.460676 1.423293 10 H 1.0000 0 1.008 -9.018423 1.216451 -0.466283 11 H 1.0000 0 1.008 -6.548978 2.021765 1.928748 12 H 1.0000 0 1.008 -5.849650 -0.323807 -3.417896 13 H 1.0000 0 1.008 -1.526004 1.491260 -2.673850 14 H 1.0000 0 1.008 -2.598091 -3.913017 -1.791435 15 H 1.0000 0 1.008 1.997105 -4.564497 -0.908100 16 H 1.0000 0 1.008 2.800134 0.773406 -2.020169 17 H 1.0000 0 1.008 6.393943 -2.207051 -1.100756 18 H 1.0000 0 1.008 8.790994 -0.911074 2.598019 19 H 1.0000 0 1.008 6.026743 0.859067 3.903241 20 H 1.0000 0 1.008 2.274634 3.192378 1.739768 21 H 1.0000 0 1.008 1.824208 0.495853 3.664388 22 H 1.0000 0 1.008 -2.459952 0.357045 2.928732 23 H 1.0000 0 1.008 -2.160956 3.444253 1.598106 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344612564721 0.00000000 0.00000000 C 2 1 0 1.508413696211 127.20382463 0.00000000 C 3 2 1 1.518186506154 112.53523187 121.37912224 C 4 3 2 1.347805954810 118.39678239 183.51606670 C 5 4 3 1.516344305337 118.27988979 357.64091531 C 6 5 4 1.509088188104 113.08708253 177.99509695 C 7 6 5 1.344752740541 127.47646726 231.43045645 C 6 5 4 1.553646004557 110.42002356 47.39693145 C 9 6 5 1.550742438737 113.85538318 321.77897593 H 1 2 3 1.101099755716 121.08857769 180.40750273 H 1 2 3 1.102472274081 122.82226554 0.58043459 H 2 1 3 1.106896869946 117.94954526 179.23780178 H 3 2 1 1.119790344640 106.59478763 238.35367273 H 4 3 2 1.102834836991 119.97349933 0.11905240 H 5 4 3 1.103529462273 121.42667066 176.75277557 H 6 5 4 1.119583190053 105.25822163 292.77614926 H 7 6 5 1.106817300080 114.61902022 51.79125989 H 8 7 6 1.101103622430 121.06310320 180.42245753 H 8 7 6 1.102393737173 122.87555978 0.00000000 H 9 6 5 1.109376273130 108.05663832 197.76324445 H 9 6 5 1.108677782253 108.13738799 83.65805068 H 10 9 6 1.108441292536 109.45240221 108.12528891 H 10 9 6 1.108677328775 110.69369656 226.22629886 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540949503553 0.00000000 0.00000000 C 2 1 0 2.850488782494 127.20382463 0.00000000 C 3 2 1 2.868956716846 112.53523187 121.37912224 C 4 3 2 2.546984136260 118.39678239 183.51606670 C 5 4 3 2.865475461818 118.27988979 357.64091531 C 6 5 4 2.851763387452 113.08708253 177.99509695 C 7 6 5 2.541214397462 127.47646726 231.43045645 C 6 5 4 2.935965457674 110.42002356 47.39693145 C 9 6 5 2.930478513461 113.85538318 321.77897593 H 1 2 3 2.080776984430 121.08857769 180.40750273 H 1 2 3 2.083370668255 122.82226554 0.58043459 H 2 1 3 2.091731942693 117.94954526 179.23780178 H 3 2 1 2.116097078779 106.59478763 238.35367273 H 4 3 2 2.084055812861 119.97349933 0.11905240 H 5 4 3 2.085368464409 121.42667066 176.75277557 H 6 5 4 2.115705613342 105.25822163 292.77614926 H 7 6 5 2.091581577438 114.61902022 51.79125989 H 8 7 6 2.080784291461 121.06310320 180.42245753 H 8 7 6 2.083222255007 122.87555978 0.00000000 H 9 6 5 2.096417335685 108.05663832 197.76324445 H 9 6 5 2.095097379222 108.13738799 83.65805068 H 10 9 6 2.094650478423 109.45240221 108.12528891 H 10 9 6 2.095096522272 110.69369656 226.22629886 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4736 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11875 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.484039320416 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.573e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104613 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6043321576126459 0.00e+00 5.73e-04 3.37e-03 9.42e-03 0.700 0.2 2 -388.6047279477238021 -3.96e-04 5.17e-04 3.04e-03 7.30e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6050372223305089 -3.09e-04 3.99e-04 2.28e-03 5.30e-03 0.700 0.2 4 -388.6052579929528861 -2.21e-04 9.83e-04 5.49e-03 3.76e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6057765746201653 -5.19e-04 3.81e-05 2.66e-04 1.28e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6057771290990672 -5.54e-07 3.41e-05 2.20e-04 8.06e-05 0.2 7 -388.6057772322163260 -1.03e-07 1.91e-05 1.54e-04 4.47e-05 0.1 8 -388.6057772309256393 1.29e-09 1.54e-05 1.07e-04 5.96e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60577727795641 Eh -10574.50080 eV Components: Nuclear Repulsion : 498.48403932041600 Eh 13564.44031 eV Electronic Energy : -887.08981659837241 Eh -24138.94111 eV One Electron Energy: -1511.10591753482140 Eh -41119.28248 eV Two Electron Energy: 624.01610093644899 Eh 16980.34137 eV Virial components: Potential Energy : -772.44998155216649 Eh -21019.43261 eV Kinetic Energy : 383.84420427421003 Eh 10444.93181 eV Virial Ratio : 2.01240496261432 DFT components: N(Alpha) : 37.000074432445 electrons N(Beta) : 37.000074432445 electrons N(Total) : 74.000148864890 electrons E(X) : -56.302116886909 Eh E(C) : -2.427762712654 Eh E(XC) : -58.729879599563 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2907e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0672e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5420e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2767e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.9614e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2428e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024401610 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630178887604 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000512788 0.000133260 0.000049655 2 C : -0.000435946 0.000057275 -0.000199829 3 C : -0.000182580 0.000052058 -0.000164019 4 C : -0.000105995 -0.000394418 -0.000244087 5 C : 0.000080790 -0.000428638 -0.000208825 6 C : 0.000234412 -0.000007565 -0.000096156 7 C : 0.000475846 -0.000076111 -0.000032332 8 C : 0.000481450 0.000017364 0.000215767 9 C : 0.000100094 0.000277285 0.000268770 10 C : -0.000124409 0.000266681 0.000258880 11 H : -0.000089740 0.000012680 0.000003698 12 H : -0.000130182 0.000030752 0.000026709 13 H : -0.000102881 0.000006296 -0.000064667 14 H : -0.000053165 0.000037416 -0.000087522 15 H : -0.000029207 -0.000146330 -0.000054453 16 H : 0.000009349 -0.000153119 -0.000042377 17 H : 0.000086463 0.000012979 -0.000066075 18 H : 0.000114656 -0.000029351 -0.000020918 19 H : 0.000082725 -0.000007716 0.000033304 20 H : 0.000118045 0.000003795 0.000066362 21 H : 0.000020071 0.000134849 0.000060515 22 H : 0.000011468 0.000045657 0.000115496 23 H : -0.000034996 0.000032500 0.000110524 24 H : -0.000013479 0.000122400 0.000071580 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0014690309 RMS gradient ... 0.0001731270 MAX gradient ... 0.0005127883 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000096526 -0.000706450 -0.000791740 2 C : 0.001034692 0.000186891 -0.000673089 3 C : 0.000795710 0.000705741 -0.001780065 4 C : 0.000319238 -0.000423468 0.000044123 5 C : -0.000264295 0.000099590 -0.000332734 6 C : 0.000054740 0.001373923 -0.000698033 7 C : -0.000354957 0.000264562 -0.001303512 8 C : 0.000188881 -0.000890781 -0.000431932 9 C : -0.000757721 0.000190094 0.000643573 10 C : -0.002196892 0.002189006 0.003270802 11 H : -0.000107960 0.000215611 0.000504693 12 H : -0.000678882 0.000320809 0.000706834 13 H : -0.001044547 0.000169834 -0.000292479 14 H : -0.000089215 -0.000414077 -0.000003637 15 H : 0.000052990 -0.000727433 0.000333411 16 H : -0.000392347 -0.001136475 0.000322916 17 H : 0.000086546 -0.000909164 0.000028985 18 H : 0.001009584 -0.000062463 0.000071071 19 H : 0.000042646 0.000297751 0.000516963 20 H : 0.000502186 0.000333840 0.000758924 21 H : 0.000674006 -0.000505832 0.000232971 22 H : 0.000453560 0.000549447 -0.000178900 23 H : 0.000588546 -0.001091704 -0.000898882 24 H : 0.000180018 -0.000029252 -0.000050263 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000985750 0.0001576279 0.0001853767 Norm of the Cartesian gradient ... 0.0067747585 RMS gradient ... 0.0007984129 MAX gradient ... 0.0032708020 ------- TIMINGS ------- Total SCF gradient time .... 0.950 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.028 sec ( 2.9%) RI-J Coulomb gradient .... 0.150 sec ( 15.8%) XC gradient .... 0.739 sec ( 77.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630178888 Eh Current gradient norm .... 0.006774758 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988579125 Lowest eigenvalues of augmented Hessian: -0.000383849 0.012206942 0.015394006 0.015796995 0.017815612 Length of the computed step .... 0.152443772 The final length of the internal step .... 0.152443772 Converting the step to Cartesian space: Initial RMS(Int)= 0.0141540489 Transforming coordinates: Iter 0: RMS(Cart)= 0.0284161875 RMS(Int)= 0.0141747094 done Storing new coordinates .... done The predicted energy change is .... -0.000196384 Previously predicted energy change .... -0.000780817 Actually observed energy change .... -0.000969701 Ratio of predicted to observed change .... 1.241906008 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0009697015 0.0000050000 NO RMS gradient 0.0005407109 0.0001000000 NO MAX gradient 0.0021048903 0.0003000000 NO RMS step 0.0141540489 0.0020000000 NO MAX step 0.0436778691 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.65 Max(Dihed) 2.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3446 0.000825 -0.0006 1.3440 2. B(C 2,C 1) 1.5084 0.000970 -0.0014 1.5070 3. B(C 3,C 2) 1.5182 0.001127 -0.0019 1.5163 4. B(C 4,C 3) 1.3478 -0.000200 -0.0009 1.3469 5. B(C 5,C 4) 1.5163 0.001062 -0.0018 1.5146 6. B(C 6,C 5) 1.5091 0.001256 -0.0014 1.5077 7. B(C 7,C 6) 1.3448 0.000997 -0.0007 1.3440 8. B(C 8,C 5) 1.5536 0.001448 -0.0005 1.5532 9. B(C 9,C 8) 1.5507 0.001402 0.0001 1.5508 10. B(C 9,C 2) 1.5518 0.002105 -0.0028 1.5490 11. B(H 10,C 0) 1.1011 -0.000023 -0.0001 1.1010 12. B(H 11,C 0) 1.1025 0.000609 -0.0008 1.1016 13. B(H 12,C 1) 1.1069 0.000512 -0.0005 1.1064 14. B(H 13,C 2) 1.1198 -0.000259 0.0009 1.1207 15. B(H 14,C 3) 1.1028 0.000457 -0.0004 1.1024 16. B(H 15,C 4) 1.1035 0.000870 -0.0007 1.1028 17. B(H 16,C 5) 1.1196 -0.000515 0.0010 1.1206 18. B(H 17,C 6) 1.1068 0.000441 -0.0004 1.1064 19. B(H 18,C 7) 1.1011 0.000012 -0.0001 1.1010 20. B(H 19,C 7) 1.1024 0.000558 -0.0008 1.1016 21. B(H 20,C 8) 1.1094 -0.000180 0.0000 1.1094 22. B(H 21,C 8) 1.1087 -0.000277 0.0004 1.1090 23. B(H 22,C 9) 1.1084 -0.000340 0.0007 1.1091 24. B(H 23,C 9) 1.1087 -0.000087 0.0003 1.1090 25. A(C 1,C 0,H 10) 121.09 0.000196 -0.14 120.95 26. A(H 10,C 0,H 11) 116.09 -0.000964 0.43 116.52 27. A(C 1,C 0,H 11) 122.82 0.000767 -0.29 122.53 28. A(C 0,C 1,H 12) 117.95 -0.001180 0.41 118.36 29. A(C 2,C 1,H 12) 114.84 0.000816 -0.43 114.41 30. A(C 0,C 1,C 2) 127.20 0.000364 0.02 127.22 31. A(C 9,C 2,H 13) 107.40 0.000333 -0.50 106.90 32. A(C 3,C 2,C 9) 107.84 -0.000256 0.61 108.45 33. A(C 1,C 2,H 13) 106.59 -0.000148 0.05 106.65 34. A(C 3,C 2,H 13) 106.98 0.000081 -0.31 106.67 35. A(C 1,C 2,C 9) 115.08 0.000004 0.05 115.13 36. A(C 1,C 2,C 3) 112.54 0.000017 0.01 112.55 37. A(C 4,C 3,H 14) 121.54 -0.000704 0.10 121.64 38. A(C 2,C 3,C 4) 118.40 0.000358 0.29 118.69 39. A(C 2,C 3,H 14) 119.97 0.000341 -0.39 119.59 40. A(C 5,C 4,H 15) 120.29 0.000696 -0.52 119.77 41. A(C 3,C 4,H 15) 121.43 -0.000804 0.13 121.56 42. A(C 3,C 4,C 5) 118.28 0.000107 0.39 118.67 43. A(C 4,C 5,C 8) 110.42 -0.000443 0.30 110.72 44. A(C 8,C 5,H 16) 106.55 0.000609 -0.55 106.00 45. A(C 6,C 5,H 16) 105.59 -0.000383 0.18 105.77 46. A(C 4,C 5,H 16) 105.26 -0.000117 0.11 105.37 47. A(C 4,C 5,C 6) 113.09 0.000132 -0.02 113.07 48. A(C 6,C 5,C 8) 115.10 0.000217 -0.07 115.03 49. A(C 7,C 6,H 17) 117.90 -0.001098 0.39 118.29 50. A(C 5,C 6,H 17) 114.62 0.000758 -0.40 114.22 51. A(C 5,C 6,C 7) 127.48 0.000340 0.01 127.49 52. A(C 6,C 7,H 19) 122.88 0.000682 -0.26 122.62 53. A(C 6,C 7,H 18) 121.06 0.000282 -0.17 120.90 54. A(H 18,C 7,H 19) 116.06 -0.000965 0.42 116.48 55. A(C 5,C 8,C 9) 113.86 0.000424 0.16 114.01 56. A(H 20,C 8,H 21) 105.81 -0.000507 0.18 105.99 57. A(C 9,C 8,H 21) 109.46 0.000560 -0.24 109.22 58. A(C 5,C 8,H 21) 108.14 -0.000479 0.22 108.36 59. A(C 9,C 8,H 20) 111.17 0.000277 -0.41 110.76 60. A(C 5,C 8,H 20) 108.06 -0.000372 0.11 108.16 61. A(C 2,C 9,C 8) 112.66 -0.000727 0.52 113.18 62. A(H 22,C 9,H 23) 107.33 0.000431 -0.65 106.68 63. A(C 8,C 9,H 23) 110.69 0.000047 -0.47 110.22 64. A(C 2,C 9,H 23) 109.86 0.000276 -0.05 109.81 65. A(C 8,C 9,H 22) 109.45 0.000138 0.25 109.70 66. A(C 2,C 9,H 22) 106.63 -0.000115 0.42 107.04 67. D(H 12,C 1,C 0,H 10) -0.35 0.000000 0.01 -0.34 68. D(C 2,C 1,C 0,H 11) 0.58 -0.000024 0.06 0.64 69. D(C 2,C 1,C 0,H 10) -179.59 0.000008 -0.03 -179.62 70. D(H 12,C 1,C 0,H 11) 179.82 -0.000032 0.10 179.92 71. D(C 3,C 2,C 1,C 0) 121.38 -0.000381 1.81 123.18 72. D(C 9,C 2,C 1,C 0) -2.71 -0.000048 0.92 -1.78 73. D(H 13,C 2,C 1,C 0) -121.65 -0.000365 1.47 -120.18 74. D(C 9,C 2,C 1,H 12) 178.04 -0.000027 0.87 178.91 75. D(C 3,C 2,C 1,H 12) -57.88 -0.000361 1.76 -56.12 76. D(H 14,C 3,C 2,C 9) 128.12 -0.000527 1.94 130.06 77. D(H 14,C 3,C 2,C 1) 0.12 -0.000346 1.41 1.53 78. D(C 4,C 3,C 2,C 1) -176.48 -0.000230 0.59 -175.89 79. D(C 4,C 3,C 2,C 9) -48.49 -0.000411 1.13 -47.36 80. D(C 4,C 3,C 2,H 13) 66.77 -0.000110 0.72 67.49 81. D(C 5,C 4,C 3,C 2) -2.36 -0.000136 0.21 -2.15 82. D(H 15,C 4,C 3,H 14) 0.21 -0.000085 0.11 0.31 83. D(H 15,C 4,C 3,C 2) 176.75 -0.000165 0.90 177.65 84. D(C 5,C 4,C 3,H 14) -178.91 -0.000056 -0.58 -179.49 85. D(C 8,C 5,C 4,H 15) -131.73 0.000337 -1.81 -133.54 86. D(C 8,C 5,C 4,C 3) 47.40 0.000294 -1.10 46.30 87. D(C 6,C 5,C 4,H 15) -1.13 0.000360 -1.65 -2.78 88. D(H 16,C 5,C 4,C 3) -67.22 -0.000146 -0.67 -67.90 89. D(C 6,C 5,C 4,C 3) 178.00 0.000317 -0.94 177.05 90. D(H 17,C 6,C 5,C 8) 180.00 0.000002 -1.03 178.97 91. D(H 17,C 6,C 5,C 4) 51.79 0.000315 -1.39 50.40 92. D(C 7,C 6,C 5,H 16) 116.85 0.000574 -1.75 115.10 93. D(C 7,C 6,C 5,C 8) -0.36 -0.000042 -1.16 -1.52 94. D(C 7,C 6,C 5,C 4) -128.57 0.000271 -1.52 -130.09 95. D(H 19,C 7,C 6,C 5) -0.01 -0.000029 0.14 0.13 96. D(H 18,C 7,C 6,H 17) 0.05 -0.000016 -0.05 0.00 97. D(H 18,C 7,C 6,C 5) -179.58 0.000022 0.09 -179.49 98. D(H 19,C 7,C 6,H 17) 179.62 -0.000068 0.01 179.63 99. D(H 20,C 8,C 5,H 16) -48.43 -0.000434 0.82 -47.62 100. D(H 20,C 8,C 5,C 6) 68.24 -0.000376 0.62 68.86 101. D(H 20,C 8,C 5,C 4) -162.24 -0.000407 0.82 -161.42 102. D(C 9,C 8,C 5,H 16) 75.58 -0.000063 0.48 76.06 103. D(C 9,C 8,C 5,C 6) -167.75 -0.000005 0.29 -167.46 104. D(C 9,C 8,C 5,C 4) -38.22 -0.000036 0.48 -37.74 105. D(H 22,C 9,C 8,H 21) -13.02 -0.000671 1.59 -11.43 106. D(H 22,C 9,C 8,H 20) -129.55 -0.000555 1.77 -127.79 107. D(H 22,C 9,C 8,C 5) 108.13 -0.000590 1.82 109.94 108. D(C 2,C 9,C 8,H 20) 112.00 -0.000046 0.79 112.79 109. D(C 2,C 9,C 8,C 5) -10.32 -0.000081 0.84 -9.48 110. D(H 22,C 9,C 2,H 13) 177.59 0.000322 -2.22 175.37 111. D(H 22,C 9,C 2,C 3) -67.43 0.000456 -2.50 -69.93 112. D(C 2,C 9,C 8,H 21) -131.46 -0.000162 0.61 -130.85 113. D(H 22,C 9,C 2,C 1) 59.10 0.000272 -1.97 57.13 114. D(C 8,C 9,C 2,H 13) -62.32 -0.000010 -1.37 -63.70 115. D(C 8,C 9,C 2,C 3) 52.66 0.000124 -1.66 51.01 116. D(C 8,C 9,C 2,C 1) 179.18 -0.000060 -1.12 178.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.328 %) Internal coordinates : 0.000 s ( 0.410 %) B/P matrices and projection : 0.001 s (16.984 %) Hessian update/contruction : 0.000 s ( 4.548 %) Making the step : 0.001 s (13.788 %) Converting the step to Cartesian: 0.000 s ( 1.434 %) Storing new data : 0.000 s ( 0.389 %) Checking convergence : 0.000 s ( 0.471 %) Final printing : 0.003 s (61.647 %) Total time : 0.005 s Time for energy+gradient : 5.612 s Time for complete geometry iter : 6.297 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.706258 0.662890 0.038788 C -2.772058 0.205410 -0.812283 C -1.280590 0.175205 -0.598486 C -0.702027 -1.219958 -0.732531 C 0.608735 -1.402653 -0.482310 C 1.454813 -0.197822 -0.126708 C 2.883770 -0.553760 0.196777 C 3.598148 -0.175001 1.270369 C 0.739832 0.681466 0.935476 C -0.795835 0.779421 0.742805 H -4.775269 0.629574 -0.222563 H -3.453380 1.090776 1.021929 H -3.103531 -0.211880 -1.781865 H -0.826487 0.791833 -1.416719 H -1.365438 -2.062621 -0.987859 H 1.071454 -2.402660 -0.528095 H 1.498801 0.420223 -1.060396 H 3.374253 -1.195001 -0.559803 H 4.644521 -0.494155 1.394449 H 3.183123 0.467204 2.063373 H 1.203484 1.689226 0.919154 H 0.955830 0.262137 1.939215 H -1.310390 0.224736 1.553801 H -1.125501 1.835406 0.820448 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -7.003813 1.252680 0.073299 1 C 6.0000 0 12.011 -5.238430 0.388169 -1.534992 2 C 6.0000 0 12.011 -2.419965 0.331089 -1.130976 3 C 6.0000 0 12.011 -1.326639 -2.305386 -1.384284 4 C 6.0000 0 12.011 1.150342 -2.650631 -0.911434 5 C 6.0000 0 12.011 2.749198 -0.373830 -0.239443 6 C 6.0000 0 12.011 5.449536 -1.046454 0.371854 7 C 6.0000 0 12.011 6.799514 -0.330704 2.400650 8 C 6.0000 0 12.011 1.398081 1.287785 1.767793 9 C 6.0000 0 12.011 -1.503911 1.472891 1.403698 10 H 1.0000 0 1.008 -9.023950 1.189722 -0.420584 11 H 1.0000 0 1.008 -6.525942 2.061268 1.931166 12 H 1.0000 0 1.008 -5.864824 -0.400395 -3.367237 13 H 1.0000 0 1.008 -1.561834 1.496347 -2.677211 14 H 1.0000 0 1.008 -2.580304 -3.897790 -1.866784 15 H 1.0000 0 1.008 2.024754 -4.540369 -0.997955 16 H 1.0000 0 1.008 2.832323 0.794106 -2.003857 17 H 1.0000 0 1.008 6.376413 -2.258224 -1.057874 18 H 1.0000 0 1.008 8.776873 -0.933818 2.635128 19 H 1.0000 0 1.008 6.015231 0.882888 3.899210 20 H 1.0000 0 1.008 2.274254 3.192175 1.736949 21 H 1.0000 0 1.008 1.806258 0.495367 3.664585 22 H 1.0000 0 1.008 -2.476279 0.424689 2.936258 23 H 1.0000 0 1.008 -2.126888 3.468414 1.550421 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344001013940 0.00000000 0.00000000 C 2 1 0 1.507015689198 127.22195793 0.00000000 C 3 2 1 1.516305653932 112.55219853 123.17328272 C 4 3 2 1.346879737375 118.66662382 184.11899624 C 5 4 3 1.514569218536 118.64368709 357.84694605 C 6 5 4 1.507731089053 113.08010686 177.05022385 C 7 6 5 1.344021674082 127.48869567 229.91259053 C 6 5 4 1.553248353586 110.71639004 46.28492262 C 3 2 1 1.548911681829 115.13600646 358.22187119 H 1 2 3 1.100998771591 120.94922745 180.37745244 H 1 2 3 1.101635265788 122.53247462 0.64107890 H 2 1 3 1.106388702376 118.36388523 179.27858813 H 3 2 1 1.120689437105 106.64325584 239.82840453 H 4 3 2 1.102446374359 119.61409213 1.51752371 H 5 4 3 1.102822600762 121.57473843 177.66084963 H 6 5 4 1.120574564250 105.36978120 292.10636745 H 7 6 5 1.106424857729 114.22062672 50.40102922 H 8 7 6 1.100977775471 120.89673366 180.50860017 H 8 7 6 1.101602197012 122.61964122 0.13326260 H 9 6 5 1.109422810987 108.16691951 198.59695705 H 9 6 5 1.109046432559 108.37422950 84.11644949 H 10 3 2 1.109123721509 107.03221600 57.12883031 H 10 3 2 1.108968893803 109.81874001 301.68731306 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539793840059 0.00000000 0.00000000 C 2 1 0 2.847846932107 127.22195793 0.00000000 C 3 2 1 2.865402421248 112.55219853 123.17328272 C 4 3 2 2.545233838967 118.66662382 184.11899624 C 5 4 3 2.862121033900 118.64368709 357.84694605 C 6 5 4 2.849198841909 113.08010686 177.05022385 C 7 6 5 2.539832882069 127.48869567 229.91259053 C 6 5 4 2.935214006242 110.71639004 46.28492262 C 3 2 1 2.927018884288 115.13600646 358.22187119 H 1 2 3 2.080586152091 120.94922745 180.37745244 H 1 2 3 2.081788951808 122.53247462 0.64107890 H 2 1 3 2.090771645155 118.36388523 179.27858813 H 3 2 1 2.117796117306 106.64325584 239.82840453 H 4 3 2 2.083321724873 119.61409213 1.51752371 H 5 4 3 2.084032689739 121.57473843 177.66084963 H 6 5 4 2.117579039071 105.36978120 292.10636745 H 7 6 5 2.090839968871 114.22062672 50.40102922 H 8 7 6 2.080546475174 120.89673366 180.50860017 H 8 7 6 2.081726460878 122.61964122 0.13326260 H 9 6 5 2.096505279491 108.16691951 198.59695705 H 9 6 5 2.095794027339 108.37422950 84.11644949 H 10 3 2 2.095940082288 107.03221600 57.12883031 H 10 3 2 2.095647500326 109.81874001 301.68731306 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11876 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 48 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.489979614394 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.487e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104607 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6052298650369607 0.00e+00 3.96e-04 2.17e-03 6.37e-03 0.700 0.2 2 -388.6054500746108147 -2.20e-04 3.64e-04 2.10e-03 5.05e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6056242656624704 -1.74e-04 2.83e-04 1.66e-03 3.75e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6057491467866498 -1.25e-04 6.99e-04 4.11e-03 2.70e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -388.6060426048691738 -2.93e-04 5.22e-05 2.57e-04 1.02e-04 0.1 6 -388.6060430641046537 -4.59e-07 1.51e-05 1.34e-04 1.93e-05 0.1 7 -388.6060430399286929 2.42e-08 9.12e-06 1.01e-04 4.07e-05 0.1 8 -388.6060430811409674 -4.12e-08 7.91e-06 7.11e-05 1.45e-05 0.1 9 -388.6060430747201622 6.42e-09 5.41e-06 3.84e-05 1.74e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60604308839021 Eh -10574.50803 eV Components: Nuclear Repulsion : 498.48997961439414 Eh 13564.60196 eV Electronic Energy : -887.09602270278435 Eh -24139.10999 eV One Electron Energy: -1511.11041837513221 Eh -41119.40495 eV Two Electron Energy: 624.01439567234786 Eh 16980.29497 eV Virial components: Potential Energy : -772.47161398318246 Eh -21020.02125 eV Kinetic Energy : 383.86557089479226 Eh 10445.51322 eV Virial Ratio : 2.01234930286284 DFT components: N(Alpha) : 37.000068187035 electrons N(Beta) : 37.000068187035 electrons N(Total) : 74.000136374070 electrons E(X) : -56.307065410337 Eh E(C) : -2.428056842699 Eh E(XC) : -58.735122253036 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4208e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8443e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.4126e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7035e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7427e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8896e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024390102 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630433190794 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000511244 0.000131877 0.000053311 2 C : -0.000436423 0.000052553 -0.000194901 3 C : -0.000185331 0.000051380 -0.000164221 4 C : -0.000106516 -0.000392601 -0.000251030 5 C : 0.000084543 -0.000426351 -0.000215281 6 C : 0.000236630 -0.000008200 -0.000095409 7 C : 0.000473796 -0.000079176 -0.000028298 8 C : 0.000479229 0.000016720 0.000218154 9 C : 0.000101152 0.000277983 0.000268359 10 C : -0.000124396 0.000271090 0.000255959 11 H : -0.000089722 0.000012336 0.000004397 12 H : -0.000129722 0.000030542 0.000026896 13 H : -0.000103185 0.000004395 -0.000062821 14 H : -0.000053626 0.000037036 -0.000087258 15 H : -0.000029072 -0.000144358 -0.000055953 16 H : 0.000010353 -0.000150873 -0.000044382 17 H : 0.000086821 0.000013521 -0.000065539 18 H : 0.000113830 -0.000030556 -0.000019386 19 H : 0.000082478 -0.000007961 0.000033879 20 H : 0.000117552 0.000003677 0.000066374 21 H : 0.000020055 0.000134549 0.000060382 22 H : 0.000011107 0.000045055 0.000115697 23 H : -0.000035693 0.000033787 0.000110989 24 H : -0.000012615 0.000123575 0.000070081 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0014686467 RMS gradient ... 0.0001730817 MAX gradient ... 0.0005112440 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000002457 -0.000521679 -0.000084099 2 C : 0.000421101 0.000472746 -0.000125277 3 C : -0.000912049 -0.000653216 -0.001079855 4 C : 0.001169883 -0.000076995 -0.000038268 5 C : -0.001064801 0.000377211 -0.000403781 6 C : 0.001103265 -0.000872902 -0.000709923 7 C : 0.000070769 0.000474363 -0.000165673 8 C : -0.000078923 -0.000434690 -0.000040963 9 C : 0.000109004 0.000476944 0.000152528 10 C : -0.001442925 0.000940081 0.001157178 11 H : -0.000017604 0.000016566 0.000091309 12 H : -0.000198894 0.000136670 0.000177126 13 H : -0.000206765 0.000122306 -0.000165855 14 H : 0.000362306 -0.000168381 0.000222636 15 H : -0.000136252 -0.000156268 0.000203368 16 H : -0.000020648 -0.000405568 0.000199034 17 H : -0.000251296 -0.000134128 0.000134073 18 H : 0.000201205 0.000062944 -0.000117589 19 H : 0.000006322 0.000055635 0.000095112 20 H : 0.000186803 0.000116876 0.000195420 21 H : 0.000219974 -0.000119721 0.000024020 22 H : 0.000034288 0.000541467 0.000171260 23 H : -0.000057444 -0.000287737 -0.000327525 24 H : 0.000500223 0.000037477 0.000435744 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001378376 0.0000547604 0.0001160823 Norm of the Cartesian gradient ... 0.0039243363 RMS gradient ... 0.0004624875 MAX gradient ... 0.0014429245 ------- TIMINGS ------- Total SCF gradient time .... 0.849 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.047 sec ( 5.5%) RI-J Coulomb gradient .... 0.189 sec ( 22.3%) XC gradient .... 0.567 sec ( 66.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630433191 Eh Current gradient norm .... 0.003924336 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.993343843 Lowest eigenvalues of augmented Hessian: -0.000132100 0.007636650 0.015428809 0.015806116 0.018173995 Length of the computed step .... 0.115958689 The final length of the internal step .... 0.115958689 Converting the step to Cartesian space: Initial RMS(Int)= 0.0107664940 Transforming coordinates: Iter 0: RMS(Cart)= 0.0212566485 RMS(Int)= 0.8231461271 done Storing new coordinates .... done The predicted energy change is .... -0.000066938 Previously predicted energy change .... -0.000196384 Actually observed energy change .... -0.000254303 Ratio of predicted to observed change .... 1.294924972 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002543032 0.0000050000 NO RMS gradient 0.0002871818 0.0001000000 NO MAX gradient 0.0012115386 0.0003000000 NO RMS step 0.0107664940 0.0020000000 NO MAX step 0.0310026422 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.36 Max(Dihed) 1.78 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3440 0.000139 -0.0003 1.3437 2. B(C 2,C 1) 1.5070 0.000019 -0.0003 1.5067 3. B(C 3,C 2) 1.5163 0.000344 -0.0010 1.5153 4. B(C 4,C 3) 1.3469 -0.000604 0.0002 1.3471 5. B(C 5,C 4) 1.5146 0.000355 -0.0010 1.5136 6. B(C 6,C 5) 1.5077 0.000294 -0.0007 1.5071 7. B(C 7,C 6) 1.3440 0.000187 -0.0003 1.3437 8. B(C 8,C 5) 1.5532 0.001212 -0.0020 1.5512 9. B(C 9,C 8) 1.5508 0.001040 -0.0014 1.5494 10. B(C 9,C 2) 1.5489 0.001198 -0.0026 1.5463 11. B(H 10,C 0) 1.1010 -0.000005 -0.0000 1.1010 12. B(H 11,C 0) 1.1016 0.000165 -0.0005 1.1012 13. B(H 12,C 1) 1.1064 0.000162 -0.0003 1.1061 14. B(H 13,C 2) 1.1207 -0.000108 0.0005 1.1212 15. B(H 14,C 3) 1.1024 0.000155 -0.0003 1.1022 16. B(H 15,C 4) 1.1028 0.000352 -0.0006 1.1022 17. B(H 16,C 5) 1.1206 -0.000197 0.0007 1.1212 18. B(H 17,C 6) 1.1064 0.000133 -0.0003 1.1062 19. B(H 18,C 7) 1.1010 0.000001 -0.0001 1.1009 20. B(H 19,C 7) 1.1016 0.000139 -0.0004 1.1012 21. B(H 20,C 8) 1.1094 -0.000016 -0.0000 1.1094 22. B(H 21,C 8) 1.1090 -0.000044 0.0001 1.1092 23. B(H 22,C 9) 1.1091 -0.000071 0.0003 1.1094 24. B(H 23,C 9) 1.1090 -0.000081 0.0003 1.1092 25. A(C 1,C 0,H 10) 120.95 -0.000045 -0.04 120.90 26. A(H 10,C 0,H 11) 116.52 -0.000234 0.20 116.72 27. A(C 1,C 0,H 11) 122.53 0.000279 -0.16 122.37 28. A(C 0,C 1,H 12) 118.36 -0.000333 0.21 118.57 29. A(C 2,C 1,H 12) 114.41 0.000043 -0.17 114.24 30. A(C 0,C 1,C 2) 127.22 0.000289 -0.03 127.19 31. A(C 9,C 2,H 13) 106.91 -0.000198 -0.08 106.82 32. A(C 3,C 2,C 9) 108.42 -0.000027 0.33 108.76 33. A(C 1,C 2,H 13) 106.64 0.000215 -0.09 106.55 34. A(C 3,C 2,H 13) 106.69 -0.000119 -0.09 106.59 35. A(C 1,C 2,C 9) 115.14 0.000042 -0.06 115.07 36. A(C 1,C 2,C 3) 112.55 0.000063 -0.03 112.52 37. A(C 4,C 3,H 14) 121.67 -0.000195 0.06 121.73 38. A(C 2,C 3,C 4) 118.67 0.000395 0.07 118.74 39. A(C 2,C 3,H 14) 119.61 -0.000205 -0.11 119.51 40. A(C 5,C 4,H 15) 119.78 0.000028 -0.22 119.57 41. A(C 3,C 4,H 15) 121.57 -0.000247 0.07 121.65 42. A(C 3,C 4,C 5) 118.64 0.000219 0.15 118.79 43. A(C 4,C 5,C 8) 110.72 -0.000255 0.16 110.88 44. A(C 8,C 5,H 16) 106.00 -0.000085 -0.10 105.90 45. A(C 6,C 5,H 16) 105.77 0.000015 0.04 105.81 46. A(C 4,C 5,H 16) 105.37 -0.000093 0.12 105.49 47. A(C 4,C 5,C 6) 113.08 0.000276 -0.12 112.96 48. A(C 6,C 5,C 8) 115.04 0.000112 -0.10 114.94 49. A(C 7,C 6,H 17) 118.29 -0.000290 0.18 118.47 50. A(C 5,C 6,H 17) 114.22 -0.000068 -0.13 114.09 51. A(C 5,C 6,C 7) 127.49 0.000359 -0.05 127.44 52. A(C 6,C 7,H 19) 122.62 0.000275 -0.15 122.47 53. A(C 6,C 7,H 18) 120.90 -0.000022 -0.06 120.84 54. A(H 18,C 7,H 19) 116.48 -0.000253 0.21 116.69 55. A(C 5,C 8,C 9) 113.99 0.000193 0.02 114.02 56. A(H 20,C 8,H 21) 105.98 -0.000283 0.18 106.16 57. A(C 9,C 8,H 21) 109.22 0.000001 -0.10 109.12 58. A(C 5,C 8,H 21) 108.37 0.000107 -0.03 108.35 59. A(C 9,C 8,H 20) 110.77 0.000115 -0.17 110.60 60. A(C 5,C 8,H 20) 108.17 -0.000167 0.10 108.27 61. A(C 2,C 9,C 8) 113.13 -0.000472 0.36 113.49 62. A(H 22,C 9,H 23) 106.68 0.000002 -0.28 106.41 63. A(C 8,C 9,H 23) 110.23 -0.000629 -0.06 110.17 64. A(C 2,C 9,H 23) 109.82 0.000917 -0.24 109.57 65. A(C 8,C 9,H 22) 109.69 0.000204 0.00 109.70 66. A(C 2,C 9,H 22) 107.03 0.000025 0.20 107.23 67. D(H 12,C 1,C 0,H 10) -0.34 -0.000024 0.07 -0.28 68. D(C 2,C 1,C 0,H 11) 0.64 0.000079 -0.15 0.49 69. D(C 2,C 1,C 0,H 10) -179.62 0.000063 -0.14 -179.77 70. D(H 12,C 1,C 0,H 11) 179.92 -0.000008 0.06 179.98 71. D(C 3,C 2,C 1,C 0) 123.17 -0.000233 1.78 124.95 72. D(C 9,C 2,C 1,C 0) -1.78 -0.000285 1.39 -0.39 73. D(H 13,C 2,C 1,C 0) -120.17 -0.000210 1.59 -118.58 74. D(C 9,C 2,C 1,H 12) 178.92 -0.000199 1.18 180.09 75. D(C 3,C 2,C 1,H 12) -56.13 -0.000147 1.56 -54.57 76. D(H 14,C 3,C 2,C 9) 130.06 -0.000220 1.33 131.39 77. D(H 14,C 3,C 2,C 1) 1.52 -0.000302 1.17 2.68 78. D(C 4,C 3,C 2,C 1) -175.88 -0.000179 0.39 -175.49 79. D(C 4,C 3,C 2,C 9) -47.34 -0.000097 0.55 -46.78 80. D(C 4,C 3,C 2,H 13) 67.49 -0.000400 0.59 68.07 81. D(C 5,C 4,C 3,C 2) -2.15 -0.000146 0.26 -1.89 82. D(H 15,C 4,C 3,H 14) 0.32 -0.000055 0.01 0.33 83. D(H 15,C 4,C 3,C 2) 177.66 -0.000180 0.78 178.44 84. D(C 5,C 4,C 3,H 14) -179.50 -0.000021 -0.51 -180.01 85. D(C 8,C 5,C 4,H 15) -133.53 0.000029 -1.06 -134.59 86. D(C 8,C 5,C 4,C 3) 46.28 -0.000005 -0.54 45.75 87. D(C 6,C 5,C 4,H 15) -2.77 0.000197 -1.14 -3.91 88. D(H 16,C 5,C 4,C 3) -67.89 0.000265 -0.57 -68.46 89. D(C 6,C 5,C 4,C 3) 177.05 0.000163 -0.62 176.43 90. D(H 17,C 6,C 5,C 8) 178.97 0.000148 -1.12 177.85 91. D(H 17,C 6,C 5,C 4) 50.40 0.000153 -1.17 49.23 92. D(C 7,C 6,C 5,H 16) 115.10 0.000147 -1.40 113.70 93. D(C 7,C 6,C 5,C 8) -1.52 0.000180 -1.24 -2.76 94. D(C 7,C 6,C 5,C 4) -130.09 0.000185 -1.29 -131.38 95. D(H 19,C 7,C 6,C 5) 0.13 -0.000067 0.17 0.30 96. D(H 18,C 7,C 6,H 17) 0.00 0.000016 -0.05 -0.05 97. D(H 18,C 7,C 6,C 5) -179.49 -0.000018 0.08 -179.42 98. D(H 19,C 7,C 6,H 17) 179.63 -0.000033 0.04 179.67 99. D(H 20,C 8,C 5,H 16) -47.62 -0.000170 0.25 -47.38 100. D(H 20,C 8,C 5,C 6) 68.86 -0.000146 0.17 69.03 101. D(H 20,C 8,C 5,C 4) -161.40 0.000107 0.08 -161.33 102. D(C 9,C 8,C 5,H 16) 76.06 -0.000015 0.11 76.17 103. D(C 9,C 8,C 5,C 6) -167.45 0.000009 0.03 -167.42 104. D(C 9,C 8,C 5,C 4) -37.72 0.000262 -0.06 -37.78 105. D(H 22,C 9,C 8,H 21) -11.42 -0.000472 1.35 -10.08 106. D(H 22,C 9,C 8,H 20) -127.79 -0.000194 1.28 -126.51 107. D(H 22,C 9,C 8,C 5) 109.95 -0.000203 1.26 111.21 108. D(C 2,C 9,C 8,H 20) 112.79 -0.000059 0.80 113.59 109. D(C 2,C 9,C 8,C 5) -9.47 -0.000068 0.78 -8.69 110. D(H 22,C 9,C 2,H 13) 175.38 0.000121 -1.41 173.97 111. D(H 22,C 9,C 2,C 3) -69.94 -0.000131 -1.38 -71.33 112. D(C 2,C 9,C 8,H 21) -130.84 -0.000337 0.87 -129.98 113. D(H 22,C 9,C 2,C 1) 57.13 -0.000036 -1.19 55.94 114. D(C 8,C 9,C 2,H 13) -63.69 0.000103 -1.06 -64.75 115. D(C 8,C 9,C 2,C 3) 50.99 -0.000149 -1.03 49.96 116. D(C 8,C 9,C 2,C 1) 178.07 -0.000054 -0.84 177.22 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.515 %) Internal coordinates : 0.000 s ( 0.618 %) B/P matrices and projection : 0.001 s (17.877 %) Hessian update/contruction : 0.000 s ( 4.036 %) Making the step : 0.001 s (13.447 %) Converting the step to Cartesian: 0.000 s ( 1.322 %) Storing new data : 0.000 s ( 0.343 %) Checking convergence : 0.000 s ( 0.447 %) Final printing : 0.004 s (61.377 %) Total time : 0.006 s Time for energy+gradient : 5.319 s Time for complete geometry iter : 5.968 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.703782 0.670971 0.046500 C -2.776293 0.193018 -0.800240 C -1.283442 0.170670 -0.597646 C -0.698712 -1.219703 -0.742620 C 0.613280 -1.399429 -0.495397 C 1.456481 -0.198019 -0.125703 C 2.881582 -0.559348 0.205657 C 3.595389 -0.169825 1.275364 C 0.739020 0.675274 0.936862 C -0.793928 0.778936 0.736995 H -4.774510 0.631329 -0.206605 H -3.440554 1.121475 1.016221 H -3.111213 -0.246910 -1.758185 H -0.840381 0.791802 -1.419256 H -1.357496 -2.059980 -1.015922 H 1.083302 -2.394180 -0.561498 H 1.508237 0.428561 -1.054076 H 3.367375 -1.212988 -0.542928 H 4.639539 -0.493657 1.405432 H 3.179345 0.484312 2.057450 H 1.202690 1.683082 0.929307 H 0.946786 0.247275 1.938808 H -1.314943 0.239589 1.554598 H -1.117772 1.837741 0.803846 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.999133 1.267952 0.087872 1 C 6.0000 0 12.011 -5.246434 0.364751 -1.512234 2 C 6.0000 0 12.011 -2.425354 0.322519 -1.129387 3 C 6.0000 0 12.011 -1.320375 -2.304904 -1.403349 4 C 6.0000 0 12.011 1.158931 -2.644537 -0.936164 5 C 6.0000 0 12.011 2.752350 -0.374201 -0.237544 6 C 6.0000 0 12.011 5.445400 -1.057015 0.388636 7 C 6.0000 0 12.011 6.794300 -0.320923 2.410088 8 C 6.0000 0 12.011 1.396546 1.276082 1.770413 9 C 6.0000 0 12.011 -1.500306 1.471975 1.392720 10 H 1.0000 0 1.008 -9.022517 1.193039 -0.390428 11 H 1.0000 0 1.008 -6.501704 2.119280 1.920380 12 H 1.0000 0 1.008 -5.879340 -0.466593 -3.322487 13 H 1.0000 0 1.008 -1.588091 1.496289 -2.682005 14 H 1.0000 0 1.008 -2.565295 -3.892798 -1.919815 15 H 1.0000 0 1.008 2.047144 -4.524345 -1.061078 16 H 1.0000 0 1.008 2.850155 0.809864 -1.991915 17 H 1.0000 0 1.008 6.363416 -2.292215 -1.025986 18 H 1.0000 0 1.008 8.767457 -0.932876 2.655882 19 H 1.0000 0 1.008 6.008091 0.915217 3.888017 20 H 1.0000 0 1.008 2.272755 3.180564 1.756135 21 H 1.0000 0 1.008 1.789165 0.467283 3.663816 22 H 1.0000 0 1.008 -2.484882 0.452758 2.937764 23 H 1.0000 0 1.008 -2.112282 3.472828 1.519048 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343742096401 0.00000000 0.00000000 C 2 1 0 1.506701382099 127.18780977 0.00000000 C 3 2 1 1.515275951451 112.52508583 124.94056501 C 4 3 2 1.347124542453 118.73015384 184.51907006 C 5 4 3 1.513620902634 118.78180401 358.10637429 C 6 5 4 1.507073364587 112.96539236 176.42836310 C 7 6 5 1.343696823052 127.43536053 228.62019161 C 6 5 4 1.551268422708 110.88458055 45.74268995 C 3 2 1 1.546246585738 115.08092525 359.61387692 H 1 2 3 1.100951318306 120.90435689 180.23135921 H 1 2 3 1.101181980696 122.37319053 0.48795306 H 2 1 3 1.106058764108 118.56934807 179.49250555 H 3 2 1 1.121227449525 106.54548476 241.42016266 H 4 3 2 1.102159810786 119.51282665 2.68057711 H 5 4 3 1.102188721750 121.64982756 178.44531293 H 6 5 4 1.121230700185 105.48849819 291.54162197 H 7 6 5 1.106173567531 114.08908973 49.22928592 H 8 7 6 1.100923943004 120.83824442 180.58564698 H 8 7 6 1.101202617581 122.47230363 0.30285467 H 9 6 5 1.109380285249 108.26683576 198.67811220 H 9 6 5 1.109164018216 108.35412221 83.94426323 H 10 3 2 1.109425560015 107.22882119 55.93467917 H 10 3 2 1.109239795356 109.57795673 300.83243919 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539304556820 0.00000000 0.00000000 C 2 1 0 2.847252977769 127.18780977 0.00000000 C 3 2 1 2.863456565560 112.52508583 124.94056501 C 4 3 2 2.545696453520 118.73015384 184.51907006 C 5 4 3 2.860328976556 118.78180401 358.10637429 C 6 5 4 2.847955922797 112.96539236 176.42836310 C 7 6 5 2.539219002589 127.43536053 228.62019161 C 6 5 4 2.931472479119 110.88458055 45.74268995 C 3 2 1 2.921982582556 115.08092525 359.61387692 H 1 2 3 2.080496478379 120.90435689 180.23135921 H 1 2 3 2.080932367124 122.37319053 0.48795306 H 2 1 3 2.090148152187 118.56934807 179.49250555 H 3 2 1 2.118812813436 106.54548476 241.42016266 H 4 3 2 2.082780198200 119.51282665 2.68057711 H 5 4 3 2.082834832004 121.64982756 178.44531293 H 6 5 4 2.118818956295 105.48849819 291.54162197 H 7 6 5 2.090365099216 114.08908973 49.22928592 H 8 7 6 2.080444746554 120.83824442 180.58564698 H 8 7 6 2.080971365185 122.47230363 0.30285467 H 9 6 5 2.096424917491 108.26683576 198.67811220 H 9 6 5 2.096016232027 108.35412221 83.94426323 H 10 3 2 2.096510474400 107.22882119 55.93467917 H 10 3 2 2.096159430071 109.57795673 300.83243919 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4734 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11877 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.637669046187 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.402e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104602 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6055667010237471 0.00e+00 3.10e-04 1.89e-03 7.56e-03 0.700 0.1 2 -388.6057183424583741 -1.52e-04 2.89e-04 1.87e-03 5.99e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6058388179254166 -1.20e-04 2.26e-04 1.50e-03 4.43e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6059252368498278 -8.64e-05 5.59e-04 3.73e-03 3.19e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -388.6061282294396619 -2.03e-04 4.01e-05 1.93e-04 8.28e-05 0.2 6 -388.6061285343154736 -3.05e-07 1.28e-05 9.22e-05 1.38e-05 0.1 7 -388.6061285139161896 2.04e-08 7.71e-06 6.83e-05 2.92e-05 0.1 8 -388.6061285460107797 -3.21e-08 7.46e-06 4.69e-05 1.51e-05 0.1 9 -388.6061285425516303 3.46e-09 4.92e-06 3.17e-05 2.01e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60612855161418 Eh -10574.51036 eV Components: Nuclear Repulsion : 498.63766904618655 Eh 13568.62079 eV Electronic Energy : -887.24379759780072 Eh -24143.13115 eV One Electron Energy: -1511.40077272857729 Eh -41127.30590 eV Two Electron Energy: 624.15697513077657 Eh 16984.17475 eV Virial components: Potential Energy : -772.48809067319553 Eh -21020.46961 eV Kinetic Energy : 383.88196212158130 Eh 10445.95925 eV Virial Ratio : 2.01230629958210 DFT components: N(Alpha) : 37.000058854395 electrons N(Beta) : 37.000058854395 electrons N(Total) : 74.000117708789 electrons E(X) : -56.310864266392 Eh E(C) : -2.428394709721 Eh E(XC) : -58.739258976113 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4591e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1747e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9157e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1929e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0109e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0131e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024394097 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630522649026 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000509286 0.000133252 0.000054984 2 C : -0.000437014 0.000049471 -0.000191372 3 C : -0.000187041 0.000050627 -0.000164396 4 C : -0.000107257 -0.000391595 -0.000255281 5 C : 0.000087346 -0.000424445 -0.000219265 6 C : 0.000237787 -0.000008241 -0.000094613 7 C : 0.000472718 -0.000080449 -0.000025770 8 C : 0.000477907 0.000018000 0.000218928 9 C : 0.000102033 0.000276259 0.000269645 10 C : -0.000125313 0.000272308 0.000254199 11 H : -0.000089737 0.000012423 0.000004763 12 H : -0.000129237 0.000031132 0.000026716 13 H : -0.000103503 0.000002885 -0.000061399 14 H : -0.000053962 0.000036774 -0.000087428 15 H : -0.000029186 -0.000143163 -0.000057081 16 H : 0.000011302 -0.000149499 -0.000045937 17 H : 0.000087038 0.000014064 -0.000065233 18 H : 0.000113382 -0.000031289 -0.000018413 19 H : 0.000082530 -0.000007910 0.000034175 20 H : 0.000117292 0.000004140 0.000066106 21 H : 0.000020057 0.000133676 0.000060936 22 H : 0.000010978 0.000043804 0.000115790 23 H : -0.000036161 0.000034040 0.000110989 24 H : -0.000012673 0.000123735 0.000068956 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0014677918 RMS gradient ... 0.0001729809 MAX gradient ... 0.0005092856 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000084818 -0.000284377 0.000261087 2 C : 0.000125367 0.000397260 0.000036187 3 C : -0.001027114 -0.000606090 -0.000411757 4 C : 0.000518504 0.000047969 0.000133623 5 C : -0.000402665 0.000176680 -0.000137582 6 C : 0.000868608 -0.001317349 -0.000295907 7 C : 0.000043106 0.000415702 0.000278474 8 C : -0.000199083 -0.000109989 0.000108453 9 C : 0.000330941 0.000355845 -0.000169342 10 C : -0.000462002 -0.000185293 -0.000074149 11 H : 0.000015145 -0.000078533 -0.000083592 12 H : 0.000051613 0.000019854 -0.000101156 13 H : 0.000173377 0.000113605 -0.000051134 14 H : 0.000377011 0.000009759 0.000192075 15 H : -0.000138105 0.000151772 0.000059246 16 H : 0.000074190 0.000121427 0.000048105 17 H : -0.000253983 0.000246047 0.000119971 18 H : -0.000176988 0.000113646 -0.000147902 19 H : -0.000005255 -0.000068431 -0.000090046 20 H : 0.000000382 -0.000011223 -0.000091644 21 H : -0.000053488 0.000060781 -0.000175174 22 H : -0.000192655 0.000344198 0.000235187 23 H : -0.000146240 0.000011015 -0.000011145 24 H : 0.000394515 0.000075724 0.000368123 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001994868 -0.0000089771 0.0000731900 Norm of the Cartesian gradient ... 0.0026360184 RMS gradient ... 0.0003106577 MAX gradient ... 0.0013173486 ------- TIMINGS ------- Total SCF gradient time .... 0.763 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.028 sec ( 3.7%) RI-J Coulomb gradient .... 0.146 sec ( 19.2%) XC gradient .... 0.553 sec ( 72.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630522649 Eh Current gradient norm .... 0.002636018 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995598007 Lowest eigenvalues of augmented Hessian: -0.000061216 0.004818278 0.015422539 0.015888887 0.018897837 Length of the computed step .... 0.094140651 The final length of the internal step .... 0.094140651 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087407401 Transforming coordinates: Iter 0: RMS(Cart)= 0.0173986041 RMS(Int)= 0.0087393934 done Storing new coordinates .... done The predicted energy change is .... -0.000030879 Previously predicted energy change .... -0.000066938 Actually observed energy change .... -0.000089458 Ratio of predicted to observed change .... 1.336436015 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000894582 0.0000050000 NO RMS gradient 0.0001696309 0.0001000000 NO MAX gradient 0.0006585359 0.0003000000 NO RMS step 0.0087407401 0.0020000000 NO MAX step 0.0288878324 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.25 Max(Dihed) 1.66 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3437 -0.000179 -0.0000 1.3437 2. B(C 2,C 1) 1.5067 -0.000452 0.0005 1.5072 3. B(C 3,C 2) 1.5153 -0.000120 -0.0003 1.5150 4. B(C 4,C 3) 1.3471 -0.000202 0.0003 1.3474 5. B(C 5,C 4) 1.5136 -0.000155 -0.0002 1.5134 6. B(C 6,C 5) 1.5071 -0.000388 0.0002 1.5073 7. B(C 7,C 6) 1.3437 -0.000222 0.0000 1.3437 8. B(C 8,C 5) 1.5513 0.000380 -0.0017 1.5496 9. B(C 9,C 8) 1.5494 0.000169 -0.0010 1.5484 10. B(C 9,C 2) 1.5462 0.000148 -0.0013 1.5449 11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009 12. B(H 11,C 0) 1.1012 -0.000069 -0.0001 1.1011 13. B(H 12,C 1) 1.1061 -0.000053 -0.0001 1.1060 14. B(H 13,C 2) 1.1212 0.000013 0.0002 1.1214 15. B(H 14,C 3) 1.1022 -0.000047 -0.0001 1.1021 16. B(H 15,C 4) 1.1022 -0.000080 -0.0002 1.1020 17. B(H 16,C 5) 1.1212 0.000026 0.0003 1.1215 18. B(H 17,C 6) 1.1062 -0.000045 -0.0001 1.1061 19. B(H 18,C 7) 1.1009 0.000004 -0.0000 1.1009 20. B(H 19,C 7) 1.1012 -0.000072 -0.0001 1.1011 21. B(H 20,C 8) 1.1094 0.000036 -0.0001 1.1093 22. B(H 21,C 8) 1.1092 0.000042 0.0000 1.1092 23. B(H 22,C 9) 1.1094 0.000053 0.0001 1.1095 24. B(H 23,C 9) 1.1092 -0.000019 0.0001 1.1094 25. A(C 1,C 0,H 10) 120.90 -0.000107 0.00 120.91 26. A(H 10,C 0,H 11) 116.72 0.000122 0.06 116.79 27. A(C 1,C 0,H 11) 122.37 -0.000016 -0.07 122.31 28. A(C 0,C 1,H 12) 118.57 0.000139 0.06 118.63 29. A(C 2,C 1,H 12) 114.24 -0.000184 -0.04 114.20 30. A(C 0,C 1,C 2) 127.19 0.000045 -0.03 127.16 31. A(C 9,C 2,H 13) 106.83 -0.000290 0.09 106.92 32. A(C 3,C 2,C 9) 108.75 0.000014 0.21 108.96 33. A(C 1,C 2,H 13) 106.55 0.000236 -0.15 106.40 34. A(C 3,C 2,H 13) 106.60 -0.000050 -0.02 106.58 35. A(C 1,C 2,C 9) 115.08 0.000048 -0.09 114.99 36. A(C 1,C 2,C 3) 112.53 0.000020 -0.04 112.48 37. A(C 4,C 3,H 14) 121.73 0.000127 -0.00 121.73 38. A(C 2,C 3,C 4) 118.73 0.000163 -0.00 118.73 39. A(C 2,C 3,H 14) 119.51 -0.000291 0.02 119.53 40. A(C 5,C 4,H 15) 119.57 -0.000154 -0.06 119.51 41. A(C 3,C 4,H 15) 121.65 0.000107 0.01 121.66 42. A(C 3,C 4,C 5) 118.78 0.000047 0.05 118.83 43. A(C 4,C 5,C 8) 110.88 -0.000017 0.04 110.92 44. A(C 8,C 5,H 16) 105.90 -0.000328 0.13 106.03 45. A(C 6,C 5,H 16) 105.81 0.000166 -0.03 105.78 46. A(C 4,C 5,H 16) 105.49 -0.000001 0.08 105.57 47. A(C 4,C 5,C 6) 112.97 0.000156 -0.13 112.84 48. A(C 6,C 5,C 8) 114.94 -0.000003 -0.08 114.87 49. A(C 7,C 6,H 17) 118.47 0.000144 0.05 118.52 50. A(C 5,C 6,H 17) 114.09 -0.000334 0.01 114.10 51. A(C 5,C 6,C 7) 127.44 0.000190 -0.06 127.37 52. A(C 6,C 7,H 19) 122.47 0.000016 -0.07 122.40 53. A(C 6,C 7,H 18) 120.84 -0.000125 0.00 120.84 54. A(H 18,C 7,H 19) 116.69 0.000109 0.07 116.76 55. A(C 5,C 8,C 9) 114.01 0.000011 -0.01 114.00 56. A(H 20,C 8,H 21) 106.17 -0.000020 0.11 106.28 57. A(C 9,C 8,H 21) 109.13 -0.000265 -0.00 109.13 58. A(C 5,C 8,H 21) 108.35 0.000318 -0.15 108.20 59. A(C 9,C 8,H 20) 110.60 -0.000009 -0.03 110.57 60. A(C 5,C 8,H 20) 108.27 -0.000028 0.09 108.35 61. A(C 2,C 9,C 8) 113.47 -0.000089 0.21 113.68 62. A(H 22,C 9,H 23) 106.41 -0.000099 -0.08 106.33 63. A(C 8,C 9,H 23) 110.18 -0.000618 0.13 110.31 64. A(C 2,C 9,H 23) 109.58 0.000659 -0.25 109.33 65. A(C 8,C 9,H 22) 109.70 0.000086 -0.08 109.62 66. A(C 2,C 9,H 22) 107.23 0.000081 0.04 107.27 67. D(H 12,C 1,C 0,H 10) -0.28 -0.000017 0.07 -0.21 68. D(C 2,C 1,C 0,H 11) 0.49 0.000107 -0.26 0.22 69. D(C 2,C 1,C 0,H 10) -179.77 0.000074 -0.20 -179.97 70. D(H 12,C 1,C 0,H 11) 179.98 0.000016 0.01 179.99 71. D(C 3,C 2,C 1,C 0) 124.94 -0.000176 1.66 126.60 72. D(C 9,C 2,C 1,C 0) -0.39 -0.000253 1.47 1.08 73. D(H 13,C 2,C 1,C 0) -118.58 -0.000081 1.51 -117.07 74. D(C 9,C 2,C 1,H 12) -179.90 -0.000166 1.20 -178.69 75. D(C 3,C 2,C 1,H 12) -54.57 -0.000090 1.39 -53.18 76. D(H 14,C 3,C 2,C 9) 131.39 -0.000016 0.74 132.13 77. D(H 14,C 3,C 2,C 1) 2.68 -0.000107 0.72 3.40 78. D(C 4,C 3,C 2,C 1) -175.48 -0.000071 0.24 -175.24 79. D(C 4,C 3,C 2,C 9) -46.77 0.000020 0.25 -46.52 80. D(C 4,C 3,C 2,H 13) 68.07 -0.000336 0.46 68.53 81. D(C 5,C 4,C 3,C 2) -1.89 -0.000042 0.22 -1.67 82. D(H 15,C 4,C 3,H 14) 0.33 -0.000012 -0.05 0.28 83. D(H 15,C 4,C 3,C 2) 178.45 -0.000057 0.45 178.89 84. D(C 5,C 4,C 3,H 14) 179.99 0.000003 -0.27 179.72 85. D(C 8,C 5,C 4,H 15) -134.59 -0.000078 -0.40 -134.99 86. D(C 8,C 5,C 4,C 3) 45.74 -0.000093 -0.19 45.55 87. D(C 6,C 5,C 4,H 15) -3.90 0.000039 -0.57 -4.48 88. D(H 16,C 5,C 4,C 3) -68.46 0.000299 -0.41 -68.87 89. D(C 6,C 5,C 4,C 3) 176.43 0.000023 -0.36 176.07 90. D(H 17,C 6,C 5,C 8) 177.84 0.000166 -1.03 176.82 91. D(H 17,C 6,C 5,C 4) 49.23 0.000047 -0.91 48.32 92. D(C 7,C 6,C 5,H 16) 113.70 -0.000072 -1.03 112.67 93. D(C 7,C 6,C 5,C 8) -2.76 0.000224 -1.13 -3.90 94. D(C 7,C 6,C 5,C 4) -131.38 0.000105 -1.01 -132.39 95. D(H 19,C 7,C 6,C 5) 0.30 -0.000065 0.16 0.47 96. D(H 18,C 7,C 6,H 17) -0.05 0.000019 -0.03 -0.08 97. D(H 18,C 7,C 6,C 5) -179.41 -0.000039 0.08 -179.33 98. D(H 19,C 7,C 6,H 17) 179.67 -0.000007 0.05 179.72 99. D(H 20,C 8,C 5,H 16) -47.38 0.000028 -0.20 -47.57 100. D(H 20,C 8,C 5,C 6) 69.03 0.000014 -0.19 68.85 101. D(H 20,C 8,C 5,C 4) -161.32 0.000216 -0.39 -161.71 102. D(C 9,C 8,C 5,H 16) 76.17 0.000002 -0.18 75.99 103. D(C 9,C 8,C 5,C 6) -167.42 -0.000012 -0.17 -167.59 104. D(C 9,C 8,C 5,C 4) -37.77 0.000190 -0.37 -38.14 105. D(H 22,C 9,C 8,H 21) -10.08 -0.000221 1.15 -8.93 106. D(H 22,C 9,C 8,H 20) -126.51 -0.000034 1.03 -125.48 107. D(H 22,C 9,C 8,C 5) 111.21 0.000002 0.95 112.16 108. D(C 2,C 9,C 8,H 20) 113.59 -0.000140 0.88 114.48 109. D(C 2,C 9,C 8,C 5) -8.68 -0.000103 0.80 -7.88 110. D(H 22,C 9,C 2,H 13) 173.97 0.000032 -0.95 173.02 111. D(H 22,C 9,C 2,C 3) -71.33 -0.000168 -0.82 -72.15 112. D(C 2,C 9,C 8,H 21) -129.97 -0.000326 1.00 -128.97 113. D(H 22,C 9,C 2,C 1) 55.93 -0.000092 -0.77 55.16 114. D(C 8,C 9,C 2,H 13) -64.74 0.000141 -0.88 -65.62 115. D(C 8,C 9,C 2,C 3) 49.96 -0.000059 -0.75 49.21 116. D(C 8,C 9,C 2,C 1) 177.22 0.000017 -0.70 176.52 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.886 %) Internal coordinates : 0.000 s ( 1.209 %) B/P matrices and projection : 0.002 s (44.662 %) Hessian update/contruction : 0.000 s ( 5.661 %) Making the step : 0.001 s (14.283 %) Converting the step to Cartesian: 0.000 s ( 1.612 %) Storing new data : 0.000 s ( 0.604 %) Checking convergence : 0.000 s ( 0.443 %) Final printing : 0.002 s (30.641 %) Total time : 0.005 s Time for energy+gradient : 5.121 s Time for complete geometry iter : 5.685 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701878 0.682679 0.048024 C -2.779241 0.183420 -0.791688 C -1.284814 0.166726 -0.596665 C -0.696093 -1.220880 -0.748984 C 0.617027 -1.397675 -0.504231 C 1.456764 -0.197104 -0.124850 C 2.880585 -0.561291 0.209953 C 3.595431 -0.162531 1.275561 C 0.737235 0.667121 0.941326 C -0.793443 0.776802 0.734860 H -4.773821 0.639524 -0.199170 H -3.432152 1.153668 1.006014 H -3.118141 -0.276903 -1.738474 H -0.851025 0.790739 -1.421315 H -1.350890 -2.060552 -1.033180 H 1.091689 -2.389109 -0.582577 H 1.513077 0.435179 -1.049398 H 3.363865 -1.223723 -0.532389 H 4.638622 -0.487901 1.409151 H 3.179655 0.499904 2.050645 H 1.202889 1.673968 0.947031 H 0.938760 0.225717 1.938734 H -1.319141 0.245294 1.554685 H -1.114961 1.836925 0.793901 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.995536 1.290076 0.090752 1 C 6.0000 0 12.011 -5.252004 0.346614 -1.496073 2 C 6.0000 0 12.011 -2.427947 0.315067 -1.127534 3 C 6.0000 0 12.011 -1.315426 -2.307129 -1.415375 4 C 6.0000 0 12.011 1.166013 -2.641224 -0.952859 5 C 6.0000 0 12.011 2.752886 -0.372473 -0.235932 6 C 6.0000 0 12.011 5.443517 -1.060686 0.396755 7 C 6.0000 0 12.011 6.794380 -0.307139 2.410460 8 C 6.0000 0 12.011 1.393172 1.260676 1.778849 9 C 6.0000 0 12.011 -1.499391 1.467943 1.388684 10 H 1.0000 0 1.008 -9.021215 1.208525 -0.376376 11 H 1.0000 0 1.008 -6.485827 2.180117 1.901091 12 H 1.0000 0 1.008 -5.892433 -0.523270 -3.285240 13 H 1.0000 0 1.008 -1.608203 1.494281 -2.685895 14 H 1.0000 0 1.008 -2.552812 -3.893878 -1.952428 15 H 1.0000 0 1.008 2.062993 -4.514761 -1.100912 16 H 1.0000 0 1.008 2.859302 0.822369 -1.983075 17 H 1.0000 0 1.008 6.356784 -2.312501 -1.006069 18 H 1.0000 0 1.008 8.765725 -0.921999 2.662910 19 H 1.0000 0 1.008 6.008677 0.944681 3.875158 20 H 1.0000 0 1.008 2.273131 3.163340 1.789629 21 H 1.0000 0 1.008 1.773998 0.426543 3.663676 22 H 1.0000 0 1.008 -2.492815 0.463538 2.937928 23 H 1.0000 0 1.008 -2.106970 3.471286 1.500255 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343739033615 0.00000000 0.00000000 C 2 1 0 1.507190568272 127.16125112 0.00000000 C 3 2 1 1.515006536950 112.48475470 126.58979371 C 4 3 2 1.347385267552 118.72638391 184.76281674 C 5 4 3 1.513426316764 118.82881950 358.33052943 C 6 5 4 1.507312345516 112.83862766 176.06687271 C 7 6 5 1.343701394282 127.37127478 227.60672147 C 6 5 4 1.549625738567 110.93132412 45.55317704 C 3 2 1 1.544861573808 114.99418984 1.08689791 H 1 2 3 1.100921617652 120.90854883 180.02604808 H 1 2 3 1.101058073352 122.30588254 0.22213649 H 2 1 3 1.105963211652 118.63377952 179.76556445 H 3 2 1 1.121433193813 106.39319348 242.93239190 H 4 3 2 1.102077149415 119.52967520 3.40427020 H 5 4 3 1.101990069359 121.66236107 178.88851611 H 6 5 4 1.121490910268 105.57185766 291.13136608 H 7 6 5 1.106095641789 114.10124678 48.32186539 H 8 7 6 1.100890197290 120.83983536 180.66645604 H 8 7 6 1.101111087394 122.40375759 0.46662044 H 9 6 5 1.109327054048 108.34934730 198.29078187 H 9 6 5 1.109176120896 108.20326104 83.45957601 H 10 3 2 1.109491383772 107.27692829 55.16406715 H 10 3 2 1.109378680929 109.33323543 300.25740016 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539298768992 0.00000000 0.00000000 C 2 1 0 2.848177405663 127.16125112 0.00000000 C 3 2 1 2.862947445935 112.48475470 126.58979371 C 4 3 2 2.546189152553 118.72638391 184.76281674 C 5 4 3 2.859961262553 118.82881950 358.33052943 C 6 5 4 2.848407531303 112.83862766 176.06687271 C 7 6 5 2.539227640961 127.37127478 227.60672147 C 6 5 4 2.928368255967 110.93132412 45.55317704 C 3 2 1 2.919365289316 114.99418984 1.08689791 H 1 2 3 2.080440352275 120.90854883 180.02604808 H 1 2 3 2.080698216179 122.30588254 0.22213649 H 2 1 3 2.089967584215 118.63377952 179.76556445 H 3 2 1 2.119201613794 106.39319348 242.93239190 H 4 3 2 2.082623990848 119.52967520 3.40427020 H 5 4 3 2.082459433389 121.66236107 178.88851611 H 6 5 4 2.119310682089 105.57185766 291.13136608 H 7 6 5 2.090217840904 114.10124678 48.32186539 H 8 7 6 2.080380976397 120.83983536 180.66645604 H 8 7 6 2.080798398199 122.40375759 0.46662044 H 9 6 5 2.096324325101 108.34934730 198.29078187 H 9 6 5 2.096039102778 108.20326104 83.45957601 H 10 3 2 2.096634863274 107.27692829 55.16406715 H 10 3 2 2.096421885766 109.33323543 300.25740016 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4734 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11880 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.690683066488 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.352e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104611 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6057568016268533 0.00e+00 2.49e-04 1.80e-03 7.66e-03 0.700 0.2 2 -388.6058684944961215 -1.12e-04 2.36e-04 1.77e-03 6.06e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6059572555591330 -8.88e-05 1.86e-04 1.41e-03 4.48e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6060208802302895 -6.36e-05 4.60e-04 3.48e-03 3.22e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -388.6061701950413863 -1.49e-04 3.10e-05 1.73e-04 6.80e-05 0.1 6 -388.6061703962429874 -2.01e-07 9.41e-06 5.78e-05 1.03e-05 0.1 7 -388.6061703831172736 1.31e-08 5.65e-06 5.11e-05 2.65e-05 0.1 8 -388.6061704005036290 -1.74e-08 5.67e-06 3.86e-05 1.18e-05 0.1 9 -388.6061703975350383 2.97e-09 3.65e-06 2.67e-05 1.54e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60617040298962 Eh -10574.51149 eV Components: Nuclear Repulsion : 498.69068306648842 Eh 13570.06337 eV Electronic Energy : -887.29685346947804 Eh -24144.57487 eV One Electron Energy: -1511.50525134893996 Eh -41130.14891 eV Two Electron Energy: 624.20839787946193 Eh 16985.57404 eV Virial components: Potential Energy : -772.49405810250300 Eh -21020.63199 eV Kinetic Energy : 383.88788769951339 Eh 10446.12049 eV Virial Ratio : 2.01229078294642 DFT components: N(Alpha) : 37.000050322390 electrons N(Beta) : 37.000050322390 electrons N(Total) : 74.000100644779 electrons E(X) : -56.312188410646 Eh E(C) : -2.428536979855 Eh E(XC) : -58.740725390501 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9686e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6715e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6530e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2242e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5390e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2160e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024394824 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630565226800 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000507368 0.000135454 0.000055065 2 C : -0.000437425 0.000047259 -0.000188925 3 C : -0.000187966 0.000049928 -0.000164378 4 C : -0.000107804 -0.000390967 -0.000257834 5 C : 0.000089262 -0.000422813 -0.000221701 6 C : 0.000238232 -0.000007983 -0.000093901 7 C : 0.000472014 -0.000080617 -0.000024514 8 C : 0.000477176 0.000019818 0.000218517 9 C : 0.000102203 0.000273450 0.000271858 10 C : -0.000126091 0.000272260 0.000253573 11 H : -0.000089666 0.000012678 0.000004874 12 H : -0.000128737 0.000031965 0.000026275 13 H : -0.000103751 0.000001686 -0.000060296 14 H : -0.000054159 0.000036596 -0.000087722 15 H : -0.000029304 -0.000142452 -0.000057800 16 H : 0.000011972 -0.000148655 -0.000047034 17 H : 0.000087122 0.000014580 -0.000065120 18 H : 0.000113146 -0.000031634 -0.000017880 19 H : 0.000082635 -0.000007722 0.000034225 20 H : 0.000117141 0.000004755 0.000065674 21 H : 0.000019960 0.000132526 0.000061894 22 H : 0.000010778 0.000042347 0.000115947 23 H : -0.000036432 0.000033983 0.000110942 24 H : -0.000012937 0.000123558 0.000068264 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0014665331 RMS gradient ... 0.0001728326 MAX gradient ... 0.0005073675 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000047466 -0.000060237 0.000336267 2 C : -0.000060747 0.000177979 0.000027762 3 C : -0.000481086 -0.000043430 0.000039223 4 C : -0.000070229 -0.000034773 0.000233772 5 C : 0.000141360 -0.000006045 0.000007009 6 C : 0.000233923 -0.000891096 0.000069140 7 C : -0.000002723 0.000183475 0.000323369 8 C : -0.000113211 0.000077715 0.000169531 9 C : 0.000314833 0.000181516 -0.000254105 10 C : 0.000157969 -0.000713284 -0.000488627 11 H : 0.000024280 -0.000096005 -0.000120536 12 H : 0.000151690 -0.000039626 -0.000168261 13 H : 0.000257908 0.000082925 -0.000000840 14 H : 0.000206138 0.000066889 0.000079084 15 H : -0.000081985 0.000220848 -0.000034137 16 H : 0.000084642 0.000287908 -0.000036328 17 H : -0.000127957 0.000305633 0.000068890 18 H : -0.000254377 0.000088008 -0.000113992 19 H : -0.000014906 -0.000099903 -0.000135799 20 H : -0.000095953 -0.000053725 -0.000174416 21 H : -0.000142013 0.000111758 -0.000268437 22 H : -0.000248740 0.000138651 0.000177976 23 H : -0.000059071 0.000052029 0.000110789 24 H : 0.000132789 0.000062788 0.000152666 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002496293 -0.0000425486 0.0000455782 Norm of the Cartesian gradient ... 0.0018393441 RMS gradient ... 0.0002167688 MAX gradient ... 0.0008910962 ------- TIMINGS ------- Total SCF gradient time .... 0.760 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.034 sec ( 4.5%) RI-J Coulomb gradient .... 0.172 sec ( 22.7%) XC gradient .... 0.519 sec ( 68.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630565227 Eh Current gradient norm .... 0.001839344 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996774262 Lowest eigenvalues of augmented Hessian: -0.000035708 0.003317593 0.015456118 0.016056637 0.018435170 Length of the computed step .... 0.080516002 The final length of the internal step .... 0.080516002 Converting the step to Cartesian space: Initial RMS(Int)= 0.0074757231 Transforming coordinates: Iter 0: RMS(Cart)= 0.0148428455 RMS(Int)= 0.5830940607 done Storing new coordinates .... done The predicted energy change is .... -0.000017970 Previously predicted energy change .... -0.000030879 Actually observed energy change .... -0.000042578 Ratio of predicted to observed change .... 1.378853167 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000425778 0.0000050000 NO RMS gradient 0.0001542823 0.0001000000 NO MAX gradient 0.0004867783 0.0003000000 NO RMS step 0.0074757231 0.0020000000 NO MAX step 0.0247914165 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.22 Max(Dihed) 1.42 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3437 -0.000196 0.0001 1.3438 2. B(C 2,C 1) 1.5072 -0.000426 0.0008 1.5080 3. B(C 3,C 2) 1.5150 -0.000189 0.0001 1.5151 4. B(C 4,C 3) 1.3474 0.000089 0.0000 1.3474 5. B(C 5,C 4) 1.5134 -0.000311 0.0002 1.5136 6. B(C 6,C 5) 1.5073 -0.000487 0.0007 1.5080 7. B(C 7,C 6) 1.3437 -0.000254 0.0001 1.3438 8. B(C 8,C 5) 1.5496 -0.000203 -0.0009 1.5488 9. B(C 9,C 8) 1.5484 -0.000358 -0.0001 1.5483 10. B(C 9,C 2) 1.5449 -0.000448 -0.0001 1.5448 11. B(H 10,C 0) 1.1009 0.000007 -0.0000 1.1009 12. B(H 11,C 0) 1.1011 -0.000126 0.0001 1.1011 13. B(H 12,C 1) 1.1060 -0.000113 0.0001 1.1060 14. B(H 13,C 2) 1.1214 0.000058 -0.0000 1.1214 15. B(H 14,C 3) 1.1021 -0.000109 0.0001 1.1021 16. B(H 15,C 4) 1.1020 -0.000219 0.0001 1.1021 17. B(H 16,C 5) 1.1215 0.000108 -0.0000 1.1215 18. B(H 17,C 6) 1.1061 -0.000087 0.0000 1.1061 19. B(H 18,C 7) 1.1009 -0.000001 -0.0000 1.1009 20. B(H 19,C 7) 1.1011 -0.000119 0.0001 1.1012 21. B(H 20,C 8) 1.1093 0.000042 -0.0001 1.1093 22. B(H 21,C 8) 1.1092 0.000057 -0.0000 1.1091 23. B(H 22,C 9) 1.1095 0.000082 -0.0001 1.1094 24. B(H 23,C 9) 1.1094 0.000031 -0.0000 1.1094 25. A(C 1,C 0,H 10) 120.91 -0.000083 0.02 120.93 26. A(H 10,C 0,H 11) 116.79 0.000235 -0.02 116.77 27. A(C 1,C 0,H 11) 122.31 -0.000152 -0.00 122.30 28. A(C 0,C 1,H 12) 118.63 0.000301 -0.02 118.61 29. A(C 2,C 1,H 12) 114.20 -0.000176 0.02 114.23 30. A(C 0,C 1,C 2) 127.16 -0.000125 -0.00 127.16 31. A(C 9,C 2,H 13) 106.92 -0.000176 0.12 107.04 32. A(C 3,C 2,C 9) 108.95 0.000012 0.16 109.11 33. A(C 1,C 2,H 13) 106.39 0.000126 -0.15 106.25 34. A(C 3,C 2,H 13) 106.58 0.000038 -0.02 106.56 35. A(C 1,C 2,C 9) 114.99 0.000039 -0.08 114.91 36. A(C 1,C 2,C 3) 112.48 -0.000043 -0.03 112.46 37. A(C 4,C 3,H 14) 121.73 0.000232 -0.04 121.69 38. A(C 2,C 3,C 4) 118.73 -0.000043 -0.01 118.72 39. A(C 2,C 3,H 14) 119.53 -0.000188 0.06 119.59 40. A(C 5,C 4,H 15) 119.51 -0.000143 0.02 119.52 41. A(C 3,C 4,H 15) 121.66 0.000232 -0.03 121.64 42. A(C 3,C 4,C 5) 118.83 -0.000089 0.01 118.84 43. A(C 4,C 5,C 8) 110.93 0.000142 -0.06 110.87 44. A(C 8,C 5,H 16) 106.03 -0.000297 0.22 106.25 45. A(C 6,C 5,H 16) 105.78 0.000162 -0.04 105.73 46. A(C 4,C 5,H 16) 105.57 0.000041 0.05 105.63 47. A(C 4,C 5,C 6) 112.84 -0.000012 -0.09 112.75 48. A(C 6,C 5,C 8) 114.87 -0.000050 -0.05 114.82 49. A(C 7,C 6,H 17) 118.52 0.000268 -0.02 118.50 50. A(C 5,C 6,H 17) 114.10 -0.000306 0.08 114.18 51. A(C 5,C 6,C 7) 127.37 0.000039 -0.05 127.32 52. A(C 6,C 7,H 19) 122.40 -0.000117 -0.01 122.39 53. A(C 6,C 7,H 18) 120.84 -0.000117 0.03 120.87 54. A(H 18,C 7,H 19) 116.76 0.000233 -0.02 116.74 55. A(C 5,C 8,C 9) 114.00 -0.000097 0.00 114.01 56. A(H 20,C 8,H 21) 106.28 0.000137 0.03 106.31 57. A(C 9,C 8,H 21) 109.13 -0.000315 0.06 109.19 58. A(C 5,C 8,H 21) 108.20 0.000306 -0.20 108.01 59. A(C 9,C 8,H 20) 110.57 -0.000040 0.03 110.60 60. A(C 5,C 8,H 20) 108.35 0.000035 0.07 108.42 61. A(C 2,C 9,C 8) 113.66 0.000140 0.10 113.76 62. A(H 22,C 9,H 23) 106.33 -0.000106 0.01 106.34 63. A(C 8,C 9,H 23) 110.31 -0.000290 0.16 110.47 64. A(C 2,C 9,H 23) 109.33 0.000197 -0.17 109.16 65. A(C 8,C 9,H 22) 109.63 -0.000036 -0.07 109.56 66. A(C 2,C 9,H 22) 107.28 0.000089 -0.04 107.23 67. D(H 12,C 1,C 0,H 10) -0.21 -0.000001 0.04 -0.17 68. D(C 2,C 1,C 0,H 11) 0.22 0.000076 -0.28 -0.06 69. D(C 2,C 1,C 0,H 10) -179.97 0.000051 -0.21 -180.18 70. D(H 12,C 1,C 0,H 11) 179.99 0.000024 -0.03 179.96 71. D(C 3,C 2,C 1,C 0) 126.59 -0.000115 1.42 128.01 72. D(C 9,C 2,C 1,C 0) 1.09 -0.000127 1.30 2.38 73. D(H 13,C 2,C 1,C 0) -117.07 -0.000016 1.29 -115.78 74. D(C 9,C 2,C 1,H 12) -178.69 -0.000077 1.06 -177.63 75. D(C 3,C 2,C 1,H 12) -53.18 -0.000066 1.18 -52.00 76. D(H 14,C 3,C 2,C 9) 132.13 0.000068 0.31 132.44 77. D(H 14,C 3,C 2,C 1) 3.40 0.000040 0.32 3.72 78. D(C 4,C 3,C 2,C 1) -175.24 0.000007 0.11 -175.13 79. D(C 4,C 3,C 2,C 9) -46.51 0.000035 0.10 -46.41 80. D(C 4,C 3,C 2,H 13) 68.53 -0.000146 0.31 68.85 81. D(C 5,C 4,C 3,C 2) -1.67 0.000039 0.18 -1.48 82. D(H 15,C 4,C 3,H 14) 0.28 0.000010 -0.06 0.22 83. D(H 15,C 4,C 3,C 2) 178.89 0.000038 0.16 179.04 84. D(C 5,C 4,C 3,H 14) 179.72 0.000010 -0.03 179.69 85. D(C 8,C 5,C 4,H 15) -134.99 -0.000084 0.05 -134.94 86. D(C 8,C 5,C 4,C 3) 45.55 -0.000086 0.02 45.57 87. D(C 6,C 5,C 4,H 15) -4.48 -0.000039 -0.14 -4.62 88. D(H 16,C 5,C 4,C 3) -68.87 0.000171 -0.24 -69.11 89. D(C 6,C 5,C 4,C 3) 176.07 -0.000041 -0.17 175.89 90. D(H 17,C 6,C 5,C 8) 176.82 0.000119 -0.80 176.02 91. D(H 17,C 6,C 5,C 4) 48.32 -0.000027 -0.59 47.73 92. D(C 7,C 6,C 5,H 16) 112.67 -0.000125 -0.66 112.01 93. D(C 7,C 6,C 5,C 8) -3.90 0.000160 -0.88 -4.77 94. D(C 7,C 6,C 5,C 4) -132.39 0.000015 -0.67 -133.06 95. D(H 19,C 7,C 6,C 5) 0.47 -0.000038 0.13 0.60 96. D(H 18,C 7,C 6,H 17) -0.08 0.000008 -0.00 -0.08 97. D(H 18,C 7,C 6,C 5) -179.33 -0.000032 0.07 -179.26 98. D(H 19,C 7,C 6,H 17) 179.72 0.000002 0.06 179.78 99. D(H 20,C 8,C 5,H 16) -47.57 0.000117 -0.52 -48.10 100. D(H 20,C 8,C 5,C 6) 68.85 0.000094 -0.46 68.39 101. D(H 20,C 8,C 5,C 4) -161.71 0.000162 -0.67 -162.38 102. D(C 9,C 8,C 5,H 16) 75.99 0.000025 -0.43 75.56 103. D(C 9,C 8,C 5,C 6) -167.59 0.000001 -0.36 -167.95 104. D(C 9,C 8,C 5,C 4) -38.14 0.000070 -0.58 -38.72 105. D(H 22,C 9,C 8,H 21) -8.93 -0.000044 1.04 -7.88 106. D(H 22,C 9,C 8,H 20) -125.48 -0.000001 0.95 -124.53 107. D(H 22,C 9,C 8,C 5) 112.16 0.000054 0.83 113.00 108. D(C 2,C 9,C 8,H 20) 114.48 -0.000182 0.99 115.47 109. D(C 2,C 9,C 8,C 5) -7.87 -0.000127 0.87 -7.00 110. D(H 22,C 9,C 2,H 13) 173.02 0.000004 -0.72 172.30 111. D(H 22,C 9,C 2,C 3) -72.15 -0.000038 -0.60 -72.75 112. D(C 2,C 9,C 8,H 21) -128.96 -0.000225 1.08 -127.88 113. D(H 22,C 9,C 2,C 1) 55.16 -0.000055 -0.57 54.59 114. D(C 8,C 9,C 2,H 13) -65.62 0.000110 -0.78 -66.40 115. D(C 8,C 9,C 2,C 3) 49.21 0.000068 -0.65 48.55 116. D(C 8,C 9,C 2,C 1) 176.52 0.000050 -0.63 175.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.724 %) Internal coordinates : 0.000 s ( 0.965 %) B/P matrices and projection : 0.002 s (42.290 %) Hessian update/contruction : 0.000 s ( 5.045 %) Making the step : 0.001 s (15.003 %) Converting the step to Cartesian: 0.000 s ( 1.448 %) Storing new data : 0.000 s ( 0.417 %) Checking convergence : 0.000 s ( 0.461 %) Final printing : 0.002 s (33.648 %) Total time : 0.005 s Time for energy+gradient : 5.080 s Time for complete geometry iter : 5.782 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701398 0.694305 0.045492 C -2.781585 0.175985 -0.785885 C -1.285753 0.163429 -0.595448 C -0.693959 -1.222448 -0.752418 C 0.620001 -1.396619 -0.509995 C 1.456761 -0.195709 -0.124304 C 2.881082 -0.560633 0.210612 C 3.597556 -0.155739 1.272989 C 0.735219 0.658374 0.947470 C -0.793933 0.775429 0.734903 H -4.774026 0.648989 -0.198249 H -3.428594 1.182811 0.993871 H -3.123859 -0.301812 -1.722813 H -0.858966 0.788949 -1.422603 H -1.345715 -2.062959 -1.041326 H 1.097142 -2.386498 -0.594254 H 1.514559 0.440678 -1.045913 H 3.363539 -1.227676 -0.528157 H 4.640811 -0.480427 1.407659 H 3.182511 0.510775 2.045079 H 1.204393 1.663309 0.968885 H 0.931517 0.201782 1.939020 H -1.324407 0.249042 1.554859 H -1.112898 1.836659 0.787490 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.994629 1.312047 0.085967 1 C 6.0000 0 12.011 -5.256435 0.332563 -1.485107 2 C 6.0000 0 12.011 -2.429720 0.308836 -1.125234 3 C 6.0000 0 12.011 -1.311392 -2.310091 -1.421863 4 C 6.0000 0 12.011 1.171631 -2.639228 -0.963752 5 C 6.0000 0 12.011 2.752880 -0.369836 -0.234901 6 C 6.0000 0 12.011 5.444456 -1.059443 0.397999 7 C 6.0000 0 12.011 6.798396 -0.294305 2.405600 8 C 6.0000 0 12.011 1.389362 1.244147 1.790458 9 C 6.0000 0 12.011 -1.500315 1.465348 1.388766 10 H 1.0000 0 1.008 -9.021601 1.226411 -0.374637 11 H 1.0000 0 1.008 -6.479103 2.235190 1.878144 12 H 1.0000 0 1.008 -5.903238 -0.570341 -3.255644 13 H 1.0000 0 1.008 -1.623210 1.490898 -2.688329 14 H 1.0000 0 1.008 -2.543033 -3.898427 -1.967820 15 H 1.0000 0 1.008 2.073297 -4.509829 -1.122978 16 H 1.0000 0 1.008 2.862102 0.832761 -1.976490 17 H 1.0000 0 1.008 6.356168 -2.319971 -0.998072 18 H 1.0000 0 1.008 8.769862 -0.907875 2.660090 19 H 1.0000 0 1.008 6.014075 0.965225 3.864640 20 H 1.0000 0 1.008 2.275974 3.143199 1.830927 21 H 1.0000 0 1.008 1.760312 0.381312 3.664217 22 H 1.0000 0 1.008 -2.502767 0.470620 2.938258 23 H 1.0000 0 1.008 -2.103073 3.470782 1.488140 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343837710110 0.00000000 0.00000000 C 2 1 0 1.507958710229 127.16020107 0.00000000 C 3 2 1 1.515094914971 112.45700492 128.00699757 C 4 3 2 1.347439685923 118.71742736 184.87182667 C 5 4 3 1.513641972474 118.84003888 358.51802798 C 6 5 4 1.507988383899 112.75162359 175.89472711 C 7 6 5 1.343844378511 127.31790831 226.93751158 C 6 5 4 1.548799440654 110.87336698 45.57206587 C 3 2 1 1.544754093238 114.91552730 2.38409431 H 1 2 3 1.100905551297 120.93315335 179.81982617 H 1 2 3 1.101128224009 122.30150246 359.94306413 H 2 1 3 1.106017116640 118.61233983 180.01314214 H 3 2 1 1.121431084001 106.24349922 244.22572949 H 4 3 2 1.102140272947 119.58742462 3.72281689 H 5 4 3 1.102099891779 121.63627541 179.04232005 H 6 5 4 1.121468872701 105.62305492 290.89285992 H 7 6 5 1.106115262057 114.17789130 47.72627736 H 8 7 6 1.100881170073 120.86985234 180.73963688 H 8 7 6 1.101193424232 122.39154888 0.60075932 H 9 6 5 1.109269253606 108.41492434 197.61671727 H 9 6 5 1.109135681424 108.00960473 82.81512188 H 10 3 2 1.109421138626 107.23510222 54.59453014 H 10 3 2 1.109375075802 109.16373443 299.77957108 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539485240543 0.00000000 0.00000000 C 2 1 0 2.849628983593 127.16020107 0.00000000 C 3 2 1 2.863114456193 112.45700492 128.00699757 C 4 3 2 2.546291988371 118.71742736 184.87182667 C 5 4 3 2.860368792785 118.84003888 358.51802798 C 6 5 4 2.849685058704 112.75162359 175.89472711 C 7 6 5 2.539497841995 127.31790831 226.93751158 C 6 5 4 2.926806779207 110.87336698 45.57206587 C 3 2 1 2.919162180474 114.91552730 2.38409431 H 1 2 3 2.080409991266 120.93315335 179.81982617 H 1 2 3 2.080830781709 122.30150246 359.94306413 H 2 1 3 2.090069449878 118.61233983 180.01314214 H 3 2 1 2.119197626828 106.24349922 244.22572949 H 4 3 2 2.082743277036 119.58742462 3.72281689 H 5 4 3 2.082666967687 121.63627541 179.04232005 H 6 5 4 2.119269037123 105.62305492 290.89285992 H 7 6 5 2.090254917837 114.17789130 47.72627736 H 8 7 6 2.080363917429 120.86985234 180.73963688 H 8 7 6 2.080953992273 122.39154888 0.60075932 H 9 6 5 2.096215098094 108.41492434 197.61671727 H 9 6 5 2.095962683252 108.00960473 82.81512188 H 10 3 2 2.096502119185 107.23510222 54.59453014 H 10 3 2 2.096415073064 109.16373443 299.77957108 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4734 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11874 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1781 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.635656393070 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.334e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104613 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6059025961349107 0.00e+00 2.06e-04 1.66e-03 6.95e-03 0.700 0.2 2 -388.6059831412372887 -8.05e-05 1.96e-04 1.62e-03 5.49e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6060469885308066 -6.38e-05 1.55e-04 1.29e-03 4.06e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6060926983717536 -4.57e-05 3.84e-04 3.19e-03 2.92e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -388.6061998768146850 -1.07e-04 2.43e-05 1.47e-04 5.41e-05 0.2 6 -388.6062000036763493 -1.27e-07 6.96e-06 5.02e-05 1.04e-05 0.1 7 -388.6061999910181157 1.27e-08 4.56e-06 3.98e-05 2.78e-05 0.1 8 -388.6062000027067143 -1.17e-08 4.03e-06 2.56e-05 7.04e-06 0.1 9 -388.6062000032877677 -5.81e-10 2.44e-06 1.80e-05 8.51e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60620000653796 Eh -10574.51230 eV Components: Nuclear Repulsion : 498.63565639307024 Eh 13568.56602 eV Electronic Energy : -887.24185639960820 Eh -24143.07832 eV One Electron Energy: -1511.39602177953020 Eh -41127.17662 eV Two Electron Energy: 624.15416537992201 Eh 16984.09829 eV Virial components: Potential Energy : -772.49243198700185 Eh -21020.58774 eV Kinetic Energy : 383.88623198046389 Eh 10446.07544 eV Virial Ratio : 2.01229522611875 DFT components: N(Alpha) : 37.000042393501 electrons N(Beta) : 37.000042393501 electrons N(Total) : 74.000084787002 electrons E(X) : -56.311725272333 Eh E(C) : -2.428504669263 Eh E(XC) : -58.740229941596 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8105e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8048e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4353e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9194e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.5058e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3247e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024389775 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630589781486 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000505758 0.000137565 0.000054133 2 C : -0.000437648 0.000045556 -0.000187319 3 C : -0.000188380 0.000049307 -0.000164203 4 C : -0.000108099 -0.000390594 -0.000259179 5 C : 0.000090431 -0.000421471 -0.000223090 6 C : 0.000238260 -0.000007632 -0.000093351 7 C : 0.000471512 -0.000080018 -0.000024275 8 C : 0.000476833 0.000021553 0.000217457 9 C : 0.000101754 0.000270231 0.000274428 10 C : -0.000126426 0.000272020 0.000253625 11 H : -0.000089517 0.000012964 0.000004817 12 H : -0.000128266 0.000032771 0.000025711 13 H : -0.000103920 0.000000751 -0.000059456 14 H : -0.000054262 0.000036442 -0.000087987 15 H : -0.000029379 -0.000142071 -0.000058134 16 H : 0.000012354 -0.000148167 -0.000047744 17 H : 0.000087113 0.000015032 -0.000065124 18 H : 0.000113053 -0.000031646 -0.000017712 19 H : 0.000082733 -0.000007490 0.000034113 20 H : 0.000117049 0.000005312 0.000065213 21 H : 0.000019786 0.000131259 0.000063055 22 H : 0.000010447 0.000040873 0.000116201 23 H : -0.000036584 0.000033992 0.000110934 24 H : -0.000013087 0.000123460 0.000067886 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014651474 RMS gradient ... 0.0001726693 MAX gradient ... 0.0005057579 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000044327 0.000089160 0.000235777 2 C : -0.000178127 -0.000030536 -0.000019063 3 C : 0.000145125 0.000482189 0.000237110 4 C : -0.000287796 -0.000169808 0.000203983 5 C : 0.000286615 -0.000063290 -0.000005687 6 C : -0.000302911 -0.000237415 0.000247508 7 C : 0.000021607 -0.000074212 0.000192971 8 C : 0.000045392 0.000150359 0.000152870 9 C : 0.000223349 0.000057727 -0.000163324 10 C : 0.000331807 -0.000677691 -0.000344891 11 H : 0.000021884 -0.000065022 -0.000087255 12 H : 0.000153474 -0.000055970 -0.000115308 13 H : 0.000185068 0.000030423 0.000009588 14 H : 0.000003017 0.000039686 -0.000029218 15 H : -0.000021692 0.000143902 -0.000068470 16 H : 0.000070392 0.000213306 -0.000056791 17 H : 0.000016079 0.000174736 0.000017733 18 H : -0.000171284 0.000026687 -0.000049287 19 H : -0.000016305 -0.000075088 -0.000105143 20 H : -0.000124007 -0.000043593 -0.000135258 21 H : -0.000110541 0.000076764 -0.000254231 22 H : -0.000187047 0.000011722 0.000078562 23 H : 0.000036217 -0.000022246 0.000086523 24 H : -0.000095987 0.000018208 -0.000028697 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002869027 -0.0000439496 0.0000360544 Norm of the Cartesian gradient ... 0.0014649175 RMS gradient ... 0.0001726422 MAX gradient ... 0.0006776907 ------- TIMINGS ------- Total SCF gradient time .... 0.802 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.6%) RI-J Coulomb gradient .... 0.218 sec ( 27.2%) XC gradient .... 0.513 sec ( 63.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630589781 Eh Current gradient norm .... 0.001464917 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998041808 Lowest eigenvalues of augmented Hessian: -0.000019793 0.002558773 0.014712740 0.015569421 0.017510258 Length of the computed step .... 0.062673105 The final length of the internal step .... 0.062673105 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058190517 Transforming coordinates: Iter 0: RMS(Cart)= 0.0111809918 RMS(Int)= 0.0058183634 done Storing new coordinates .... done The predicted energy change is .... -0.000009935 Previously predicted energy change .... -0.000017970 Actually observed energy change .... -0.000024555 Ratio of predicted to observed change .... 1.366452768 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000245547 0.0000050000 NO RMS gradient 0.0001217417 0.0001000000 NO MAX gradient 0.0005410117 0.0003000000 NO RMS step 0.0058190517 0.0020000000 NO MAX step 0.0172894082 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.18 Max(Dihed) 0.99 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3438 -0.000082 0.0001 1.3439 2. B(C 2,C 1) 1.5080 -0.000140 0.0005 1.5085 3. B(C 3,C 2) 1.5151 -0.000040 0.0001 1.5152 4. B(C 4,C 3) 1.3474 0.000145 -0.0001 1.3473 5. B(C 5,C 4) 1.5136 -0.000226 0.0003 1.5139 6. B(C 6,C 5) 1.5080 -0.000215 0.0005 1.5085 7. B(C 7,C 6) 1.3438 -0.000110 0.0001 1.3440 8. B(C 8,C 5) 1.5488 -0.000373 -0.0001 1.5487 9. B(C 9,C 8) 1.5483 -0.000419 0.0004 1.5487 10. B(C 9,C 2) 1.5448 -0.000541 0.0008 1.5455 11. B(H 10,C 0) 1.1009 0.000000 -0.0000 1.1009 12. B(H 11,C 0) 1.1011 -0.000086 0.0001 1.1013 13. B(H 12,C 1) 1.1060 -0.000078 0.0001 1.1061 14. B(H 13,C 2) 1.1214 0.000044 -0.0001 1.1214 15. B(H 14,C 3) 1.1021 -0.000078 0.0001 1.1022 16. B(H 15,C 4) 1.1021 -0.000155 0.0002 1.1023 17. B(H 16,C 5) 1.1215 0.000084 -0.0001 1.1213 18. B(H 17,C 6) 1.1061 -0.000058 0.0001 1.1062 19. B(H 18,C 7) 1.1009 -0.000006 0.0000 1.1009 20. B(H 19,C 7) 1.1012 -0.000074 0.0001 1.1013 21. B(H 20,C 8) 1.1093 0.000020 -0.0000 1.1092 22. B(H 21,C 8) 1.1091 0.000029 -0.0000 1.1091 23. B(H 22,C 9) 1.1094 0.000054 -0.0001 1.1093 24. B(H 23,C 9) 1.1094 0.000046 -0.0001 1.1093 25. A(C 1,C 0,H 10) 120.93 -0.000027 0.02 120.96 26. A(H 10,C 0,H 11) 116.77 0.000201 -0.06 116.71 27. A(C 1,C 0,H 11) 122.30 -0.000174 0.03 122.34 28. A(C 0,C 1,H 12) 118.61 0.000257 -0.06 118.55 29. A(C 2,C 1,H 12) 114.23 -0.000091 0.04 114.26 30. A(C 0,C 1,C 2) 127.16 -0.000165 0.02 127.18 31. A(C 9,C 2,H 13) 107.04 -0.000008 0.06 107.10 32. A(C 3,C 2,C 9) 109.10 0.000005 0.12 109.22 33. A(C 1,C 2,H 13) 106.24 -0.000003 -0.09 106.15 34. A(C 3,C 2,H 13) 106.57 0.000074 -0.04 106.53 35. A(C 1,C 2,C 9) 114.92 0.000029 -0.05 114.87 36. A(C 1,C 2,C 3) 112.46 -0.000089 0.01 112.46 37. A(C 4,C 3,H 14) 121.68 0.000180 -0.05 121.63 38. A(C 2,C 3,C 4) 118.72 -0.000137 0.00 118.72 39. A(C 2,C 3,H 14) 119.59 -0.000043 0.05 119.64 40. A(C 5,C 4,H 15) 119.52 -0.000081 0.05 119.57 41. A(C 3,C 4,H 15) 121.64 0.000195 -0.04 121.60 42. A(C 3,C 4,C 5) 118.84 -0.000114 -0.01 118.83 43. A(C 4,C 5,C 8) 110.87 0.000181 -0.13 110.75 44. A(C 8,C 5,H 16) 106.25 -0.000132 0.18 106.43 45. A(C 6,C 5,H 16) 105.73 0.000079 -0.02 105.71 46. A(C 4,C 5,H 16) 105.62 0.000026 0.03 105.66 47. A(C 4,C 5,C 6) 112.75 -0.000113 -0.02 112.73 48. A(C 6,C 5,C 8) 114.82 -0.000044 -0.02 114.80 49. A(C 7,C 6,H 17) 118.50 0.000204 -0.05 118.45 50. A(C 5,C 6,H 17) 114.18 -0.000151 0.08 114.26 51. A(C 5,C 6,C 7) 127.32 -0.000053 -0.03 127.29 52. A(C 6,C 7,H 19) 122.39 -0.000152 0.03 122.42 53. A(C 6,C 7,H 18) 120.87 -0.000058 0.03 120.90 54. A(H 18,C 7,H 19) 116.74 0.000210 -0.06 116.68 55. A(C 5,C 8,C 9) 114.00 -0.000121 0.02 114.02 56. A(H 20,C 8,H 21) 106.31 0.000164 -0.03 106.28 57. A(C 9,C 8,H 21) 109.19 -0.000227 0.08 109.26 58. A(C 5,C 8,H 21) 108.01 0.000179 -0.16 107.85 59. A(C 9,C 8,H 20) 110.60 -0.000008 0.04 110.64 60. A(C 5,C 8,H 20) 108.41 0.000040 0.05 108.46 61. A(C 2,C 9,C 8) 113.75 0.000180 0.02 113.77 62. A(H 22,C 9,H 23) 106.34 -0.000083 0.05 106.39 63. A(C 8,C 9,H 23) 110.47 0.000062 0.09 110.56 64. A(C 2,C 9,H 23) 109.16 -0.000147 -0.06 109.10 65. A(C 8,C 9,H 22) 109.57 -0.000088 -0.03 109.54 66. A(C 2,C 9,H 22) 107.24 0.000058 -0.07 107.17 67. D(H 12,C 1,C 0,H 10) -0.17 0.000010 0.01 -0.16 68. D(C 2,C 1,C 0,H 11) -0.06 0.000020 -0.19 -0.25 69. D(C 2,C 1,C 0,H 10) 179.82 0.000014 -0.14 179.68 70. D(H 12,C 1,C 0,H 11) 179.96 0.000017 -0.04 179.92 71. D(C 3,C 2,C 1,C 0) 128.01 -0.000041 0.92 128.93 72. D(C 9,C 2,C 1,C 0) 2.38 0.000004 0.80 3.18 73. D(H 13,C 2,C 1,C 0) -115.77 -0.000001 0.82 -114.95 74. D(C 9,C 2,C 1,H 12) -177.63 0.000008 0.66 -176.97 75. D(C 3,C 2,C 1,H 12) -52.01 -0.000037 0.78 -51.23 76. D(H 14,C 3,C 2,C 9) 132.45 0.000067 0.03 132.48 77. D(H 14,C 3,C 2,C 1) 3.72 0.000093 0.01 3.73 78. D(C 4,C 3,C 2,C 1) -175.13 0.000033 -0.02 -175.15 79. D(C 4,C 3,C 2,C 9) -46.40 0.000008 0.01 -46.40 80. D(C 4,C 3,C 2,H 13) 68.85 0.000040 0.11 68.96 81. D(C 5,C 4,C 3,C 2) -1.48 0.000063 0.15 -1.33 82. D(H 15,C 4,C 3,H 14) 0.22 0.000010 -0.04 0.17 83. D(H 15,C 4,C 3,C 2) 179.04 0.000068 -0.02 179.02 84. D(C 5,C 4,C 3,H 14) 179.69 0.000005 0.12 179.82 85. D(C 8,C 5,C 4,H 15) -134.94 -0.000050 0.29 -134.65 86. D(C 8,C 5,C 4,C 3) 45.57 -0.000047 0.12 45.70 87. D(C 6,C 5,C 4,H 15) -4.62 -0.000050 0.14 -4.48 88. D(H 16,C 5,C 4,C 3) -69.11 0.000006 -0.04 -69.15 89. D(C 6,C 5,C 4,C 3) 175.89 -0.000046 -0.03 175.87 90. D(H 17,C 6,C 5,C 8) 176.02 0.000043 -0.40 175.62 91. D(H 17,C 6,C 5,C 4) 47.73 -0.000071 -0.18 47.54 92. D(C 7,C 6,C 5,H 16) 112.01 -0.000085 -0.22 111.79 93. D(C 7,C 6,C 5,C 8) -4.77 0.000049 -0.42 -5.19 94. D(C 7,C 6,C 5,C 4) -133.06 -0.000065 -0.20 -133.27 95. D(H 19,C 7,C 6,C 5) 0.60 -0.000004 0.07 0.67 96. D(H 18,C 7,C 6,H 17) -0.08 -0.000006 0.02 -0.06 97. D(H 18,C 7,C 6,C 5) -179.26 -0.000010 0.04 -179.22 98. D(H 19,C 7,C 6,H 17) 179.78 0.000001 0.05 179.83 99. D(H 20,C 8,C 5,H 16) -48.09 0.000114 -0.67 -48.77 100. D(H 20,C 8,C 5,C 6) 68.39 0.000100 -0.59 67.80 101. D(H 20,C 8,C 5,C 4) -162.38 0.000068 -0.74 -163.13 102. D(C 9,C 8,C 5,H 16) 75.56 0.000049 -0.57 74.99 103. D(C 9,C 8,C 5,C 6) -167.95 0.000035 -0.49 -168.44 104. D(C 9,C 8,C 5,C 4) -38.72 0.000002 -0.65 -39.37 105. D(H 22,C 9,C 8,H 21) -7.89 0.000023 0.90 -6.99 106. D(H 22,C 9,C 8,H 20) -124.53 -0.000036 0.87 -123.66 107. D(H 22,C 9,C 8,C 5) 113.00 0.000007 0.76 113.76 108. D(C 2,C 9,C 8,H 20) 115.47 -0.000167 0.96 116.43 109. D(C 2,C 9,C 8,C 5) -7.00 -0.000124 0.86 -6.14 110. D(H 22,C 9,C 2,H 13) 172.30 0.000002 -0.55 171.76 111. D(H 22,C 9,C 2,C 3) -72.75 0.000086 -0.50 -73.25 112. D(C 2,C 9,C 8,H 21) -127.88 -0.000108 0.99 -126.89 113. D(H 22,C 9,C 2,C 1) 54.59 -0.000006 -0.44 54.16 114. D(C 8,C 9,C 2,H 13) -66.39 0.000045 -0.62 -67.01 115. D(C 8,C 9,C 2,C 3) 48.55 0.000130 -0.57 47.99 116. D(C 8,C 9,C 2,C 1) 175.90 0.000037 -0.51 175.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.023 %) Internal coordinates : 0.000 s ( 1.236 %) B/P matrices and projection : 0.001 s (40.835 %) Hessian update/contruction : 0.000 s (10.827 %) Making the step : 0.001 s (30.264 %) Converting the step to Cartesian: 0.000 s ( 2.899 %) Storing new data : 0.000 s ( 0.938 %) Checking convergence : 0.000 s ( 1.066 %) Final printing : 0.000 s (10.912 %) Total time : 0.002 s Time for energy+gradient : 5.341 s Time for complete geometry iter : 5.981 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701915 0.702397 0.041558 C -2.783087 0.171162 -0.782859 C -1.286475 0.160881 -0.594319 C -0.692526 -1.223972 -0.752888 C 0.621996 -1.396162 -0.512629 C 1.456774 -0.194401 -0.124176 C 2.882520 -0.558014 0.208502 C 3.600066 -0.151606 1.269732 C 0.733526 0.650914 0.953285 C -0.794697 0.775938 0.735488 H -4.774755 0.655845 -0.201013 H -3.428757 1.202807 0.983765 H -3.127434 -0.318444 -1.713027 H -0.863405 0.786446 -1.423241 H -1.342550 -2.066044 -1.041567 H 1.099975 -2.385766 -0.598042 H 1.513099 0.444884 -1.043705 H 3.365674 -1.224678 -0.530232 H 4.644145 -0.474125 1.403322 H 3.185345 0.514060 2.042905 H 1.206706 1.653517 0.989204 H 0.925364 0.181084 1.939473 H -1.330282 0.254631 1.555223 H -1.109308 1.838644 0.782207 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.995606 1.327339 0.078533 1 C 6.0000 0 12.011 -5.259272 0.323449 -1.479388 2 C 6.0000 0 12.011 -2.431086 0.304020 -1.123101 3 C 6.0000 0 12.011 -1.308684 -2.312971 -1.422753 4 C 6.0000 0 12.011 1.175403 -2.638364 -0.968729 5 C 6.0000 0 12.011 2.752904 -0.367365 -0.234659 6 C 6.0000 0 12.011 5.447174 -1.054494 0.394011 7 C 6.0000 0 12.011 6.803138 -0.286495 2.399446 8 C 6.0000 0 12.011 1.386163 1.230049 1.801448 9 C 6.0000 0 12.011 -1.501760 1.466311 1.389871 10 H 1.0000 0 1.008 -9.022979 1.239367 -0.379860 11 H 1.0000 0 1.008 -6.479411 2.272976 1.859047 12 H 1.0000 0 1.008 -5.909993 -0.601772 -3.237151 13 H 1.0000 0 1.008 -1.631599 1.486168 -2.689536 14 H 1.0000 0 1.008 -2.537051 -3.904258 -1.968277 15 H 1.0000 0 1.008 2.078651 -4.508444 -1.130136 16 H 1.0000 0 1.008 2.859343 0.840708 -1.972316 17 H 1.0000 0 1.008 6.360202 -2.314306 -1.001994 18 H 1.0000 0 1.008 8.776162 -0.895967 2.651895 19 H 1.0000 0 1.008 6.019430 0.971433 3.860530 20 H 1.0000 0 1.008 2.280345 3.124694 1.869324 21 H 1.0000 0 1.008 1.748684 0.342200 3.665072 22 H 1.0000 0 1.008 -2.513869 0.481182 2.938946 23 H 1.0000 0 1.008 -2.096288 3.474534 1.478157 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343919629974 0.00000000 0.00000000 C 2 1 0 1.508475434780 127.18122036 0.00000000 C 3 2 1 1.515168526653 112.46183753 128.92419611 C 4 3 2 1.347346723347 118.72447421 184.85625186 C 5 4 3 1.513928233829 118.83388875 358.66985859 C 6 5 4 1.508522750415 112.73005440 175.86940124 C 7 6 5 1.343967583236 127.29027622 226.73227438 C 6 5 4 1.548731461494 110.74903057 45.69746832 C 3 2 1 1.545486828190 114.86817292 3.18558233 H 1 2 3 1.100905347415 120.95631751 179.68004863 H 1 2 3 1.101263409968 122.33546760 359.75521201 H 2 1 3 1.106119733052 118.55404270 180.16177728 H 3 2 1 1.121352998910 106.14827751 245.05058683 H 4 3 2 1.102248912980 119.63597749 3.72966865 H 5 4 3 1.102304045936 121.59891377 179.02307466 H 6 5 4 1.121334077092 105.65499592 290.84929156 H 7 6 5 1.106167169217 114.25540752 47.54239351 H 8 7 6 1.100893103862 120.90235849 180.78183993 H 8 7 6 1.101317697233 122.41692071 0.67060888 H 9 6 5 1.109235550690 108.46093566 196.87246336 H 9 6 5 1.109102058684 107.85556271 82.16310765 H 10 3 2 1.109314571907 107.16835038 54.15850582 H 10 3 2 1.109281947981 109.10204885 299.35466241 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539640046652 0.00000000 0.00000000 C 2 1 0 2.850605451482 127.18122036 0.00000000 C 3 2 1 2.863253562112 112.46183753 128.92419611 C 4 3 2 2.546116314563 118.72447421 184.85625186 C 5 4 3 2.860909748348 118.83388875 358.66985859 C 6 5 4 2.850694865075 112.73005440 175.86940124 C 7 6 5 2.539730665183 127.29027622 226.73227438 C 6 5 4 2.926678317210 110.74903057 45.69746832 C 3 2 1 2.920546848862 114.86817292 3.18558233 H 1 2 3 2.080409605983 120.95631751 179.68004863 H 1 2 3 2.081086246147 122.33546760 359.75521201 H 2 1 3 2.090263366795 118.55404270 180.16177728 H 3 2 1 2.119050067391 106.14827751 245.05058683 H 4 3 2 2.082948576945 119.63597749 3.72966865 H 5 4 3 2.083052763133 121.59891377 179.02307466 H 6 5 4 2.119014310336 105.65499592 290.84929156 H 7 6 5 2.090353008156 114.25540752 47.54239351 H 8 7 6 2.080386469021 120.90235849 180.78183993 H 8 7 6 2.081188834212 122.41692071 0.67060888 H 9 6 5 2.096151408813 108.46093566 196.87246336 H 9 6 5 2.095899145482 107.85556271 82.16310765 H 10 3 2 2.096300737272 107.16835038 54.15850582 H 10 3 2 2.096239086988 109.10204885 299.35466241 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11871 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.539489400972 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.338e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104614 Total number of batches ... 1651 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6060662558455761 0.00e+00 1.54e-04 1.16e-03 4.83e-03 0.700 0.1 2 -388.6061084263817520 -4.22e-05 1.45e-04 1.13e-03 3.82e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -388.6061416570736355 -3.32e-05 3.80e-04 3.00e-03 2.82e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6062207494721861 -7.91e-05 4.43e-05 2.31e-04 7.15e-05 0.1 5 -388.6062209072333644 -1.58e-07 3.22e-05 2.97e-04 1.25e-04 0.1 6 -388.6062209056899519 1.54e-09 2.48e-05 1.49e-04 1.09e-04 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60622107409176 Eh -10574.51287 eV Components: Nuclear Repulsion : 498.53948940097189 Eh 13565.94919 eV Electronic Energy : -887.14571047506365 Eh -24140.46206 eV One Electron Energy: -1511.20555550491872 Eh -41121.99377 eV Two Electron Energy: 624.05984502985507 Eh 16981.53171 eV Virial components: Potential Energy : -772.48803639279220 Eh -21020.46813 eV Kinetic Energy : 383.88181531870043 Eh 10445.95526 eV Virial Ratio : 2.01230692772323 DFT components: N(Alpha) : 37.000035711342 electrons N(Beta) : 37.000035711342 electrons N(Total) : 74.000071422684 electrons E(X) : -56.310628631767 Eh E(C) : -2.428396715961 Eh E(XC) : -58.739025347728 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5434e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4935e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4793e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8218e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0871e-04 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7860e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024382796 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630603869606 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000504783 0.000138931 0.000052931 2 C : -0.000437757 0.000044404 -0.000186546 3 C : -0.000188454 0.000048817 -0.000164023 4 C : -0.000108155 -0.000390554 -0.000259467 5 C : 0.000090888 -0.000420635 -0.000223565 6 C : 0.000238078 -0.000007334 -0.000093053 7 C : 0.000471270 -0.000078946 -0.000024803 8 C : 0.000476797 0.000022696 0.000216396 9 C : 0.000101040 0.000267436 0.000276631 10 C : -0.000126315 0.000272213 0.000253786 11 H : -0.000089360 0.000013175 0.000004692 12 H : -0.000127932 0.000033321 0.000025230 13 H : -0.000104005 0.000000158 -0.000058949 14 H : -0.000054305 0.000036271 -0.000088138 15 H : -0.000029415 -0.000141980 -0.000058104 16 H : 0.000012472 -0.000147993 -0.000048072 17 H : 0.000087050 0.000015352 -0.000065155 18 H : 0.000113084 -0.000031382 -0.000017864 19 H : 0.000082808 -0.000007305 0.000033941 20 H : 0.000117004 0.000005636 0.000064903 21 H : 0.000019612 0.000130144 0.000064116 22 H : 0.000010067 0.000039665 0.000116500 23 H : -0.000036681 0.000034252 0.000110934 24 H : -0.000013009 0.000123659 0.000067681 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0014641233 RMS gradient ... 0.0001725486 MAX gradient ... 0.0005047831 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000100772 0.000128252 0.000065258 2 C : -0.000212827 -0.000123937 -0.000027586 3 C : 0.000472037 0.000643196 0.000209945 4 C : -0.000199789 -0.000221311 0.000100439 5 C : 0.000140430 -0.000023263 -0.000093355 6 C : -0.000476586 0.000192304 0.000240837 7 C : 0.000073228 -0.000218587 0.000045245 8 C : 0.000145424 0.000135392 0.000074591 9 C : 0.000112041 0.000008744 -0.000021792 10 C : 0.000188669 -0.000323433 0.000022379 11 H : 0.000017236 -0.000019298 -0.000032491 12 H : 0.000098423 -0.000042966 -0.000031464 13 H : 0.000068227 -0.000021515 0.000004071 14 H : -0.000118945 -0.000007765 -0.000083605 15 H : 0.000015922 0.000029126 -0.000056242 16 H : 0.000048434 0.000061157 -0.000039419 17 H : 0.000102569 0.000009506 -0.000017246 18 H : -0.000049593 -0.000026407 0.000011259 19 H : -0.000007687 -0.000028937 -0.000046659 20 H : -0.000098820 -0.000014860 -0.000048611 21 H : -0.000036861 0.000012220 -0.000175933 22 H : -0.000080524 -0.000011497 0.000005317 23 H : 0.000067671 -0.000114309 -0.000013238 24 H : -0.000167905 -0.000021812 -0.000091703 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002979467 -0.0000137934 0.0000449024 Norm of the Cartesian gradient ... 0.0012857285 RMS gradient ... 0.0001515246 MAX gradient ... 0.0006431957 ------- TIMINGS ------- Total SCF gradient time .... 0.791 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.7%) RI-J Coulomb gradient .... 0.163 sec ( 20.6%) XC gradient .... 0.548 sec ( 69.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630603870 Eh Current gradient norm .... 0.001285728 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.998217376 Lowest eigenvalues of augmented Hessian: -0.000014657 0.002021942 0.010397586 0.015598368 0.018498774 Length of the computed step .... 0.059789665 The final length of the internal step .... 0.059789665 Converting the step to Cartesian space: Initial RMS(Int)= 0.0055513310 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100161233 RMS(Int)= 0.5831034742 done Storing new coordinates .... done The predicted energy change is .... -0.000007355 Previously predicted energy change .... -0.000009935 Actually observed energy change .... -0.000014088 Ratio of predicted to observed change .... 1.417989305 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000140881 0.0000050000 NO RMS gradient 0.0000779061 0.0001000000 YES MAX gradient 0.0003004167 0.0003000000 NO RMS step 0.0055513310 0.0020000000 NO MAX step 0.0176230987 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.16 Max(Dihed) 1.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3439 0.000016 0.0000 1.3440 2. B(C 2,C 1) 1.5085 0.000131 0.0001 1.5086 3. B(C 3,C 2) 1.5152 0.000118 -0.0001 1.5150 4. B(C 4,C 3) 1.3473 0.000054 -0.0001 1.3472 5. B(C 5,C 4) 1.5139 -0.000061 0.0002 1.5141 6. B(C 6,C 5) 1.5085 0.000104 0.0002 1.5087 7. B(C 7,C 6) 1.3440 0.000033 0.0001 1.3440 8. B(C 8,C 5) 1.5487 -0.000224 0.0002 1.5489 9. B(C 9,C 8) 1.5487 -0.000198 0.0006 1.5493 10. B(C 9,C 2) 1.5455 -0.000300 0.0010 1.5465 11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1009 12. B(H 11,C 0) 1.1013 -0.000022 0.0001 1.1014 13. B(H 12,C 1) 1.1061 -0.000015 0.0001 1.1062 14. B(H 13,C 2) 1.1214 0.000012 -0.0001 1.1213 15. B(H 14,C 3) 1.1022 -0.000015 0.0001 1.1023 16. B(H 15,C 4) 1.1023 -0.000029 0.0002 1.1025 17. B(H 16,C 5) 1.1213 0.000024 -0.0001 1.1212 18. B(H 17,C 6) 1.1062 -0.000013 0.0001 1.1062 19. B(H 18,C 7) 1.1009 -0.000005 0.0000 1.1009 20. B(H 19,C 7) 1.1013 -0.000005 0.0001 1.1014 21. B(H 20,C 8) 1.1092 -0.000008 0.0000 1.1092 22. B(H 21,C 8) 1.1091 -0.000007 0.0000 1.1091 23. B(H 22,C 9) 1.1093 0.000008 -0.0001 1.1092 24. B(H 23,C 9) 1.1093 0.000025 -0.0001 1.1092 25. A(C 1,C 0,H 10) 120.96 0.000020 0.01 120.97 26. A(H 10,C 0,H 11) 116.71 0.000104 -0.07 116.64 27. A(C 1,C 0,H 11) 122.34 -0.000123 0.05 122.39 28. A(C 0,C 1,H 12) 118.55 0.000122 -0.06 118.49 29. A(C 2,C 1,H 12) 114.26 -0.000020 0.03 114.30 30. A(C 0,C 1,C 2) 127.18 -0.000101 0.03 127.21 31. A(C 9,C 2,H 13) 107.10 0.000104 -0.02 107.07 32. A(C 3,C 2,C 9) 109.21 0.000001 0.10 109.31 33. A(C 1,C 2,H 13) 106.15 -0.000080 -0.05 106.10 34. A(C 3,C 2,H 13) 106.54 0.000056 -0.05 106.48 35. A(C 1,C 2,C 9) 114.87 0.000022 -0.03 114.84 36. A(C 1,C 2,C 3) 112.46 -0.000091 0.04 112.50 37. A(C 4,C 3,H 14) 121.63 0.000064 -0.05 121.58 38. A(C 2,C 3,C 4) 118.72 -0.000113 0.02 118.74 39. A(C 2,C 3,H 14) 119.64 0.000051 0.03 119.67 40. A(C 5,C 4,H 15) 119.57 -0.000030 0.05 119.62 41. A(C 3,C 4,H 15) 121.60 0.000088 -0.03 121.57 42. A(C 3,C 4,C 5) 118.83 -0.000057 -0.02 118.81 43. A(C 4,C 5,C 8) 110.75 0.000121 -0.16 110.59 44. A(C 8,C 5,H 16) 106.43 0.000029 0.12 106.54 45. A(C 6,C 5,H 16) 105.71 -0.000011 0.01 105.72 46. A(C 4,C 5,H 16) 105.65 -0.000016 0.04 105.70 47. A(C 4,C 5,C 6) 112.73 -0.000108 0.02 112.75 48. A(C 6,C 5,C 8) 114.80 -0.000014 -0.00 114.80 49. A(C 7,C 6,H 17) 118.45 0.000074 -0.05 118.40 50. A(C 5,C 6,H 17) 114.26 0.000002 0.06 114.31 51. A(C 5,C 6,C 7) 127.29 -0.000076 -0.01 127.28 52. A(C 6,C 7,H 19) 122.42 -0.000115 0.04 122.46 53. A(C 6,C 7,H 18) 120.90 0.000001 0.03 120.93 54. A(H 18,C 7,H 19) 116.68 0.000114 -0.07 116.61 55. A(C 5,C 8,C 9) 114.02 -0.000076 0.02 114.03 56. A(H 20,C 8,H 21) 106.28 0.000098 -0.05 106.23 57. A(C 9,C 8,H 21) 109.26 -0.000095 0.08 109.34 58. A(C 5,C 8,H 21) 107.86 0.000043 -0.11 107.74 59. A(C 9,C 8,H 20) 110.64 0.000030 0.02 110.66 60. A(C 5,C 8,H 20) 108.46 0.000013 0.04 108.50 61. A(C 2,C 9,C 8) 113.76 0.000095 -0.01 113.75 62. A(H 22,C 9,H 23) 106.39 -0.000046 0.04 106.43 63. A(C 8,C 9,H 23) 110.57 0.000219 0.02 110.58 64. A(C 2,C 9,H 23) 109.10 -0.000230 -0.01 109.10 65. A(C 8,C 9,H 22) 109.55 -0.000062 0.01 109.55 66. A(C 2,C 9,H 22) 107.17 0.000007 -0.05 107.12 67. D(H 12,C 1,C 0,H 10) -0.16 0.000011 -0.01 -0.17 68. D(C 2,C 1,C 0,H 11) -0.24 -0.000021 -0.10 -0.35 69. D(C 2,C 1,C 0,H 10) 179.68 -0.000014 -0.08 179.60 70. D(H 12,C 1,C 0,H 11) 179.92 0.000004 -0.03 179.89 71. D(C 3,C 2,C 1,C 0) 128.92 0.000023 0.52 129.45 72. D(C 9,C 2,C 1,C 0) 3.19 0.000082 0.38 3.56 73. D(H 13,C 2,C 1,C 0) -114.95 -0.000006 0.45 -114.49 74. D(C 9,C 2,C 1,H 12) -176.97 0.000058 0.31 -176.66 75. D(C 3,C 2,C 1,H 12) -51.23 -0.000002 0.46 -50.78 76. D(H 14,C 3,C 2,C 9) 132.48 0.000026 -0.06 132.43 77. D(H 14,C 3,C 2,C 1) 3.73 0.000067 -0.13 3.60 78. D(C 4,C 3,C 2,C 1) -175.14 0.000021 -0.10 -175.24 79. D(C 4,C 3,C 2,C 9) -46.39 -0.000019 -0.03 -46.42 80. D(C 4,C 3,C 2,H 13) 68.96 0.000132 -0.03 68.93 81. D(C 5,C 4,C 3,C 2) -1.33 0.000043 0.16 -1.17 82. D(H 15,C 4,C 3,H 14) 0.17 -0.000001 -0.03 0.15 83. D(H 15,C 4,C 3,C 2) 179.02 0.000046 -0.05 178.97 84. D(C 5,C 4,C 3,H 14) 179.82 -0.000003 0.18 180.00 85. D(C 8,C 5,C 4,H 15) -134.65 -0.000020 0.38 -134.26 86. D(C 8,C 5,C 4,C 3) 45.70 -0.000018 0.18 45.87 87. D(C 6,C 5,C 4,H 15) -4.48 -0.000026 0.26 -4.22 88. D(H 16,C 5,C 4,C 3) -69.15 -0.000101 0.10 -69.05 89. D(C 6,C 5,C 4,C 3) 175.87 -0.000024 0.05 175.92 90. D(H 17,C 6,C 5,C 8) 175.62 -0.000022 -0.07 175.55 91. D(H 17,C 6,C 5,C 4) 47.54 -0.000082 0.15 47.69 92. D(C 7,C 6,C 5,H 16) 111.79 -0.000024 0.11 111.89 93. D(C 7,C 6,C 5,C 8) -5.19 -0.000045 -0.04 -5.23 94. D(C 7,C 6,C 5,C 4) -133.27 -0.000104 0.17 -133.10 95. D(H 19,C 7,C 6,C 5) 0.67 0.000023 0.01 0.68 96. D(H 18,C 7,C 6,H 17) -0.06 -0.000012 0.03 -0.02 97. D(H 18,C 7,C 6,C 5) -179.22 0.000012 0.01 -179.21 98. D(H 19,C 7,C 6,H 17) 179.83 -0.000001 0.04 179.87 99. D(H 20,C 8,C 5,H 16) -48.76 0.000062 -0.78 -49.54 100. D(H 20,C 8,C 5,C 6) 67.80 0.000060 -0.69 67.12 101. D(H 20,C 8,C 5,C 4) -163.13 0.000005 -0.80 -163.93 102. D(C 9,C 8,C 5,H 16) 74.99 0.000058 -0.71 74.28 103. D(C 9,C 8,C 5,C 6) -168.44 0.000055 -0.62 -169.06 104. D(C 9,C 8,C 5,C 4) -39.37 0.000001 -0.74 -40.11 105. D(H 22,C 9,C 8,H 21) -6.99 -0.000005 0.94 -6.05 106. D(H 22,C 9,C 8,H 20) -123.66 -0.000085 0.95 -122.72 107. D(H 22,C 9,C 8,C 5) 113.77 -0.000069 0.86 114.63 108. D(C 2,C 9,C 8,H 20) 116.43 -0.000113 1.01 117.44 109. D(C 2,C 9,C 8,C 5) -6.14 -0.000097 0.93 -5.21 110. D(H 22,C 9,C 2,H 13) 171.76 0.000003 -0.53 171.23 111. D(H 22,C 9,C 2,C 3) -73.25 0.000125 -0.55 -73.80 112. D(C 2,C 9,C 8,H 21) -126.89 -0.000033 1.00 -125.88 113. D(H 22,C 9,C 2,C 1) 54.16 0.000019 -0.44 53.72 114. D(C 8,C 9,C 2,H 13) -67.01 -0.000010 -0.56 -67.57 115. D(C 8,C 9,C 2,C 3) 47.99 0.000111 -0.58 47.41 116. D(C 8,C 9,C 2,C 1) 175.40 0.000006 -0.47 174.92 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.339 %) Internal coordinates : 0.000 s ( 0.439 %) B/P matrices and projection : 0.001 s (17.249 %) Hessian update/contruction : 0.000 s ( 4.931 %) Making the step : 0.001 s (13.995 %) Converting the step to Cartesian: 0.000 s ( 1.298 %) Storing new data : 0.000 s ( 0.399 %) Checking convergence : 0.000 s ( 0.419 %) Final printing : 0.003 s (60.910 %) Total time : 0.005 s Time for energy+gradient : 4.786 s Time for complete geometry iter : 5.432 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.702572 0.707313 0.037849 C -2.783878 0.167778 -0.781383 C -1.287048 0.158488 -0.593414 C -0.691530 -1.225657 -0.751148 C 0.623529 -1.396092 -0.513190 C 1.456725 -0.193117 -0.124369 C 2.884252 -0.553820 0.204623 C 3.601971 -0.149855 1.266737 C 0.732036 0.644313 0.958557 C -0.795230 0.778368 0.735311 H -4.775413 0.660000 -0.204667 H -3.430280 1.215601 0.976234 H -3.129490 -0.329477 -1.707114 H -0.865467 0.782843 -1.423906 H -1.340617 -2.069531 -1.037002 H 1.101753 -2.385852 -0.597517 H 1.509357 0.448780 -1.042136 H 3.369199 -1.215997 -0.537040 H 4.647335 -0.469281 1.397822 H 3.186809 0.510904 2.043996 H 1.209575 1.644256 1.008374 H 0.918951 0.162361 1.939833 H -1.336858 0.264449 1.555630 H -1.103111 1.843222 0.774886 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.996846 1.336628 0.071524 1 C 6.0000 0 12.011 -5.260767 0.317055 -1.476600 2 C 6.0000 0 12.011 -2.432169 0.299499 -1.121390 3 C 6.0000 0 12.011 -1.306801 -2.316156 -1.419465 4 C 6.0000 0 12.011 1.178299 -2.638231 -0.969788 5 C 6.0000 0 12.011 2.752811 -0.364937 -0.235024 6 C 6.0000 0 12.011 5.450447 -1.046568 0.386682 7 C 6.0000 0 12.011 6.806738 -0.283185 2.393786 8 C 6.0000 0 12.011 1.383347 1.217575 1.811409 9 C 6.0000 0 12.011 -1.502767 1.470903 1.389536 10 H 1.0000 0 1.008 -9.024223 1.247218 -0.386764 11 H 1.0000 0 1.008 -6.482289 2.297153 1.844815 12 H 1.0000 0 1.008 -5.913879 -0.622620 -3.225977 13 H 1.0000 0 1.008 -1.635495 1.479358 -2.690792 14 H 1.0000 0 1.008 -2.533398 -3.910846 -1.959650 15 H 1.0000 0 1.008 2.082012 -4.508607 -1.129143 16 H 1.0000 0 1.008 2.852271 0.848071 -1.969352 17 H 1.0000 0 1.008 6.366864 -2.297902 -1.014859 18 H 1.0000 0 1.008 8.782190 -0.886813 2.641502 19 H 1.0000 0 1.008 6.022196 0.965468 3.862592 20 H 1.0000 0 1.008 2.285765 3.107193 1.905551 21 H 1.0000 0 1.008 1.736566 0.306818 3.665753 22 H 1.0000 0 1.008 -2.526295 0.499736 2.939714 23 H 1.0000 0 1.008 -2.084579 3.483184 1.464322 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343963215500 0.00000000 0.00000000 C 2 1 0 1.508614601994 127.21103192 0.00000000 C 3 2 1 1.515051487057 112.49803275 129.44755561 C 4 3 2 1.347238347021 118.74202597 184.75870021 C 5 4 3 1.514115437143 118.81534432 358.82820854 C 6 5 4 1.508700507703 112.75080703 175.92157346 C 7 6 5 1.344021393507 127.28226030 226.90201371 C 6 5 4 1.548931837910 110.58701482 45.87340872 C 3 2 1 1.546494478438 114.84223898 3.56556145 H 1 2 3 1.100927290987 120.97085792 179.60052920 H 1 2 3 1.101392847289 122.38596609 359.65387627 H 2 1 3 1.106203648291 118.49002449 180.23365276 H 3 2 1 1.121279078853 106.10104168 245.50597995 H 4 3 2 1.102337968564 119.66541272 3.60347912 H 5 4 3 1.102467616901 121.56589154 178.96863655 H 6 5 4 1.121203618973 105.69337836 290.94666165 H 7 6 5 1.106217731608 114.31229103 47.68768935 H 8 7 6 1.100909910279 120.92746430 180.78968352 H 8 7 6 1.101404994817 122.45963825 0.68215635 H 9 6 5 1.109238968384 108.50319816 196.06777829 H 9 6 5 1.109106891337 107.74502539 81.45515231 H 10 3 2 1.109232538980 107.12179699 53.72124783 H 10 3 2 1.109175663320 109.09844134 298.89324404 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539722411358 0.00000000 0.00000000 C 2 1 0 2.850868439403 127.21103192 0.00000000 C 3 2 1 2.863032389328 112.49803275 129.44755561 C 4 3 2 2.545911512987 118.74202597 184.75870021 C 5 4 3 2.861263511342 118.81534432 358.82820854 C 6 5 4 2.851030777667 112.75080703 175.92157346 C 7 6 5 2.539832351859 127.28226030 226.90201371 C 6 5 4 2.927056973761 110.58701482 45.87340872 C 3 2 1 2.922451031869 114.84223898 3.56556145 H 1 2 3 2.080451073325 120.97085792 179.60052920 H 1 2 3 2.081330847236 122.38596609 359.65387627 H 2 1 3 2.090421943614 118.49002449 180.23365276 H 3 2 1 2.118910378727 106.10104168 245.50597995 H 4 3 2 2.083116867609 119.66541272 3.60347912 H 5 4 3 2.083361867460 121.56589154 178.96863655 H 6 5 4 2.118767780221 105.69337836 290.94666165 H 7 6 5 2.090448557228 114.31229103 47.68768935 H 8 7 6 2.080418228547 120.92746430 180.78968352 H 8 7 6 2.081353802737 122.45963825 0.68215635 H 9 6 5 2.096157867318 108.50319816 196.06777829 H 9 6 5 2.095908277872 107.74502539 81.45515231 H 10 3 2 2.096145717506 107.12179699 53.72124783 H 10 3 2 2.096038238086 109.09844134 298.89324404 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11868 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.462824566329 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.348e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104612 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6061218636711487 0.00e+00 1.43e-04 1.05e-03 3.57e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -388.6061536410315398 -3.18e-05 4.38e-04 3.21e-03 2.77e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -388.6062364688014554 -8.28e-05 8.39e-05 4.24e-04 1.39e-04 0.1 4 -388.6062377215747006 -1.25e-06 3.17e-05 3.29e-04 6.75e-05 0.1 5 -388.6062375069736277 2.15e-07 2.24e-05 2.64e-04 1.52e-04 0.1 6 -388.6062377934205756 -2.86e-07 1.12e-05 1.11e-04 2.30e-05 0.1 7 -388.6062377613301919 3.21e-08 7.44e-06 7.89e-05 4.59e-05 0.1 8 -388.6062378033693108 -4.20e-08 4.69e-06 4.97e-05 1.01e-05 0.1 9 -388.6062377965803876 6.79e-09 3.20e-06 3.47e-05 1.57e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60623780278212 Eh -10574.51333 eV Components: Nuclear Repulsion : 498.46282456632895 Eh 13563.86303 eV Electronic Energy : -887.06906236911107 Eh -24138.37636 eV One Electron Energy: -1511.05286611979659 Eh -41117.83888 eV Two Electron Energy: 623.98380375068552 Eh 16979.46252 eV Virial components: Potential Energy : -772.48415620795822 Eh -21020.36255 eV Kinetic Energy : 383.87791840517616 Eh 10445.84922 eV Virial Ratio : 2.01231724767408 DFT components: N(Alpha) : 37.000029739676 electrons N(Beta) : 37.000029739676 electrons N(Total) : 74.000059479353 electrons E(X) : -56.309692298542 Eh E(C) : -2.428298777535 Eh E(XC) : -58.737991076078 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.7889e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4669e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1981e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7688e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5656e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9378e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024377544 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630615347268 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000504289 0.000139663 0.000051872 2 C : -0.000437880 0.000043544 -0.000186254 3 C : -0.000188384 0.000048376 -0.000163953 4 C : -0.000108070 -0.000390865 -0.000259093 5 C : 0.000090944 -0.000420178 -0.000223464 6 C : 0.000237813 -0.000007070 -0.000092922 7 C : 0.000471258 -0.000077524 -0.000025799 8 C : 0.000476962 0.000023337 0.000215577 9 C : 0.000100310 0.000264969 0.000278512 10 C : -0.000125948 0.000273067 0.000253607 11 H : -0.000089236 0.000013309 0.000004566 12 H : -0.000127724 0.000033652 0.000024882 13 H : -0.000104056 -0.000000228 -0.000058659 14 H : -0.000054333 0.000036033 -0.000088218 15 H : -0.000029445 -0.000142084 -0.000057829 16 H : 0.000012451 -0.000148011 -0.000048182 17 H : 0.000086959 0.000015599 -0.000065148 18 H : 0.000113208 -0.000030916 -0.000018248 19 H : 0.000082887 -0.000007178 0.000033768 20 H : 0.000116989 0.000005752 0.000064760 21 H : 0.000019469 0.000129115 0.000065101 22 H : 0.000009667 0.000038611 0.000116824 23 H : -0.000036799 0.000034831 0.000110883 24 H : -0.000012753 0.000124195 0.000067417 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014635325 RMS gradient ... 0.0001724790 MAX gradient ... 0.0005042888 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000099673 0.000086002 -0.000091477 2 C : -0.000131200 -0.000126521 -0.000025978 3 C : 0.000496347 0.000479749 0.000052240 4 C : -0.000025225 -0.000149054 -0.000003153 5 C : -0.000063623 0.000064644 -0.000157681 6 C : -0.000368870 0.000331627 0.000131401 7 C : 0.000076369 -0.000223842 -0.000046650 8 C : 0.000154636 0.000081193 -0.000031681 9 C : 0.000012563 -0.000011882 0.000061965 10 C : -0.000065235 0.000076496 0.000345189 11 H : -0.000005752 0.000023885 0.000017306 12 H : 0.000022685 -0.000017847 0.000058785 13 H : -0.000036251 -0.000048105 0.000004063 14 H : -0.000159921 -0.000042218 -0.000077794 15 H : 0.000038224 -0.000061592 -0.000024453 16 H : 0.000021105 -0.000073949 -0.000014432 17 H : 0.000127206 -0.000118695 -0.000020479 18 H : 0.000054389 -0.000061602 0.000051223 19 H : -0.000004808 0.000019161 0.000011944 20 H : -0.000036432 0.000001296 0.000027830 21 H : 0.000035889 -0.000025242 -0.000079716 22 H : 0.000026793 0.000017386 -0.000013116 23 H : 0.000042874 -0.000190765 -0.000110265 24 H : -0.000112090 -0.000030125 -0.000065069 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003369657 0.0000339007 0.0000810494 Norm of the Cartesian gradient ... 0.0011205426 RMS gradient ... 0.0001320572 MAX gradient ... 0.0004963467 ------- TIMINGS ------- Total SCF gradient time .... 0.721 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.142 sec ( 19.7%) XC gradient .... 0.513 sec ( 71.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630615347 Eh Current gradient norm .... 0.001120543 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.994458863 Lowest eigenvalues of augmented Hessian: -0.000019956 0.001190060 0.007101007 0.015566263 0.018987190 Length of the computed step .... 0.105712211 The final length of the internal step .... 0.105712211 Converting the step to Cartesian space: Initial RMS(Int)= 0.0098151324 Transforming coordinates: Iter 0: RMS(Cart)= 0.0172359887 RMS(Int)= 0.0098080117 done Storing new coordinates .... done The predicted energy change is .... -0.000010090 Previously predicted energy change .... -0.000007355 Actually observed energy change .... -0.000011478 Ratio of predicted to observed change .... 1.560555139 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000114777 0.0000050000 NO RMS gradient 0.0000681552 0.0001000000 YES MAX gradient 0.0002776936 0.0003000000 YES RMS step 0.0098151324 0.0020000000 NO MAX step 0.0311843417 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.26 Max(Dihed) 1.79 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3440 0.000082 -0.0000 1.3440 2. B(C 2,C 1) 1.5086 0.000252 -0.0001 1.5085 3. B(C 3,C 2) 1.5151 0.000170 -0.0004 1.5146 4. B(C 4,C 3) 1.3472 -0.000061 -0.0001 1.3471 5. B(C 5,C 4) 1.5141 0.000054 0.0001 1.5142 6. B(C 6,C 5) 1.5087 0.000278 -0.0001 1.5086 7. B(C 7,C 6) 1.3440 0.000099 0.0000 1.3440 8. B(C 8,C 5) 1.5489 0.000015 0.0001 1.5490 9. B(C 9,C 8) 1.5493 0.000083 0.0007 1.5500 10. B(C 9,C 2) 1.5465 0.000023 0.0013 1.5478 11. B(H 10,C 0) 1.1009 0.000001 0.0000 1.1009 12. B(H 11,C 0) 1.1014 0.000047 0.0001 1.1015 13. B(H 12,C 1) 1.1062 0.000030 0.0001 1.1063 14. B(H 13,C 2) 1.1213 -0.000027 -0.0000 1.1213 15. B(H 14,C 3) 1.1023 0.000033 0.0001 1.1024 16. B(H 15,C 4) 1.1025 0.000078 0.0001 1.1026 17. B(H 16,C 5) 1.1212 -0.000047 -0.0000 1.1212 18. B(H 17,C 6) 1.1062 0.000026 0.0000 1.1063 19. B(H 18,C 7) 1.1009 -0.000009 0.0000 1.1010 20. B(H 19,C 7) 1.1014 0.000035 0.0001 1.1015 21. B(H 20,C 8) 1.1092 -0.000008 -0.0000 1.1092 22. B(H 21,C 8) 1.1091 -0.000018 0.0000 1.1091 23. B(H 22,C 9) 1.1092 -0.000018 -0.0001 1.1091 24. B(H 23,C 9) 1.1092 0.000002 -0.0001 1.1090 25. A(C 1,C 0,H 10) 120.97 0.000049 0.01 120.98 26. A(H 10,C 0,H 11) 116.64 -0.000008 -0.08 116.57 27. A(C 1,C 0,H 11) 122.39 -0.000040 0.07 122.46 28. A(C 0,C 1,H 12) 118.49 -0.000024 -0.07 118.42 29. A(C 2,C 1,H 12) 114.30 0.000029 0.03 114.33 30. A(C 0,C 1,C 2) 127.21 -0.000005 0.04 127.25 31. A(C 9,C 2,H 13) 107.07 0.000138 -0.11 106.96 32. A(C 3,C 2,C 9) 109.31 -0.000007 0.18 109.49 33. A(C 1,C 2,H 13) 106.10 -0.000100 -0.04 106.06 34. A(C 3,C 2,H 13) 106.49 0.000025 -0.11 106.38 35. A(C 1,C 2,C 9) 114.84 0.000014 -0.03 114.81 36. A(C 1,C 2,C 3) 112.50 -0.000060 0.08 112.58 37. A(C 4,C 3,H 14) 121.58 -0.000056 -0.04 121.54 38. A(C 2,C 3,C 4) 118.74 -0.000029 0.02 118.77 39. A(C 2,C 3,H 14) 119.67 0.000085 0.02 119.69 40. A(C 5,C 4,H 15) 119.62 0.000007 0.07 119.69 41. A(C 3,C 4,H 15) 121.57 -0.000026 -0.03 121.54 42. A(C 3,C 4,C 5) 118.82 0.000020 -0.04 118.78 43. A(C 4,C 5,C 8) 110.59 0.000023 -0.26 110.32 44. A(C 8,C 5,H 16) 106.54 0.000135 0.10 106.65 45. A(C 6,C 5,H 16) 105.72 -0.000072 0.05 105.77 46. A(C 4,C 5,H 16) 105.69 -0.000056 0.10 105.79 47. A(C 4,C 5,C 6) 112.75 -0.000035 0.04 112.79 48. A(C 6,C 5,C 8) 114.80 0.000005 0.01 114.81 49. A(C 7,C 6,H 17) 118.40 -0.000049 -0.05 118.35 50. A(C 5,C 6,H 17) 114.31 0.000106 0.05 114.36 51. A(C 5,C 6,C 7) 127.28 -0.000057 -0.00 127.28 52. A(C 6,C 7,H 19) 122.46 -0.000041 0.06 122.52 53. A(C 6,C 7,H 18) 120.93 0.000043 0.02 120.95 54. A(H 18,C 7,H 19) 116.61 -0.000002 -0.08 116.53 55. A(C 5,C 8,C 9) 114.03 -0.000006 0.00 114.03 56. A(H 20,C 8,H 21) 106.23 -0.000000 -0.05 106.17 57. A(C 9,C 8,H 21) 109.34 0.000029 0.11 109.45 58. A(C 5,C 8,H 21) 107.75 -0.000061 -0.14 107.61 59. A(C 9,C 8,H 20) 110.66 0.000051 -0.01 110.66 60. A(C 5,C 8,H 20) 108.50 -0.000015 0.08 108.58 61. A(C 2,C 9,C 8) 113.74 -0.000025 0.01 113.75 62. A(H 22,C 9,H 23) 106.43 0.000003 0.02 106.45 63. A(C 8,C 9,H 23) 110.58 0.000186 -0.03 110.56 64. A(C 2,C 9,H 23) 109.10 -0.000130 -0.01 109.08 65. A(C 8,C 9,H 22) 109.55 0.000000 0.02 109.57 66. A(C 2,C 9,H 22) 107.12 -0.000041 -0.01 107.12 67. D(H 12,C 1,C 0,H 10) -0.17 0.000003 0.00 -0.16 68. D(C 2,C 1,C 0,H 11) -0.35 -0.000047 -0.08 -0.42 69. D(C 2,C 1,C 0,H 10) 179.60 -0.000028 -0.08 179.52 70. D(H 12,C 1,C 0,H 11) 179.89 -0.000016 0.00 179.89 71. D(C 3,C 2,C 1,C 0) 129.45 0.000047 0.68 130.13 72. D(C 9,C 2,C 1,C 0) 3.57 0.000097 0.38 3.95 73. D(H 13,C 2,C 1,C 0) -114.49 -0.000015 0.57 -113.92 74. D(C 9,C 2,C 1,H 12) -176.66 0.000067 0.30 -176.35 75. D(C 3,C 2,C 1,H 12) -50.78 0.000017 0.60 -50.18 76. D(H 14,C 3,C 2,C 9) 132.43 -0.000019 0.02 132.45 77. D(H 14,C 3,C 2,C 1) 3.60 0.000015 -0.15 3.46 78. D(C 4,C 3,C 2,C 1) -175.24 0.000003 -0.21 -175.45 79. D(C 4,C 3,C 2,C 9) -46.42 -0.000030 -0.04 -46.46 80. D(C 4,C 3,C 2,H 13) 68.93 0.000141 -0.14 68.79 81. D(C 5,C 4,C 3,C 2) -1.17 0.000002 0.33 -0.85 82. D(H 15,C 4,C 3,H 14) 0.15 -0.000012 -0.04 0.11 83. D(H 15,C 4,C 3,C 2) 178.97 0.000002 0.02 178.99 84. D(C 5,C 4,C 3,H 14) -179.99 -0.000012 0.26 -179.73 85. D(C 8,C 5,C 4,H 15) -134.26 -0.000000 0.56 -133.70 86. D(C 8,C 5,C 4,C 3) 45.87 0.000000 0.26 46.14 87. D(C 6,C 5,C 4,H 15) -4.22 -0.000002 0.37 -3.84 88. D(H 16,C 5,C 4,C 3) -69.05 -0.000139 0.22 -68.84 89. D(C 6,C 5,C 4,C 3) 175.92 -0.000002 0.08 176.00 90. D(H 17,C 6,C 5,C 8) 175.55 -0.000065 0.14 175.69 91. D(H 17,C 6,C 5,C 4) 47.69 -0.000071 0.47 48.16 92. D(C 7,C 6,C 5,H 16) 111.89 0.000020 0.37 112.27 93. D(C 7,C 6,C 5,C 8) -5.23 -0.000101 0.21 -5.02 94. D(C 7,C 6,C 5,C 4) -133.10 -0.000107 0.54 -132.56 95. D(H 19,C 7,C 6,C 5) 0.68 0.000035 -0.03 0.66 96. D(H 18,C 7,C 6,H 17) -0.02 -0.000011 0.05 0.03 97. D(H 18,C 7,C 6,C 5) -179.21 0.000026 -0.02 -179.23 98. D(H 19,C 7,C 6,H 17) 179.87 -0.000001 0.05 179.92 99. D(H 20,C 8,C 5,H 16) -49.54 0.000003 -1.32 -50.86 100. D(H 20,C 8,C 5,C 6) 67.12 0.000007 -1.18 65.93 101. D(H 20,C 8,C 5,C 4) -163.93 -0.000016 -1.36 -165.29 102. D(C 9,C 8,C 5,H 16) 74.28 0.000054 -1.27 73.01 103. D(C 9,C 8,C 5,C 6) -169.06 0.000057 -1.13 -170.19 104. D(C 9,C 8,C 5,C 4) -40.11 0.000034 -1.30 -41.41 105. D(H 22,C 9,C 8,H 21) -6.04 -0.000073 1.78 -4.26 106. D(H 22,C 9,C 8,H 20) -122.72 -0.000119 1.79 -120.93 107. D(H 22,C 9,C 8,C 5) 114.63 -0.000134 1.68 116.32 108. D(C 2,C 9,C 8,H 20) 117.45 -0.000051 1.78 119.22 109. D(C 2,C 9,C 8,C 5) -5.20 -0.000066 1.67 -3.53 110. D(H 22,C 9,C 2,H 13) 171.23 -0.000001 -0.99 170.24 111. D(H 22,C 9,C 2,C 3) -73.80 0.000098 -1.08 -74.88 112. D(C 2,C 9,C 8,H 21) -125.88 -0.000005 1.77 -124.11 113. D(H 22,C 9,C 2,C 1) 53.72 0.000022 -0.84 52.88 114. D(C 8,C 9,C 2,H 13) -67.56 -0.000044 -0.97 -68.53 115. D(C 8,C 9,C 2,C 3) 47.41 0.000054 -1.06 46.35 116. D(C 8,C 9,C 2,C 1) 174.93 -0.000022 -0.82 174.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.952 %) Internal coordinates : 0.000 s ( 1.290 %) B/P matrices and projection : 0.002 s (45.876 %) Hessian update/contruction : 0.000 s ( 4.886 %) Making the step : 0.001 s (14.679 %) Converting the step to Cartesian: 0.000 s ( 1.396 %) Storing new data : 0.000 s ( 0.381 %) Checking convergence : 0.000 s ( 0.508 %) Final printing : 0.001 s (30.013 %) Total time : 0.005 s Time for energy+gradient : 4.843 s Time for complete geometry iter : 5.450 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.703025 0.713443 0.033064 C -2.784783 0.162122 -0.778789 C -1.287943 0.153971 -0.591886 C -0.689980 -1.228988 -0.746820 C 0.626243 -1.396062 -0.513390 C 1.456426 -0.190765 -0.124786 C 2.886796 -0.545680 0.197534 C 3.603745 -0.149033 1.262935 C 0.729563 0.633806 0.966661 C -0.795377 0.783840 0.733359 H -4.775866 0.664641 -0.209178 H -3.431639 1.233664 0.965248 H -3.132090 -0.346180 -1.697960 H -0.867910 0.775365 -1.425376 H -1.337714 -2.075532 -1.028125 H 1.105662 -2.385454 -0.596602 H 1.501601 0.456221 -1.039324 H 3.375176 -1.197161 -0.551369 H 4.651402 -0.463027 1.389117 H 3.186698 0.500436 2.048763 H 1.214124 1.628938 1.039293 H 0.906722 0.132197 1.939878 H -1.347975 0.286455 1.556422 H -1.089858 1.852782 0.758296 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.997703 1.348212 0.062481 1 C 6.0000 0 12.011 -5.262476 0.306366 -1.471698 2 C 6.0000 0 12.011 -2.433859 0.290962 -1.118502 3 C 6.0000 0 12.011 -1.303873 -2.322452 -1.411285 4 C 6.0000 0 12.011 1.183429 -2.638175 -0.970166 5 C 6.0000 0 12.011 2.752247 -0.360494 -0.235812 6 C 6.0000 0 12.011 5.455253 -1.031186 0.373286 7 C 6.0000 0 12.011 6.810091 -0.281631 2.386602 8 C 6.0000 0 12.011 1.378675 1.197720 1.826724 9 C 6.0000 0 12.011 -1.503044 1.481243 1.385848 10 H 1.0000 0 1.008 -9.025079 1.255989 -0.395290 11 H 1.0000 0 1.008 -6.484857 2.331288 1.824054 12 H 1.0000 0 1.008 -5.918792 -0.654186 -3.208680 13 H 1.0000 0 1.008 -1.640112 1.465227 -2.693570 14 H 1.0000 0 1.008 -2.527913 -3.922188 -1.942875 15 H 1.0000 0 1.008 2.089398 -4.507855 -1.127415 16 H 1.0000 0 1.008 2.837615 0.862132 -1.964037 17 H 1.0000 0 1.008 6.378157 -2.262306 -1.041936 18 H 1.0000 0 1.008 8.789876 -0.874994 2.625050 19 H 1.0000 0 1.008 6.021986 0.945688 3.871601 20 H 1.0000 0 1.008 2.294362 3.078246 1.963980 21 H 1.0000 0 1.008 1.713455 0.249816 3.665837 22 H 1.0000 0 1.008 -2.547304 0.541321 2.941211 23 H 1.0000 0 1.008 -2.059533 3.501250 1.432972 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343959864252 0.00000000 0.00000000 C 2 1 0 1.508485596158 127.25279035 0.00000000 C 3 2 1 1.514641753052 112.58168765 130.12414161 C 4 3 2 1.347162671798 118.76600693 184.54967902 C 5 4 3 1.514251332747 118.77738362 359.15574018 C 6 5 4 1.508579459248 112.79227720 175.99921670 C 7 6 5 1.344033187031 127.27996999 227.44113174 C 6 5 4 1.549033335287 110.32040817 46.13627490 C 3 2 1 1.547783110599 114.81379822 3.95038812 H 1 2 3 1.100932080676 120.97754909 179.51983289 H 1 2 3 1.101475537367 122.45511667 359.57685927 H 2 1 3 1.106286232642 118.41738657 180.31528422 H 3 2 1 1.121277933844 106.05828519 246.07596348 H 4 3 2 1.102419366349 119.68800838 3.45534983 H 5 4 3 1.102570971351 121.53660901 178.99329064 H 6 5 4 1.121164674911 105.78820290 291.16491651 H 7 6 5 1.106253599399 114.36152232 48.15687695 H 8 7 6 1.100953751643 120.95005420 180.76922600 H 8 7 6 1.101482331900 122.51819914 0.65624804 H 9 6 5 1.109216278166 108.58528722 194.71001912 H 9 6 5 1.109120110584 107.61194521 80.18919752 H 10 3 2 1.109139008998 107.11742706 52.87784360 H 10 3 2 1.109043199097 109.08591480 298.03196003 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539716078418 0.00000000 0.00000000 C 2 1 0 2.850624653703 127.25279035 0.00000000 C 3 2 1 2.862258104270 112.58168765 130.12414161 C 4 3 2 2.545768507539 118.76600693 184.54967902 C 5 4 3 2.861520316817 118.77738362 359.15574018 C 6 5 4 2.850802029238 112.79227720 175.99921670 C 7 6 5 2.539854638391 127.27996999 227.44113174 C 6 5 4 2.927248776008 110.32040817 46.13627490 C 3 2 1 2.924886193741 114.81379822 3.95038812 H 1 2 3 2.080460124525 120.97754909 179.51983289 H 1 2 3 2.081487108837 122.45511667 359.57685927 H 2 1 3 2.090578005421 118.41738657 180.31528422 H 3 2 1 2.118908214974 106.05828519 246.07596348 H 4 3 2 2.083270687131 119.68800838 3.45534983 H 5 4 3 2.083557179065 121.53660901 178.99329064 H 6 5 4 2.118694186609 105.78820290 291.16491651 H 7 6 5 2.090516337529 114.36152232 48.15687695 H 8 7 6 2.080501076719 120.95005420 180.76922600 H 8 7 6 2.081499948645 122.51819914 0.65624804 H 9 6 5 2.096114989021 108.58528722 194.71001912 H 9 6 5 2.095933258628 107.61194521 80.18919752 H 10 3 2 2.095968971456 107.11742706 52.87784360 H 10 3 2 2.095787916981 109.08591480 298.03196003 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11868 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.406199792512 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.356e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104603 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6059038597169319 0.00e+00 2.52e-04 1.73e-03 5.81e-03 0.700 0.1 2 -388.6060004186648484 -9.66e-05 2.30e-04 1.59e-03 4.51e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -388.6060758803515682 -7.55e-05 5.94e-04 4.03e-03 3.28e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6062551828343885 -1.79e-04 6.78e-05 3.52e-04 1.01e-04 0.1 5 -388.6062554218880223 -2.39e-07 4.89e-05 4.84e-04 2.16e-04 0.1 6 -388.6062555133358956 -9.14e-08 3.84e-05 2.18e-04 1.56e-04 0.1 7 -388.6062558359578816 -3.23e-07 1.45e-05 1.23e-04 2.39e-05 0.1 8 -388.6062558163120002 1.96e-08 1.06e-05 8.55e-05 3.16e-05 0.1 9 -388.6062558667152871 -5.04e-08 6.40e-06 6.19e-05 1.16e-05 0.1 10 -388.6062558561708329 1.05e-08 4.60e-06 3.28e-05 1.84e-05 0.1 11 -388.6062558702857359 -1.41e-08 1.29e-06 1.54e-05 2.18e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60625586727042 Eh -10574.51382 eV Components: Nuclear Repulsion : 498.40619979251198 Eh 13562.32219 eV Electronic Energy : -887.01245565978240 Eh -24136.83601 eV One Electron Energy: -1510.94020594084168 Eh -41114.77324 eV Two Electron Energy: 623.92775028105928 Eh 16977.93723 eV Virial components: Potential Energy : -772.48149336511926 Eh -21020.29009 eV Kinetic Energy : 383.87523749784884 Eh 10445.77627 eV Virial Ratio : 2.01232436455203 DFT components: N(Alpha) : 37.000021327152 electrons N(Beta) : 37.000021327152 electrons N(Total) : 74.000042654303 electrons E(X) : -56.309043166693 Eh E(C) : -2.428224010566 Eh E(XC) : -58.737267177259 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4115e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5421e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2939e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2769e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1839e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.6169e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024373628 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630629494896 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000503717 0.000140537 0.000050480 2 C : -0.000438272 0.000042084 -0.000185802 3 C : -0.000188313 0.000047569 -0.000163961 4 C : -0.000107929 -0.000391753 -0.000258200 5 C : 0.000090976 -0.000419581 -0.000223154 6 C : 0.000237379 -0.000006560 -0.000092783 7 C : 0.000471456 -0.000074940 -0.000027616 8 C : 0.000477365 0.000023985 0.000214681 9 C : 0.000099245 0.000261108 0.000281357 10 C : -0.000125253 0.000275192 0.000252641 11 H : -0.000089080 0.000013472 0.000004406 12 H : -0.000127475 0.000034080 0.000024409 13 H : -0.000104165 -0.000000843 -0.000058234 14 H : -0.000054409 0.000035500 -0.000088290 15 H : -0.000029526 -0.000142337 -0.000057266 16 H : 0.000012435 -0.000148078 -0.000048353 17 H : 0.000086805 0.000016031 -0.000065027 18 H : 0.000113476 -0.000030015 -0.000019021 19 H : 0.000083036 -0.000007029 0.000033530 20 H : 0.000116989 0.000005765 0.000064706 21 H : 0.000019275 0.000127445 0.000066677 22 H : 0.000008989 0.000036913 0.000117349 23 H : -0.000037043 0.000036085 0.000110741 24 H : -0.000012244 0.000125371 0.000066732 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014630266 RMS gradient ... 0.0001724193 MAX gradient ... 0.0005037167 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000038712 0.000004370 -0.000249829 2 C : -0.000002509 -0.000060584 0.000043824 3 C : 0.000317363 0.000055988 -0.000152671 4 C : 0.000155535 0.000030490 -0.000089891 5 C : -0.000249920 0.000140668 -0.000189806 6 C : -0.000085720 0.000291323 0.000009235 7 C : 0.000028065 -0.000155461 -0.000117636 8 C : 0.000088448 0.000013462 -0.000178515 9 C : -0.000110891 -0.000017159 0.000119134 10 C : -0.000341148 0.000498033 0.000607590 11 H : -0.000010631 0.000065420 0.000073869 12 H : -0.000085174 0.000011474 0.000112609 13 H : -0.000134288 -0.000070366 0.000002568 14 H : -0.000137912 -0.000034787 -0.000054112 15 H : 0.000055883 -0.000137343 0.000009958 16 H : -0.000022719 -0.000180449 0.000002359 17 H : 0.000111382 -0.000186256 -0.000036583 18 H : 0.000141527 -0.000080080 0.000086422 19 H : 0.000013078 0.000068394 0.000077621 20 H : 0.000053018 0.000016332 0.000116656 21 H : 0.000091193 -0.000075250 0.000037784 22 H : 0.000145945 0.000076497 -0.000024428 23 H : -0.000016130 -0.000239367 -0.000220170 24 H : 0.000034318 -0.000035350 0.000014012 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003663274 0.0001270210 0.0001552957 Norm of the Cartesian gradient ... 0.0012932345 RMS gradient ... 0.0001524092 MAX gradient ... 0.0006075903 ------- TIMINGS ------- Total SCF gradient time .... 0.719 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.043 sec ( 6.0%) RI-J Coulomb gradient .... 0.144 sec ( 20.1%) XC gradient .... 0.497 sec ( 69.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630629495 Eh Current gradient norm .... 0.001293235 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.994250798 Lowest eigenvalues of augmented Hessian: -0.000016912 0.000815303 0.005814131 0.015558931 0.018791627 Length of the computed step .... 0.107695544 The final length of the internal step .... 0.107695544 Converting the step to Cartesian space: Initial RMS(Int)= 0.0099992802 Transforming coordinates: Iter 0: RMS(Cart)= 0.0171644428 RMS(Int)= 0.0099920589 done Storing new coordinates .... done The predicted energy change is .... -0.000008554 Previously predicted energy change .... -0.000010090 Actually observed energy change .... -0.000014148 Ratio of predicted to observed change .... 1.402194968 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000141476 0.0000050000 NO RMS gradient 0.0001075733 0.0001000000 NO MAX gradient 0.0003663005 0.0003000000 NO RMS step 0.0099992802 0.0020000000 NO MAX step 0.0332828385 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.24 Max(Dihed) 1.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3440 0.000084 -0.0000 1.3439 2. B(C 2,C 1) 1.5085 0.000270 -0.0004 1.5081 3. B(C 3,C 2) 1.5146 0.000127 -0.0005 1.5142 4. B(C 4,C 3) 1.3472 -0.000156 0.0000 1.3472 5. B(C 5,C 4) 1.5143 0.000149 -0.0000 1.5142 6. B(C 6,C 5) 1.5086 0.000337 -0.0004 1.5082 7. B(C 7,C 6) 1.3440 0.000126 -0.0000 1.3440 8. B(C 8,C 5) 1.5490 0.000269 -0.0002 1.5488 9. B(C 9,C 8) 1.5500 0.000349 0.0003 1.5502 10. B(C 9,C 2) 1.5478 0.000366 0.0008 1.5486 11. B(H 10,C 0) 1.1009 -0.000009 0.0000 1.1010 12. B(H 11,C 0) 1.1015 0.000079 0.0000 1.1015 13. B(H 12,C 1) 1.1063 0.000073 0.0000 1.1063 14. B(H 13,C 2) 1.1213 -0.000031 0.0000 1.1213 15. B(H 14,C 3) 1.1024 0.000072 0.0000 1.1024 16. B(H 15,C 4) 1.1026 0.000154 -0.0001 1.1025 17. B(H 16,C 5) 1.1212 -0.000075 0.0001 1.1212 18. B(H 17,C 6) 1.1063 0.000051 0.0000 1.1063 19. B(H 18,C 7) 1.1010 0.000001 0.0000 1.1010 20. B(H 19,C 7) 1.1015 0.000074 -0.0000 1.1015 21. B(H 20,C 8) 1.1092 -0.000023 0.0000 1.1092 22. B(H 21,C 8) 1.1091 -0.000036 0.0001 1.1092 23. B(H 22,C 9) 1.1091 -0.000052 -0.0000 1.1091 24. B(H 23,C 9) 1.1090 -0.000040 -0.0000 1.1090 25. A(C 1,C 0,H 10) 120.98 0.000061 -0.01 120.97 26. A(H 10,C 0,H 11) 116.57 -0.000139 -0.03 116.53 27. A(C 1,C 0,H 11) 122.46 0.000077 0.04 122.50 28. A(C 0,C 1,H 12) 118.42 -0.000179 -0.03 118.38 29. A(C 2,C 1,H 12) 114.33 0.000056 0.01 114.34 30. A(C 0,C 1,C 2) 127.25 0.000123 0.02 127.27 31. A(C 9,C 2,H 13) 106.96 0.000123 -0.16 106.80 32. A(C 3,C 2,C 9) 109.48 -0.000020 0.18 109.66 33. A(C 1,C 2,H 13) 106.06 -0.000088 -0.01 106.05 34. A(C 3,C 2,H 13) 106.38 -0.000015 -0.12 106.27 35. A(C 1,C 2,C 9) 114.81 -0.000004 -0.02 114.80 36. A(C 1,C 2,C 3) 112.58 0.000009 0.09 112.67 37. A(C 4,C 3,H 14) 121.54 -0.000178 -0.01 121.53 38. A(C 2,C 3,C 4) 118.77 0.000087 0.01 118.77 39. A(C 2,C 3,H 14) 119.69 0.000091 0.00 119.69 40. A(C 5,C 4,H 15) 119.69 0.000050 0.04 119.73 41. A(C 3,C 4,H 15) 121.54 -0.000145 0.00 121.54 42. A(C 3,C 4,C 5) 118.78 0.000095 -0.05 118.73 43. A(C 4,C 5,C 8) 110.32 -0.000097 -0.24 110.08 44. A(C 8,C 5,H 16) 106.65 0.000197 0.03 106.68 45. A(C 6,C 5,H 16) 105.77 -0.000115 0.08 105.86 46. A(C 4,C 5,H 16) 105.79 -0.000085 0.13 105.91 47. A(C 4,C 5,C 6) 112.79 0.000084 0.02 112.82 48. A(C 6,C 5,C 8) 114.81 0.000015 0.01 114.82 49. A(C 7,C 6,H 17) 118.35 -0.000167 -0.01 118.35 50. A(C 5,C 6,H 17) 114.36 0.000182 0.01 114.37 51. A(C 5,C 6,C 7) 127.28 -0.000016 0.00 127.28 52. A(C 6,C 7,H 19) 122.52 0.000069 0.04 122.55 53. A(C 6,C 7,H 18) 120.95 0.000074 0.00 120.95 54. A(H 18,C 7,H 19) 116.53 -0.000143 -0.04 116.49 55. A(C 5,C 8,C 9) 114.02 0.000079 -0.04 113.99 56. A(H 20,C 8,H 21) 106.17 -0.000122 -0.00 106.17 57. A(C 9,C 8,H 21) 109.45 0.000171 0.07 109.52 58. A(C 5,C 8,H 21) 107.61 -0.000157 -0.09 107.52 59. A(C 9,C 8,H 20) 110.66 0.000049 -0.03 110.63 60. A(C 5,C 8,H 20) 108.59 -0.000041 0.09 108.68 61. A(C 2,C 9,C 8) 113.74 -0.000145 0.04 113.78 62. A(H 22,C 9,H 23) 106.45 0.000066 -0.03 106.43 63. A(C 8,C 9,H 23) 110.56 0.000020 -0.04 110.51 64. A(C 2,C 9,H 23) 109.09 0.000078 -0.05 109.04 65. A(C 8,C 9,H 22) 109.58 0.000093 0.01 109.59 66. A(C 2,C 9,H 22) 107.12 -0.000102 0.08 107.20 67. D(H 12,C 1,C 0,H 10) -0.16 -0.000007 0.01 -0.15 68. D(C 2,C 1,C 0,H 11) -0.42 -0.000052 -0.00 -0.43 69. D(C 2,C 1,C 0,H 10) 179.52 -0.000034 -0.03 179.49 70. D(H 12,C 1,C 0,H 11) 179.89 -0.000026 0.04 179.93 71. D(C 3,C 2,C 1,C 0) 130.12 0.000069 0.38 130.50 72. D(C 9,C 2,C 1,C 0) 3.95 0.000093 0.06 4.01 73. D(H 13,C 2,C 1,C 0) -113.92 0.000002 0.27 -113.65 74. D(C 9,C 2,C 1,H 12) -176.35 0.000067 0.02 -176.33 75. D(C 3,C 2,C 1,H 12) -50.18 0.000043 0.34 -49.84 76. D(H 14,C 3,C 2,C 9) 132.45 -0.000056 0.11 132.56 77. D(H 14,C 3,C 2,C 1) 3.46 -0.000041 -0.08 3.37 78. D(C 4,C 3,C 2,C 1) -175.45 -0.000018 -0.23 -175.68 79. D(C 4,C 3,C 2,C 9) -46.46 -0.000033 -0.04 -46.49 80. D(C 4,C 3,C 2,H 13) 68.79 0.000093 -0.20 68.60 81. D(C 5,C 4,C 3,C 2) -0.84 -0.000039 0.37 -0.48 82. D(H 15,C 4,C 3,H 14) 0.11 -0.000020 -0.04 0.07 83. D(H 15,C 4,C 3,C 2) 178.99 -0.000040 0.12 179.11 84. D(C 5,C 4,C 3,H 14) -179.73 -0.000018 0.21 -179.52 85. D(C 8,C 5,C 4,H 15) -133.70 0.000010 0.48 -133.22 86. D(C 8,C 5,C 4,C 3) 46.14 0.000008 0.23 46.37 87. D(C 6,C 5,C 4,H 15) -3.84 0.000018 0.31 -3.53 88. D(H 16,C 5,C 4,C 3) -68.84 -0.000130 0.25 -68.59 89. D(C 6,C 5,C 4,C 3) 176.00 0.000016 0.06 176.06 90. D(H 17,C 6,C 5,C 8) 175.69 -0.000094 0.38 176.07 91. D(H 17,C 6,C 5,C 4) 48.16 -0.000047 0.69 48.85 92. D(C 7,C 6,C 5,H 16) 112.27 0.000038 0.59 112.86 93. D(C 7,C 6,C 5,C 8) -5.03 -0.000137 0.49 -4.53 94. D(C 7,C 6,C 5,C 4) -132.56 -0.000090 0.80 -131.76 95. D(H 19,C 7,C 6,C 5) 0.66 0.000043 -0.08 0.58 96. D(H 18,C 7,C 6,H 17) 0.03 -0.000004 0.04 0.07 97. D(H 18,C 7,C 6,C 5) -179.23 0.000038 -0.07 -179.30 98. D(H 19,C 7,C 6,H 17) 179.92 0.000001 0.03 179.94 99. D(H 20,C 8,C 5,H 16) -50.86 -0.000059 -1.27 -52.13 100. D(H 20,C 8,C 5,C 6) 65.93 -0.000060 -1.14 64.79 101. D(H 20,C 8,C 5,C 4) -165.29 -0.000018 -1.31 -166.60 102. D(C 9,C 8,C 5,H 16) 73.02 0.000030 -1.27 71.74 103. D(C 9,C 8,C 5,C 6) -170.19 0.000028 -1.14 -171.33 104. D(C 9,C 8,C 5,C 4) -41.41 0.000071 -1.31 -42.73 105. D(H 22,C 9,C 8,H 21) -4.26 -0.000155 1.91 -2.36 106. D(H 22,C 9,C 8,H 20) -120.93 -0.000138 1.89 -119.04 107. D(H 22,C 9,C 8,C 5) 116.32 -0.000180 1.82 118.14 108. D(C 2,C 9,C 8,H 20) 119.22 0.000023 1.76 120.98 109. D(C 2,C 9,C 8,C 5) -3.53 -0.000019 1.69 -1.84 110. D(H 22,C 9,C 2,H 13) 170.24 -0.000015 -1.03 169.21 111. D(H 22,C 9,C 2,C 3) -74.88 0.000023 -1.16 -76.04 112. D(C 2,C 9,C 8,H 21) -124.11 0.000005 1.78 -122.33 113. D(H 22,C 9,C 2,C 1) 52.88 0.000015 -0.90 51.98 114. D(C 8,C 9,C 2,H 13) -68.53 -0.000059 -0.94 -69.47 115. D(C 8,C 9,C 2,C 3) 46.35 -0.000022 -1.07 45.27 116. D(C 8,C 9,C 2,C 1) 174.11 -0.000030 -0.81 173.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.326 %) Internal coordinates : 0.000 s ( 0.346 %) B/P matrices and projection : 0.001 s (16.935 %) Hessian update/contruction : 0.000 s ( 4.504 %) Making the step : 0.001 s (13.267 %) Converting the step to Cartesian: 0.000 s ( 1.243 %) Storing new data : 0.000 s ( 0.367 %) Checking convergence : 0.000 s ( 0.408 %) Final printing : 0.003 s (62.604 %) Total time : 0.005 s Time for energy+gradient : 5.067 s Time for complete geometry iter : 5.714 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.702656 0.716564 0.030487 C -2.785118 0.156953 -0.776430 C -1.288508 0.149514 -0.590719 C -0.688595 -1.232556 -0.741323 C 0.628977 -1.395952 -0.512683 C 1.455838 -0.187958 -0.125426 C 2.888727 -0.536809 0.190267 C 3.603769 -0.150804 1.260784 C 0.727271 0.624918 0.973312 C -0.794612 0.790779 0.729437 H -4.775595 0.666304 -0.211140 H -3.431360 1.245731 0.957655 H -3.133687 -0.359265 -1.690699 H -0.869258 0.766847 -1.427662 H -1.335326 -2.081356 -1.018126 H 1.110308 -2.384444 -0.594882 H 1.492968 0.464117 -1.036767 H 3.380775 -1.174895 -0.567711 H 4.653561 -0.459706 1.381899 H 3.183698 0.484767 2.056283 H 1.218268 1.615119 1.067070 H 0.893458 0.105153 1.938970 H -1.358027 0.313210 1.556882 H -1.074875 1.863764 0.737486 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.997006 1.354110 0.057611 1 C 6.0000 0 12.011 -5.263110 0.296599 -1.467240 2 C 6.0000 0 12.011 -2.434928 0.282540 -1.116297 3 C 6.0000 0 12.011 -1.301257 -2.329194 -1.400898 4 C 6.0000 0 12.011 1.188594 -2.637968 -0.968830 5 C 6.0000 0 12.011 2.751135 -0.355189 -0.237020 6 C 6.0000 0 12.011 5.458903 -1.014422 0.359553 7 C 6.0000 0 12.011 6.810136 -0.284978 2.382537 8 C 6.0000 0 12.011 1.374344 1.180925 1.839293 9 C 6.0000 0 12.011 -1.501600 1.494356 1.378437 10 H 1.0000 0 1.008 -9.024567 1.259133 -0.398997 11 H 1.0000 0 1.008 -6.484330 2.354091 1.809706 12 H 1.0000 0 1.008 -5.921809 -0.678912 -3.194959 13 H 1.0000 0 1.008 -1.642660 1.449131 -2.697890 14 H 1.0000 0 1.008 -2.523401 -3.933192 -1.923979 15 H 1.0000 0 1.008 2.098179 -4.505946 -1.124165 16 H 1.0000 0 1.008 2.821300 0.877055 -1.959206 17 H 1.0000 0 1.008 6.388738 -2.220230 -1.072819 18 H 1.0000 0 1.008 8.793955 -0.868718 2.611410 19 H 1.0000 0 1.008 6.016318 0.916078 3.885811 20 H 1.0000 0 1.008 2.302192 3.052132 2.016470 21 H 1.0000 0 1.008 1.688391 0.198711 3.664122 22 H 1.0000 0 1.008 -2.566300 0.591881 2.942081 23 H 1.0000 0 1.008 -2.031219 3.522004 1.393646 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343932707631 0.00000000 0.00000000 C 2 1 0 1.508106170299 127.27489564 0.00000000 C 3 2 1 1.514164653667 112.67073574 130.49915954 C 4 3 2 1.347208981012 118.77088712 184.31660533 C 5 4 3 1.514238277057 118.73063066 359.52202196 C 6 5 4 1.508154550628 112.81828835 176.06307424 C 7 6 5 1.343983282784 127.28482650 228.24080683 C 6 5 4 1.548806297423 110.07525668 46.36770298 C 3 2 1 1.548536993617 114.79987206 4.01304828 H 1 2 3 1.100957467196 120.96872060 179.49156338 H 1 2 3 1.101481292771 122.49892162 359.57332955 H 2 1 3 1.106286555699 118.38462611 180.35742957 H 3 2 1 1.121314118913 106.04623978 246.35107245 H 4 3 2 1.102425075874 119.69049738 3.37247361 H 5 4 3 1.102520652053 121.53753167 179.10776671 H 6 5 4 1.121215660921 105.91250374 291.41390166 H 7 6 5 1.106253609086 114.36736688 48.85028125 H 8 7 6 1.100977965048 120.95316174 180.70244306 H 8 7 6 1.101466240281 122.55360292 0.57542919 H 9 6 5 1.109217957615 108.67889922 193.39752484 H 9 6 5 1.109174705321 107.52937474 78.87890732 H 10 3 2 1.109131977506 107.19832130 51.97967218 H 10 3 2 1.109012741406 109.04091889 297.14509187 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539664759842 0.00000000 0.00000000 C 2 1 0 2.849907642741 127.27489564 0.00000000 C 3 2 1 2.861356517095 112.67073574 130.49915954 C 4 3 2 2.545856019271 118.77088712 184.31660533 C 5 4 3 2.861495645139 118.73063066 359.52202196 C 6 5 4 2.849999068314 112.81828835 176.06307424 C 7 6 5 2.539760333030 127.28482650 228.24080683 C 6 5 4 2.926819736621 110.07525668 46.36770298 C 3 2 1 2.926310826183 114.79987206 4.01304828 H 1 2 3 2.080508098095 120.96872060 179.49156338 H 1 2 3 2.081497984975 122.49892162 359.57332955 H 2 1 3 2.090578615909 118.38462611 180.35742957 H 3 2 1 2.118976594845 106.04623978 246.35107245 H 4 3 2 2.083281476569 119.69049738 3.37247361 H 5 4 3 2.083462089373 121.53753167 179.10776671 H 6 5 4 2.118790536205 105.91250374 291.41390166 H 7 6 5 2.090516355834 114.36736688 48.85028125 H 8 7 6 2.080546833423 120.95316174 180.70244306 H 8 7 6 2.081469539891 122.55360292 0.57542919 H 9 6 5 2.096118162720 108.67889922 193.39752484 H 9 6 5 2.096036427730 107.52937474 78.87890732 H 10 3 2 2.095955683861 107.19832130 51.97967218 H 10 3 2 2.095730360286 109.04091889 297.14509187 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11873 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.430906077038 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.357e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104621 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6059078188418425 0.00e+00 2.56e-04 1.62e-03 5.34e-03 0.700 0.1 2 -388.6060062385333822 -9.84e-05 2.33e-04 1.49e-03 4.14e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -388.6060831135642957 -7.69e-05 6.02e-04 3.77e-03 3.01e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6062657689334401 -1.83e-04 6.82e-05 3.29e-04 1.00e-04 0.1 5 -388.6062660281842227 -2.59e-07 4.91e-05 4.81e-04 2.11e-04 0.1 6 -388.6062660959366895 -6.78e-08 3.85e-05 2.06e-04 1.61e-04 0.1 7 -388.6062664265069770 -3.31e-07 1.49e-05 1.20e-04 2.47e-05 0.1 8 -388.6062664061615806 2.03e-08 1.08e-05 9.08e-05 3.27e-05 0.1 9 -388.6062664590333497 -5.29e-08 6.57e-06 6.59e-05 1.29e-05 0.1 10 -388.6062664495959780 9.44e-09 4.71e-06 3.47e-05 2.03e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60626646359299 Eh -10574.51411 eV Components: Nuclear Repulsion : 498.43090607703834 Eh 13562.99448 eV Electronic Energy : -887.03717254063133 Eh -24137.50859 eV One Electron Energy: -1510.98881294142507 Eh -41116.09590 eV Two Electron Energy: 623.95164040079374 Eh 16978.58731 eV Virial components: Potential Energy : -772.48211366068642 Eh -21020.30696 eV Kinetic Energy : 383.87584719709344 Eh 10445.79286 eV Virial Ratio : 2.01232278430914 DFT components: N(Alpha) : 37.000018593814 electrons N(Beta) : 37.000018593814 electrons N(Total) : 74.000037187628 electrons E(X) : -56.309201890695 Eh E(C) : -2.428239403773 Eh E(XC) : -58.737441294468 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.4374e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4713e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7114e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0093e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0316e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8556e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024375701 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630642164789 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000503487 0.000140900 0.000049726 2 C : -0.000438844 0.000040724 -0.000185454 3 C : -0.000188275 0.000046787 -0.000164154 4 C : -0.000107772 -0.000393010 -0.000257072 5 C : 0.000090934 -0.000419198 -0.000222644 6 C : 0.000236971 -0.000005959 -0.000092727 7 C : 0.000471881 -0.000072333 -0.000029466 8 C : 0.000477902 0.000024064 0.000214413 9 C : 0.000098452 0.000257823 0.000283696 10 C : -0.000124538 0.000277975 0.000250940 11 H : -0.000089005 0.000013545 0.000004328 12 H : -0.000127375 0.000034318 0.000024135 13 H : -0.000104294 -0.000001372 -0.000057925 14 H : -0.000054502 0.000034881 -0.000088347 15 H : -0.000029627 -0.000142689 -0.000056622 16 H : 0.000012428 -0.000148203 -0.000048479 17 H : 0.000086658 0.000016475 -0.000064820 18 H : 0.000113793 -0.000029045 -0.000019884 19 H : 0.000083195 -0.000006977 0.000033378 20 H : 0.000117020 0.000005567 0.000064861 21 H : 0.000019137 0.000125954 0.000068069 22 H : 0.000008357 0.000035416 0.000117779 23 H : -0.000037300 0.000037604 0.000110506 24 H : -0.000011710 0.000126755 0.000065762 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014631167 RMS gradient ... 0.0001724300 MAX gradient ... 0.0005034869 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000063972 -0.000064751 -0.000289926 2 C : 0.000134269 0.000014699 0.000092889 3 C : 0.000026460 -0.000348388 -0.000288180 4 C : 0.000191559 0.000216116 -0.000094221 5 C : -0.000235165 0.000150690 -0.000139233 6 C : 0.000172687 0.000079073 -0.000069828 7 C : -0.000068271 -0.000029537 -0.000113834 8 C : -0.000019488 -0.000023092 -0.000251331 9 C : -0.000164723 -0.000012190 0.000075754 10 C : -0.000418801 0.000606553 0.000570756 11 H : -0.000026683 0.000073994 0.000090551 12 H : -0.000146986 0.000031907 0.000121394 13 H : -0.000156201 -0.000058728 0.000014421 14 H : -0.000062166 0.000003714 -0.000003694 15 H : 0.000055374 -0.000139003 0.000025281 16 H : -0.000060002 -0.000178156 0.000001332 17 H : 0.000052766 -0.000146743 -0.000027218 18 H : 0.000150865 -0.000066665 0.000084784 19 H : 0.000019926 0.000085363 0.000103311 20 H : 0.000120397 0.000008993 0.000143364 21 H : 0.000096789 -0.000073489 0.000095244 22 H : 0.000188555 0.000102406 -0.000000003 23 H : -0.000078707 -0.000218744 -0.000232594 24 H : 0.000163576 -0.000014024 0.000090981 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003781888 0.0002107829 0.0002389332 Norm of the Cartesian gradient ... 0.0014169938 RMS gradient ... 0.0001669943 MAX gradient ... 0.0006065525 ------- TIMINGS ------- Total SCF gradient time .... 0.746 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 6.2%) RI-J Coulomb gradient .... 0.157 sec ( 21.1%) XC gradient .... 0.508 sec ( 68.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630642165 Eh Current gradient norm .... 0.001416994 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.993467678 Lowest eigenvalues of augmented Hessian: -0.000016780 0.000612305 0.005027757 0.015470659 0.017547187 Length of the computed step .... 0.114864189 The final length of the internal step .... 0.114864189 Converting the step to Cartesian space: Initial RMS(Int)= 0.0106648722 Transforming coordinates: Iter 0: RMS(Cart)= 0.0181735297 RMS(Int)= 0.5833613258 done Storing new coordinates .... done The predicted energy change is .... -0.000008501 Previously predicted energy change .... -0.000008554 Actually observed energy change .... -0.000012670 Ratio of predicted to observed change .... 1.481195597 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000126699 0.0000050000 NO RMS gradient 0.0001173138 0.0001000000 NO MAX gradient 0.0004678881 0.0003000000 NO RMS step 0.0106648722 0.0020000000 NO MAX step 0.0370455014 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.22 Max(Dihed) 2.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3439 0.000041 -0.0000 1.3439 2. B(C 2,C 1) 1.5081 0.000125 -0.0004 1.5077 3. B(C 3,C 2) 1.5142 -0.000008 -0.0004 1.5138 4. B(C 4,C 3) 1.3472 -0.000150 0.0001 1.3473 5. B(C 5,C 4) 1.5142 0.000124 -0.0001 1.5142 6. B(C 6,C 5) 1.5082 0.000193 -0.0005 1.5076 7. B(C 7,C 6) 1.3440 0.000084 -0.0001 1.3439 8. B(C 8,C 5) 1.5488 0.000334 -0.0006 1.5482 9. B(C 9,C 8) 1.5502 0.000395 -0.0002 1.5500 10. B(C 9,C 2) 1.5485 0.000468 0.0001 1.5487 11. B(H 10,C 0) 1.1010 0.000003 0.0000 1.1010 12. B(H 11,C 0) 1.1015 0.000080 -0.0001 1.1014 13. B(H 12,C 1) 1.1063 0.000066 -0.0001 1.1062 14. B(H 13,C 2) 1.1213 -0.000018 0.0001 1.1214 15. B(H 14,C 3) 1.1024 0.000070 -0.0001 1.1024 16. B(H 15,C 4) 1.1025 0.000136 -0.0002 1.1024 17. B(H 16,C 5) 1.1212 -0.000064 0.0001 1.1213 18. B(H 17,C 6) 1.1063 0.000047 -0.0000 1.1062 19. B(H 18,C 7) 1.1010 0.000006 0.0000 1.1010 20. B(H 19,C 7) 1.1015 0.000064 -0.0001 1.1014 21. B(H 20,C 8) 1.1092 -0.000012 -0.0000 1.1092 22. B(H 21,C 8) 1.1092 -0.000023 0.0001 1.1092 23. B(H 22,C 9) 1.1091 -0.000044 0.0000 1.1092 24. B(H 23,C 9) 1.1090 -0.000051 0.0001 1.1091 25. A(C 1,C 0,H 10) 120.97 0.000046 -0.02 120.95 26. A(H 10,C 0,H 11) 116.53 -0.000198 0.02 116.55 27. A(C 1,C 0,H 11) 122.50 0.000152 0.01 122.50 28. A(C 0,C 1,H 12) 118.38 -0.000230 0.01 118.40 29. A(C 2,C 1,H 12) 114.34 0.000058 -0.01 114.33 30. A(C 0,C 1,C 2) 127.27 0.000171 -0.00 127.27 31. A(C 9,C 2,H 13) 106.80 0.000055 -0.18 106.63 32. A(C 3,C 2,C 9) 109.66 -0.000028 0.20 109.86 33. A(C 1,C 2,H 13) 106.05 -0.000041 -0.00 106.05 34. A(C 3,C 2,H 13) 106.27 -0.000031 -0.13 106.14 35. A(C 1,C 2,C 9) 114.80 -0.000031 -0.00 114.80 36. A(C 1,C 2,C 3) 112.67 0.000074 0.08 112.75 37. A(C 4,C 3,H 14) 121.53 -0.000210 0.04 121.57 38. A(C 2,C 3,C 4) 118.77 0.000150 -0.02 118.75 39. A(C 2,C 3,H 14) 119.69 0.000060 -0.01 119.68 40. A(C 5,C 4,H 15) 119.73 0.000082 0.01 119.74 41. A(C 3,C 4,H 15) 121.54 -0.000182 0.03 121.57 42. A(C 3,C 4,C 5) 118.73 0.000100 -0.04 118.69 43. A(C 4,C 5,C 8) 110.08 -0.000141 -0.22 109.86 44. A(C 8,C 5,H 16) 106.68 0.000158 -0.02 106.66 45. A(C 6,C 5,H 16) 105.85 -0.000099 0.10 105.96 46. A(C 4,C 5,H 16) 105.91 -0.000076 0.16 106.07 47. A(C 4,C 5,C 6) 112.82 0.000157 -0.02 112.80 48. A(C 6,C 5,C 8) 114.82 -0.000000 0.02 114.84 49. A(C 7,C 6,H 17) 118.35 -0.000196 0.03 118.38 50. A(C 5,C 6,H 17) 114.37 0.000168 -0.03 114.33 51. A(C 5,C 6,C 7) 127.28 0.000027 0.00 127.29 52. A(C 6,C 7,H 19) 122.55 0.000147 -0.00 122.55 53. A(C 6,C 7,H 18) 120.95 0.000067 -0.02 120.94 54. A(H 18,C 7,H 19) 116.49 -0.000215 0.02 116.51 55. A(C 5,C 8,C 9) 113.98 0.000110 -0.08 113.90 56. A(H 20,C 8,H 21) 106.17 -0.000171 0.06 106.22 57. A(C 9,C 8,H 21) 109.52 0.000222 0.03 109.55 58. A(C 5,C 8,H 21) 107.53 -0.000169 -0.05 107.48 59. A(C 9,C 8,H 20) 110.63 0.000023 -0.05 110.58 60. A(C 5,C 8,H 20) 108.68 -0.000041 0.11 108.79 61. A(C 2,C 9,C 8) 113.76 -0.000178 0.07 113.83 62. A(H 22,C 9,H 23) 106.43 0.000095 -0.08 106.35 63. A(C 8,C 9,H 23) 110.52 -0.000167 -0.02 110.50 64. A(C 2,C 9,H 23) 109.04 0.000245 -0.11 108.93 65. A(C 8,C 9,H 22) 109.59 0.000150 -0.02 109.57 66. A(C 2,C 9,H 22) 107.20 -0.000125 0.17 107.37 67. D(H 12,C 1,C 0,H 10) -0.15 -0.000014 0.03 -0.12 68. D(C 2,C 1,C 0,H 11) -0.43 -0.000036 0.04 -0.38 69. D(C 2,C 1,C 0,H 10) 179.49 -0.000024 0.01 179.50 70. D(H 12,C 1,C 0,H 11) 179.93 -0.000027 0.07 180.00 71. D(C 3,C 2,C 1,C 0) 130.50 0.000057 0.17 130.67 72. D(C 9,C 2,C 1,C 0) 4.01 0.000057 -0.18 3.84 73. D(H 13,C 2,C 1,C 0) -113.65 0.000035 0.04 -113.61 74. D(C 9,C 2,C 1,H 12) -176.33 0.000048 -0.20 -176.53 75. D(C 3,C 2,C 1,H 12) -49.85 0.000048 0.14 -49.71 76. D(H 14,C 3,C 2,C 9) 132.56 -0.000062 0.24 132.80 77. D(H 14,C 3,C 2,C 1) 3.37 -0.000056 0.02 3.39 78. D(C 4,C 3,C 2,C 1) -175.68 -0.000019 -0.24 -175.92 79. D(C 4,C 3,C 2,C 9) -46.49 -0.000025 -0.02 -46.51 80. D(C 4,C 3,C 2,H 13) 68.60 0.000010 -0.19 68.40 81. D(C 5,C 4,C 3,C 2) -0.48 -0.000051 0.42 -0.06 82. D(H 15,C 4,C 3,H 14) 0.07 -0.000016 -0.05 0.02 83. D(H 15,C 4,C 3,C 2) 179.11 -0.000051 0.21 179.32 84. D(C 5,C 4,C 3,H 14) -179.52 -0.000016 0.16 -179.35 85. D(C 8,C 5,C 4,H 15) -133.23 0.000011 0.40 -132.83 86. D(C 8,C 5,C 4,C 3) 46.37 0.000010 0.19 46.55 87. D(C 6,C 5,C 4,H 15) -3.53 0.000020 0.22 -3.31 88. D(H 16,C 5,C 4,C 3) -68.59 -0.000066 0.22 -68.36 89. D(C 6,C 5,C 4,C 3) 176.06 0.000018 0.01 176.07 90. D(H 17,C 6,C 5,C 8) 176.07 -0.000082 0.57 176.64 91. D(H 17,C 6,C 5,C 4) 48.85 -0.000023 0.88 49.73 92. D(C 7,C 6,C 5,H 16) 112.86 0.000015 0.77 113.63 93. D(C 7,C 6,C 5,C 8) -4.54 -0.000114 0.71 -3.82 94. D(C 7,C 6,C 5,C 4) -131.76 -0.000055 1.02 -130.74 95. D(H 19,C 7,C 6,C 5) 0.58 0.000037 -0.13 0.44 96. D(H 18,C 7,C 6,H 17) 0.07 0.000004 0.03 0.10 97. D(H 18,C 7,C 6,C 5) -179.30 0.000035 -0.11 -179.41 98. D(H 19,C 7,C 6,H 17) 179.94 0.000005 0.01 179.96 99. D(H 20,C 8,C 5,H 16) -52.13 -0.000076 -1.24 -53.37 100. D(H 20,C 8,C 5,C 6) 64.79 -0.000093 -1.11 63.68 101. D(H 20,C 8,C 5,C 4) -166.60 -0.000001 -1.31 -167.91 102. D(C 9,C 8,C 5,H 16) 71.74 0.000000 -1.27 70.47 103. D(C 9,C 8,C 5,C 6) -171.33 -0.000017 -1.14 -172.48 104. D(C 9,C 8,C 5,C 4) -42.72 0.000075 -1.34 -44.07 105. D(H 22,C 9,C 8,H 21) -2.36 -0.000180 2.12 -0.23 106. D(H 22,C 9,C 8,H 20) -119.04 -0.000118 2.07 -116.98 107. D(H 22,C 9,C 8,C 5) 118.14 -0.000162 2.02 120.16 108. D(C 2,C 9,C 8,H 20) 120.98 0.000054 1.82 122.80 109. D(C 2,C 9,C 8,C 5) -1.83 0.000010 1.77 -0.06 110. D(H 22,C 9,C 2,H 13) 169.21 -0.000028 -1.12 168.09 111. D(H 22,C 9,C 2,C 3) -76.04 -0.000049 -1.27 -77.31 112. D(C 2,C 9,C 8,H 21) -122.33 -0.000008 1.88 -120.45 113. D(H 22,C 9,C 2,C 1) 51.98 0.000004 -1.00 50.98 114. D(C 8,C 9,C 2,H 13) -69.47 -0.000040 -0.99 -70.47 115. D(C 8,C 9,C 2,C 3) 45.27 -0.000060 -1.14 44.13 116. D(C 8,C 9,C 2,C 1) 173.29 -0.000008 -0.87 172.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.954 %) Internal coordinates : 0.000 s ( 1.280 %) B/P matrices and projection : 0.002 s (35.957 %) Hessian update/contruction : 0.000 s ( 5.140 %) Making the step : 0.001 s (16.005 %) Converting the step to Cartesian: 0.000 s ( 1.713 %) Storing new data : 0.000 s ( 0.412 %) Checking convergence : 0.000 s ( 0.455 %) Final printing : 0.002 s (38.083 %) Total time : 0.005 s Time for energy+gradient : 5.076 s Time for complete geometry iter : 5.691 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701625 0.716976 0.030446 C -2.785239 0.151579 -0.773696 C -1.288811 0.145202 -0.589886 C -0.687137 -1.236256 -0.735123 C 0.632018 -1.395323 -0.511758 C 1.455095 -0.184218 -0.126400 C 2.890136 -0.527432 0.183154 C 3.602086 -0.155316 1.260521 C 0.725130 0.617633 0.978626 C -0.792828 0.799492 0.723241 H -4.774804 0.664897 -0.209738 H -3.429120 1.253168 0.953103 H -3.134782 -0.370614 -1.684121 H -0.870592 0.757303 -1.431254 H -1.332997 -2.086960 -1.007820 H 1.116320 -2.382220 -0.593405 H 1.484269 0.473012 -1.034481 H 3.385898 -1.149920 -0.585252 H 4.653680 -0.459910 1.376867 H 3.177699 0.464238 2.066182 H 1.222175 1.602646 1.092813 H 0.878580 0.080199 1.936760 H -1.366760 0.345577 1.556809 H -1.058392 1.876244 0.711374 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.995058 1.354889 0.057535 1 C 6.0000 0 12.011 -5.263340 0.286443 -1.462074 2 C 6.0000 0 12.011 -2.435499 0.274392 -1.114723 3 C 6.0000 0 12.011 -1.298501 -2.336186 -1.389180 4 C 6.0000 0 12.011 1.194341 -2.636778 -0.967083 5 C 6.0000 0 12.011 2.749731 -0.348121 -0.238862 6 C 6.0000 0 12.011 5.461565 -0.996701 0.346110 7 C 6.0000 0 12.011 6.806955 -0.293505 2.382040 8 C 6.0000 0 12.011 1.370297 1.167157 1.849336 9 C 6.0000 0 12.011 -1.498228 1.510821 1.366728 10 H 1.0000 0 1.008 -9.023072 1.256473 -0.396348 11 H 1.0000 0 1.008 -6.480097 2.368145 1.801105 12 H 1.0000 0 1.008 -5.923879 -0.700359 -3.182527 13 H 1.0000 0 1.008 -1.645180 1.431096 -2.704678 14 H 1.0000 0 1.008 -2.519000 -3.943783 -1.904503 15 H 1.0000 0 1.008 2.109540 -4.501744 -1.121372 16 H 1.0000 0 1.008 2.804862 0.893863 -1.954886 17 H 1.0000 0 1.008 6.398419 -2.173034 -1.105965 18 H 1.0000 0 1.008 8.794181 -0.869103 2.601902 19 H 1.0000 0 1.008 6.004980 0.877282 3.904518 20 H 1.0000 0 1.008 2.309577 3.028562 2.065116 21 H 1.0000 0 1.008 1.660275 0.151554 3.659946 22 H 1.0000 0 1.008 -2.582802 0.653045 2.941943 23 H 1.0000 0 1.008 -2.000070 3.545587 1.344302 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343905369630 0.00000000 0.00000000 C 2 1 0 1.507688802299 127.27348736 0.00000000 C 3 2 1 1.513780812076 112.74676016 130.66402840 C 4 3 2 1.347354533810 118.74934018 184.07921214 C 5 4 3 1.514176824321 118.68321249 359.94189114 C 6 5 4 1.507634331364 112.80380218 176.07450536 C 7 6 5 1.343898764795 127.28816808 229.25816574 C 6 5 4 1.548191768192 109.85344814 46.55177040 C 3 2 1 1.548676133365 114.80023028 3.83739209 H 1 2 3 1.100960425971 120.94645485 179.49813639 H 1 2 3 1.101389027565 122.50450216 359.61777461 H 2 1 3 1.106227123132 118.39771457 180.38398433 H 3 2 1 1.121371907117 106.04461372 246.39489818 H 4 3 2 1.102359179415 119.67760822 3.38756317 H 5 4 3 1.102352733534 121.57100342 179.31400640 H 6 5 4 1.121344178798 106.07168721 291.63791738 H 7 6 5 1.106217907084 114.33430697 49.72694612 H 8 7 6 1.100983277893 120.93813807 180.58818943 H 8 7 6 1.101380980823 122.55118469 0.44286705 H 9 6 5 1.109208460471 108.79188587 192.09283941 H 9 6 5 1.109234799005 107.47911815 77.47827660 H 10 3 2 1.109176562075 107.37375602 50.97826058 H 10 3 2 1.109080541350 108.92987183 296.20230530 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539613098507 0.00000000 0.00000000 C 2 1 0 2.849118931525 127.27348736 0.00000000 C 3 2 1 2.860631161608 112.74676016 130.66402840 C 4 3 2 2.546131074197 118.74934018 184.07921214 C 5 4 3 2.861379516298 118.68321249 359.94189114 C 6 5 4 2.849015996375 112.80380218 176.07450536 C 7 6 5 2.539600617178 127.28816808 229.25816574 C 6 5 4 2.925658444674 109.85344814 46.55177040 C 3 2 1 2.926573762199 114.80023028 3.83739209 H 1 2 3 2.080513689371 120.94645485 179.49813639 H 1 2 3 2.081323629004 122.50450216 359.61777461 H 2 1 3 2.090466304636 118.39771457 180.38398433 H 3 2 1 2.119085798724 106.04461372 246.39489818 H 4 3 2 2.083156950309 119.67760822 3.38756317 H 5 4 3 2.083144769358 121.57100342 179.31400640 H 6 5 4 2.119033399796 106.07168721 291.63791738 H 7 6 5 2.090448888829 114.33430697 49.72694612 H 8 7 6 2.080556873245 120.93813807 180.58818943 H 8 7 6 2.081308422865 122.55118469 0.44286705 H 9 6 5 2.096100215718 108.79188587 192.09283941 H 9 6 5 2.096149988334 107.47911815 77.47827660 H 10 3 2 2.096039936486 107.37375602 50.97826058 H 10 3 2 2.095858483612 108.92987183 296.20230530 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4736 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11870 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.522264540400 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.349e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104612 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6058609078484665 0.00e+00 2.74e-04 1.74e-03 5.88e-03 0.700 0.1 2 -388.6059732528789823 -1.12e-04 2.49e-04 1.59e-03 4.64e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6060610195578988 -8.78e-05 1.93e-04 1.21e-03 3.43e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6061235985817461 -6.26e-05 4.75e-04 2.92e-03 2.46e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -388.6062702092941095 -1.47e-04 2.80e-05 1.45e-04 4.41e-05 0.1 6 -388.6062703321936738 -1.23e-07 7.96e-06 7.59e-05 1.64e-05 0.1 7 -388.6062703128717999 1.93e-08 6.15e-06 5.85e-05 4.30e-05 0.1 8 -388.6062703388718660 -2.60e-08 3.10e-06 1.73e-05 4.49e-06 0.1 9 -388.6062703371874818 1.68e-09 1.87e-06 1.15e-05 6.21e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60627033975749 Eh -10574.51421 eV Components: Nuclear Repulsion : 498.52226454039959 Eh 13565.48047 eV Electronic Energy : -887.12853488015708 Eh -24139.99469 eV One Electron Energy: -1511.17035774493957 Eh -41121.03599 eV Two Electron Energy: 624.04182286478249 Eh 16981.04130 eV Virial components: Potential Energy : -772.48540808921416 Eh -21020.39661 eV Kinetic Energy : 383.87913774945662 Eh 10445.88240 eV Virial Ratio : 2.01231411693278 DFT components: N(Alpha) : 37.000023207357 electrons N(Beta) : 37.000023207357 electrons N(Total) : 74.000046414714 electrons E(X) : -56.310015552514 Eh E(C) : -2.428329145338 Eh E(XC) : -58.738344697852 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6844e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1523e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8685e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4639e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.2091e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4263e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024382850 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630653190136 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000503529 0.000140773 0.000049677 2 C : -0.000439616 0.000039267 -0.000185035 3 C : -0.000188323 0.000046026 -0.000164527 4 C : -0.000107623 -0.000394608 -0.000255879 5 C : 0.000090930 -0.000418873 -0.000222113 6 C : 0.000236632 -0.000005176 -0.000092726 7 C : 0.000472454 -0.000069770 -0.000031253 8 C : 0.000478518 0.000023532 0.000214827 9 C : 0.000097912 0.000255036 0.000285638 10 C : -0.000123776 0.000281506 0.000248433 11 H : -0.000088996 0.000013519 0.000004354 12 H : -0.000127413 0.000034384 0.000024050 13 H : -0.000104459 -0.000001901 -0.000057657 14 H : -0.000054619 0.000034178 -0.000088431 15 H : -0.000029741 -0.000143101 -0.000055928 16 H : 0.000012459 -0.000148321 -0.000048632 17 H : 0.000086533 0.000017000 -0.000064553 18 H : 0.000114141 -0.000028036 -0.000020797 19 H : 0.000083357 -0.000007037 0.000033330 20 H : 0.000117071 0.000005163 0.000065217 21 H : 0.000019029 0.000124610 0.000069319 22 H : 0.000007760 0.000034068 0.000118090 23 H : -0.000037545 0.000039421 0.000110178 24 H : -0.000011158 0.000128339 0.000064417 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014637443 RMS gradient ... 0.0001725039 MAX gradient ... 0.0005035293 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000141487 -0.000078846 -0.000187058 2 C : 0.000208360 0.000063902 0.000103214 3 C : -0.000228555 -0.000569358 -0.000290851 4 C : 0.000079479 0.000313401 -0.000034228 5 C : -0.000051965 0.000091687 -0.000033530 6 C : 0.000308568 -0.000188382 -0.000089389 7 C : -0.000154582 0.000097136 -0.000042426 8 C : -0.000125430 -0.000026413 -0.000228197 9 C : -0.000127498 0.000016439 -0.000017081 10 C : -0.000279552 0.000375976 0.000277322 11 H : -0.000023071 0.000048000 0.000068304 12 H : -0.000148128 0.000026711 0.000069720 13 H : -0.000107357 -0.000025754 0.000021334 14 H : 0.000038635 0.000060201 0.000047057 15 H : 0.000040364 -0.000070354 0.000019460 16 H : -0.000076540 -0.000086979 -0.000012272 17 H : -0.000027643 -0.000019517 -0.000003160 18 H : 0.000085986 -0.000025739 0.000050986 19 H : 0.000017311 0.000065076 0.000080176 20 H : 0.000139495 -0.000009420 0.000105648 21 H : 0.000050715 -0.000034588 0.000087609 22 H : 0.000138229 0.000076806 0.000027705 23 H : -0.000110412 -0.000111867 -0.000147217 24 H : 0.000212105 0.000011878 0.000126873 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003704764 0.0002692080 0.0003078914 Norm of the Cartesian gradient ... 0.0012360041 RMS gradient ... 0.0001456645 MAX gradient ... 0.0005693579 ------- TIMINGS ------- Total SCF gradient time .... 0.723 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.144 sec ( 20.0%) XC gradient .... 0.518 sec ( 71.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630653190 Eh Current gradient norm .... 0.001236004 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999268813 Lowest eigenvalues of augmented Hessian: -0.000006229 0.000633138 0.004674299 0.015019319 0.016296536 Length of the computed step .... 0.038261983 The final length of the internal step .... 0.038261983 Converting the step to Cartesian space: Initial RMS(Int)= 0.0035525359 Transforming coordinates: Iter 0: RMS(Cart)= 0.0066062607 RMS(Int)= 0.0035522810 done Storing new coordinates .... done The predicted energy change is .... -0.000003119 Previously predicted energy change .... -0.000008501 Actually observed energy change .... -0.000011025 Ratio of predicted to observed change .... 1.296974237 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000110253 0.0000050000 NO RMS gradient 0.0000882144 0.0001000000 YES MAX gradient 0.0003129347 0.0003000000 NO RMS step 0.0035525359 0.0020000000 NO MAX step 0.0128184431 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.12 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3439 -0.000015 0.0000 1.3439 2. B(C 2,C 1) 1.5077 -0.000082 -0.0000 1.5077 3. B(C 3,C 2) 1.5138 -0.000161 0.0001 1.5139 4. B(C 4,C 3) 1.3474 -0.000054 0.0001 1.3474 5. B(C 5,C 4) 1.5142 0.000022 0.0000 1.5142 6. B(C 6,C 5) 1.5076 -0.000063 -0.0001 1.5076 7. B(C 7,C 6) 1.3439 -0.000005 -0.0000 1.3439 8. B(C 8,C 5) 1.5482 0.000208 -0.0004 1.5477 9. B(C 9,C 8) 1.5500 0.000220 -0.0004 1.5496 10. B(C 9,C 2) 1.5487 0.000313 -0.0004 1.5482 11. B(H 10,C 0) 1.1010 0.000005 -0.0000 1.1010 12. B(H 11,C 0) 1.1014 0.000033 -0.0001 1.1013 13. B(H 12,C 1) 1.1062 0.000030 -0.0001 1.1062 14. B(H 13,C 2) 1.1214 0.000013 -0.0000 1.1214 15. B(H 14,C 3) 1.1024 0.000028 -0.0001 1.1023 16. B(H 15,C 4) 1.1024 0.000047 -0.0001 1.1022 17. B(H 16,C 5) 1.1213 -0.000013 0.0001 1.1214 18. B(H 17,C 6) 1.1062 0.000017 -0.0000 1.1062 19. B(H 18,C 7) 1.1010 0.000007 -0.0000 1.1010 20. B(H 19,C 7) 1.1014 0.000020 -0.0001 1.1013 21. B(H 20,C 8) 1.1092 0.000003 -0.0000 1.1092 22. B(H 21,C 8) 1.1092 0.000003 0.0000 1.1092 23. B(H 22,C 9) 1.1092 -0.000012 0.0000 1.1092 24. B(H 23,C 9) 1.1091 -0.000037 0.0001 1.1092 25. A(C 1,C 0,H 10) 120.95 0.000007 -0.01 120.93 26. A(H 10,C 0,H 11) 116.55 -0.000169 0.05 116.60 27. A(C 1,C 0,H 11) 122.50 0.000162 -0.04 122.47 28. A(C 0,C 1,H 12) 118.40 -0.000167 0.04 118.44 29. A(C 2,C 1,H 12) 114.33 0.000042 -0.02 114.31 30. A(C 0,C 1,C 2) 127.27 0.000126 -0.02 127.25 31. A(C 9,C 2,H 13) 106.63 -0.000036 -0.04 106.58 32. A(C 3,C 2,C 9) 109.85 -0.000021 0.07 109.93 33. A(C 1,C 2,H 13) 106.04 0.000023 -0.00 106.04 34. A(C 3,C 2,H 13) 106.14 -0.000020 -0.05 106.08 35. A(C 1,C 2,C 9) 114.80 -0.000056 0.01 114.81 36. A(C 1,C 2,C 3) 112.75 0.000106 -0.00 112.74 37. A(C 4,C 3,H 14) 121.57 -0.000145 0.04 121.61 38. A(C 2,C 3,C 4) 118.75 0.000132 -0.03 118.72 39. A(C 2,C 3,H 14) 119.68 0.000012 -0.02 119.66 40. A(C 5,C 4,H 15) 119.74 0.000092 -0.03 119.71 41. A(C 3,C 4,H 15) 121.57 -0.000133 0.03 121.60 42. A(C 3,C 4,C 5) 118.68 0.000041 -0.00 118.68 43. A(C 4,C 5,C 8) 109.85 -0.000098 -0.04 109.81 44. A(C 8,C 5,H 16) 106.66 0.000040 -0.02 106.64 45. A(C 6,C 5,H 16) 105.96 -0.000034 0.04 106.00 46. A(C 4,C 5,H 16) 106.07 -0.000034 0.07 106.14 47. A(C 4,C 5,C 6) 112.80 0.000155 -0.05 112.75 48. A(C 6,C 5,C 8) 114.84 -0.000032 0.01 114.85 49. A(C 7,C 6,H 17) 118.38 -0.000136 0.04 118.42 50. A(C 5,C 6,H 17) 114.33 0.000077 -0.04 114.30 51. A(C 5,C 6,C 7) 127.29 0.000058 -0.01 127.28 52. A(C 6,C 7,H 19) 122.55 0.000167 -0.04 122.51 53. A(C 6,C 7,H 18) 120.94 0.000026 -0.02 120.92 54. A(H 18,C 7,H 19) 116.51 -0.000193 0.06 116.57 55. A(C 5,C 8,C 9) 113.89 0.000073 -0.05 113.84 56. A(H 20,C 8,H 21) 106.22 -0.000129 0.06 106.29 57. A(C 9,C 8,H 21) 109.55 0.000167 -0.03 109.52 58. A(C 5,C 8,H 21) 107.48 -0.000098 0.00 107.48 59. A(C 9,C 8,H 20) 110.59 -0.000014 -0.02 110.57 60. A(C 5,C 8,H 20) 108.79 -0.000015 0.04 108.84 61. A(C 2,C 9,C 8) 113.81 -0.000117 0.05 113.86 62. A(H 22,C 9,H 23) 106.35 0.000076 -0.06 106.28 63. A(C 8,C 9,H 23) 110.50 -0.000276 0.03 110.53 64. A(C 2,C 9,H 23) 108.93 0.000288 -0.09 108.84 65. A(C 8,C 9,H 22) 109.57 0.000145 -0.05 109.52 66. A(C 2,C 9,H 22) 107.37 -0.000099 0.12 107.49 67. D(H 12,C 1,C 0,H 10) -0.12 -0.000016 0.03 -0.09 68. D(C 2,C 1,C 0,H 11) -0.38 -0.000006 0.04 -0.34 69. D(C 2,C 1,C 0,H 10) 179.50 -0.000005 0.03 179.52 70. D(H 12,C 1,C 0,H 11) -180.00 -0.000017 0.04 -179.96 71. D(C 3,C 2,C 1,C 0) 130.66 0.000023 -0.13 130.54 72. D(C 9,C 2,C 1,C 0) 3.84 0.000007 -0.24 3.60 73. D(H 13,C 2,C 1,C 0) -113.61 0.000068 -0.19 -113.80 74. D(C 9,C 2,C 1,H 12) -176.53 0.000016 -0.24 -176.77 75. D(C 3,C 2,C 1,H 12) -49.71 0.000032 -0.12 -49.83 76. D(H 14,C 3,C 2,C 9) 132.80 -0.000038 0.16 132.96 77. D(H 14,C 3,C 2,C 1) 3.39 -0.000031 0.08 3.47 78. D(C 4,C 3,C 2,C 1) -175.92 -0.000005 -0.06 -175.98 79. D(C 4,C 3,C 2,C 9) -46.50 -0.000013 0.02 -46.48 80. D(C 4,C 3,C 2,H 13) 68.40 -0.000076 -0.02 68.38 81. D(C 5,C 4,C 3,C 2) -0.06 -0.000031 0.15 0.09 82. D(H 15,C 4,C 3,H 14) 0.02 -0.000005 -0.03 -0.01 83. D(H 15,C 4,C 3,C 2) 179.31 -0.000029 0.11 179.43 84. D(C 5,C 4,C 3,H 14) -179.35 -0.000006 0.01 -179.34 85. D(C 8,C 5,C 4,H 15) -132.83 0.000009 0.04 -132.79 86. D(C 8,C 5,C 4,C 3) 46.55 0.000009 0.00 46.55 87. D(C 6,C 5,C 4,H 15) -3.31 0.000009 -0.02 -3.33 88. D(H 16,C 5,C 4,C 3) -68.36 0.000028 0.01 -68.36 89. D(C 6,C 5,C 4,C 3) 176.07 0.000009 -0.06 176.02 90. D(H 17,C 6,C 5,C 8) 176.64 -0.000033 0.29 176.94 91. D(H 17,C 6,C 5,C 4) 49.73 -0.000005 0.39 50.11 92. D(C 7,C 6,C 5,H 16) 113.63 -0.000033 0.37 114.00 93. D(C 7,C 6,C 5,C 8) -3.83 -0.000042 0.36 -3.46 94. D(C 7,C 6,C 5,C 4) -130.74 -0.000014 0.46 -130.29 95. D(H 19,C 7,C 6,C 5) 0.44 0.000017 -0.08 0.36 96. D(H 18,C 7,C 6,H 17) 0.10 0.000010 -0.00 0.10 97. D(H 18,C 7,C 6,C 5) -179.41 0.000019 -0.07 -179.48 98. D(H 19,C 7,C 6,H 17) 179.96 0.000009 -0.01 179.95 99. D(H 20,C 8,C 5,H 16) -53.37 -0.000048 -0.29 -53.66 100. D(H 20,C 8,C 5,C 6) 63.68 -0.000082 -0.25 63.44 101. D(H 20,C 8,C 5,C 4) -167.91 0.000019 -0.34 -168.25 102. D(C 9,C 8,C 5,H 16) 70.47 -0.000026 -0.32 70.15 103. D(C 9,C 8,C 5,C 6) -172.48 -0.000060 -0.27 -172.75 104. D(C 9,C 8,C 5,C 4) -44.07 0.000041 -0.37 -44.44 105. D(H 22,C 9,C 8,H 21) -0.23 -0.000124 0.73 0.50 106. D(H 22,C 9,C 8,H 20) -116.98 -0.000058 0.69 -116.29 107. D(H 22,C 9,C 8,C 5) 120.16 -0.000080 0.68 120.84 108. D(C 2,C 9,C 8,H 20) 122.81 0.000042 0.54 123.34 109. D(C 2,C 9,C 8,C 5) -0.06 0.000020 0.53 0.47 110. D(H 22,C 9,C 2,H 13) 168.09 -0.000036 -0.37 167.72 111. D(H 22,C 9,C 2,C 3) -77.32 -0.000089 -0.42 -77.73 112. D(C 2,C 9,C 8,H 21) -120.45 -0.000023 0.58 -119.87 113. D(H 22,C 9,C 2,C 1) 50.98 -0.000008 -0.35 50.63 114. D(C 8,C 9,C 2,H 13) -70.47 0.000004 -0.32 -70.78 115. D(C 8,C 9,C 2,C 3) 44.13 -0.000049 -0.37 43.76 116. D(C 8,C 9,C 2,C 1) 172.42 0.000032 -0.30 172.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.336 %) Internal coordinates : 0.000 s ( 0.395 %) B/P matrices and projection : 0.001 s (16.864 %) Hessian update/contruction : 0.000 s ( 4.897 %) Making the step : 0.001 s (14.139 %) Converting the step to Cartesian: 0.000 s ( 1.323 %) Storing new data : 0.000 s ( 0.355 %) Checking convergence : 0.000 s ( 0.494 %) Final printing : 0.003 s (61.197 %) Total time : 0.005 s Time for energy+gradient : 4.880 s Time for complete geometry iter : 5.506 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701082 0.714475 0.032772 C -2.785309 0.149796 -0.772574 C -1.288750 0.144471 -0.590056 C -0.686614 -1.237108 -0.733139 C 0.633139 -1.394408 -0.511606 C 1.454995 -0.182170 -0.127183 C 2.890288 -0.524842 0.181434 C 3.600196 -0.159252 1.262344 C 0.724900 0.617508 0.978716 C -0.791540 0.803701 0.719607 H -4.774473 0.661351 -0.206188 H -3.427105 1.251003 0.954701 H -3.134836 -0.372521 -1.682857 H -0.871499 0.754103 -1.433691 H -1.332337 -2.088135 -1.004915 H 1.119100 -2.380359 -0.593320 H 1.482625 0.476234 -1.034533 H 3.387164 -1.141664 -0.590768 H 4.651881 -0.463743 1.378002 H 3.173351 0.454573 2.071004 H 1.223487 1.601147 1.097764 H 0.873642 0.075614 1.935087 H -1.367854 0.358873 1.556477 H -1.053371 1.881351 0.699887 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.994030 1.350163 0.061930 1 C 6.0000 0 12.011 -5.263471 0.283072 -1.459953 2 C 6.0000 0 12.011 -2.435384 0.273010 -1.115044 3 C 6.0000 0 12.011 -1.297513 -2.337795 -1.385432 4 C 6.0000 0 12.011 1.196458 -2.635050 -0.966794 5 C 6.0000 0 12.011 2.749542 -0.344251 -0.240341 6 C 6.0000 0 12.011 5.461853 -0.991807 0.342860 7 C 6.0000 0 12.011 6.803385 -0.300942 2.385484 8 C 6.0000 0 12.011 1.369863 1.166920 1.849506 9 C 6.0000 0 12.011 -1.495794 1.518774 1.359860 10 H 1.0000 0 1.008 -9.022447 1.249773 -0.389638 11 H 1.0000 0 1.008 -6.476289 2.364053 1.804123 12 H 1.0000 0 1.008 -5.923981 -0.703963 -3.180138 13 H 1.0000 0 1.008 -1.646895 1.425048 -2.709284 14 H 1.0000 0 1.008 -2.517751 -3.946004 -1.899014 15 H 1.0000 0 1.008 2.114792 -4.498226 -1.121213 16 H 1.0000 0 1.008 2.801756 0.899952 -1.954985 17 H 1.0000 0 1.008 6.400812 -2.157433 -1.116390 18 H 1.0000 0 1.008 8.790781 -0.876347 2.604046 19 H 1.0000 0 1.008 5.996764 0.859018 3.913630 20 H 1.0000 0 1.008 2.312056 3.025729 2.074474 21 H 1.0000 0 1.008 1.650945 0.142889 3.656784 22 H 1.0000 0 1.008 -2.584869 0.678172 2.941316 23 H 1.0000 0 1.008 -1.990583 3.555239 1.322595 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343906430340 0.00000000 0.00000000 C 2 1 0 1.507657621159 127.25381229 0.00000000 C 3 2 1 1.513869202137 112.74305483 130.53735769 C 4 3 2 1.347430082252 118.72303283 184.02318819 C 5 4 3 1.514183256975 118.67905528 0.09325802 C 6 5 4 1.507559148901 112.75248573 176.01680628 C 7 6 5 1.343872127305 127.28303736 229.71335127 C 6 5 4 1.547751744318 109.81662561 46.55634343 C 3 2 1 1.548230224685 114.81474029 3.59935604 H 1 2 3 1.100951066881 120.93232837 179.52465403 H 1 2 3 1.101307285683 122.46811120 359.66099060 H 2 1 3 1.106163420693 118.43917210 180.38255784 H 3 2 1 1.121369535855 106.04271129 246.20231526 H 4 3 2 1.102300809281 119.66223034 3.46840081 H 5 4 3 1.102240426302 121.60528780 179.42774495 H 6 5 4 1.121402857422 106.14079491 291.64513731 H 7 6 5 1.106187532679 114.29834517 50.11299848 H 8 7 6 1.100968930323 120.92167711 180.51526765 H 8 7 6 1.101320985083 122.51163939 0.36318662 H 9 6 5 1.109192532936 108.83463634 191.75005071 H 9 6 5 1.109241690520 107.48082633 77.03852567 H 10 3 2 1.109216384043 107.49361091 50.62846657 H 10 3 2 1.109177902752 108.83502577 295.91159890 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539615102958 0.00000000 0.00000000 C 2 1 0 2.849060007709 127.25381229 0.00000000 C 3 2 1 2.860798194616 112.74305483 130.53735769 C 4 3 2 2.546273840063 118.72303283 184.02318819 C 5 4 3 2.861391672252 118.67905528 0.09325802 C 6 5 4 2.848873922110 112.75248573 176.01680628 C 7 6 5 2.539550279616 127.28303736 229.71335127 C 6 5 4 2.924826920059 109.81662561 46.55634343 C 3 2 1 2.925731116914 114.81474029 3.59935604 H 1 2 3 2.080496003254 120.93232837 179.52465403 H 1 2 3 2.081169159232 122.46811120 359.66099060 H 2 1 3 2.090345924471 118.43917210 180.38255784 H 3 2 1 2.119081317688 106.04271129 246.20231526 H 4 3 2 2.083046646740 119.66223034 3.46840081 H 5 4 3 2.082932539446 121.60528780 179.42774495 H 6 5 4 2.119144286325 106.14079491 291.64513731 H 7 6 5 2.090391489522 114.29834517 50.11299848 H 8 7 6 2.080529760266 120.92167711 180.51526765 H 8 7 6 2.081195047347 122.51163939 0.36318662 H 9 6 5 2.096070117039 108.83463634 191.75005071 H 9 6 5 2.096163011410 107.48082633 77.03852567 H 10 3 2 2.096115189099 107.49361091 50.62846657 H 10 3 2 2.096042469998 108.83502577 295.91159890 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11871 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.582023934091 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.340e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104616 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6062182313028757 0.00e+00 3.10e-04 2.21e-03 2.11e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6062651492763393 -4.69e-05 1.36e-04 8.78e-04 2.08e-04 0.1 3 -388.6062696106652652 -4.46e-06 2.65e-05 2.00e-04 4.63e-05 0.1 4 -388.6062694322304765 1.78e-07 1.75e-05 1.69e-04 1.32e-04 0.1 5 -388.6062696499270146 -2.18e-07 1.04e-05 9.26e-05 1.45e-05 0.1 6 -388.6062696383040134 1.16e-08 5.61e-06 3.98e-05 1.44e-05 0.1 7 -388.6062696558997800 -1.76e-08 2.90e-06 2.54e-05 4.58e-06 0.1 8 -388.6062696571596575 -1.26e-09 1.61e-06 1.51e-05 1.08e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60626965707405 Eh -10574.51420 eV Components: Nuclear Repulsion : 498.58202393409130 Eh 13567.10661 eV Electronic Energy : -887.18829359116535 Eh -24141.62080 eV One Electron Energy: -1511.28934239476666 Eh -41124.27372 eV Two Electron Energy: 624.10104880360132 Eh 16982.65292 eV Virial components: Potential Energy : -772.48756909285066 Eh -21020.45541 eV Kinetic Energy : 383.88129943577655 Eh 10445.94122 eV Virial Ratio : 2.01230841467986 DFT components: N(Alpha) : 37.000027958363 electrons N(Beta) : 37.000027958363 electrons N(Total) : 74.000055916725 electrons E(X) : -56.310558598314 Eh E(C) : -2.428389518727 Eh E(XC) : -58.738948117041 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2599e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5095e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6122e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5860e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0797e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5358e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024387660 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630657317440 ------------------------- -------------------- ************************************************************ * Program running with 10 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 ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000503764 0.000140216 0.000050313 2 C : -0.000439930 0.000038722 -0.000184807 3 C : -0.000188452 0.000045873 -0.000164784 4 C : -0.000107606 -0.000395286 -0.000255593 5 C : 0.000090994 -0.000418783 -0.000222059 6 C : 0.000236666 -0.000004782 -0.000092810 7 C : 0.000472630 -0.000069215 -0.000031652 8 C : 0.000478667 0.000022760 0.000215598 9 C : 0.000098005 0.000254831 0.000285812 10 C : -0.000123522 0.000283155 0.000247129 11 H : -0.000089044 0.000013408 0.000004463 12 H : -0.000127532 0.000034228 0.000024197 13 H : -0.000104528 -0.000002064 -0.000057602 14 H : -0.000054670 0.000033944 -0.000088504 15 H : -0.000029761 -0.000143250 -0.000055696 16 H : 0.000012484 -0.000148321 -0.000048699 17 H : 0.000086540 0.000017236 -0.000064489 18 H : 0.000114245 -0.000027763 -0.000021066 19 H : 0.000083394 -0.000007171 0.000033423 20 H : 0.000117085 0.000004860 0.000065494 21 H : 0.000019017 0.000124415 0.000069502 22 H : 0.000007667 0.000033876 0.000118067 23 H : -0.000037592 0.000040182 0.000110038 24 H : -0.000010991 0.000128928 0.000063726 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0014643307 RMS gradient ... 0.0001725730 MAX gradient ... 0.0005037645 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000124383 -0.000037616 -0.000056878 2 C : 0.000144583 0.000034588 0.000054192 3 C : -0.000226388 -0.000389151 -0.000166735 4 C : -0.000019520 0.000217597 0.000010907 5 C : 0.000075736 0.000029468 0.000010610 6 C : 0.000215307 -0.000243124 -0.000052124 7 C : -0.000129823 0.000096873 0.000005765 8 C : -0.000118607 -0.000003411 -0.000123705 9 C : -0.000076407 0.000041191 -0.000050618 10 C : -0.000060841 0.000068191 0.000035072 11 H : -0.000014632 0.000013157 0.000027897 12 H : -0.000087087 0.000007936 0.000019837 13 H : -0.000041533 0.000000464 0.000021365 14 H : 0.000063105 0.000067496 0.000055327 15 H : 0.000019059 -0.000009040 0.000002277 16 H : -0.000055823 -0.000002050 -0.000018497 17 H : -0.000053779 0.000058850 0.000016108 18 H : 0.000020633 0.000001461 0.000016216 19 H : 0.000011045 0.000028595 0.000031779 20 H : 0.000089318 -0.000016059 0.000047816 21 H : -0.000002466 0.000005697 0.000038141 22 H : 0.000051258 0.000031730 0.000029176 23 H : -0.000067377 -0.000022535 -0.000040856 24 H : 0.000139855 0.000019692 0.000086928 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003662304 0.0002820859 0.0003235615 Norm of the Cartesian gradient ... 0.0007749876 RMS gradient ... 0.0000913332 MAX gradient ... 0.0003891508 ------- TIMINGS ------- Total SCF gradient time .... 0.815 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.6%) RI-J Coulomb gradient .... 0.180 sec ( 22.1%) XC gradient .... 0.553 sec ( 67.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630657317 Eh Current gradient norm .... 0.000774988 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999949559 Lowest eigenvalues of augmented Hessian: -0.000002236 0.000690139 0.004476239 0.013451116 0.015904812 Length of the computed step .... 0.010044414 The final length of the internal step .... 0.010044414 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009326005 Transforming coordinates: Iter 0: RMS(Cart)= 0.0029601709 RMS(Int)= 0.0009323928 done Storing new coordinates .... done The predicted energy change is .... -0.000001118 Previously predicted energy change .... -0.000003119 Actually observed energy change .... -0.000004127 Ratio of predicted to observed change .... 1.323227614 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000041273 0.0000050000 YES RMS gradient 0.0000503561 0.0001000000 YES MAX gradient 0.0002063890 0.0003000000 YES RMS step 0.0009326005 0.0020000000 YES MAX step 0.0035526106 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.06 Max(Dihed) 0.20 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3439 -0.000033 0.0000 1.3439 2. B(C 2,C 1) 1.5077 -0.000135 0.0002 1.5078 3. B(C 3,C 2) 1.5139 -0.000159 0.0003 1.5141 4. B(C 4,C 3) 1.3474 0.000015 0.0000 1.3474 5. B(C 5,C 4) 1.5142 -0.000042 0.0001 1.5143 6. B(C 6,C 5) 1.5076 -0.000148 0.0002 1.5077 7. B(C 7,C 6) 1.3439 -0.000038 0.0000 1.3439 8. B(C 8,C 5) 1.5478 0.000061 -0.0002 1.5475 9. B(C 9,C 8) 1.5496 -0.000001 -0.0001 1.5495 10. B(C 9,C 2) 1.5482 0.000098 -0.0004 1.5478 11. B(H 10,C 0) 1.1010 0.000007 -0.0000 1.1009 12. B(H 11,C 0) 1.1013 -0.000003 -0.0000 1.1013 13. B(H 12,C 1) 1.1062 -0.000003 -0.0000 1.1061 14. B(H 13,C 2) 1.1214 0.000019 -0.0000 1.1213 15. B(H 14,C 3) 1.1023 -0.000003 -0.0000 1.1023 16. B(H 15,C 4) 1.1022 -0.000019 -0.0000 1.1022 17. B(H 16,C 5) 1.1214 0.000017 -0.0000 1.1214 18. B(H 17,C 6) 1.1062 -0.000003 -0.0000 1.1062 19. B(H 18,C 7) 1.1010 0.000006 -0.0000 1.1010 20. B(H 19,C 7) 1.1013 -0.000007 -0.0000 1.1013 21. B(H 20,C 8) 1.1092 0.000010 -0.0000 1.1092 22. B(H 21,C 8) 1.1092 0.000014 -0.0000 1.1092 23. B(H 22,C 9) 1.1092 0.000008 0.0000 1.1092 24. B(H 23,C 9) 1.1092 -0.000012 0.0001 1.1092 25. A(C 1,C 0,H 10) 120.93 -0.000018 -0.00 120.93 26. A(H 10,C 0,H 11) 116.60 -0.000083 0.04 116.64 27. A(C 1,C 0,H 11) 122.47 0.000100 -0.04 122.43 28. A(C 0,C 1,H 12) 118.44 -0.000066 0.03 118.47 29. A(C 2,C 1,H 12) 114.31 0.000025 -0.02 114.29 30. A(C 0,C 1,C 2) 127.25 0.000041 -0.02 127.24 31. A(C 9,C 2,H 13) 106.58 -0.000064 0.03 106.61 32. A(C 3,C 2,C 9) 109.93 -0.000009 0.01 109.94 33. A(C 1,C 2,H 13) 106.04 0.000039 -0.01 106.03 34. A(C 3,C 2,H 13) 106.08 0.000000 -0.01 106.07 35. A(C 1,C 2,C 9) 114.81 -0.000039 0.01 114.83 36. A(C 1,C 2,C 3) 112.74 0.000069 -0.03 112.71 37. A(C 4,C 3,H 14) 121.61 -0.000051 0.02 121.64 38. A(C 2,C 3,C 4) 118.72 0.000059 -0.02 118.71 39. A(C 2,C 3,H 14) 119.66 -0.000008 -0.01 119.65 40. A(C 5,C 4,H 15) 119.71 0.000065 -0.03 119.68 41. A(C 3,C 4,H 15) 121.61 -0.000053 0.02 121.63 42. A(C 3,C 4,C 5) 118.68 -0.000011 0.01 118.69 43. A(C 4,C 5,C 8) 109.82 -0.000024 0.02 109.84 44. A(C 8,C 5,H 16) 106.64 -0.000040 0.01 106.66 45. A(C 6,C 5,H 16) 106.00 0.000015 0.00 106.00 46. A(C 4,C 5,H 16) 106.14 -0.000002 0.02 106.16 47. A(C 4,C 5,C 6) 112.75 0.000083 -0.05 112.70 48. A(C 6,C 5,C 8) 114.85 -0.000036 0.00 114.85 49. A(C 7,C 6,H 17) 118.42 -0.000052 0.03 118.44 50. A(C 5,C 6,H 17) 114.30 0.000007 -0.02 114.28 51. A(C 5,C 6,C 7) 127.28 0.000045 -0.01 127.27 52. A(C 6,C 7,H 19) 122.51 0.000109 -0.04 122.47 53. A(C 6,C 7,H 18) 120.92 -0.000008 -0.01 120.92 54. A(H 18,C 7,H 19) 116.57 -0.000101 0.05 116.61 55. A(C 5,C 8,C 9) 113.84 0.000016 -0.01 113.83 56. A(H 20,C 8,H 21) 106.29 -0.000050 0.04 106.32 57. A(C 9,C 8,H 21) 109.52 0.000065 -0.04 109.48 58. A(C 5,C 8,H 21) 107.48 -0.000019 0.00 107.48 59. A(C 9,C 8,H 20) 110.56 -0.000028 0.00 110.57 60. A(C 5,C 8,H 20) 108.83 0.000011 0.00 108.84 61. A(C 2,C 9,C 8) 113.86 -0.000025 0.02 113.89 62. A(H 22,C 9,H 23) 106.28 0.000036 -0.03 106.26 63. A(C 8,C 9,H 23) 110.53 -0.000206 0.05 110.58 64. A(C 2,C 9,H 23) 108.84 0.000174 -0.06 108.78 65. A(C 8,C 9,H 22) 109.52 0.000070 -0.04 109.47 66. A(C 2,C 9,H 22) 107.49 -0.000039 0.05 107.54 67. D(H 12,C 1,C 0,H 10) -0.09 -0.000009 0.01 -0.08 68. D(C 2,C 1,C 0,H 11) -0.34 0.000007 0.02 -0.32 69. D(C 2,C 1,C 0,H 10) 179.52 0.000003 0.02 179.55 70. D(H 12,C 1,C 0,H 11) -179.96 -0.000005 0.01 -179.95 71. D(C 3,C 2,C 1,C 0) 130.54 0.000003 -0.17 130.37 72. D(C 9,C 2,C 1,C 0) 3.60 -0.000012 -0.17 3.43 73. D(H 13,C 2,C 1,C 0) -113.80 0.000063 -0.20 -114.00 74. D(C 9,C 2,C 1,H 12) -176.77 0.000000 -0.16 -176.93 75. D(C 3,C 2,C 1,H 12) -49.83 0.000015 -0.16 -49.99 76. D(H 14,C 3,C 2,C 9) 132.96 -0.000008 0.06 133.02 77. D(H 14,C 3,C 2,C 1) 3.47 -0.000004 0.06 3.53 78. D(C 4,C 3,C 2,C 1) -175.98 0.000004 0.02 -175.96 79. D(C 4,C 3,C 2,C 9) -46.48 -0.000000 0.02 -46.46 80. D(C 4,C 3,C 2,H 13) 68.38 -0.000079 0.06 68.44 81. D(C 5,C 4,C 3,C 2) 0.09 -0.000005 0.02 0.11 82. D(H 15,C 4,C 3,H 14) -0.01 0.000002 -0.01 -0.01 83. D(H 15,C 4,C 3,C 2) 179.43 -0.000006 0.03 179.46 84. D(C 5,C 4,C 3,H 14) -179.34 0.000003 -0.03 -179.37 85. D(C 8,C 5,C 4,H 15) -132.79 0.000003 -0.06 -132.85 86. D(C 8,C 5,C 4,C 3) 46.56 0.000001 -0.04 46.52 87. D(C 6,C 5,C 4,H 15) -3.33 0.000001 -0.08 -3.41 88. D(H 16,C 5,C 4,C 3) -68.35 0.000060 -0.07 -68.43 89. D(C 6,C 5,C 4,C 3) 176.02 -0.000000 -0.06 175.96 90. D(H 17,C 6,C 5,C 8) 176.94 0.000004 0.10 177.04 91. D(H 17,C 6,C 5,C 4) 50.11 -0.000005 0.11 50.22 92. D(C 7,C 6,C 5,H 16) 114.00 -0.000051 0.14 114.14 93. D(C 7,C 6,C 5,C 8) -3.46 0.000009 0.12 -3.34 94. D(C 7,C 6,C 5,C 4) -130.29 -0.000000 0.14 -130.15 95. D(H 19,C 7,C 6,C 5) 0.36 0.000004 -0.04 0.33 96. D(H 18,C 7,C 6,H 17) 0.10 0.000009 -0.01 0.09 97. D(H 18,C 7,C 6,C 5) -179.48 0.000004 -0.03 -179.52 98. D(H 19,C 7,C 6,H 17) 179.95 0.000009 -0.01 179.94 99. D(H 20,C 8,C 5,H 16) -53.66 -0.000007 0.06 -53.60 100. D(H 20,C 8,C 5,C 6) 63.44 -0.000035 0.08 63.51 101. D(H 20,C 8,C 5,C 4) -168.25 0.000028 0.03 -168.22 102. D(C 9,C 8,C 5,H 16) 70.16 -0.000023 0.06 70.22 103. D(C 9,C 8,C 5,C 6) -172.75 -0.000052 0.08 -172.67 104. D(C 9,C 8,C 5,C 4) -44.44 0.000012 0.03 -44.41 105. D(H 22,C 9,C 8,H 21) 0.50 -0.000044 0.07 0.57 106. D(H 22,C 9,C 8,H 20) -116.29 -0.000006 0.05 -116.24 107. D(H 22,C 9,C 8,C 5) 120.84 -0.000010 0.04 120.88 108. D(C 2,C 9,C 8,H 20) 123.34 0.000011 -0.00 123.34 109. D(C 2,C 9,C 8,C 5) 0.47 0.000007 -0.00 0.47 110. D(H 22,C 9,C 2,H 13) 167.72 -0.000023 -0.02 167.70 111. D(H 22,C 9,C 2,C 3) -77.74 -0.000061 -0.01 -77.75 112. D(C 2,C 9,C 8,H 21) -119.87 -0.000026 0.02 -119.84 113. D(H 22,C 9,C 2,C 1) 50.63 -0.000007 -0.03 50.59 114. D(C 8,C 9,C 2,H 13) -70.78 0.000022 -0.03 -70.81 115. D(C 8,C 9,C 2,C 3) 43.76 -0.000017 -0.02 43.75 116. D(C 8,C 9,C 2,C 1) 172.13 0.000038 -0.04 172.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.333 %) Internal coordinates : 0.000 s ( 0.411 %) B/P matrices and projection : 0.001 s (16.735 %) Hessian update/contruction : 0.000 s ( 4.893 %) Making the step : 0.001 s (14.758 %) Converting the step to Cartesian: 0.000 s ( 1.311 %) Storing new data : 0.000 s ( 0.431 %) Checking convergence : 0.000 s ( 0.431 %) Final printing : 0.003 s (60.697 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 14 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.701044 0.711934 0.034937 C -2.785436 0.149691 -0.772329 C -1.288611 0.145244 -0.590529 C -0.686525 -1.236704 -0.733107 C 0.633309 -1.393608 -0.511752 C 1.455221 -0.181173 -0.127770 C 2.890170 -0.525197 0.181811 C 3.598990 -0.161687 1.264153 C 0.725398 0.619536 0.977263 C -0.790912 0.805397 0.718013 H -4.774567 0.658252 -0.203227 H -3.426086 1.246730 0.957540 H -3.134685 -0.371104 -1.683559 H -0.872237 0.753949 -1.435216 H -1.332366 -2.087591 -1.004944 H 1.119888 -2.379236 -0.593443 H 1.483936 0.476590 -1.035537 H 3.387103 -1.141352 -0.590868 H 4.650201 -0.467401 1.380711 H 3.171018 0.451551 2.072637 H 1.223995 1.603269 1.095320 H 0.873436 0.078183 1.934023 H -1.366462 0.361888 1.556116 H -1.053735 1.882835 0.696722 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.993960 1.345360 0.066021 1 C 6.0000 0 12.011 -5.263711 0.282874 -1.459490 2 C 6.0000 0 12.011 -2.435121 0.274471 -1.115937 3 C 6.0000 0 12.011 -1.297344 -2.337032 -1.385372 4 C 6.0000 0 12.011 1.196781 -2.633537 -0.967072 5 C 6.0000 0 12.011 2.749969 -0.342367 -0.241450 6 C 6.0000 0 12.011 5.461629 -0.992478 0.343572 7 C 6.0000 0 12.011 6.801105 -0.305543 2.388903 8 C 6.0000 0 12.011 1.370803 1.170753 1.846759 9 C 6.0000 0 12.011 -1.494606 1.521981 1.356847 10 H 1.0000 0 1.008 -9.022624 1.243916 -0.384043 11 H 1.0000 0 1.008 -6.474364 2.355978 1.809489 12 H 1.0000 0 1.008 -5.923695 -0.701285 -3.181465 13 H 1.0000 0 1.008 -1.648290 1.424758 -2.712166 14 H 1.0000 0 1.008 -2.517807 -3.944975 -1.899069 15 H 1.0000 0 1.008 2.116282 -4.496104 -1.121444 16 H 1.0000 0 1.008 2.804233 0.900624 -1.956882 17 H 1.0000 0 1.008 6.400697 -2.156842 -1.116578 18 H 1.0000 0 1.008 8.787607 -0.883261 2.609165 19 H 1.0000 0 1.008 5.992355 0.853307 3.916717 20 H 1.0000 0 1.008 2.313015 3.029739 2.069854 21 H 1.0000 0 1.008 1.650554 0.147745 3.654775 22 H 1.0000 0 1.008 -2.582238 0.683869 2.940632 23 H 1.0000 0 1.008 -1.991270 3.558043 1.316614 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343924654620 0.00000000 0.00000000 C 2 1 0 1.507831931394 127.23824542 0.00000000 C 3 2 1 1.514138904185 112.71066088 130.36951005 C 4 3 2 1.347434421066 118.70552075 184.04370166 C 5 4 3 1.514258832175 118.69093162 0.10928088 C 6 5 4 1.507737040399 112.70283741 175.95722714 C 7 6 5 1.343886047293 127.27392768 229.84903800 C 6 5 4 1.547537650556 109.83850641 46.51809237 C 3 2 1 1.547833079750 114.82647548 3.43225332 H 1 2 3 1.100933828150 120.92985196 179.54578804 H 1 2 3 1.101274700367 122.43108190 359.68049724 H 2 1 3 1.106137986242 118.46995680 180.37346862 H 3 2 1 1.121332402308 106.03259387 245.99888734 H 4 3 2 1.102276518261 119.65524431 3.52898394 H 5 4 3 1.102222760747 121.62538015 179.46017972 H 6 5 4 1.121391360967 106.15716725 291.57271480 H 7 6 5 1.106174311684 114.28145238 50.22509981 H 8 7 6 1.100950958930 120.91504198 180.48062751 H 8 7 6 1.101302547424 122.47258234 0.32632537 H 9 6 5 1.109173683609 108.83835599 191.77653919 H 9 6 5 1.109220040994 107.48477675 77.01667254 H 10 3 2 1.109222728097 107.54122107 50.59384681 H 10 3 2 1.109234676450 108.77555649 295.91425012 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539649541857 0.00000000 0.00000000 C 2 1 0 2.849389406317 127.23824542 0.00000000 C 3 2 1 2.861307857625 112.71066088 130.36951005 C 4 3 2 2.546282039233 118.70552075 184.04370166 C 5 4 3 2.861534488681 118.69093162 0.10928088 C 6 5 4 2.849210088322 112.70283741 175.95722714 C 7 6 5 2.539576584581 127.27392768 229.84903800 C 6 5 4 2.924422341482 109.83850641 46.51809237 C 3 2 1 2.924980621751 114.82647548 3.43225332 H 1 2 3 2.080463426772 120.92985196 179.54578804 H 1 2 3 2.081107581909 122.43108190 359.68049724 H 2 1 3 2.090297860324 118.46995680 180.37346862 H 3 2 1 2.119011145453 106.03259387 245.99888734 H 4 3 2 2.083000743365 119.65524431 3.52898394 H 5 4 3 2.082899156387 121.62538015 179.46017972 H 6 5 4 2.119122561173 106.15716725 291.57271480 H 7 6 5 2.090366505462 114.28145238 50.22509981 H 8 7 6 2.080495799256 120.91504198 180.48062751 H 8 7 6 2.081160205220 122.47258234 0.32632537 H 9 6 5 2.096034496973 108.83835599 191.77653919 H 9 6 5 2.096122099736 107.48477675 77.01667254 H 10 3 2 2.096127177624 107.54122107 50.59384681 H 10 3 2 2.096149756739 108.77555649 295.91425012 --------------------- 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 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- 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 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 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 ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 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 = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4735 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11870 la=0 lb=0: 1566 shell pairs la=1 lb=0: 1782 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 516 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 47 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.67 MB left = 4086.33 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.597750575842 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.335e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104617 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 MB ************************************************************ * Program running with 10 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 .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 498.5977505758 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off 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 .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.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 ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.6 MB ************************************************************ * Program running with 10 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 -388.6062619242664482 0.00e+00 9.86e-05 7.53e-04 1.36e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6062686936612067 -6.77e-06 5.27e-05 3.09e-04 1.33e-04 0.1 3 -388.6062693893555320 -6.96e-07 1.71e-05 1.46e-04 3.52e-05 0.1 4 -388.6062693046087020 8.47e-08 1.22e-05 1.18e-04 8.94e-05 0.1 5 -388.6062694119582943 -1.07e-07 5.54e-06 4.30e-05 8.50e-06 0.1 6 -388.6062694024176949 9.54e-09 3.37e-06 2.87e-05 1.14e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60626941231402 Eh -10574.51419 eV Components: Nuclear Repulsion : 498.59775057584164 Eh 13567.53455 eV Electronic Energy : -887.20401998815566 Eh -24142.04874 eV One Electron Energy: -1511.32117271591346 Eh -41125.13987 eV Two Electron Energy: 624.11715272775780 Eh 16983.09113 eV Virial components: Potential Energy : -772.48788891317020 Eh -21020.46412 eV Kinetic Energy : 383.88161950085617 Eh 10445.94993 eV Virial Ratio : 2.01230757002016 DFT components: N(Alpha) : 37.000030401834 electrons N(Beta) : 37.000030401834 electrons N(Total) : 74.000060803669 electrons E(X) : -56.310649749950 Eh E(C) : -2.428401282901 Eh E(XC) : -58.739051032852 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.5406e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8703e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3750e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.5646e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1400e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1825e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.911415 -269.7033 1 2.0000 -9.911345 -269.7014 2 2.0000 -9.901654 -269.4377 3 2.0000 -9.901619 -269.4368 4 2.0000 -9.898175 -269.3430 5 2.0000 -9.898049 -269.3396 6 2.0000 -9.895111 -269.2597 7 2.0000 -9.894703 -269.2486 8 2.0000 -9.891656 -269.1656 9 2.0000 -9.891643 -269.1653 10 2.0000 -0.766005 -20.8440 11 2.0000 -0.717669 -19.5288 12 2.0000 -0.675147 -18.3717 13 2.0000 -0.661475 -17.9997 14 2.0000 -0.630032 -17.1440 15 2.0000 -0.569135 -15.4870 16 2.0000 -0.544473 -14.8159 17 2.0000 -0.490990 -13.3605 18 2.0000 -0.488422 -13.2906 19 2.0000 -0.440944 -11.9987 20 2.0000 -0.436692 -11.8830 21 2.0000 -0.429941 -11.6993 22 2.0000 -0.402733 -10.9589 23 2.0000 -0.401705 -10.9310 24 2.0000 -0.366004 -9.9595 25 2.0000 -0.364638 -9.9223 26 2.0000 -0.350330 -9.5330 27 2.0000 -0.342653 -9.3241 28 2.0000 -0.334824 -9.1110 29 2.0000 -0.322455 -8.7744 30 2.0000 -0.304404 -8.2833 31 2.0000 -0.285405 -7.7663 32 2.0000 -0.277278 -7.5451 33 2.0000 -0.267362 -7.2753 34 2.0000 -0.232981 -6.3397 35 2.0000 -0.225954 -6.1485 36 2.0000 -0.213286 -5.8038 37 0.0000 -0.025372 -0.6904 38 0.0000 -0.022951 -0.6245 39 0.0000 -0.018948 -0.5156 40 0.0000 0.039002 1.0613 41 0.0000 0.052970 1.4414 42 0.0000 0.054737 1.4895 43 0.0000 0.060278 1.6402 44 0.0000 0.075282 2.0485 45 0.0000 0.076517 2.0821 46 0.0000 0.086624 2.3572 47 0.0000 0.111816 3.0427 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.048815 1 C : -0.053460 2 C : 0.003540 3 C : -0.061738 4 C : -0.061437 5 C : 0.002907 6 C : -0.053243 7 C : -0.049114 8 C : 0.024559 9 C : 0.024090 10 H : 0.027487 11 H : 0.028339 12 H : 0.007554 13 H : 0.035713 14 H : 0.000785 15 H : 0.000806 16 H : 0.035569 17 H : 0.007563 18 H : 0.027489 19 H : 0.028354 20 H : 0.017833 21 H : 0.018678 22 H : 0.018812 23 H : 0.017728 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.127678 s : 3.127678 pz : 0.966135 p : 2.898386 px : 0.932988 py : 0.999262 dz2 : 0.005632 d : 0.022751 dxz : 0.005140 dyz : 0.003537 dx2y2 : 0.005244 dxy : 0.003198 1 C s : 3.172337 s : 3.172337 pz : 0.930225 p : 2.849268 px : 0.966105 py : 0.952938 dz2 : 0.006368 d : 0.031855 dxz : 0.008306 dyz : 0.003661 dx2y2 : 0.006885 dxy : 0.006635 2 C s : 2.971384 s : 2.971384 pz : 1.037755 p : 2.984039 px : 0.958193 py : 0.988090 dz2 : 0.007563 d : 0.041037 dxz : 0.007532 dyz : 0.008896 dx2y2 : 0.009033 dxy : 0.008013 3 C s : 3.216928 s : 3.216928 pz : 0.991099 p : 2.814191 px : 0.932055 py : 0.891037 dz2 : 0.002271 d : 0.030619 dxz : 0.005307 dyz : 0.003422 dx2y2 : 0.008825 dxy : 0.010794 4 C s : 3.217019 s : 3.217019 pz : 0.997001 p : 2.813808 px : 0.944347 py : 0.872459 dz2 : 0.002610 d : 0.030609 dxz : 0.005992 dyz : 0.002656 dx2y2 : 0.008824 dxy : 0.010528 5 C s : 2.972076 s : 2.972076 pz : 1.029326 p : 2.983966 px : 0.960039 py : 0.994601 dz2 : 0.007411 d : 0.041051 dxz : 0.006623 dyz : 0.009473 dx2y2 : 0.008752 dxy : 0.008791 6 C s : 3.172098 s : 3.172098 pz : 0.936024 p : 2.849282 px : 0.958225 py : 0.955033 dz2 : 0.006520 d : 0.031864 dxz : 0.009107 dyz : 0.005634 dx2y2 : 0.004948 dxy : 0.005655 7 C s : 3.127778 s : 3.127778 pz : 0.985301 p : 2.898580 px : 0.925961 py : 0.987318 dz2 : 0.006105 d : 0.022755 dxz : 0.005661 dyz : 0.004710 dx2y2 : 0.003509 dxy : 0.002769 8 C s : 2.984078 s : 2.984078 pz : 1.016362 p : 2.960425 px : 0.971265 py : 0.972798 dz2 : 0.006768 d : 0.030938 dxz : 0.005553 dyz : 0.005395 dx2y2 : 0.006334 dxy : 0.006887 9 C s : 2.984465 s : 2.984465 pz : 0.987743 p : 2.960524 px : 0.988726 py : 0.984054 dz2 : 0.006683 d : 0.030922 dxz : 0.007396 dyz : 0.004225 dx2y2 : 0.007479 dxy : 0.005138 10 H s : 0.949407 s : 0.949407 pz : 0.004921 p : 0.023107 px : 0.013253 py : 0.004932 11 H s : 0.948302 s : 0.948302 pz : 0.011128 p : 0.023360 px : 0.005138 py : 0.007094 12 H s : 0.970292 s : 0.970292 pz : 0.010748 p : 0.022154 px : 0.004751 py : 0.006655 13 H s : 0.942455 s : 0.942455 pz : 0.009176 p : 0.021832 px : 0.005539 py : 0.007116 14 H s : 0.976812 s : 0.976812 pz : 0.005635 p : 0.022403 px : 0.007259 py : 0.009509 15 H s : 0.976785 s : 0.976785 pz : 0.005050 p : 0.022409 px : 0.005680 py : 0.011679 16 H s : 0.942614 s : 0.942614 pz : 0.009884 p : 0.021817 px : 0.004500 py : 0.007432 17 H s : 0.970282 s : 0.970282 pz : 0.008727 p : 0.022154 px : 0.005945 py : 0.007482 18 H s : 0.949405 s : 0.949405 pz : 0.004507 p : 0.023106 px : 0.012981 py : 0.005618 19 H s : 0.948296 s : 0.948296 pz : 0.009451 p : 0.023351 px : 0.006107 py : 0.007793 20 H s : 0.960309 s : 0.960309 pz : 0.004776 p : 0.021857 px : 0.005854 py : 0.011227 21 H s : 0.959320 s : 0.959320 pz : 0.010670 p : 0.022003 px : 0.004427 py : 0.006905 22 H s : 0.959170 s : 0.959170 pz : 0.009155 p : 0.022018 px : 0.006554 py : 0.006309 23 H s : 0.960413 s : 0.960413 pz : 0.004566 p : 0.021859 px : 0.004754 py : 0.012539 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.075648 1 C : -0.025761 2 C : -0.048485 3 C : -0.035892 4 C : -0.035830 5 C : -0.048536 6 C : -0.025761 7 C : -0.075688 8 C : -0.033089 9 C : -0.033184 10 H : 0.029121 11 H : 0.024956 12 H : 0.029252 13 H : 0.049131 14 H : 0.027579 15 H : 0.027602 16 H : 0.048996 17 H : 0.029271 18 H : 0.029123 19 H : 0.024966 20 H : 0.028821 21 H : 0.030113 22 H : 0.030125 23 H : 0.028820 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.894565 s : 2.894565 pz : 1.045008 p : 3.116752 px : 1.051410 py : 1.020333 dz2 : 0.015137 d : 0.064331 dxz : 0.015741 dyz : 0.009838 dx2y2 : 0.014864 dxy : 0.008751 1 C s : 2.885904 s : 2.885904 pz : 1.033630 p : 3.054539 px : 1.039979 py : 0.980930 dz2 : 0.017244 d : 0.085318 dxz : 0.022980 dyz : 0.010000 dx2y2 : 0.019010 dxy : 0.016084 2 C s : 2.841219 s : 2.841219 pz : 1.037193 p : 3.104355 px : 1.028219 py : 1.038942 dz2 : 0.019681 d : 0.102912 dxz : 0.017006 dyz : 0.022238 dx2y2 : 0.025222 dxy : 0.018765 3 C s : 2.884924 s : 2.884924 pz : 0.985472 p : 3.067854 px : 1.069584 py : 1.012798 dz2 : 0.005564 d : 0.083114 dxz : 0.011879 dyz : 0.006969 dx2y2 : 0.026583 dxy : 0.032119 4 C s : 2.884934 s : 2.884934 pz : 0.984616 p : 3.067794 px : 1.066013 py : 1.017165 dz2 : 0.006056 d : 0.083102 dxz : 0.013467 dyz : 0.005328 dx2y2 : 0.026620 dxy : 0.031631 5 C s : 2.841240 s : 2.841240 pz : 1.038715 p : 3.104350 px : 1.024227 py : 1.041408 dz2 : 0.017371 d : 0.102946 dxz : 0.015649 dyz : 0.025144 dx2y2 : 0.021431 dxy : 0.023350 6 C s : 2.885872 s : 2.885872 pz : 1.052378 p : 3.054552 px : 1.023938 py : 0.978236 dz2 : 0.017748 d : 0.085338 dxz : 0.025894 dyz : 0.014257 dx2y2 : 0.014080 dxy : 0.013358 7 C s : 2.894566 s : 2.894566 pz : 1.055419 p : 3.116785 px : 1.042640 py : 1.018726 dz2 : 0.016482 d : 0.064338 dxz : 0.017720 dyz : 0.012409 dx2y2 : 0.010330 dxy : 0.007397 8 C s : 2.851721 s : 2.851721 pz : 1.039787 p : 3.100900 px : 1.012121 py : 1.048992 dz2 : 0.017476 d : 0.080467 dxz : 0.013619 dyz : 0.015396 dx2y2 : 0.017408 dxy : 0.016568 9 C s : 2.851769 s : 2.851769 pz : 1.030488 p : 3.100989 px : 1.017934 py : 1.052566 dz2 : 0.017497 d : 0.080426 dxz : 0.018663 dyz : 0.011447 dx2y2 : 0.021454 dxy : 0.011365 10 H s : 0.903957 s : 0.903957 pz : 0.013774 p : 0.066922 px : 0.039307 py : 0.013841 11 H s : 0.906648 s : 0.906648 pz : 0.033591 p : 0.068395 px : 0.013702 py : 0.021103 12 H s : 0.905022 s : 0.905022 pz : 0.031675 p : 0.065725 px : 0.014717 py : 0.019334 13 H s : 0.884812 s : 0.884812 pz : 0.027940 p : 0.066057 px : 0.016890 py : 0.021227 14 H s : 0.904222 s : 0.904222 pz : 0.016620 p : 0.068199 px : 0.020894 py : 0.030686 15 H s : 0.904188 s : 0.904188 pz : 0.015053 p : 0.068210 px : 0.016395 py : 0.036761 16 H s : 0.884972 s : 0.884972 pz : 0.030373 p : 0.066032 px : 0.013156 py : 0.022504 17 H s : 0.905014 s : 0.905014 pz : 0.025359 p : 0.065715 px : 0.018189 py : 0.022167 18 H s : 0.903960 s : 0.903960 pz : 0.011991 p : 0.066917 px : 0.038760 py : 0.016166 19 H s : 0.906662 s : 0.906662 pz : 0.027825 p : 0.068372 px : 0.017030 py : 0.023517 20 H s : 0.905488 s : 0.905488 pz : 0.013350 p : 0.065691 px : 0.018110 py : 0.034230 21 H s : 0.903735 s : 0.903735 pz : 0.033624 p : 0.066152 px : 0.013027 py : 0.019502 22 H s : 0.903702 s : 0.903702 pz : 0.028850 p : 0.066173 px : 0.020045 py : 0.017278 23 H s : 0.905502 s : 0.905502 pz : 0.013086 p : 0.065679 px : 0.014116 py : 0.038477 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0488 6.0000 -0.0488 3.9512 3.9512 0.0000 1 C 6.0535 6.0000 -0.0535 4.0543 4.0543 -0.0000 2 C 5.9965 6.0000 0.0035 4.0245 4.0245 0.0000 3 C 6.0617 6.0000 -0.0617 3.9054 3.9054 0.0000 4 C 6.0614 6.0000 -0.0614 3.9053 3.9053 -0.0000 5 C 5.9971 6.0000 0.0029 4.0245 4.0245 -0.0000 6 C 6.0532 6.0000 -0.0532 4.0545 4.0545 0.0000 7 C 6.0491 6.0000 -0.0491 3.9515 3.9515 0.0000 8 C 5.9754 6.0000 0.0246 4.1001 4.1001 0.0000 9 C 5.9759 6.0000 0.0241 4.1000 4.1000 0.0000 10 H 0.9725 1.0000 0.0275 0.9728 0.9728 -0.0000 11 H 0.9717 1.0000 0.0283 0.9880 0.9880 -0.0000 12 H 0.9924 1.0000 0.0076 0.9800 0.9800 -0.0000 13 H 0.9643 1.0000 0.0357 0.9699 0.9699 0.0000 14 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000 15 H 0.9992 1.0000 0.0008 0.9904 0.9904 0.0000 16 H 0.9644 1.0000 0.0356 0.9699 0.9699 -0.0000 17 H 0.9924 1.0000 0.0076 0.9799 0.9799 0.0000 18 H 0.9725 1.0000 0.0275 0.9728 0.9728 0.0000 19 H 0.9716 1.0000 0.0284 0.9880 0.9880 0.0000 20 H 0.9822 1.0000 0.0178 0.9730 0.9730 0.0000 21 H 0.9813 1.0000 0.0187 0.9833 0.9833 0.0000 22 H 0.9812 1.0000 0.0188 0.9833 0.9833 0.0000 23 H 0.9823 1.0000 0.0177 0.9729 0.9729 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0133 B( 0-C , 10-H ) : 0.9372 B( 0-C , 11-H ) : 0.9318 B( 1-C , 2-C ) : 1.0053 B( 1-C , 12-H ) : 0.9489 B( 2-C , 3-C ) : 1.0042 B( 2-C , 9-C ) : 1.1100 B( 2-C , 13-H ) : 0.8446 B( 3-C , 4-C ) : 1.8506 B( 3-C , 14-H ) : 0.9782 B( 4-C , 5-C ) : 1.0035 B( 4-C , 15-H ) : 0.9783 B( 5-C , 6-C ) : 1.0055 B( 5-C , 8-C ) : 1.1106 B( 5-C , 16-H ) : 0.8448 B( 6-C , 7-C ) : 2.0135 B( 6-C , 17-H ) : 0.9488 B( 7-C , 18-H ) : 0.9372 B( 7-C , 19-H ) : 0.9319 B( 8-C , 9-C ) : 1.0865 B( 8-C , 20-H ) : 0.9156 B( 8-C , 21-H ) : 0.9135 B( 9-C , 22-H ) : 0.9137 B( 9-C , 23-H ) : 0.9157 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.291 sec Sum of individual times .... 1.170 sec ( 90.7%) SCF preparation .... 0.406 sec ( 31.4%) Fock matrix formation .... 0.673 sec ( 52.1%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.279 sec ( 41.5% of F) XC integration .... 0.468 sec ( 69.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.138 sec ( 29.6% of XC) Density eval. .... 0.080 sec ( 17.2% of XC) XC-Functional eval. .... 0.022 sec ( 4.7% of XC) XC-Potential eval. .... 0.090 sec ( 19.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.007 sec ( 0.5%) Total Energy calculation .... 0.004 sec ( 0.3%) Population analysis .... 0.031 sec ( 2.4%) Orbital Transformation .... 0.006 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.008 sec ( 0.6%) SOSCF solution .... 0.036 sec ( 2.8%) Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.024389289 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630658701784 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 210 Max core memory ... 4096 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 Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.007832 -0.165224 0.119173 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 ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -388.6062694123140204 Eh Basis : AO X Y Z Electronic contribution: 0.128688004 -2.057891988 -2.219333457 Nuclear contribution : -0.101873529 2.149010274 2.123450632 ----------------------------------------- Total Dipole Moment : 0.026814475 0.091118286 -0.095882825 ----------------------------------------- Magnitude (a.u.) : 0.134963233 Magnitude (Debye) : 0.343049276 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122842 0.023140 0.020286 Rotational constants in MHz : 3682.712652 693.709695 608.146956 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000209 -0.004734 0.134880 x,y,z [Debye]: 0.000530 -0.012034 0.342838 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.1 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 orca.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 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 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. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B 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. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. 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 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. 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 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 ... 80.681 sec (= 1.345 min) Startup calculation ... 16.412 sec (= 0.274 min) 20.3 % SCF iterations ... 42.526 sec (= 0.709 min) 52.7 % Property calculations ... 0.689 sec (= 0.011 min) 0.9 % SCF Gradient evaluation ... 20.976 sec (= 0.350 min) 26.0 % Geometry relaxation ... 0.079 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 30 seconds 808 msec