***************** * 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 13:00:35 2026 * Host name: algochem-pc1 * Process ID: 38831 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8} *********************************** *************************************** 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) 1.3082 0.843815 2. B(C 2,C 1) 1.4485 0.503906 3. B(C 3,C 2) 1.5432 0.355867 4. B(C 4,C 3) 1.4653 0.473777 5. B(C 5,C 4) 1.3093 0.840404 6. B(C 6,C 5) 1.4710 0.464070 7. B(C 7,C 2) 1.4591 0.484693 8. B(C 7,C 6) 1.5521 0.344461 9. B(C 8,C 7) 1.4802 0.448588 10. B(C 9,C 8) 1.3517 0.719212 11. B(H 10,C 0) 1.1203 0.322109 12. B(H 11,C 0) 1.0762 0.378850 13. B(H 12,C 1) 1.1298 0.311075 14. B(H 13,C 2) 1.1492 0.289669 15. B(H 14,C 3) 1.1126 0.331433 16. B(H 15,C 3) 1.1070 0.338306 17. B(H 16,C 4) 1.1005 0.346495 18. B(H 17,C 5) 1.1045 0.341432 19. B(H 18,C 6) 1.0874 0.363520 20. B(H 19,C 6) 1.1030 0.343254 21. B(H 20,C 7) 1.1431 0.296272 22. B(H 21,C 8) 1.0880 0.362810 23. B(H 22,C 9) 1.0859 0.365578 24. B(H 23,C 9) 1.0756 0.379620 25. A(C 1,C 0,H 11) 127.5276 0.375246 26. A(H 10,C 0,H 11) 112.3031 0.288084 27. A(C 1,C 0,H 10) 120.1689 0.364925 28. A(C 0,C 1,H 12) 113.7647 0.362757 29. A(C 2,C 1,H 12) 114.3196 0.332606 30. A(C 0,C 1,C 2) 131.9157 0.442036 31. A(C 3,C 2,H 13) 103.9535 0.310559 32. A(C 1,C 2,C 3) 106.9842 0.379370 33. A(C 1,C 2,H 13) 106.1286 0.328707 34. A(C 7,C 2,H 13) 107.7991 0.326607 35. A(C 3,C 2,C 7) 107.6797 0.376826 36. A(C 1,C 2,C 7) 122.7973 0.400402 37. A(C 2,C 3,C 4) 108.9009 0.375346 38. A(C 2,C 3,H 15) 106.6307 0.318481 39. A(C 4,C 3,H 15) 111.1928 0.333837 40. A(C 4,C 3,H 14) 113.1667 0.332702 41. A(C 2,C 3,H 14) 108.0789 0.317417 42. A(H 14,C 3,H 15) 108.6196 0.284306 43. A(C 5,C 4,H 16) 116.3162 0.369264 44. A(C 3,C 4,H 16) 116.8716 0.335166 45. A(C 3,C 4,C 5) 126.8123 0.436825 46. A(C 4,C 5,H 17) 120.7074 0.368331 47. A(C 4,C 5,C 6) 120.5495 0.435199 48. A(C 6,C 5,H 17) 118.7431 0.333200 49. A(C 7,C 6,H 18) 108.0681 0.320532 50. A(C 5,C 6,H 18) 110.2094 0.336690 51. A(H 18,C 6,H 19) 115.5999 0.289090 52. A(C 5,C 6,C 7) 106.9572 0.371914 53. A(C 7,C 6,H 19) 104.1644 0.317545 54. A(C 5,C 6,H 19) 111.2737 0.333495 55. A(C 6,C 7,C 8) 109.0592 0.369749 56. A(C 2,C 7,C 8) 118.9279 0.392313 57. A(C 2,C 7,C 6) 105.2774 0.374712 58. A(C 8,C 7,H 20) 107.5688 0.323674 59. A(C 6,C 7,H 20) 101.3821 0.310056 60. A(C 2,C 7,H 20) 113.1148 0.327822 61. A(C 7,C 8,C 9) 122.5509 0.420652 62. A(C 9,C 8,H 21) 120.5951 0.362389 63. A(C 7,C 8,H 21) 116.8540 0.334686 64. A(H 22,C 9,H 23) 125.1383 0.293965 65. A(C 8,C 9,H 23) 118.0153 0.365207 66. A(C 8,C 9,H 22) 116.8464 0.362860 67. D(C 2,C 1,C 0,H 10) 179.9733 0.052069 68. D(C 2,C 1,C 0,H 11) -0.3001 0.052069 69. D(H 12,C 1,C 0,H 11) 179.7035 0.052069 70. D(H 12,C 1,C 0,H 10) -0.0230 0.052069 71. D(C 3,C 2,C 1,H 12) -55.6206 0.018750 72. D(C 3,C 2,C 1,C 0) 124.3831 0.018750 73. D(H 13,C 2,C 1,C 0) -125.0816 0.018750 74. D(C 7,C 2,C 1,H 12) 179.3093 0.018750 75. D(C 7,C 2,C 1,C 0) -0.6870 0.018750 76. D(H 14,C 3,C 2,C 7) -168.3779 0.010177 77. D(H 14,C 3,C 2,C 1) 57.8492 0.010177 78. D(C 4,C 3,C 2,H 13) 69.1254 0.010177 79. D(C 4,C 3,C 2,C 7) -45.0660 0.010177 80. D(H 14,C 3,C 2,H 13) -54.1864 0.010177 81. D(C 4,C 3,C 2,C 1) -178.8389 0.010177 82. D(H 16,C 4,C 3,H 14) -51.7485 0.016549 83. D(H 16,C 4,C 3,C 2) -171.9668 0.016549 84. D(C 5,C 4,C 3,H 15) -109.1732 0.016549 85. D(C 5,C 4,C 3,H 14) 128.2526 0.016549 86. D(C 5,C 4,C 3,C 2) 8.0342 0.016549 87. D(H 17,C 5,C 4,H 16) -0.0040 0.051601 88. D(C 6,C 5,C 4,H 16) 179.9955 0.051601 89. D(H 17,C 5,C 4,C 3) 179.9949 0.051601 90. D(C 6,C 5,C 4,C 3) -0.0056 0.051601 91. D(H 19,C 6,C 5,C 4) -86.4334 0.015877 92. D(H 18,C 6,C 5,H 17) -36.0341 0.015877 93. D(H 18,C 6,C 5,C 4) 143.9664 0.015877 94. D(C 7,C 6,C 5,H 17) -153.2766 0.015877 95. D(C 7,C 6,C 5,C 4) 26.7239 0.015877 96. D(C 6,C 7,C 2,C 3) 73.6266 0.018578 97. D(C 6,C 7,C 2,C 1) -161.6142 0.018578 98. D(C 8,C 7,C 6,H 19) -73.7924 0.010000 99. D(C 8,C 7,C 6,H 18) 49.6488 0.010000 100. D(C 2,C 7,C 6,H 19) 54.8808 0.010000 101. D(C 2,C 7,C 6,H 18) 178.3220 0.010000 102. D(C 2,C 7,C 6,C 5) -63.0343 0.010000 103. D(C 8,C 7,C 2,H 13) 84.5541 0.018578 104. D(C 8,C 7,C 6,C 5) 168.2925 0.010000 105. D(C 8,C 7,C 2,C 3) -163.8447 0.018578 106. D(C 8,C 7,C 2,C 1) -39.0855 0.018578 107. D(C 6,C 7,C 2,H 13) -37.9746 0.018578 108. D(H 21,C 8,C 7,C 6) 63.5560 0.014841 109. D(H 21,C 8,C 7,C 2) -57.0713 0.014841 110. D(C 9,C 8,C 7,H 20) -7.2716 0.014841 111. D(C 9,C 8,C 7,C 6) -116.4433 0.014841 112. D(C 9,C 8,C 7,C 2) 122.9293 0.014841 113. D(H 23,C 9,C 8,H 21) 0.0025 0.036603 114. D(H 23,C 9,C 8,C 7) -179.9981 0.036603 115. D(H 22,C 9,C 8,H 21) -179.9988 0.036603 116. D(H 22,C 9,C 8,C 7) 0.0005 0.036603 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 116 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.567953 0.878273 0.230609 C 1.884471 -0.208013 0.484023 C 0.490523 -0.544200 0.278738 C 0.457800 -1.831569 -0.571635 C -0.938190 -2.195251 -0.828739 C -1.999419 -1.482242 -0.546460 C -1.866473 -0.166129 0.096871 C -0.471705 0.390552 -0.295177 C -0.396912 1.818964 0.085617 C -0.249316 2.807472 -0.824404 H 3.660310 0.926004 0.474865 H 2.208022 1.791090 -0.211415 H 2.498807 -1.034383 0.949036 H 0.088509 -0.877929 1.302346 H 1.022203 -2.620094 -0.026185 H 0.991728 -1.602507 -1.513913 H -1.118177 -3.168769 -1.309292 H -3.010516 -1.856495 -0.786287 H -2.621675 0.516713 -0.285089 H -1.820638 -0.260212 1.194937 H -0.521075 0.339731 -1.436088 H -0.466522 2.049006 1.146697 H -0.186327 2.509167 -1.866615 H -0.203380 3.820822 -0.466645 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.852728 1.659695 0.435788 1 C 6.0000 0 12.011 3.561134 -0.393088 0.914671 2 C 6.0000 0 12.011 0.926954 -1.028389 0.526738 3 C 6.0000 0 12.011 0.865117 -3.461164 -1.080234 4 C 6.0000 0 12.011 -1.772922 -4.148423 -1.566090 5 C 6.0000 0 12.011 -3.778354 -2.801031 -1.032660 6 C 6.0000 0 12.011 -3.527123 -0.313938 0.183060 7 C 6.0000 0 12.011 -0.891393 0.738036 -0.557804 8 C 6.0000 0 12.011 -0.750055 3.437344 0.161793 9 C 6.0000 0 12.011 -0.471139 5.305353 -1.557898 10 H 1.0000 0 1.008 6.916983 1.749894 0.897365 11 H 1.0000 0 1.008 4.172557 3.384670 -0.399516 12 H 1.0000 0 1.008 4.722061 -1.954701 1.793418 13 H 1.0000 0 1.008 0.167258 -1.659045 2.461077 14 H 1.0000 0 1.008 1.931684 -4.951260 -0.049482 15 H 1.0000 0 1.008 1.874094 -3.028299 -2.860881 16 H 1.0000 0 1.008 -2.113048 -5.988106 -2.474203 17 H 1.0000 0 1.008 -5.689051 -3.508267 -1.485867 18 H 1.0000 0 1.008 -4.954248 0.976446 -0.538740 19 H 1.0000 0 1.008 -3.440507 -0.491729 2.258104 20 H 1.0000 0 1.008 -0.984689 0.641999 -2.713813 21 H 1.0000 0 1.008 -0.881599 3.872060 2.166943 22 H 1.0000 0 1.008 -0.352107 4.741638 -3.527391 23 H 1.0000 0 1.008 -0.384333 7.220307 -0.881831 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.308198598652 0.00000000 0.00000000 C 2 1 0 1.448535348860 131.91574594 0.00000000 C 3 2 1 1.543218706476 106.98418721 124.38305482 C 4 3 2 1.465317420916 108.90085843 181.16109914 C 5 4 3 1.309301439075 126.81228692 8.03423788 C 6 5 4 1.470953039103 120.54953658 0.00000000 C 3 2 1 1.459117011316 122.79727283 359.31295526 C 8 3 2 1.480188807223 118.92792793 320.91447309 C 9 8 3 1.351691853094 122.55088490 122.92929642 H 1 2 3 1.120349524633 120.16888462 179.97333588 H 1 2 3 1.076183263588 127.52756710 359.69988042 H 2 1 3 1.129837682132 113.76468768 180.00364164 H 3 2 1 1.149244812606 106.12861945 234.91836153 H 4 3 2 1.112581738361 108.07892510 57.84922137 H 4 3 2 1.106994281066 106.63071262 301.23152573 H 5 4 3 1.100483440267 116.87156096 188.03316576 H 6 5 4 1.104490580017 120.70736322 179.99489563 H 7 6 5 1.087426640913 110.20940813 143.96642499 H 7 6 5 1.103041884277 111.27370648 273.56664732 H 8 3 2 1.143108954064 113.11476599 88.56814426 H 9 8 3 1.087959392746 116.85401347 302.92866254 H 10 9 8 1.085890075315 116.84640809 0.00000000 H 10 9 8 1.075629973865 118.01527088 180.00186123 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.472137080233 0.00000000 0.00000000 C 2 1 0 2.737335104650 131.91574594 0.00000000 C 3 2 1 2.916260719985 106.98418721 124.38305482 C 4 3 2 2.769048624795 108.90085843 181.16109914 C 5 4 3 2.474221146600 126.81228692 8.03423788 C 6 5 4 2.779698399764 120.54953658 0.00000000 C 3 2 1 2.757331548734 122.79727283 359.31295526 C 8 3 2 2.797151472148 118.92792793 320.91447309 C 9 8 3 2.554327419800 122.55088490 122.92929642 H 1 2 3 2.117153775826 120.16888462 179.97333588 H 1 2 3 2.033691638090 127.52756710 359.69988042 H 2 1 3 2.135083795014 113.76468768 180.00364164 H 3 2 1 2.171757956654 106.12861945 234.91836153 H 4 3 2 2.102474787104 108.07892510 57.84922137 H 4 3 2 2.091916023031 106.63071262 301.23152573 H 5 4 3 2.079612317020 116.87156096 188.03316576 H 6 5 4 2.087184713729 120.70736322 179.99489563 H 7 6 5 2.054938542056 110.20940813 143.96642499 H 7 6 5 2.084447075529 111.27370648 273.56664732 H 8 3 2 2.160162864415 113.11476599 88.56814426 H 9 8 3 2.055945297117 116.85401347 302.92866254 H 10 9 8 2.052034853888 116.84640809 0.00000000 H 10 9 8 2.032646072042 118.01527088 180.00186123 --------------------- 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 ... 4913 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12414 la=0 lb=0: 1611 shell pairs la=1 lb=0: 1841 shell pairs la=1 lb=1: 548 shell pairs la=2 lb=0: 539 shell pairs la=2 lb=1: 321 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.56 MB left = 4086.44 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= 522.130020488997 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.887e-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 ... 0.005 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 ... 104252 Total number of batches ... 1638 Average number of points per batch ... 63 Average number of grid points per atom ... 4344 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: 27.5 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 .... 522.1300204890 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 ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.992274935 EX = -55.289895475 EC = -2.435701308 EX+EC = -57.725596784 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.3402325085015718 0.00e+00 9.71e-03 6.44e-02 1.39e-01 0.700 0.2 2 -388.4573120125771766 -1.17e-01 7.12e-03 3.90e-02 6.95e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.5002835142271351 -4.30e-02 2.93e-03 1.26e-02 2.32e-02 0.700 0.2 4 -388.5250873654997577 -2.48e-02 4.79e-03 2.46e-02 9.15e-03 0.000 0.1 5 -388.5802588047017707 -5.52e-02 1.20e-03 7.78e-03 6.08e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5807431125442690 -4.84e-04 4.33e-04 2.98e-03 1.26e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -388.5807755193243338 -3.24e-05 3.11e-04 2.46e-03 1.98e-04 0.1 8 -388.5807734060765597 2.11e-06 1.08e-04 1.55e-03 5.52e-04 0.1 9 -388.5807784446227515 -5.04e-06 1.37e-04 9.40e-04 2.09e-04 0.1 10 -388.5807780256560591 4.19e-07 5.83e-05 4.16e-04 1.13e-04 0.1 11 -388.5807794847057721 -1.46e-06 2.08e-05 1.36e-04 1.89e-05 0.1 12 -388.5807794741477892 1.06e-08 8.23e-06 7.37e-05 4.02e-05 0.1 13 -388.5807795050603772 -3.09e-08 9.66e-06 8.39e-05 1.53e-05 0.1 14 -388.5807795076931370 -2.63e-09 4.77e-06 3.48e-05 1.05e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.58077951208998 Eh -10573.82057 eV Components: Nuclear Repulsion : 522.13002048899682 Eh 14207.88017 eV Electronic Energy : -910.71080000108680 Eh -24781.70075 eV One Electron Energy: -1558.18012275962769 Eh -42400.23673 eV Two Electron Energy: 647.46932275854090 Eh 17618.53598 eV Virial components: Potential Energy : -773.19183309776213 Eh -21039.61941 eV Kinetic Energy : 384.61105358567215 Eh 10465.79884 eV Virial Ratio : 2.01032140363468 DFT components: N(Alpha) : 37.000042322271 electrons N(Beta) : 37.000042322271 electrons N(Total) : 74.000084644543 electrons E(X) : -56.471640465084 Eh E(C) : -2.444991403522 Eh E(XC) : -58.916631868607 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6328e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4751e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7685e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2597e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0490e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7105e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902924 -269.4722 1 2.0000 -9.900636 -269.4100 2 2.0000 -9.900093 -269.3952 3 2.0000 -9.896191 -269.2891 4 2.0000 -9.894031 -269.2303 5 2.0000 -9.891029 -269.1486 6 2.0000 -9.887397 -269.0497 7 2.0000 -9.886611 -269.0284 8 2.0000 -9.885825 -269.0070 9 2.0000 -9.878045 -268.7953 10 2.0000 -0.788732 -21.4625 11 2.0000 -0.710151 -19.3242 12 2.0000 -0.705334 -19.1931 13 2.0000 -0.655090 -17.8259 14 2.0000 -0.643470 -17.5097 15 2.0000 -0.558947 -15.2097 16 2.0000 -0.555384 -15.1128 17 2.0000 -0.506710 -13.7883 18 2.0000 -0.483639 -13.1605 19 2.0000 -0.464857 -12.6494 20 2.0000 -0.437127 -11.8948 21 2.0000 -0.422055 -11.4847 22 2.0000 -0.398603 -10.8465 23 2.0000 -0.395762 -10.7692 24 2.0000 -0.376800 -10.2532 25 2.0000 -0.369275 -10.0485 26 2.0000 -0.353609 -9.6222 27 2.0000 -0.347035 -9.4433 28 2.0000 -0.332273 -9.0416 29 2.0000 -0.316809 -8.6208 30 2.0000 -0.311365 -8.4727 31 2.0000 -0.291390 -7.9291 32 2.0000 -0.283204 -7.7064 33 2.0000 -0.267443 -7.2775 34 2.0000 -0.226055 -6.1513 35 2.0000 -0.222791 -6.0625 36 2.0000 -0.209918 -5.7122 37 0.0000 -0.028665 -0.7800 38 0.0000 -0.013072 -0.3557 39 0.0000 -0.005342 -0.1454 40 0.0000 0.032585 0.8867 41 0.0000 0.045003 1.2246 42 0.0000 0.058327 1.5872 43 0.0000 0.066811 1.8180 44 0.0000 0.080124 2.1803 45 0.0000 0.086066 2.3420 46 0.0000 0.102744 2.7958 47 0.0000 0.110041 2.9944 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.060960 1 C : -0.038555 2 C : -0.001503 3 C : 0.108220 4 C : -0.071140 5 C : -0.096868 6 C : 0.155052 7 C : -0.140845 8 C : -0.027746 9 C : -0.002770 10 H : 0.020877 11 H : 0.010168 12 H : 0.000700 13 H : 0.022057 14 H : 0.023218 15 H : 0.028991 16 H : -0.009924 17 H : -0.006993 18 H : 0.009801 19 H : 0.021890 20 H : 0.019245 21 H : -0.003452 22 H : 0.019627 23 H : 0.020909 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.122540 s : 3.122540 pz : 0.999054 p : 2.913508 px : 0.939391 py : 0.975063 dz2 : 0.001587 d : 0.024912 dxz : 0.002207 dyz : 0.004889 dx2y2 : 0.009831 dxy : 0.006398 1 C s : 3.142132 s : 3.142132 pz : 0.972631 p : 2.860127 px : 0.963034 py : 0.924461 dz2 : 0.002367 d : 0.036297 dxz : 0.006468 dyz : 0.005684 dx2y2 : 0.010341 dxy : 0.011437 2 C s : 2.972696 s : 2.972696 pz : 0.991887 p : 2.983362 px : 0.986233 py : 1.005242 dz2 : 0.008650 d : 0.045445 dxz : 0.008520 dyz : 0.007850 dx2y2 : 0.011253 dxy : 0.009173 3 C s : 2.915643 s : 2.915643 pz : 0.985516 p : 2.941140 px : 1.000857 py : 0.954766 dz2 : 0.005969 d : 0.034998 dxz : 0.008115 dyz : 0.006229 dx2y2 : 0.006964 dxy : 0.007721 4 C s : 3.154642 s : 3.154642 pz : 0.983299 p : 2.881278 px : 0.987352 py : 0.910627 dz2 : 0.002569 d : 0.035220 dxz : 0.008100 dyz : 0.003808 dx2y2 : 0.011582 dxy : 0.009161 5 C s : 3.181207 s : 3.181207 pz : 0.999027 p : 2.880289 px : 0.894639 py : 0.986623 dz2 : 0.004215 d : 0.035372 dxz : 0.005037 dyz : 0.005326 dx2y2 : 0.010569 dxy : 0.010224 6 C s : 2.910457 s : 2.910457 pz : 0.987923 p : 2.899824 px : 0.949828 py : 0.962074 dz2 : 0.009280 d : 0.034666 dxz : 0.004215 dyz : 0.005828 dx2y2 : 0.006987 dxy : 0.008356 7 C s : 3.119901 s : 3.119901 pz : 1.014921 p : 2.977201 px : 0.987076 py : 0.975205 dz2 : 0.009897 d : 0.043742 dxz : 0.005601 dyz : 0.007034 dx2y2 : 0.010505 dxy : 0.010705 8 C s : 3.170200 s : 3.170200 pz : 0.919266 p : 2.824481 px : 0.948195 py : 0.957020 dz2 : 0.010047 d : 0.033065 dxz : 0.002413 dyz : 0.008865 dx2y2 : 0.005341 dxy : 0.006399 9 C s : 3.093883 s : 3.093883 pz : 0.925927 p : 2.885775 px : 1.023134 py : 0.936714 dz2 : 0.007578 d : 0.023112 dxz : 0.002091 dyz : 0.007336 dx2y2 : 0.003597 dxy : 0.002511 10 H s : 0.956758 s : 0.956758 pz : 0.005175 p : 0.022365 px : 0.012818 py : 0.004372 11 H s : 0.964466 s : 0.964466 pz : 0.006734 p : 0.025366 px : 0.006580 py : 0.012052 12 H s : 0.977713 s : 0.977713 pz : 0.006032 p : 0.021587 px : 0.006565 py : 0.008989 13 H s : 0.957193 s : 0.957193 pz : 0.010609 p : 0.020749 px : 0.005190 py : 0.004950 14 H s : 0.954935 s : 0.954935 pz : 0.006715 p : 0.021847 px : 0.006516 py : 0.008616 15 H s : 0.948621 s : 0.948621 pz : 0.010799 p : 0.022388 px : 0.006773 py : 0.004816 16 H s : 0.987274 s : 0.987274 pz : 0.006659 p : 0.022650 px : 0.004088 py : 0.011903 17 H s : 0.984773 s : 0.984773 pz : 0.005077 p : 0.022219 px : 0.012335 py : 0.004808 18 H s : 0.967508 s : 0.967508 pz : 0.005512 p : 0.022691 px : 0.008670 py : 0.008509 19 H s : 0.954822 s : 0.954822 pz : 0.013438 p : 0.023288 px : 0.004941 py : 0.004909 20 H s : 0.960781 s : 0.960781 pz : 0.012770 p : 0.019974 px : 0.004058 py : 0.003145 21 H s : 0.980368 s : 0.980368 pz : 0.013614 p : 0.023084 px : 0.004961 py : 0.004509 22 H s : 0.956003 s : 0.956003 pz : 0.013546 p : 0.024370 px : 0.005622 py : 0.005202 23 H s : 0.954470 s : 0.954470 pz : 0.005519 p : 0.024622 px : 0.005761 py : 0.013341 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.076998 1 C : -0.036353 2 C : -0.045886 3 C : -0.026254 4 C : -0.047737 5 C : -0.049060 6 C : -0.025073 7 C : -0.042441 8 C : -0.007943 9 C : -0.069323 10 H : 0.028450 11 H : 0.018306 12 H : 0.034062 13 H : 0.044973 14 H : 0.036159 15 H : 0.037781 16 H : 0.025690 17 H : 0.029113 18 H : 0.029607 19 H : 0.032397 20 H : 0.039478 21 H : 0.024139 22 H : 0.023245 23 H : 0.023668 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882268 s : 2.882268 pz : 1.012231 p : 3.124413 px : 1.043828 py : 1.068354 dz2 : 0.004699 d : 0.070317 dxz : 0.005519 dyz : 0.012167 dx2y2 : 0.028694 dxy : 0.019239 1 C s : 2.866228 s : 2.866228 pz : 0.968325 p : 3.071787 px : 1.038601 py : 1.064861 dz2 : 0.006470 d : 0.098339 dxz : 0.014426 dyz : 0.013474 dx2y2 : 0.029613 dxy : 0.034356 2 C s : 2.824064 s : 2.824064 pz : 1.030027 p : 3.104617 px : 1.047114 py : 1.027476 dz2 : 0.021118 d : 0.117205 dxz : 0.020586 dyz : 0.021326 dx2y2 : 0.030097 dxy : 0.024079 3 C s : 2.836773 s : 2.836773 pz : 1.043182 p : 3.097948 px : 1.038986 py : 1.015779 dz2 : 0.013913 d : 0.091533 dxz : 0.021029 dyz : 0.018071 dx2y2 : 0.019777 dxy : 0.018743 4 C s : 2.858701 s : 2.858701 pz : 0.993549 p : 3.093763 px : 1.065612 py : 1.034602 dz2 : 0.006507 d : 0.095273 dxz : 0.018316 dyz : 0.009976 dx2y2 : 0.034113 dxy : 0.026361 5 C s : 2.862590 s : 2.862590 pz : 0.996147 p : 3.091771 px : 1.062565 py : 1.033059 dz2 : 0.009622 d : 0.094699 dxz : 0.012152 dyz : 0.013141 dx2y2 : 0.031635 dxy : 0.028150 6 C s : 2.835922 s : 2.835922 pz : 1.047348 p : 3.098490 px : 1.014780 py : 1.036361 dz2 : 0.025291 d : 0.090661 dxz : 0.009049 dyz : 0.015323 dx2y2 : 0.018627 dxy : 0.022372 7 C s : 2.832834 s : 2.832834 pz : 1.043950 p : 3.097797 px : 1.020033 py : 1.033814 dz2 : 0.028408 d : 0.111810 dxz : 0.012385 dyz : 0.015992 dx2y2 : 0.028051 dxy : 0.026976 8 C s : 2.881467 s : 2.881467 pz : 1.064568 p : 3.038458 px : 0.923556 py : 1.050334 dz2 : 0.027242 d : 0.088018 dxz : 0.005139 dyz : 0.026649 dx2y2 : 0.014954 dxy : 0.014034 9 C s : 2.889293 s : 2.889293 pz : 1.055160 p : 3.114919 px : 1.004609 py : 1.055150 dz2 : 0.021619 d : 0.065111 dxz : 0.004343 dyz : 0.023003 dx2y2 : 0.010945 dxy : 0.005201 10 H s : 0.908687 s : 0.908687 pz : 0.014619 p : 0.062863 px : 0.037656 py : 0.010589 11 H s : 0.906895 s : 0.906895 pz : 0.020952 p : 0.074799 px : 0.018332 py : 0.035514 12 H s : 0.904835 s : 0.904835 pz : 0.016915 p : 0.061103 px : 0.019382 py : 0.024806 13 H s : 0.894386 s : 0.894386 pz : 0.032285 p : 0.060642 px : 0.013999 py : 0.014358 14 H s : 0.899213 s : 0.899213 pz : 0.019017 p : 0.064629 px : 0.019031 py : 0.026581 15 H s : 0.895891 s : 0.895891 pz : 0.033588 p : 0.066328 px : 0.019075 py : 0.013665 16 H s : 0.907257 s : 0.907257 pz : 0.019849 p : 0.067053 px : 0.012910 py : 0.034294 17 H s : 0.904726 s : 0.904726 pz : 0.015391 p : 0.066161 px : 0.034732 py : 0.016038 18 H s : 0.901115 s : 0.901115 pz : 0.016482 p : 0.069278 px : 0.027750 py : 0.025046 19 H s : 0.898635 s : 0.898635 pz : 0.041491 p : 0.068967 px : 0.013408 py : 0.014068 20 H s : 0.899624 s : 0.899624 pz : 0.039030 p : 0.060898 px : 0.011937 py : 0.009931 21 H s : 0.906658 s : 0.906658 pz : 0.040643 p : 0.069202 px : 0.014288 py : 0.014271 22 H s : 0.905936 s : 0.905936 pz : 0.040060 p : 0.070819 px : 0.016371 py : 0.014388 23 H s : 0.904014 s : 0.904014 pz : 0.016162 p : 0.072318 px : 0.016939 py : 0.039217 ***************************** * 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 6.0610 6.0000 -0.0610 3.9456 3.9456 -0.0000 1 C 6.0386 6.0000 -0.0386 4.1105 4.1105 -0.0000 2 C 6.0015 6.0000 -0.0015 3.9869 3.9869 -0.0000 3 C 5.8918 6.0000 0.1082 3.9240 3.9240 0.0000 4 C 6.0711 6.0000 -0.0711 4.0212 4.0212 0.0000 5 C 6.0969 6.0000 -0.0969 4.0598 4.0598 0.0000 6 C 5.8449 6.0000 0.1551 3.8840 3.8840 0.0000 7 C 6.1408 6.0000 -0.1408 4.0654 4.0654 -0.0000 8 C 6.0277 6.0000 -0.0277 4.0667 4.0667 0.0000 9 C 6.0028 6.0000 -0.0028 3.9173 3.9173 -0.0000 10 H 0.9791 1.0000 0.0209 0.9678 0.9678 -0.0000 11 H 0.9898 1.0000 0.0102 1.0122 1.0122 0.0000 12 H 0.9993 1.0000 0.0007 0.9797 0.9797 0.0000 13 H 0.9779 1.0000 0.0221 0.9796 0.9796 -0.0000 14 H 0.9768 1.0000 0.0232 0.9868 0.9868 0.0000 15 H 0.9710 1.0000 0.0290 0.9915 0.9915 0.0000 16 H 1.0099 1.0000 -0.0099 0.9788 0.9788 0.0000 17 H 1.0070 1.0000 -0.0070 0.9787 0.9787 0.0000 18 H 0.9902 1.0000 0.0098 0.9884 0.9884 0.0000 19 H 0.9781 1.0000 0.0219 0.9944 0.9944 -0.0000 20 H 0.9808 1.0000 0.0192 0.9902 0.9902 -0.0000 21 H 1.0035 1.0000 -0.0035 0.9866 0.9866 0.0000 22 H 0.9804 1.0000 0.0196 0.9882 0.9882 -0.0000 23 H 0.9791 1.0000 0.0209 0.9756 0.9756 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0227 B( 0-C , 10-H ) : 0.9262 B( 0-C , 11-H ) : 0.9388 B( 1-C , 2-C ) : 1.0415 B( 1-C , 12-H ) : 0.9306 B( 2-C , 3-C ) : 1.0386 B( 2-C , 7-C ) : 0.9961 B( 2-C , 13-H ) : 0.8601 B( 3-C , 4-C ) : 1.0278 B( 3-C , 14-H ) : 0.9111 B( 3-C , 15-H ) : 0.8999 B( 4-C , 5-C ) : 1.9308 B( 4-C , 16-H ) : 0.9523 B( 5-C , 6-C ) : 1.0333 B( 5-C , 17-H ) : 0.9588 B( 6-C , 7-C ) : 1.0256 B( 6-C , 18-H ) : 0.9164 B( 6-C , 19-H ) : 0.8936 B( 7-C , 8-C ) : 1.0451 B( 7-C , 20-H ) : 0.9038 B( 8-C , 9-C ) : 1.9742 B( 8-C , 21-H ) : 0.9512 B( 9-C , 22-H ) : 0.9406 B( 9-C , 23-H ) : 0.9385 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.387 sec Sum of individual times .... 2.280 sec ( 95.5%) SCF preparation .... 0.450 sec ( 18.9%) Fock matrix formation .... 1.650 sec ( 69.1%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.597 sec ( 36.2% of F) XC integration .... 1.081 sec ( 65.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.306 sec ( 28.4% of XC) Density eval. .... 0.200 sec ( 18.5% of XC) XC-Functional eval. .... 0.052 sec ( 4.8% of XC) XC-Potential eval. .... 0.239 sec ( 22.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.019 sec ( 0.8%) Total Energy calculation .... 0.010 sec ( 0.4%) Population analysis .... 0.009 sec ( 0.4%) Orbital Transformation .... 0.014 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.072 sec ( 3.0%) SOSCF solution .... 0.056 sec ( 2.3%) Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.026105211 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.606884723442 ------------------------- -------------------- ************************************************************ * 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 : 0.000713614 0.000165516 0.000120357 2 C : 0.000617981 -0.000108854 0.000226852 3 C : 0.000139282 -0.000205605 0.000163265 4 C : 0.000176027 -0.000461902 -0.000132401 5 C : -0.000173078 -0.000468340 -0.000191137 6 C : -0.000457225 -0.000282846 -0.000089271 7 C : -0.000487641 -0.000009368 0.000128543 8 C : -0.000187782 0.000104713 -0.000039180 9 C : -0.000180749 0.000589865 0.000068078 10 C : -0.000113159 0.000658965 -0.000228573 11 H : 0.000116710 0.000029927 0.000016005 12 H : 0.000159370 0.000046833 0.000014063 13 H : 0.000130394 -0.000015000 0.000058993 14 H : 0.000039153 -0.000058365 0.000079411 15 H : 0.000059707 -0.000140524 -0.000009052 16 H : 0.000059186 -0.000126972 -0.000091730 17 H : -0.000036271 -0.000121792 -0.000056956 18 H : -0.000120272 -0.000063119 -0.000026522 19 H : -0.000157464 0.000009206 0.000007662 20 H : -0.000146931 -0.000004016 0.000075391 21 H : -0.000062928 0.000037447 -0.000048884 22 H : -0.000053276 0.000159267 0.000066337 23 H : -0.000017681 0.000152274 -0.000088558 24 H : -0.000016968 0.000112690 -0.000022691 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 ... 0.0018487872 RMS gradient ... 0.0002178817 MAX gradient ... 0.0007136144 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.047205696 -0.030692172 0.002459247 2 C : -0.021815436 0.028504264 -0.022514391 3 C : -0.006655746 0.044273456 -0.023736311 4 C : -0.007445023 -0.010032968 -0.011639398 5 C : -0.011937391 0.051351503 0.023071919 6 C : 0.037809627 -0.007210445 -0.010282952 7 C : -0.016013022 -0.009261412 0.005384782 8 C : 0.042395994 -0.026197767 0.029139576 9 C : -0.008470037 -0.010881379 0.014084737 10 C : 0.006113362 0.022360727 -0.021022224 11 H : 0.009666275 0.003264752 0.001637732 12 H : 0.012290217 -0.011134010 0.006942524 13 H : 0.010944509 -0.005730644 0.004651879 14 H : -0.006777701 -0.006554271 0.011896513 15 H : 0.001275644 0.002679931 0.004757212 16 H : -0.003709402 0.004932507 0.004466014 17 H : -0.002090203 0.003658268 0.003385199 18 H : -0.001344800 0.001157032 -0.000715340 19 H : 0.013326044 -0.009391248 -0.005082059 20 H : 0.014402826 -0.004524970 -0.006388406 21 H : -0.011915966 -0.001687178 -0.014438130 22 H : 0.000041019 -0.003577877 -0.011771832 23 H : -0.002266261 -0.006131803 0.012336847 24 H : -0.000618831 -0.019174295 0.003376861 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000426997 0.0000832325 -0.0005451200 Norm of the Cartesian gradient ... 0.1428234147 RMS gradient ... 0.0168319008 MAX gradient ... 0.0513515032 ------- TIMINGS ------- Total SCF gradient time .... 0.774 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.043 sec ( 5.5%) RI-J Coulomb gradient .... 0.154 sec ( 19.9%) XC gradient .... 0.533 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.606884723 Eh Current gradient norm .... 0.142823415 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 .... 0.939419950 Lowest eigenvalues of augmented Hessian: -0.034594731 0.014918641 0.015246263 0.018777699 0.024654069 Length of the computed step .... 0.364872359 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013841 iter: 5 x= -0.000653 g= 92.372388 f(x)= 0.662364 iter: 10 x= -0.064363 g= 0.974021 f(x)= 0.002719 The output lambda is .... -0.064464 (14 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)= 0.0823050850 RMS(Int)= 1.1651825479 Iter 5: RMS(Cart)= 0.0000000201 RMS(Int)= 0.0000000150 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0116328805 0.0001000000 NO MAX gradient 0.0529083168 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0981922611 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0520 Max(Angles) 2.84 Max(Dihed) 3.44 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) 1.3082 -0.047342 0.0276 1.3358 2. B(C 2,C 1) 1.4485 -0.039389 0.0367 1.4852 3. B(C 3,C 2) 1.5432 -0.018433 0.0223 1.5655 4. B(C 4,C 3) 1.4653 -0.025858 0.0254 1.4907 5. B(C 5,C 4) 1.3093 -0.051179 0.0301 1.3394 6. B(C 6,C 5) 1.4710 -0.029560 0.0300 1.5010 7. B(C 7,C 2) 1.4591 -0.052908 0.0520 1.5111 8. B(C 7,C 6) 1.5521 -0.016272 0.0199 1.5719 9. B(C 8,C 7) 1.4802 -0.017832 0.0184 1.4986 10. B(C 9,C 8) 1.3517 0.001768 -0.0012 1.3505 11. B(H 10,C 0) 1.1203 0.009920 -0.0136 1.1068 12. B(H 11,C 0) 1.0762 -0.016402 0.0196 1.0958 13. B(H 12,C 1) 1.1298 0.012055 -0.0170 1.1129 14. B(H 13,C 2) 1.1492 0.014870 -0.0222 1.1270 15. B(H 14,C 3) 1.1126 0.001081 -0.0014 1.1111 16. B(H 15,C 3) 1.1070 -0.004567 0.0060 1.1130 17. B(H 16,C 4) 1.1005 -0.004371 0.0056 1.1061 18. B(H 17,C 5) 1.1045 0.000993 -0.0013 1.1032 19. B(H 18,C 6) 1.0874 -0.013369 0.0165 1.1040 20. B(H 19,C 6) 1.1030 -0.005376 0.0070 1.1100 21. B(H 20,C 7) 1.1431 0.015000 -0.0220 1.1211 22. B(H 21,C 8) 1.0880 -0.012240 0.0152 1.1031 23. B(H 22,C 9) 1.0859 -0.010289 0.0127 1.0986 24. B(H 23,C 9) 1.0756 -0.016968 0.0202 1.0958 25. A(C 1,C 0,H 11) 127.53 0.007945 -1.11 126.42 26. A(H 10,C 0,H 11) 112.30 -0.006988 1.05 113.35 27. A(C 1,C 0,H 10) 120.17 -0.000956 0.06 120.22 28. A(C 0,C 1,H 12) 113.76 -0.006728 0.90 114.67 29. A(C 2,C 1,H 12) 114.32 0.004752 -0.68 113.64 30. A(C 0,C 1,C 2) 131.92 0.001976 -0.22 131.69 31. A(C 3,C 2,H 13) 103.95 0.001293 -0.31 103.64 32. A(C 1,C 2,C 3) 106.98 -0.006909 1.38 108.36 33. A(C 1,C 2,H 13) 106.13 -0.000177 -0.13 106.00 34. A(C 7,C 2,H 13) 107.80 0.000894 -0.39 107.41 35. A(C 3,C 2,C 7) 107.68 0.001136 0.19 107.87 36. A(C 1,C 2,C 7) 122.80 0.003534 -0.71 122.09 37. A(C 2,C 3,C 4) 108.90 -0.013117 2.16 111.06 38. A(C 2,C 3,H 15) 106.63 -0.002615 0.70 107.33 39. A(C 4,C 3,H 15) 111.19 0.002266 -0.43 110.76 40. A(C 4,C 3,H 14) 113.17 0.004556 -1.01 112.15 41. A(C 2,C 3,H 14) 108.08 0.002896 0.12 108.20 42. A(H 14,C 3,H 15) 108.62 0.005604 -1.41 107.20 43. A(C 5,C 4,H 16) 116.32 -0.009845 1.07 117.39 44. A(C 3,C 4,H 16) 116.87 -0.004111 0.34 117.22 45. A(C 3,C 4,C 5) 126.81 0.013956 -1.42 125.39 46. A(C 4,C 5,H 17) 120.71 0.002961 -0.53 120.18 47. A(C 4,C 5,C 6) 120.55 -0.003369 0.73 121.28 48. A(C 6,C 5,H 17) 118.74 0.000408 -0.20 118.54 49. A(C 7,C 6,H 18) 108.07 -0.001050 0.66 108.73 50. A(C 5,C 6,H 18) 110.21 -0.003277 0.58 110.79 51. A(H 18,C 6,H 19) 115.60 0.010021 -2.84 112.76 52. A(C 5,C 6,C 7) 106.96 -0.003935 1.39 108.35 53. A(C 7,C 6,H 19) 104.16 -0.008349 1.48 105.64 54. A(C 5,C 6,H 19) 111.27 0.005040 -0.82 110.45 55. A(C 6,C 7,C 8) 109.06 0.000468 0.35 109.41 56. A(C 2,C 7,C 8) 118.93 0.000796 -0.43 118.50 57. A(C 2,C 7,C 6) 105.28 -0.003516 1.16 106.44 58. A(C 8,C 7,H 20) 107.57 0.003486 -0.83 106.74 59. A(C 6,C 7,H 20) 101.38 -0.009930 1.93 103.31 60. A(C 2,C 7,H 20) 113.11 0.006373 -1.62 111.49 61. A(C 7,C 8,C 9) 122.55 -0.009344 1.16 123.71 62. A(C 9,C 8,H 21) 120.60 0.005768 -0.71 119.88 63. A(C 7,C 8,H 21) 116.85 0.003575 -0.45 116.41 64. A(H 22,C 9,H 23) 125.14 0.012877 -1.93 123.21 65. A(C 8,C 9,H 23) 118.02 -0.006453 0.97 118.98 66. A(C 8,C 9,H 22) 116.85 -0.006424 0.97 117.81 67. D(C 2,C 1,C 0,H 10) 179.97 -0.001139 0.53 180.50 68. D(C 2,C 1,C 0,H 11) -0.30 -0.000915 0.42 0.12 69. D(H 12,C 1,C 0,H 11) 179.70 0.000380 -0.16 179.55 70. D(H 12,C 1,C 0,H 10) -0.02 0.000156 -0.05 -0.07 71. D(C 3,C 2,C 1,H 12) -55.62 -0.000758 0.29 -55.33 72. D(C 3,C 2,C 1,C 0) 124.38 0.000543 -0.29 124.09 73. D(H 13,C 2,C 1,C 0) -125.08 -0.000999 -0.12 -125.20 74. D(C 7,C 2,C 1,H 12) 179.31 0.001601 -0.78 178.53 75. D(C 7,C 2,C 1,C 0) -0.69 0.002902 -1.36 -2.05 76. D(H 14,C 3,C 2,C 7) -168.38 -0.002557 0.99 -167.38 77. D(H 14,C 3,C 2,C 1) 57.85 -0.002827 0.75 58.60 78. D(C 4,C 3,C 2,H 13) 69.13 -0.001174 0.66 69.78 79. D(C 4,C 3,C 2,C 7) -45.07 -0.003251 1.16 -43.91 80. D(H 14,C 3,C 2,H 13) -54.19 -0.000479 0.49 -53.70 81. D(C 4,C 3,C 2,C 1) -178.84 -0.003522 0.92 -177.92 82. D(H 16,C 4,C 3,H 14) -51.75 -0.003463 0.76 -50.99 83. D(H 16,C 4,C 3,C 2) -171.97 -0.000954 -0.24 -172.21 84. D(C 5,C 4,C 3,H 15) -109.17 0.005476 -1.05 -110.23 85. D(C 5,C 4,C 3,H 14) 128.25 -0.006930 1.87 130.12 86. D(C 5,C 4,C 3,C 2) 8.03 -0.004422 0.87 8.91 87. D(H 17,C 5,C 4,H 16) -0.00 -0.004066 0.91 0.90 88. D(C 6,C 5,C 4,H 16) 180.00 -0.003290 0.89 180.89 89. D(H 17,C 5,C 4,C 3) 179.99 -0.000615 -0.20 179.79 90. D(C 6,C 5,C 4,C 3) -0.01 0.000161 -0.21 -0.22 91. D(H 19,C 6,C 5,C 4) -86.43 0.010004 -3.22 -89.65 92. D(H 18,C 6,C 5,H 17) -36.03 -0.004025 0.76 -35.27 93. D(H 18,C 6,C 5,C 4) 143.97 -0.004786 0.77 144.74 94. D(C 7,C 6,C 5,H 17) -153.28 0.001218 -1.12 -154.40 95. D(C 7,C 6,C 5,C 4) 26.72 0.000457 -1.11 25.61 96. D(C 6,C 7,C 2,C 3) 73.63 0.006425 -3.44 70.19 97. D(C 6,C 7,C 2,C 1) -161.61 0.000476 -1.84 -163.45 98. D(C 8,C 7,C 6,H 19) -73.79 -0.005143 2.81 -70.98 99. D(C 8,C 7,C 6,H 18) 49.65 0.001407 0.65 50.30 100. D(C 2,C 7,C 6,H 19) 54.88 -0.006196 3.28 58.16 101. D(C 2,C 7,C 6,H 18) 178.32 0.000354 1.11 179.43 102. D(C 2,C 7,C 6,C 5) -63.03 -0.006169 2.88 -60.15 103. D(C 8,C 7,C 2,H 13) 84.55 0.002224 -1.84 82.71 104. D(C 8,C 7,C 6,C 5) 168.29 -0.005117 2.42 170.71 105. D(C 8,C 7,C 2,C 3) -163.84 0.004668 -2.30 -166.14 106. D(C 8,C 7,C 2,C 1) -39.09 -0.001281 -0.70 -39.78 107. D(C 6,C 7,C 2,H 13) -37.97 0.003981 -2.98 -40.96 108. D(H 21,C 8,C 7,C 6) 63.56 -0.001236 0.86 64.41 109. D(H 21,C 8,C 7,C 2) -57.07 0.002553 -0.70 -57.78 110. D(C 9,C 8,C 7,H 20) -7.27 -0.010087 3.24 -4.03 111. D(C 9,C 8,C 7,C 6) -116.44 -0.000521 1.26 -115.18 112. D(C 9,C 8,C 7,C 2) 122.93 0.003267 -0.30 122.63 113. D(H 23,C 9,C 8,H 21) 0.00 0.001326 -0.33 -0.33 114. D(H 23,C 9,C 8,C 7) -180.00 0.000585 -0.75 -180.75 115. D(H 22,C 9,C 8,H 21) -180.00 0.001106 -0.21 -180.21 116. D(H 22,C 9,C 8,C 7) 0.00 0.000365 -0.63 -0.62 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.363 %) Internal coordinates : 0.000 s ( 0.403 %) B/P matrices and projection : 0.001 s (17.476 %) Hessian update/contruction : 0.000 s ( 5.160 %) Making the step : 0.001 s (26.749 %) Converting the step to Cartesian: 0.000 s ( 1.854 %) Storing new data : 0.000 s ( 0.464 %) Checking convergence : 0.000 s ( 0.383 %) Final printing : 0.002 s (47.107 %) Total time : 0.005 s Time for energy+gradient : 6.185 s Time for complete geometry iter : 6.785 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.628798 0.904433 0.192862 C 1.943903 -0.204632 0.484760 C 0.516174 -0.564183 0.289419 C 0.449944 -1.887087 -0.544970 C -0.962626 -2.276849 -0.819346 C -2.039290 -1.521410 -0.565294 C -1.907469 -0.158558 0.049783 C -0.482328 0.405053 -0.299404 C -0.403627 1.846079 0.104324 C -0.247879 2.862334 -0.771354 H 3.710618 0.966678 0.418097 H 2.229572 1.811538 -0.274549 H 2.547946 -1.014086 0.952042 H 0.131479 -0.870034 1.303643 H 1.001687 -2.675822 0.010098 H 1.000838 -1.707284 -1.495205 H -1.133017 -3.264526 -1.287262 H -3.048676 -1.895124 -0.807202 H -2.669624 0.529405 -0.355862 H -1.938480 -0.228764 1.157146 H -0.463600 0.382805 -1.420132 H -0.487205 2.058476 1.183570 H -0.164791 2.611883 -1.837742 H -0.212348 3.889675 -0.391627 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.967708 1.709131 0.364456 1 C 6.0000 0 12.011 3.673444 -0.386698 0.916063 2 C 6.0000 0 12.011 0.975428 -1.066151 0.546923 3 C 6.0000 0 12.011 0.850272 -3.566077 -1.029845 4 C 6.0000 0 12.011 -1.819100 -4.302621 -1.548340 5 C 6.0000 0 12.011 -3.853699 -2.875049 -1.068250 6 C 6.0000 0 12.011 -3.604595 -0.299631 0.094077 7 C 6.0000 0 12.011 -0.911468 0.765439 -0.565792 8 C 6.0000 0 12.011 -0.762744 3.488583 0.197144 9 C 6.0000 0 12.011 -0.468423 5.409028 -1.457647 10 H 1.0000 0 1.008 7.012053 1.826756 0.790088 11 H 1.0000 0 1.008 4.213281 3.423311 -0.518822 12 H 1.0000 0 1.008 4.814920 -1.916346 1.799098 13 H 1.0000 0 1.008 0.248460 -1.644127 2.463529 14 H 1.0000 0 1.008 1.892915 -5.056571 0.019083 15 H 1.0000 0 1.008 1.891309 -3.226299 -2.825528 16 H 1.0000 0 1.008 -2.141091 -6.169060 -2.432573 17 H 1.0000 0 1.008 -5.761162 -3.581265 -1.525390 18 H 1.0000 0 1.008 -5.044858 1.000431 -0.672482 19 H 1.0000 0 1.008 -3.663197 -0.432302 2.186689 20 H 1.0000 0 1.008 -0.876077 0.723396 -2.683660 21 H 1.0000 0 1.008 -0.920684 3.889957 2.236623 22 H 1.0000 0 1.008 -0.311410 4.935744 -3.472829 23 H 1.0000 0 1.008 -0.401279 7.350421 -0.740067 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.335780490857 0.00000000 0.00000000 C 2 1 0 1.485208402566 131.69348045 0.00000000 C 3 2 1 1.565460350175 108.38195374 124.08238023 C 4 3 2 1.490822622934 111.04578694 182.07522030 C 5 4 3 1.339565318205 125.39507966 8.89601443 C 6 5 4 1.501020837856 121.27606189 359.76645573 C 3 2 1 1.511005786815 122.08730758 357.96483659 C 8 3 2 1.498581298611 118.49780205 320.21336030 C 9 8 3 1.350497876188 123.70888985 122.64561601 H 1 2 3 1.106770749133 120.22490461 180.50398835 H 1 2 3 1.095761525766 126.42245439 0.12151720 H 2 1 3 1.112851162667 114.66864152 179.42439044 H 3 2 1 1.127025318744 105.98966580 234.80166327 H 4 3 2 1.111136853484 108.21551224 58.59070166 H 4 3 2 1.112995226272 107.31334443 303.22978177 H 5 4 3 1.106112262937 117.21057284 187.78632326 H 6 5 4 1.103195834656 120.18338945 179.78318347 H 7 6 5 1.103956751848 110.76995005 144.74161946 H 7 6 5 1.110018938040 110.42078026 270.36888219 H 8 3 2 1.121104709451 111.45621870 84.60876772 H 9 8 3 1.103118078120 116.40708935 302.23752715 H 10 9 8 1.098550622827 117.81328165 359.37305299 H 10 9 8 1.095848702807 118.98081908 179.24972992 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.524259302755 0.00000000 0.00000000 C 2 1 0 2.806637132648 131.69348045 0.00000000 C 3 2 1 2.958291335344 108.38195374 124.08238023 C 4 3 2 2.817246471599 111.04578694 182.07522030 C 5 4 3 2.531411589907 125.39507966 8.89601443 C 6 5 4 2.836518304857 121.27606189 359.76645573 C 3 2 1 2.855387123850 122.08730758 357.96483659 C 8 3 2 2.831908243791 118.49780205 320.21336030 C 9 8 3 2.552071130438 123.70888985 122.64561601 H 1 2 3 2.091493608897 120.22490461 180.50398835 H 1 2 3 2.070689191786 126.42245439 0.12151720 H 2 1 3 2.102983925257 114.66864152 179.42439044 H 3 2 1 2.129769198421 105.98966580 234.80166327 H 4 3 2 2.099744350391 108.21551224 58.59070166 H 4 3 2 2.103256166016 107.31334443 303.22978177 H 5 4 3 2.090249250323 117.21057284 187.78632326 H 6 5 4 2.084737999582 120.18338945 179.78318347 H 7 6 5 2.086175924686 110.76995005 144.74161946 H 7 6 5 2.097631796361 110.42078026 270.36888219 H 8 3 2 2.118580868312 111.45621870 84.60876772 H 9 8 3 2.084591061024 116.40708935 302.23752715 H 10 9 8 2.075959821391 117.81328165 359.37305299 H 10 9 8 2.070853932518 118.98081908 179.24972992 ************************************************************ * 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 ... 4887 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12302 la=0 lb=0: 1607 shell pairs la=1 lb=0: 1832 shell pairs la=1 lb=1: 547 shell pairs la=2 lb=0: 535 shell pairs la=2 lb=1: 314 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.86 MB left = 4086.14 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= 512.791943169738 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.931e-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 ... 104421 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4351 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: 27.8 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: 12.8 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 -388.5968429306470853 0.00e+00 1.65e-03 1.74e-02 1.41e-02 0.700 0.1 2 -388.5984021833896804 -1.56e-03 1.44e-03 1.55e-02 1.11e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.5995442404781670 -1.14e-03 1.05e-03 1.13e-02 8.17e-03 0.700 0.1 4 -388.6003390040478962 -7.95e-04 2.56e-03 2.71e-02 5.85e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6022025972837355 -1.86e-03 1.19e-04 7.55e-04 6.66e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6022061818588327 -3.58e-06 9.05e-05 5.97e-04 9.08e-05 0.1 7 -388.6022054199866034 7.62e-07 5.34e-05 3.00e-04 1.35e-04 0.1 8 -388.6022070499899428 -1.63e-06 1.72e-05 2.41e-04 2.96e-05 0.1 9 -388.6022069586859971 9.13e-08 1.24e-05 1.73e-04 7.91e-05 0.1 10 -388.6022070743899803 -1.16e-07 6.28e-06 4.17e-05 7.56e-06 0.1 11 -388.6022070701144457 4.28e-09 4.04e-06 2.74e-05 9.61e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60220707793155 Eh -10574.40365 eV Components: Nuclear Repulsion : 512.79194316973826 Eh 13953.77817 eV Electronic Energy : -901.39415024766981 Eh -24528.18182 eV One Electron Energy: -1539.71197094215017 Eh -41897.69277 eV Two Electron Energy: 638.31782069448036 Eh 17369.51095 eV Virial components: Potential Energy : -772.61100540551206 Eh -21023.81429 eV Kinetic Energy : 384.00879832758051 Eh 10449.41064 eV Virial Ratio : 2.01196172788321 DFT components: N(Alpha) : 37.000002727314 electrons N(Beta) : 37.000002727314 electrons N(Total) : 74.000005454627 electrons E(X) : -56.340182191310 Eh E(C) : -2.432705849840 Eh E(XC) : -58.772888041150 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2755e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7448e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0420e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.6580e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.6088e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0067e-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 -0.025466460 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.627673537816 ------------------------- -------------------- ************************************************************ * 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 : 0.000704292 0.000159317 0.000099167 2 C : 0.000604263 -0.000104900 0.000220524 3 C : 0.000156660 -0.000205474 0.000159504 4 C : 0.000175829 -0.000459914 -0.000121580 5 C : -0.000163719 -0.000469597 -0.000183265 6 C : -0.000453456 -0.000273695 -0.000091728 7 C : -0.000487301 0.000001321 0.000110901 8 C : -0.000193788 0.000117996 -0.000032725 9 C : -0.000187767 0.000574978 0.000068868 10 C : -0.000111065 0.000637167 -0.000206443 11 H : 0.000110004 0.000028866 0.000012300 12 H : 0.000160683 0.000044674 0.000009530 13 H : 0.000126215 -0.000013019 0.000057588 14 H : 0.000041961 -0.000057916 0.000088004 15 H : 0.000055545 -0.000137190 -0.000006042 16 H : 0.000056561 -0.000126029 -0.000088095 17 H : -0.000034117 -0.000117524 -0.000052830 18 H : -0.000115771 -0.000060579 -0.000026671 19 H : -0.000154331 0.000008433 0.000002105 20 H : -0.000144191 -0.000001489 0.000071285 21 H : -0.000059893 0.000046706 -0.000058605 22 H : -0.000052939 0.000155075 0.000068752 23 H : -0.000017418 0.000144255 -0.000082170 24 H : -0.000016255 0.000108537 -0.000018375 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 ... 0.0018159124 RMS gradient ... 0.0002140073 MAX gradient ... 0.0007042922 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.013647926 -0.011714601 0.003623688 2 C : -0.010363787 0.002992268 -0.005453059 3 C : -0.001771415 0.023343443 -0.005542655 4 C : -0.001342257 -0.013548149 -0.007251615 5 C : 0.001753116 0.018795511 0.009015830 6 C : 0.006069743 -0.003327177 -0.006333159 7 C : -0.017501414 -0.000953213 0.008838629 8 C : 0.024729604 -0.012454349 0.009779176 9 C : -0.005945518 -0.002852557 0.001952211 10 C : 0.004473343 0.011914653 -0.013077674 11 H : 0.002312211 0.002876962 -0.000515117 12 H : 0.006702574 0.000350793 0.000986634 13 H : 0.004695967 -0.000094651 0.000798884 14 H : -0.002361672 -0.004229123 0.003030995 15 H : 0.000716422 0.002465796 0.002462918 16 H : -0.000951237 0.003611078 0.001316340 17 H : -0.002019933 -0.000292762 0.000235486 18 H : -0.000504753 0.000772983 -0.000470236 19 H : 0.004259122 -0.001932445 -0.005020261 20 H : 0.010077205 -0.003953960 -0.001644189 21 H : -0.007560945 0.000840578 -0.003925051 22 H : -0.000251217 -0.001052841 -0.002215019 23 H : -0.001278812 -0.006635952 0.003724857 24 H : -0.000288419 -0.004922283 0.005682386 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000451670 0.0001809551 -0.0004003309 Norm of the Cartesian gradient ... 0.0629632562 RMS gradient ... 0.0074202909 MAX gradient ... 0.0247296039 ------- TIMINGS ------- Total SCF gradient time .... 0.728 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.032 sec ( 4.4%) RI-J Coulomb gradient .... 0.148 sec ( 20.3%) XC gradient .... 0.515 sec ( 70.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.627673538 Eh Current gradient norm .... 0.062963256 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 .... 0.948093624 Lowest eigenvalues of augmented Hessian: -0.009475268 0.014955788 0.015313180 0.018792772 0.024634447 Length of the computed step .... 0.335400758 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013837 iter: 5 x= 0.003443 g= 84.557497 f(x)= 0.390597 iter: 10 x= -0.014911 g= 3.333562 f(x)= 0.000087 The output lambda is .... -0.014911 (13 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)= 0.0854676364 RMS(Int)= 0.5814847296 Iter 5: RMS(Cart)= 0.0000000927 RMS(Int)= 0.0000000752 done Storing new coordinates .... done The predicted energy change is .... -0.005135663 Previously predicted energy change .... -0.018582346 Actually observed energy change .... -0.020788814 Ratio of predicted to observed change .... 1.118740026 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0207888144 0.0000050000 NO RMS gradient 0.0038787235 0.0001000000 NO MAX gradient 0.0162705419 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0868137661 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0280 Max(Angles) 3.34 Max(Dihed) 4.97 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3358 -0.010312 0.0103 1.3460 2. B(C 2,C 1) 1.4852 -0.011329 0.0173 1.5025 3. B(C 3,C 2) 1.5655 -0.000672 0.0011 1.5666 4. B(C 4,C 3) 1.4908 -0.007494 0.0107 1.5015 5. B(C 5,C 4) 1.3396 -0.011437 0.0106 1.3502 6. B(C 6,C 5) 1.5010 -0.006998 0.0113 1.5124 7. B(C 7,C 2) 1.5110 -0.016271 0.0280 1.5390 8. B(C 7,C 6) 1.5718 0.001717 -0.0034 1.5684 9. B(C 8,C 7) 1.4986 -0.004647 0.0078 1.5064 10. B(C 9,C 8) 1.3505 0.002981 -0.0032 1.3473 11. B(H 10,C 0) 1.1068 0.002316 -0.0050 1.1017 12. B(H 11,C 0) 1.0958 -0.002570 0.0049 1.1007 13. B(H 12,C 1) 1.1129 0.002952 -0.0066 1.1063 14. B(H 13,C 2) 1.1270 0.004682 -0.0112 1.1158 15. B(H 14,C 3) 1.1111 -0.000163 0.0004 1.1115 16. B(H 15,C 3) 1.1130 -0.001010 0.0021 1.1151 17. B(H 16,C 4) 1.1061 0.000474 -0.0011 1.1050 18. B(H 17,C 5) 1.1032 0.000302 -0.0006 1.1026 19. B(H 18,C 6) 1.1040 -0.002301 0.0045 1.1085 20. B(H 19,C 6) 1.1100 -0.001674 0.0035 1.1135 21. B(H 20,C 7) 1.1211 0.003781 -0.0088 1.1123 22. B(H 21,C 8) 1.1031 -0.002351 0.0046 1.1078 23. B(H 22,C 9) 1.0986 -0.002200 0.0043 1.1029 24. B(H 23,C 9) 1.0958 -0.002655 0.0050 1.1009 25. A(C 1,C 0,H 11) 126.42 0.006609 -1.52 124.90 26. A(H 10,C 0,H 11) 113.35 -0.006359 1.58 114.94 27. A(C 1,C 0,H 10) 120.22 -0.000251 -0.06 120.17 28. A(C 0,C 1,H 12) 114.67 -0.005895 1.26 115.93 29. A(C 2,C 1,H 12) 113.64 0.001938 -0.50 113.14 30. A(C 0,C 1,C 2) 131.69 0.003964 -0.76 130.93 31. A(C 3,C 2,H 13) 103.64 -0.000607 0.66 104.30 32. A(C 1,C 2,C 3) 108.38 -0.003028 0.57 108.95 33. A(C 1,C 2,H 13) 105.99 -0.000822 0.23 106.22 34. A(C 7,C 2,H 13) 107.41 0.000712 -0.30 107.11 35. A(C 3,C 2,C 7) 107.84 0.000128 0.54 108.39 36. A(C 1,C 2,C 7) 122.09 0.003116 -1.39 120.69 37. A(C 2,C 3,C 4) 111.05 -0.005243 1.56 112.61 38. A(C 2,C 3,H 15) 107.31 -0.002413 0.97 108.29 39. A(C 4,C 3,H 15) 110.74 0.001778 -0.47 110.27 40. A(C 4,C 3,H 14) 112.14 0.002661 -1.08 111.06 41. A(C 2,C 3,H 14) 108.22 0.000319 0.36 108.57 42. A(H 14,C 3,H 15) 107.18 0.002930 -1.23 105.95 43. A(C 5,C 4,H 16) 117.39 -0.005423 1.09 118.48 44. A(C 3,C 4,H 16) 117.21 -0.001438 0.25 117.46 45. A(C 3,C 4,C 5) 125.40 0.006886 -1.35 124.04 46. A(C 4,C 5,H 17) 120.18 0.001985 -0.46 119.72 47. A(C 4,C 5,C 6) 121.28 -0.002534 0.63 121.91 48. A(C 6,C 5,H 17) 118.54 0.000550 -0.17 118.37 49. A(C 7,C 6,H 18) 108.72 -0.000525 0.56 109.28 50. A(C 5,C 6,H 18) 110.77 -0.001672 0.31 111.08 51. A(H 18,C 6,H 19) 112.75 0.006842 -3.34 109.41 52. A(C 5,C 6,C 7) 108.31 -0.002144 1.67 109.98 53. A(C 7,C 6,H 19) 105.64 -0.005827 1.79 107.43 54. A(C 5,C 6,H 19) 110.42 0.002750 -0.52 109.90 55. A(C 6,C 7,C 8) 109.42 -0.000803 0.14 109.57 56. A(C 2,C 7,C 8) 118.50 0.001152 -1.10 117.40 57. A(C 2,C 7,C 6) 106.41 -0.000294 0.74 107.15 58. A(C 8,C 7,H 20) 106.71 -0.000251 0.12 106.83 59. A(C 6,C 7,H 20) 103.30 -0.005897 2.32 105.62 60. A(C 2,C 7,H 20) 111.46 0.004970 -1.61 109.85 61. A(C 7,C 8,C 9) 123.71 -0.004477 0.90 124.61 62. A(C 9,C 8,H 21) 119.88 0.002905 -0.59 119.29 63. A(C 7,C 8,H 21) 116.41 0.001569 -0.32 116.09 64. A(H 22,C 9,H 23) 123.21 0.009951 -2.47 120.73 65. A(C 8,C 9,H 23) 118.98 -0.004576 1.14 120.12 66. A(C 8,C 9,H 22) 117.81 -0.005375 1.33 119.14 67. D(C 2,C 1,C 0,H 10) -179.50 -0.000571 0.37 -179.12 68. D(C 2,C 1,C 0,H 11) 0.12 -0.000785 0.69 0.81 69. D(H 12,C 1,C 0,H 11) 179.55 0.000121 0.04 179.59 70. D(H 12,C 1,C 0,H 10) -0.07 0.000335 -0.27 -0.34 71. D(C 3,C 2,C 1,H 12) -55.35 0.000419 -0.70 -56.05 72. D(C 3,C 2,C 1,C 0) 124.08 0.001283 -1.35 122.74 73. D(H 13,C 2,C 1,C 0) -125.20 -0.001098 -0.26 -125.46 74. D(C 7,C 2,C 1,H 12) 178.54 0.000609 -0.91 177.63 75. D(C 7,C 2,C 1,C 0) -2.04 0.001472 -1.55 -3.58 76. D(H 14,C 3,C 2,C 7) -167.38 -0.000797 0.55 -166.84 77. D(H 14,C 3,C 2,C 1) 58.59 -0.002632 1.50 60.09 78. D(C 4,C 3,C 2,H 13) 69.78 -0.000073 0.61 70.40 79. D(C 4,C 3,C 2,C 7) -43.90 -0.000649 0.42 -43.47 80. D(H 14,C 3,C 2,H 13) -53.70 -0.000221 0.74 -52.97 81. D(C 4,C 3,C 2,C 1) -177.92 -0.002484 1.38 -176.54 82. D(H 16,C 4,C 3,H 14) -51.01 -0.002065 1.22 -49.79 83. D(H 16,C 4,C 3,C 2) -172.21 -0.000612 0.38 -171.83 84. D(C 5,C 4,C 3,H 15) -110.22 0.003173 -0.91 -111.13 85. D(C 5,C 4,C 3,H 14) 130.10 -0.003538 1.81 131.91 86. D(C 5,C 4,C 3,C 2) 8.90 -0.002085 0.98 9.87 87. D(H 17,C 5,C 4,H 16) 0.89 -0.002194 0.64 1.53 88. D(C 6,C 5,C 4,H 16) -179.12 -0.001411 0.78 -178.34 89. D(H 17,C 5,C 4,C 3) 179.78 -0.000678 0.04 179.83 90. D(C 6,C 5,C 4,C 3) -0.23 0.000105 0.18 -0.05 91. D(H 19,C 6,C 5,C 4) -89.63 0.006596 -4.37 -94.00 92. D(H 18,C 6,C 5,H 17) -35.27 -0.002288 0.36 -34.91 93. D(H 18,C 6,C 5,C 4) 144.74 -0.003059 0.23 144.97 94. D(C 7,C 6,C 5,H 17) -154.42 0.000667 -1.45 -155.87 95. D(C 7,C 6,C 5,C 4) 25.60 -0.000104 -1.59 24.01 96. D(C 6,C 7,C 2,C 3) 70.18 0.002729 -2.90 67.28 97. D(C 6,C 7,C 2,C 1) -163.46 0.001118 -2.70 -166.16 98. D(C 8,C 7,C 6,H 19) -70.97 -0.004549 4.97 -65.99 99. D(C 8,C 7,C 6,H 18) 50.29 -0.000036 2.35 52.63 100. D(C 2,C 7,C 6,H 19) 58.18 -0.003846 4.21 62.39 101. D(C 2,C 7,C 6,H 18) 179.43 0.000668 1.58 181.01 102. D(C 2,C 7,C 6,C 5) -60.14 -0.002914 3.17 -56.96 103. D(C 8,C 7,C 2,H 13) 82.72 0.002529 -3.72 79.00 104. D(C 8,C 7,C 6,C 5) 170.72 -0.003618 3.94 174.66 105. D(C 8,C 7,C 2,C 3) -166.14 0.002225 -2.84 -168.99 106. D(C 8,C 7,C 2,C 1) -39.79 0.000614 -2.64 -42.43 107. D(C 6,C 7,C 2,H 13) -40.95 0.003034 -3.78 -44.73 108. D(H 21,C 8,C 7,C 6) 64.40 0.000176 0.95 65.36 109. D(H 21,C 8,C 7,C 2) -57.76 0.000398 0.63 -57.13 110. D(C 9,C 8,C 7,H 20) -4.05 -0.006846 4.86 0.81 111. D(C 9,C 8,C 7,C 6) -115.19 0.000457 2.07 -113.12 112. D(C 9,C 8,C 7,C 2) 122.65 0.000679 1.75 124.39 113. D(H 23,C 9,C 8,H 21) -0.33 0.000678 0.01 -0.32 114. D(H 23,C 9,C 8,C 7) 179.25 0.000381 -1.15 178.10 115. D(H 22,C 9,C 8,H 21) 179.79 0.000571 0.11 179.91 116. D(H 22,C 9,C 8,C 7) -0.63 0.000274 -1.05 -1.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.696 %) Internal coordinates : 0.000 s ( 1.027 %) B/P matrices and projection : 0.002 s (27.803 %) Hessian update/contruction : 0.000 s ( 6.146 %) Making the step : 0.002 s (30.501 %) Converting the step to Cartesian: 0.000 s ( 1.375 %) Storing new data : 0.000 s ( 0.400 %) Checking convergence : 0.000 s ( 0.348 %) Final printing : 0.002 s (31.703 %) Total time : 0.006 s Time for energy+gradient : 5.169 s Time for complete geometry iter : 5.776 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.638094 0.912326 0.118519 C 1.969645 -0.200897 0.473090 C 0.525886 -0.579303 0.300010 C 0.443251 -1.920940 -0.504313 C -0.971461 -2.331731 -0.795851 C -2.046875 -1.543099 -0.583027 C -1.914617 -0.146465 -0.017819 C -0.479188 0.413330 -0.310159 C -0.395152 1.849132 0.137844 C -0.245003 2.901491 -0.689956 H 3.717352 0.998615 0.322435 H 2.188772 1.784818 -0.379788 H 2.570755 -0.991445 0.960426 H 0.149822 -0.843703 1.316719 H 0.978446 -2.710316 0.066609 H 1.011376 -1.793668 -1.455364 H -1.130894 -3.332365 -1.236703 H -3.055320 -1.916568 -0.826330 H -2.669669 0.534494 -0.459308 H -2.042926 -0.173519 1.087961 H -0.379412 0.416543 -1.418001 H -0.490908 2.025892 1.227214 H -0.148384 2.722612 -1.773948 H -0.223589 3.924767 -0.284466 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.985275 1.724046 0.223968 1 C 6.0000 0 12.011 3.722089 -0.379641 0.894011 2 C 6.0000 0 12.011 0.993781 -1.094723 0.566937 3 C 6.0000 0 12.011 0.837623 -3.630051 -0.953013 4 C 6.0000 0 12.011 -1.835795 -4.406332 -1.503941 5 C 6.0000 0 12.011 -3.868032 -2.916035 -1.101762 6 C 6.0000 0 12.011 -3.618102 -0.276779 -0.033673 7 C 6.0000 0 12.011 -0.905534 0.781081 -0.586115 8 C 6.0000 0 12.011 -0.746729 3.494353 0.260488 9 C 6.0000 0 12.011 -0.462988 5.483024 -1.303828 10 H 1.0000 0 1.008 7.024778 1.887109 0.609315 11 H 1.0000 0 1.008 4.136180 3.372817 -0.717695 12 H 1.0000 0 1.008 4.858023 -1.873559 1.814943 13 H 1.0000 0 1.008 0.283122 -1.594369 2.488238 14 H 1.0000 0 1.008 1.848996 -5.121755 0.125873 15 H 1.0000 0 1.008 1.911224 -3.389542 -2.750239 16 H 1.0000 0 1.008 -2.137080 -6.297258 -2.337029 17 H 1.0000 0 1.008 -5.773719 -3.621788 -1.561538 18 H 1.0000 0 1.008 -5.044944 1.010048 -0.867967 19 H 1.0000 0 1.008 -3.860570 -0.327903 2.055948 20 H 1.0000 0 1.008 -0.716985 0.787152 -2.679633 21 H 1.0000 0 1.008 -0.927682 3.828380 2.319098 22 H 1.0000 0 1.008 -0.280405 5.144992 -3.352276 23 H 1.0000 0 1.008 -0.422522 7.416735 -0.537563 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.346035604179 0.00000000 0.00000000 C 2 1 0 1.502526428932 130.92910676 0.00000000 C 3 2 1 1.566446832371 108.99830307 122.70827531 C 4 3 2 1.501716812513 112.56114800 183.46470743 C 5 4 3 1.350462100673 124.04575679 9.86207125 C 6 5 4 1.512461315015 121.90467033 359.91882186 C 3 2 1 1.538765822952 120.71963701 356.45013219 C 8 3 2 1.506418295113 117.41808923 317.55652576 C 9 8 3 1.347315094455 124.60799175 124.43816381 H 1 2 3 1.101737602395 120.16503375 180.88330445 H 1 2 3 1.100655252150 124.89852551 0.81412210 H 2 1 3 1.106252650307 115.92641025 178.76979966 H 3 2 1 1.115808421622 106.17464599 234.54766980 H 4 3 2 1.111530563670 108.60928077 60.08761660 H 4 3 2 1.115106320549 108.25800260 305.54818019 H 5 4 3 1.105006392380 117.45717110 188.16176492 H 6 5 4 1.102559783043 119.72064192 179.79693132 H 7 6 5 1.108477350315 111.03084528 144.95749998 H 7 6 5 1.113528216040 109.79095979 266.04313464 H 8 3 2 1.112330652707 109.76757132 79.67808449 H 9 8 3 1.107763433147 116.08604416 302.89938045 H 10 9 8 1.102891905097 119.14080553 358.32495706 H 10 9 8 1.100897064330 120.12392980 178.09375223 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.543638658405 0.00000000 0.00000000 C 2 1 0 2.839363459660 130.92910676 0.00000000 C 3 2 1 2.960155516530 108.99830307 122.70827531 C 4 3 2 2.837833506356 112.56114800 183.46470743 C 5 4 3 2.552003524512 124.04575679 9.86207125 C 6 5 4 2.858137673530 121.90467033 359.91882186 C 3 2 1 2.907845989617 120.71963701 356.45013219 C 8 3 2 2.846718020892 117.41808923 317.55652576 C 9 8 3 2.546056544619 124.60799175 124.43816381 H 1 2 3 2.081982339970 120.16503375 180.88330445 H 1 2 3 2.079936994426 124.89852551 0.81412210 H 2 1 3 2.090514544005 115.92641025 178.76979966 H 3 2 1 2.108572334788 106.17464599 234.54766980 H 4 3 2 2.100488354819 108.60928077 60.08761660 H 4 3 2 2.107245556042 108.25800260 305.54818019 H 5 4 3 2.088159457831 117.45717110 188.16176492 H 6 5 4 2.083536036226 119.72064192 179.79693132 H 7 6 5 2.094718617751 111.03084528 144.95749998 H 7 6 5 2.104263370709 109.79095979 266.04313464 H 8 3 2 2.102000303983 109.76757132 79.67808449 H 9 8 3 2.093369509820 116.08604416 302.89938045 H 10 9 8 2.084163655952 119.14080553 358.32495706 H 10 9 8 2.080393953221 120.12392980 178.09375223 ************************************************************ * 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 ... 4871 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12244 la=0 lb=0: 1605 shell pairs la=1 lb=0: 1830 shell pairs la=1 lb=1: 543 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 308 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 509.611136051233 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.250e-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 ... 104494 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6028594583196991 0.00e+00 9.46e-04 6.14e-03 1.85e-02 0.700 0.1 2 -388.6045032346701191 -1.64e-03 8.63e-04 5.59e-03 1.45e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6057583236188293 -1.26e-03 6.63e-04 4.24e-03 1.06e-02 0.700 0.1 4 -388.6066454853377081 -8.87e-04 1.63e-03 1.02e-02 7.61e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6087245582208425 -2.08e-03 6.38e-05 3.91e-04 2.15e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6087256926654163 -1.13e-06 5.37e-05 3.27e-04 5.47e-05 0.1 7 -388.6087256724243844 2.02e-08 2.78e-05 2.38e-04 7.42e-05 0.1 8 -388.6087260435392636 -3.71e-07 2.20e-05 2.15e-04 4.99e-05 0.1 9 -388.6087259466121395 9.69e-08 1.52e-05 1.19e-04 6.78e-05 0.1 10 -388.6087260876360006 -1.41e-07 4.61e-06 2.91e-05 3.76e-06 0.1 11 -388.6087260880433405 -4.07e-10 2.43e-06 2.07e-05 5.80e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60872608923921 Eh -10574.58104 eV Components: Nuclear Repulsion : 509.61113605123262 Eh 13867.22401 eV Electronic Energy : -898.21986214047183 Eh -24441.80505 eV One Electron Energy: -1533.42004297073026 Eh -41726.48070 eV Two Electron Energy: 635.20018083025843 Eh 17284.67566 eV Virial components: Potential Energy : -772.43113974807807 Eh -21018.91989 eV Kinetic Energy : 383.82241365883880 Eh 10444.33886 eV Virial Ratio : 2.01247012227549 DFT components: N(Alpha) : 36.999957638908 electrons N(Beta) : 36.999957638908 electrons N(Total) : 73.999915277816 electrons E(X) : -56.300101882318 Eh E(C) : -2.428471002067 Eh E(XC) : -58.728572884386 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0734e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0703e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4250e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1504e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.7987e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1458e-06 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: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025264893 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.633990981915 ------------------------- -------------------- ************************************************************ * 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 : 0.000700168 0.000156754 0.000071049 2 C : 0.000596765 -0.000101431 0.000212966 3 C : 0.000164652 -0.000202089 0.000159539 4 C : 0.000172760 -0.000463600 -0.000106707 5 C : -0.000160524 -0.000476090 -0.000174049 6 C : -0.000452836 -0.000270291 -0.000096869 7 C : -0.000492371 0.000007689 0.000087122 8 C : -0.000190197 0.000126358 -0.000032729 9 C : -0.000185702 0.000561535 0.000079554 10 C : -0.000110001 0.000633749 -0.000180449 11 H : 0.000110288 0.000028500 0.000008875 12 H : 0.000158850 0.000044314 0.000003555 13 H : 0.000125078 -0.000012366 0.000057291 14 H : 0.000043223 -0.000056894 0.000093891 15 H : 0.000052404 -0.000136641 -0.000001204 16 H : 0.000054687 -0.000127327 -0.000083603 17 H : -0.000032941 -0.000115779 -0.000048921 18 H : -0.000113232 -0.000059265 -0.000027282 19 H : -0.000153162 0.000008361 -0.000006970 20 H : -0.000144091 0.000000504 0.000065882 21 H : -0.000056658 0.000052027 -0.000064874 22 H : -0.000052459 0.000151868 0.000073146 23 H : -0.000018298 0.000141939 -0.000075696 24 H : -0.000016403 0.000108175 -0.000013517 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 ... 0.0018000860 RMS gradient ... 0.0002121422 MAX gradient ... 0.0007001676 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001302231 -0.002118818 0.002598944 2 C : -0.003883643 -0.004353051 0.001050617 3 C : -0.000244751 0.010712325 0.002206312 4 C : -0.000023830 -0.009231331 -0.003746608 5 C : 0.004262970 0.002336867 0.002745390 6 C : -0.003443081 -0.001340604 -0.003697046 7 C : -0.012572576 0.003103663 0.006766425 8 C : 0.011735478 -0.006048739 0.001193308 9 C : -0.002608761 0.001218138 -0.002884797 10 C : 0.003241157 0.006135989 -0.005860385 11 H : -0.000431841 0.001701745 -0.000804489 12 H : 0.003087101 0.002477946 -0.000797162 13 H : 0.001245646 0.001573936 -0.000904769 14 H : -0.000036059 -0.002228229 -0.001808417 15 H : 0.000318161 0.001525495 0.000986318 16 H : -0.000017322 0.001778803 0.000208115 17 H : -0.001239178 -0.000228808 -0.000412133 18 H : 0.000238973 0.000243998 -0.000459905 19 H : 0.001445867 0.000007071 -0.002437537 20 H : 0.005296724 -0.002979503 0.000261138 21 H : -0.003762581 0.001401359 0.000772881 22 H : -0.000420141 -0.000031991 0.000425596 23 H : -0.000493278 -0.004550605 0.000579471 24 H : -0.000392804 -0.001105656 0.004018733 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000121680 0.0001843171 -0.0002361962 Norm of the Cartesian gradient ... 0.0309285050 RMS gradient ... 0.0036449593 MAX gradient ... 0.0125725756 ------- TIMINGS ------- Total SCF gradient time .... 0.715 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.146 sec ( 20.4%) XC gradient .... 0.509 sec ( 71.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.633990982 Eh Current gradient norm .... 0.030928505 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 .... 0.930047631 Lowest eigenvalues of augmented Hessian: -0.004762352 0.014923625 0.015194984 0.018717823 0.022952665 Length of the computed step .... 0.395075443 The final length of the internal step .... 0.395075443 Converting the step to Cartesian space: Initial RMS(Int)= 0.0366818340 Transforming coordinates: Iter 0: RMS(Cart)= 0.1137269716 RMS(Int)= 1.0051377519 Iter 5: RMS(Cart)= 0.0000003816 RMS(Int)= 0.0000002956 done Storing new coordinates .... done The predicted energy change is .... -0.002752841 Previously predicted energy change .... -0.005135663 Actually observed energy change .... -0.006317444 Ratio of predicted to observed change .... 1.230112563 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0063174441 0.0000050000 NO RMS gradient 0.0017128285 0.0001000000 NO MAX gradient 0.0060886349 0.0003000000 NO RMS step 0.0366818340 0.0020000000 NO MAX step 0.1206298936 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0176 Max(Angles) 3.23 Max(Dihed) 6.91 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) 1.3460 0.002115 0.0022 1.3483 2. B(C 2,C 1) 1.5025 -0.001284 0.0087 1.5112 3. B(C 3,C 2) 1.5664 0.004247 -0.0082 1.5583 4. B(C 4,C 3) 1.5017 -0.000746 0.0034 1.5051 5. B(C 5,C 4) 1.3505 0.001944 0.0014 1.3519 6. B(C 6,C 5) 1.5125 0.001780 0.0008 1.5132 7. B(C 7,C 2) 1.5388 -0.002798 0.0176 1.5564 8. B(C 7,C 6) 1.5682 0.005888 -0.0124 1.5558 9. B(C 8,C 7) 1.5064 0.000441 0.0022 1.5086 10. B(C 9,C 8) 1.3473 0.001413 -0.0026 1.3447 11. B(H 10,C 0) 1.1017 -0.000439 -0.0008 1.1010 12. B(H 11,C 0) 1.1007 0.001066 -0.0002 1.1005 13. B(H 12,C 1) 1.1063 -0.000847 -0.0001 1.1061 14. B(H 13,C 2) 1.1158 -0.001107 -0.0006 1.1152 15. B(H 14,C 3) 1.1115 -0.000423 0.0011 1.1127 16. B(H 15,C 3) 1.1151 0.000017 0.0008 1.1159 17. B(H 16,C 4) 1.1050 0.000551 -0.0014 1.1036 18. B(H 17,C 5) 1.1026 -0.000200 0.0003 1.1028 19. B(H 18,C 6) 1.1085 -0.000010 0.0020 1.1105 20. B(H 19,C 6) 1.1135 -0.000281 0.0019 1.1155 21. B(H 20,C 7) 1.1123 -0.001103 -0.0000 1.1123 22. B(H 21,C 8) 1.1078 0.000449 0.0009 1.1086 23. B(H 22,C 9) 1.1029 0.000126 0.0014 1.1043 24. B(H 23,C 9) 1.1009 0.000444 0.0013 1.1022 25. A(C 1,C 0,H 11) 124.90 0.004076 -1.54 123.36 26. A(H 10,C 0,H 11) 114.94 -0.003996 1.62 116.56 27. A(C 1,C 0,H 10) 120.17 -0.000080 -0.08 120.09 28. A(C 0,C 1,H 12) 115.93 -0.003374 1.20 117.12 29. A(C 2,C 1,H 12) 113.13 0.000764 -0.41 112.72 30. A(C 0,C 1,C 2) 130.93 0.002619 -0.79 130.14 31. A(C 3,C 2,H 13) 104.31 -0.001065 1.08 105.39 32. A(C 1,C 2,C 3) 109.00 -0.000196 -0.26 108.74 33. A(C 1,C 2,H 13) 106.17 -0.000673 0.31 106.48 34. A(C 7,C 2,H 13) 107.10 0.000892 -0.37 106.73 35. A(C 3,C 2,C 7) 108.33 -0.000082 0.86 109.19 36. A(C 1,C 2,C 7) 120.72 0.000844 -1.27 119.45 37. A(C 2,C 3,C 4) 112.56 -0.001152 1.19 113.75 38. A(C 2,C 3,H 15) 108.26 -0.001500 0.87 109.13 39. A(C 4,C 3,H 15) 110.22 0.000900 -0.46 109.76 40. A(C 4,C 3,H 14) 111.04 0.001064 -0.97 110.07 41. A(C 2,C 3,H 14) 108.61 -0.000415 0.39 109.00 42. A(H 14,C 3,H 15) 105.89 0.001168 -1.03 104.86 43. A(C 5,C 4,H 16) 118.48 -0.002321 0.94 119.42 44. A(C 3,C 4,H 16) 117.46 0.000114 0.08 117.54 45. A(C 3,C 4,C 5) 124.05 0.002215 -1.03 123.01 46. A(C 4,C 5,H 17) 119.72 0.000564 -0.30 119.42 47. A(C 4,C 5,C 6) 121.90 -0.001189 0.54 122.44 48. A(C 6,C 5,H 17) 118.37 0.000624 -0.24 118.13 49. A(C 7,C 6,H 18) 109.27 -0.000309 0.40 109.67 50. A(C 5,C 6,H 18) 111.03 -0.000450 -0.08 110.95 51. A(H 18,C 6,H 19) 109.39 0.003577 -3.23 106.15 52. A(C 5,C 6,C 7) 109.88 -0.001211 2.00 111.87 53. A(C 7,C 6,H 19) 107.41 -0.002670 1.48 108.89 54. A(C 5,C 6,H 19) 109.79 0.001009 -0.31 109.48 55. A(C 6,C 7,C 8) 109.62 -0.000100 -0.52 109.11 56. A(C 2,C 7,C 8) 117.42 0.000593 -1.32 116.09 57. A(C 2,C 7,C 6) 107.08 0.000218 0.81 107.88 58. A(C 8,C 7,H 20) 106.76 -0.001560 0.69 107.46 59. A(C 6,C 7,H 20) 105.59 -0.002257 2.01 107.60 60. A(C 2,C 7,H 20) 109.77 0.002791 -1.28 108.48 61. A(C 7,C 8,C 9) 124.61 -0.001755 0.70 125.31 62. A(C 9,C 8,H 21) 119.29 0.001023 -0.43 118.86 63. A(C 7,C 8,H 21) 116.09 0.000734 -0.28 115.80 64. A(H 22,C 9,H 23) 120.73 0.006089 -2.49 118.24 65. A(C 8,C 9,H 23) 120.12 -0.002569 1.10 121.22 66. A(C 8,C 9,H 22) 119.14 -0.003520 1.39 120.54 67. D(C 2,C 1,C 0,H 10) -179.12 -0.000361 0.55 -178.57 68. D(C 2,C 1,C 0,H 11) 0.81 -0.000579 0.95 1.77 69. D(H 12,C 1,C 0,H 11) 179.58 0.000025 0.04 179.62 70. D(H 12,C 1,C 0,H 10) -0.35 0.000244 -0.36 -0.71 71. D(C 3,C 2,C 1,H 12) -56.09 0.000751 -1.90 -57.99 72. D(C 3,C 2,C 1,C 0) 122.71 0.001301 -2.79 119.91 73. D(H 13,C 2,C 1,C 0) -125.45 -0.000339 -1.52 -126.98 74. D(C 7,C 2,C 1,H 12) 177.65 0.000336 -1.79 175.86 75. D(C 7,C 2,C 1,C 0) -3.55 0.000885 -2.69 -6.24 76. D(H 14,C 3,C 2,C 7) -166.82 -0.000500 0.48 -166.34 77. D(H 14,C 3,C 2,C 1) 60.09 -0.001390 1.66 61.75 78. D(C 4,C 3,C 2,H 13) 70.39 0.000254 0.74 71.14 79. D(C 4,C 3,C 2,C 7) -43.44 -0.000219 0.30 -43.14 80. D(H 14,C 3,C 2,H 13) -52.98 -0.000027 0.92 -52.07 81. D(C 4,C 3,C 2,C 1) -176.54 -0.001110 1.49 -175.05 82. D(H 16,C 4,C 3,H 14) -49.83 -0.001131 1.76 -48.07 83. D(H 16,C 4,C 3,C 2) -171.84 -0.000548 1.10 -170.73 84. D(C 5,C 4,C 3,H 15) -111.11 0.001256 -0.52 -111.62 85. D(C 5,C 4,C 3,H 14) 131.87 -0.001391 1.71 133.59 86. D(C 5,C 4,C 3,C 2) 9.86 -0.000808 1.06 10.92 87. D(H 17,C 5,C 4,H 16) 1.51 -0.000896 0.28 1.79 88. D(C 6,C 5,C 4,H 16) -178.36 -0.000465 0.48 -177.88 89. D(H 17,C 5,C 4,C 3) 179.80 -0.000594 0.31 180.11 90. D(C 6,C 5,C 4,C 3) -0.08 -0.000163 0.52 0.43 91. D(H 19,C 6,C 5,C 4) -93.96 0.003435 -5.13 -99.08 92. D(H 18,C 6,C 5,H 17) -34.92 -0.001004 -0.49 -35.41 93. D(H 18,C 6,C 5,C 4) 144.96 -0.001429 -0.69 144.27 94. D(C 7,C 6,C 5,H 17) -155.91 0.000483 -2.19 -158.10 95. D(C 7,C 6,C 5,C 4) 23.97 0.000058 -2.39 21.58 96. D(C 6,C 7,C 2,C 3) 67.27 0.001091 -3.29 63.98 97. D(C 6,C 7,C 2,C 1) -166.17 0.001447 -3.89 -170.06 98. D(C 8,C 7,C 6,H 19) -65.95 -0.003216 6.91 -59.04 99. D(C 8,C 7,C 6,H 18) 52.61 -0.000638 4.13 56.75 100. D(C 2,C 7,C 6,H 19) 62.44 -0.002386 5.49 67.93 101. D(C 2,C 7,C 6,H 18) -179.00 0.000192 2.72 -176.28 102. D(C 2,C 7,C 6,C 5) -56.95 -0.001339 4.05 -52.90 103. D(C 8,C 7,C 2,H 13) 79.01 0.002397 -5.70 73.31 104. D(C 8,C 7,C 6,C 5) 174.66 -0.002169 5.47 180.13 105. D(C 8,C 7,C 2,C 3) -169.01 0.001562 -4.23 -173.24 106. D(C 8,C 7,C 2,C 1) -42.44 0.001918 -4.83 -47.28 107. D(C 6,C 7,C 2,H 13) -44.71 0.001926 -4.76 -49.47 108. D(H 21,C 8,C 7,C 6) 65.33 0.000020 2.62 67.95 109. D(H 21,C 8,C 7,C 2) -57.10 -0.000636 2.95 -54.15 110. D(C 9,C 8,C 7,H 20) 0.78 -0.003586 6.64 7.42 111. D(C 9,C 8,C 7,C 6) -113.14 -0.000083 4.20 -108.93 112. D(C 9,C 8,C 7,C 2) 124.44 -0.000740 4.53 128.97 113. D(H 23,C 9,C 8,H 21) -0.32 0.000016 0.67 0.35 114. D(H 23,C 9,C 8,C 7) 178.09 0.000116 -0.96 177.14 115. D(H 22,C 9,C 8,H 21) 179.91 0.000090 0.50 180.41 116. D(H 22,C 9,C 8,C 7) -1.68 0.000191 -1.13 -2.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.298 %) Internal coordinates : 0.000 s ( 0.397 %) B/P matrices and projection : 0.001 s (16.971 %) Hessian update/contruction : 0.000 s ( 4.545 %) Making the step : 0.001 s (13.775 %) Converting the step to Cartesian: 0.000 s ( 1.608 %) Storing new data : 0.000 s ( 0.357 %) Checking convergence : 0.000 s ( 0.516 %) Final printing : 0.003 s (61.513 %) Total time : 0.005 s Time for energy+gradient : 5.139 s Time for complete geometry iter : 5.738 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.652293 0.880167 0.012025 C 1.988580 -0.205365 0.458003 C 0.532987 -0.584881 0.312793 C 0.441670 -1.941566 -0.448049 C -0.968341 -2.367108 -0.759003 C -2.034768 -1.550124 -0.605655 C -1.901069 -0.125500 -0.112905 C -0.462318 0.425717 -0.327442 C -0.393079 1.842875 0.185106 C -0.288453 2.942272 -0.582075 H 3.733534 0.979466 0.194298 H 2.168093 1.702832 -0.535525 H 2.579262 -0.973706 0.991138 H 0.157682 -0.796306 1.341471 H 0.955080 -2.727624 0.149044 H 1.030841 -1.871025 -1.393091 H -1.118380 -3.386326 -1.154805 H -3.043157 -1.923445 -0.850657 H -2.635064 0.538453 -0.616428 H -2.143286 -0.086346 0.975236 H -0.274934 0.458221 -1.423349 H -0.487809 1.963851 1.283042 H -0.199535 2.854400 -1.679308 H -0.289829 3.951068 -0.138068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.012108 1.663274 0.022724 1 C 6.0000 0 12.011 3.757872 -0.388084 0.865501 2 C 6.0000 0 12.011 1.007199 -1.105265 0.591093 3 C 6.0000 0 12.011 0.834636 -3.669027 -0.846689 4 C 6.0000 0 12.011 -1.829898 -4.473186 -1.434307 5 C 6.0000 0 12.011 -3.845155 -2.929310 -1.144523 6 C 6.0000 0 12.011 -3.592499 -0.237161 -0.213360 7 C 6.0000 0 12.011 -0.873654 0.804489 -0.618776 8 C 6.0000 0 12.011 -0.742811 3.482530 0.349800 9 C 6.0000 0 12.011 -0.545098 5.560088 -1.099962 10 H 1.0000 0 1.008 7.055357 1.850923 0.367169 11 H 1.0000 0 1.008 4.097102 3.217886 -1.011996 12 H 1.0000 0 1.008 4.874098 -1.840038 1.872980 13 H 1.0000 0 1.008 0.297975 -1.504801 2.535012 14 H 1.0000 0 1.008 1.804839 -5.154462 0.281653 15 H 1.0000 0 1.008 1.948008 -3.535725 -2.632561 16 H 1.0000 0 1.008 -2.113432 -6.399229 -2.182265 17 H 1.0000 0 1.008 -5.750734 -3.634783 -1.607509 18 H 1.0000 0 1.008 -4.979549 1.017528 -1.164881 19 H 1.0000 0 1.008 -4.050224 -0.163170 1.842929 20 H 1.0000 0 1.008 -0.519550 0.865913 -2.689740 21 H 1.0000 0 1.008 -0.921825 3.711141 2.424598 22 H 1.0000 0 1.008 -0.377066 5.394035 -3.173432 23 H 1.0000 0 1.008 -0.547697 7.466437 -0.260910 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348254819985 0.00000000 0.00000000 C 2 1 0 1.511247824927 130.13236316 0.00000000 C 3 2 1 1.558143381934 108.78543820 119.89858622 C 4 3 2 1.505293689526 113.69778933 184.98513919 C 5 4 3 1.352126530921 122.99326595 10.91657074 C 6 5 4 1.513351199729 122.41474098 0.37967745 C 7 6 5 1.555593401051 111.73882395 21.51000209 C 8 7 6 1.508587819582 109.17548723 180.13639616 C 9 8 7 1.344687876440 125.29361024 251.03204534 H 1 2 3 1.100983853737 120.08622666 181.44083973 H 1 2 3 1.100472252689 123.35823319 1.77498498 H 2 1 3 1.106112878485 117.11802000 177.84004938 H 3 2 1 1.115227622089 106.44614301 233.03578183 H 4 3 2 1.112653052667 109.02893997 61.75289414 H 4 3 2 1.115887308531 109.12047510 307.82226396 H 5 4 3 1.103619845016 117.54917265 189.23966609 H 6 5 4 1.102833778161 119.43464509 180.05148996 H 7 6 5 1.110458551835 110.90488780 144.23397657 H 7 6 5 1.115460943308 109.35903675 260.94015731 H 8 7 6 1.112286466566 107.58081935 63.84793368 H 9 8 7 1.108635254484 115.78917827 67.90810078 H 10 9 8 1.104331568150 120.53533740 357.19777208 H 10 9 8 1.102186395609 121.22365842 177.13808863 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.547832368510 0.00000000 0.00000000 C 2 1 0 2.855844509596 130.13236316 0.00000000 C 3 2 1 2.944464269237 108.78543820 119.89858622 C 4 3 2 2.844592824324 113.69778933 184.98513919 C 5 4 3 2.555148841850 122.99326595 10.91657074 C 6 5 4 2.859819311930 122.41474098 0.37967745 C 7 6 5 2.939645503721 111.73882395 21.51000209 C 8 7 6 2.850817827979 109.17548723 180.13639616 C 9 8 7 2.541091822077 125.29361024 251.03204534 H 1 2 3 2.080557961432 120.08622666 181.44083973 H 1 2 3 2.079591175562 123.35823319 1.77498498 H 2 1 3 2.090250413540 117.11802000 177.84004938 H 3 2 1 2.107474782732 106.44614301 233.03578183 H 4 3 2 2.102609551612 109.02893997 61.75289414 H 4 3 2 2.108721409442 109.12047510 307.82226396 H 5 4 3 2.085539263041 117.54917265 189.23966609 H 6 5 4 2.084053811962 119.43464509 180.05148996 H 7 6 5 2.098462546040 110.90488780 144.23397657 H 7 6 5 2.107915695937 109.35903675 260.94015731 H 8 7 6 2.101916804277 107.58081935 63.84793368 H 9 8 7 2.095017013384 115.78917827 67.90810078 H 10 9 8 2.086884224847 120.53533740 357.19777208 H 10 9 8 2.082830436235 121.22365842 177.13808863 ************************************************************ * 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 ... 4866 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12215 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 544 shell pairs la=2 lb=0: 535 shell pairs la=2 lb=1: 308 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.84 MB left = 4086.16 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= 508.557757623070 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.172e-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 ... 104534 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 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: 27.8 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: 12.8 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 -388.6013987617834573 0.00e+00 1.07e-03 7.58e-03 3.02e-02 0.700 0.1 2 -388.6043765394422280 -2.98e-03 1.01e-03 6.91e-03 2.38e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6066822855661940 -2.31e-03 7.91e-04 5.23e-03 1.75e-02 0.700 0.1 4 -388.6083207360419465 -1.64e-03 1.96e-03 1.26e-02 1.25e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6121581831539515 -3.84e-03 7.48e-05 3.94e-04 3.78e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6121604453907139 -2.26e-06 5.69e-05 2.89e-04 7.54e-05 0.1 7 -388.6121608933971174 -4.48e-07 3.01e-05 3.51e-04 6.39e-05 0.1 8 -388.6121608059937671 8.74e-08 2.21e-05 2.33e-04 1.14e-04 0.1 9 -388.6121609944738111 -1.88e-07 1.50e-05 1.00e-04 1.94e-05 0.1 10 -388.6121609783365329 1.61e-08 9.14e-06 6.35e-05 2.35e-05 0.1 11 -388.6121610175217711 -3.92e-08 3.58e-06 3.53e-05 5.01e-06 0.1 12 -388.6121610142141662 3.31e-09 2.32e-06 2.68e-05 1.17e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61216101879631 Eh -10574.67451 eV Components: Nuclear Repulsion : 508.55775762306951 Eh 13838.56012 eV Electronic Energy : -897.16991864186582 Eh -24413.23463 eV One Electron Energy: -1531.33472972798245 Eh -41669.73644 eV Two Electron Energy: 634.16481108611663 Eh 17256.50181 eV Virial components: Potential Energy : -772.38534759343429 Eh -21017.67383 eV Kinetic Energy : 383.77318657463803 Eh 10442.99932 eV Virial Ratio : 2.01260894354644 DFT components: N(Alpha) : 37.000010372346 electrons N(Beta) : 37.000010372346 electrons N(Total) : 74.000020744692 electrons E(X) : -56.289844193255 Eh E(C) : -2.427150114210 Eh E(XC) : -58.716994307465 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3076e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6825e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3151e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.7782e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1684e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8890e-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: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025185803 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.637346822142 ------------------------- -------------------- ************************************************************ * 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 : 0.000700153 0.000153147 0.000031019 2 C : 0.000591017 -0.000096882 0.000203035 3 C : 0.000168951 -0.000194251 0.000163084 4 C : 0.000167576 -0.000469355 -0.000086074 5 C : -0.000161378 -0.000485534 -0.000161902 6 C : -0.000453665 -0.000271018 -0.000105340 7 C : -0.000496045 0.000012618 0.000053724 8 C : -0.000181048 0.000135011 -0.000037198 9 C : -0.000187916 0.000550266 0.000098576 10 C : -0.000115109 0.000636094 -0.000144792 11 H : 0.000110430 0.000028739 0.000004095 12 H : 0.000163724 0.000042619 -0.000005422 13 H : 0.000124464 -0.000011781 0.000057870 14 H : 0.000044239 -0.000053961 0.000098988 15 H : 0.000049014 -0.000136951 0.000005511 16 H : 0.000052665 -0.000129511 -0.000077374 17 H : -0.000032345 -0.000115533 -0.000044380 18 H : -0.000111516 -0.000058632 -0.000028185 19 H : -0.000151607 0.000007614 -0.000019972 20 H : -0.000144775 0.000002308 0.000057853 21 H : -0.000051112 0.000056925 -0.000069235 22 H : -0.000051120 0.000148867 0.000079441 23 H : -0.000018920 0.000141803 -0.000066207 24 H : -0.000015677 0.000107398 -0.000007116 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 ... 0.0017919154 RMS gradient ... 0.0002111793 MAX gradient ... 0.0007001535 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002631994 0.002556337 0.000636202 2 C : -0.000057849 -0.004000376 0.002196795 3 C : 0.001222588 0.001834176 0.003071165 4 C : 0.000053049 -0.002476383 -0.000920869 5 C : 0.003065712 -0.004666175 0.000220302 6 C : -0.004366004 0.000095434 -0.001435981 7 C : -0.004202928 0.004438442 0.003565759 8 C : 0.000644696 -0.001598487 -0.001519672 9 C : -0.000979893 0.002392497 -0.003816794 10 C : 0.001354371 0.001450983 -0.000823298 11 H : -0.000479756 0.000328380 -0.000124182 12 H : 0.000980677 0.001048107 -0.000791496 13 H : 0.000086640 0.000557483 -0.000874565 14 H : 0.000251157 -0.001226166 -0.001428653 15 H : 0.000097183 0.000375346 0.000100941 16 H : 0.000229313 0.000046162 -0.000144304 17 H : -0.000448223 0.000116781 -0.000515206 18 H : 0.000432203 -0.000311959 -0.000504814 19 H : -0.000225445 0.000458322 0.000061024 20 H : 0.001328037 -0.001650651 0.000295499 21 H : -0.000694172 0.001092174 0.000857267 22 H : -0.000672531 0.000406860 0.000800818 23 H : -0.000074953 -0.001621284 -0.000495282 24 H : -0.000175865 0.000353996 0.001589344 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001050284 0.0001141348 -0.0002481026 Norm of the Cartesian gradient ... 0.0145812382 RMS gradient ... 0.0017184154 MAX gradient ... 0.0046661748 ------- TIMINGS ------- Total SCF gradient time .... 0.716 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.147 sec ( 20.5%) XC gradient .... 0.509 sec ( 71.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.637346822 Eh Current gradient norm .... 0.014581238 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 .... 0.938780422 Lowest eigenvalues of augmented Hessian: -0.002190862 0.012201110 0.015062719 0.017671563 0.019986975 Length of the computed step .... 0.366982583 The final length of the internal step .... 0.366982583 Converting the step to Cartesian space: Initial RMS(Int)= 0.0340734774 Transforming coordinates: Iter 0: RMS(Cart)= 0.1056887929 RMS(Int)= 0.0340221635 Iter 5: RMS(Cart)= 0.0000002233 RMS(Int)= 0.0000001589 done Storing new coordinates .... done The predicted energy change is .... -0.001242960 Previously predicted energy change .... -0.002752841 Actually observed energy change .... -0.003355840 Ratio of predicted to observed change .... 1.219046108 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0033558402 0.0000050000 NO RMS gradient 0.0013094487 0.0001000000 NO MAX gradient 0.0048418828 0.0003000000 NO RMS step 0.0340734774 0.0020000000 NO MAX step 0.1171911497 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0100 Max(Angles) 1.94 Max(Dihed) 6.71 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) 1.3483 0.004804 -0.0023 1.3459 2. B(C 2,C 1) 1.5112 0.003269 -0.0001 1.5111 3. B(C 3,C 2) 1.5581 0.003351 -0.0092 1.5490 4. B(C 4,C 3) 1.5053 0.001199 -0.0008 1.5045 5. B(C 5,C 4) 1.3521 0.004809 -0.0031 1.3490 6. B(C 6,C 5) 1.5134 0.004079 -0.0050 1.5084 7. B(C 7,C 2) 1.5562 0.004842 0.0026 1.5588 8. B(C 7,C 6) 1.5556 0.003526 -0.0100 1.5456 9. B(C 8,C 7) 1.5086 0.001840 -0.0014 1.5071 10. B(C 9,C 8) 1.3447 0.000083 -0.0012 1.3435 11. B(H 10,C 0) 1.1010 -0.000462 0.0000 1.1010 12. B(H 11,C 0) 1.1005 0.000747 -0.0005 1.0999 13. B(H 12,C 1) 1.1061 -0.000763 0.0007 1.1069 14. B(H 13,C 2) 1.1152 -0.001169 0.0013 1.1165 15. B(H 14,C 3) 1.1127 -0.000165 0.0007 1.1134 16. B(H 15,C 3) 1.1159 0.000246 0.0000 1.1159 17. B(H 16,C 4) 1.1036 0.000138 -0.0006 1.1030 18. B(H 17,C 5) 1.1028 -0.000178 0.0004 1.1032 19. B(H 18,C 6) 1.1105 0.000395 0.0007 1.1111 20. B(H 19,C 6) 1.1155 -0.000059 0.0013 1.1167 21. B(H 20,C 7) 1.1123 -0.000929 0.0009 1.1132 22. B(H 21,C 8) 1.1086 0.000894 -0.0008 1.1078 23. B(H 22,C 9) 1.1043 0.000617 -0.0001 1.1042 24. B(H 23,C 9) 1.1022 0.000963 -0.0005 1.1016 25. A(C 1,C 0,H 11) 123.36 0.001713 -1.04 122.31 26. A(H 10,C 0,H 11) 116.55 -0.001220 0.97 117.53 27. A(C 1,C 0,H 10) 120.09 -0.000493 0.07 120.15 28. A(C 0,C 1,H 12) 117.12 -0.002037 0.93 118.04 29. A(C 2,C 1,H 12) 112.72 -0.001048 0.04 112.75 30. A(C 0,C 1,C 2) 130.13 0.003097 -0.98 129.16 31. A(C 3,C 2,H 13) 105.40 -0.000714 1.08 106.48 32. A(C 1,C 2,C 3) 108.79 -0.000513 -0.19 108.59 33. A(C 1,C 2,H 13) 106.45 -0.000805 0.40 106.85 34. A(C 7,C 2,H 13) 106.70 0.000328 -0.18 106.52 35. A(C 3,C 2,C 7) 109.09 -0.000391 0.86 109.95 36. A(C 1,C 2,C 7) 119.50 0.001809 -1.59 117.91 37. A(C 2,C 3,C 4) 113.70 0.000863 0.44 114.13 38. A(C 2,C 3,H 15) 109.12 -0.000356 0.40 109.52 39. A(C 4,C 3,H 15) 109.72 0.000093 -0.25 109.48 40. A(C 4,C 3,H 14) 110.08 -0.000396 -0.46 109.62 41. A(C 2,C 3,H 14) 109.03 -0.000346 0.26 109.29 42. A(H 14,C 3,H 15) 104.80 0.000074 -0.49 104.31 43. A(C 5,C 4,H 16) 119.44 -0.000322 0.50 119.94 44. A(C 3,C 4,H 16) 117.55 0.000686 -0.10 117.45 45. A(C 3,C 4,C 5) 122.99 -0.000368 -0.40 122.59 46. A(C 4,C 5,H 17) 119.43 -0.000701 -0.04 119.39 47. A(C 4,C 5,C 6) 122.41 0.000203 0.34 122.76 48. A(C 6,C 5,H 17) 118.15 0.000497 -0.30 117.85 49. A(C 7,C 6,H 18) 109.69 0.000064 0.05 109.74 50. A(C 5,C 6,H 18) 110.90 -0.000052 -0.32 110.58 51. A(H 18,C 6,H 19) 106.13 0.000756 -1.94 104.19 52. A(C 5,C 6,C 7) 111.74 -0.000686 1.53 113.27 53. A(C 7,C 6,H 19) 108.84 -0.000085 0.64 109.48 54. A(C 5,C 6,H 19) 109.36 0.000077 -0.05 109.31 55. A(C 6,C 7,C 8) 109.18 -0.000678 -0.32 108.86 56. A(C 2,C 7,C 8) 116.16 0.001496 -1.60 114.56 57. A(C 2,C 7,C 6) 107.74 -0.000015 0.84 108.58 58. A(C 8,C 7,H 20) 107.43 -0.001734 0.87 108.30 59. A(C 6,C 7,H 20) 107.58 0.000335 1.02 108.60 60. A(C 2,C 7,H 20) 108.46 0.000555 -0.56 107.90 61. A(C 7,C 8,C 9) 125.29 -0.000006 0.31 125.60 62. A(C 9,C 8,H 21) 118.85 -0.000272 -0.14 118.70 63. A(C 7,C 8,H 21) 115.79 0.000276 -0.21 115.58 64. A(H 22,C 9,H 23) 118.24 0.002017 -1.56 116.68 65. A(C 8,C 9,H 23) 121.22 -0.000734 0.66 121.88 66. A(C 8,C 9,H 22) 120.54 -0.001283 0.90 121.43 67. D(C 2,C 1,C 0,H 10) -178.56 -0.000322 0.65 -177.91 68. D(C 2,C 1,C 0,H 11) 1.77 -0.000525 1.09 2.86 69. D(H 12,C 1,C 0,H 11) 179.62 -0.000129 0.30 179.91 70. D(H 12,C 1,C 0,H 10) -0.72 0.000074 -0.14 -0.85 71. D(C 3,C 2,C 1,H 12) -58.02 0.000683 -2.14 -60.16 72. D(C 3,C 2,C 1,C 0) 119.90 0.001044 -2.89 117.01 73. D(H 13,C 2,C 1,C 0) -126.96 -0.000419 -1.56 -128.53 74. D(C 7,C 2,C 1,H 12) 175.87 0.000216 -1.86 174.01 75. D(C 7,C 2,C 1,C 0) -6.22 0.000577 -2.62 -8.83 76. D(H 14,C 3,C 2,C 7) -166.32 0.000281 0.11 -166.21 77. D(H 14,C 3,C 2,C 1) 61.75 -0.001388 1.67 63.43 78. D(C 4,C 3,C 2,H 13) 71.16 -0.000049 0.71 71.87 79. D(C 4,C 3,C 2,C 7) -43.09 0.000112 0.02 -43.07 80. D(H 14,C 3,C 2,H 13) -52.07 0.000120 0.80 -51.27 81. D(C 4,C 3,C 2,C 1) -175.01 -0.001558 1.58 -173.43 82. D(H 16,C 4,C 3,H 14) -48.11 -0.000410 1.80 -46.31 83. D(H 16,C 4,C 3,C 2) -170.76 -0.000276 1.50 -169.26 84. D(C 5,C 4,C 3,H 15) -111.59 -0.000344 0.36 -111.23 85. D(C 5,C 4,C 3,H 14) 133.57 -0.000263 1.32 134.90 86. D(C 5,C 4,C 3,C 2) 10.92 -0.000129 1.02 11.94 87. D(H 17,C 5,C 4,H 16) 1.76 0.000018 -0.10 1.66 88. D(C 6,C 5,C 4,H 16) -177.91 0.000163 0.05 -177.86 89. D(H 17,C 5,C 4,C 3) -179.95 -0.000116 0.36 -179.59 90. D(C 6,C 5,C 4,C 3) 0.38 0.000029 0.51 0.89 91. D(H 19,C 6,C 5,C 4) -99.06 0.000911 -4.35 -103.41 92. D(H 18,C 6,C 5,H 17) -35.44 0.000119 -1.59 -37.03 93. D(H 18,C 6,C 5,C 4) 144.23 -0.000028 -1.74 142.49 94. D(C 7,C 6,C 5,H 17) -158.17 0.000561 -2.51 -160.67 95. D(C 7,C 6,C 5,C 4) 21.51 0.000414 -2.66 18.85 96. D(C 6,C 7,C 2,C 3) 63.97 0.000274 -2.67 61.30 97. D(C 6,C 7,C 2,C 1) -170.06 0.000689 -3.43 -173.50 98. D(C 8,C 7,C 6,H 19) -58.99 -0.002218 6.71 -52.28 99. D(C 8,C 7,C 6,H 18) 56.72 -0.001326 4.79 61.52 100. D(C 2,C 7,C 6,H 19) 67.98 -0.000809 5.08 73.05 101. D(C 2,C 7,C 6,H 18) -176.31 0.000083 3.16 -173.15 102. D(C 2,C 7,C 6,C 5) -52.90 -0.000413 3.83 -49.07 103. D(C 8,C 7,C 2,H 13) 73.33 0.001262 -5.07 68.27 104. D(C 8,C 7,C 6,C 5) -179.86 -0.001821 5.46 -174.40 105. D(C 8,C 7,C 2,C 3) -173.26 0.000413 -3.51 -176.77 106. D(C 8,C 7,C 2,C 1) -47.29 0.000828 -4.28 -51.56 107. D(C 6,C 7,C 2,H 13) -49.44 0.001123 -4.22 -53.67 108. D(H 21,C 8,C 7,C 6) 67.91 -0.000314 3.43 71.34 109. D(H 21,C 8,C 7,C 2) -54.11 -0.000827 3.73 -50.38 110. D(C 9,C 8,C 7,H 20) 7.42 -0.001174 5.51 12.93 111. D(C 9,C 8,C 7,C 6) -108.97 -0.000271 4.02 -104.95 112. D(C 9,C 8,C 7,C 2) 129.01 -0.000784 4.32 133.33 113. D(H 23,C 9,C 8,H 21) 0.35 -0.000037 0.29 0.64 114. D(H 23,C 9,C 8,C 7) 177.14 -0.000066 -0.31 176.83 115. D(H 22,C 9,C 8,H 21) -179.59 0.000067 0.03 -179.56 116. D(H 22,C 9,C 8,C 7) -2.80 0.000039 -0.57 -3.37 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.081 %) Internal coordinates : 0.000 s ( 1.374 %) B/P matrices and projection : 0.002 s (35.248 %) Hessian update/contruction : 0.000 s ( 6.306 %) Making the step : 0.001 s (21.284 %) Converting the step to Cartesian: 0.000 s ( 2.410 %) Storing new data : 0.000 s ( 0.541 %) Checking convergence : 0.000 s ( 0.631 %) Final printing : 0.001 s (31.126 %) Total time : 0.004 s Time for energy+gradient : 5.150 s Time for complete geometry iter : 5.781 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.635658 0.852241 -0.087960 C 1.989568 -0.201872 0.443954 C 0.533437 -0.587826 0.324608 C 0.441260 -1.954725 -0.398107 C -0.963817 -2.384395 -0.722692 C -2.019110 -1.549287 -0.625978 C -1.881586 -0.108063 -0.202649 C -0.439977 0.430792 -0.341973 C -0.380841 1.823191 0.231800 C -0.316449 2.960608 -0.480362 H 3.718793 0.973255 0.068077 H 2.117335 1.624080 -0.675743 H 2.581380 -0.937391 1.021785 H 0.157025 -0.752532 1.362782 H 0.936910 -2.734007 0.223674 H 1.046671 -1.923157 -1.334995 H -1.111426 -3.420692 -1.070474 H -3.028530 -1.920876 -0.871180 H -2.581470 0.536521 -0.776491 H -2.217774 -0.001363 0.856908 H -0.185795 0.488118 -1.424260 H -0.457386 1.889692 1.334969 H -0.246633 2.946893 -1.582263 H -0.327242 3.950797 0.002365 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.980672 1.610502 -0.166220 1 C 6.0000 0 12.011 3.759738 -0.381484 0.838951 2 C 6.0000 0 12.011 1.008049 -1.110830 0.613420 3 C 6.0000 0 12.011 0.833861 -3.693894 -0.752312 4 C 6.0000 0 12.011 -1.821350 -4.505853 -1.365690 5 C 6.0000 0 12.011 -3.815566 -2.927728 -1.182927 6 C 6.0000 0 12.011 -3.555683 -0.204209 -0.382950 7 C 6.0000 0 12.011 -0.831437 0.814079 -0.646236 8 C 6.0000 0 12.011 -0.719685 3.445332 0.438038 9 C 6.0000 0 12.011 -0.598001 5.594738 -0.907752 10 H 1.0000 0 1.008 7.027500 1.839185 0.128646 11 H 1.0000 0 1.008 4.001183 3.069067 -1.276970 12 H 1.0000 0 1.008 4.878102 -1.771412 1.930894 13 H 1.0000 0 1.008 0.296735 -1.422079 2.575285 14 H 1.0000 0 1.008 1.770504 -5.166525 0.422683 15 H 1.0000 0 1.008 1.977922 -3.634240 -2.522776 16 H 1.0000 0 1.008 -2.100292 -6.464172 -2.022902 17 H 1.0000 0 1.008 -5.723093 -3.629930 -1.646292 18 H 1.0000 0 1.008 -4.878272 1.013877 -1.467355 19 H 1.0000 0 1.008 -4.190985 -0.002575 1.619321 20 H 1.0000 0 1.008 -0.351102 0.922409 -2.691462 21 H 1.0000 0 1.008 -0.864333 3.571000 2.522727 22 H 1.0000 0 1.008 -0.466069 5.568820 -2.990044 23 H 1.0000 0 1.008 -0.618397 7.465923 0.004469 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.345926934286 0.00000000 0.00000000 C 2 1 0 1.511132197095 129.15206560 0.00000000 C 3 2 1 1.548943147397 108.63766732 116.99463094 C 4 3 2 1.504730969185 114.09192648 186.59230498 C 5 4 3 1.349223271784 122.55758741 11.94058927 C 6 5 4 1.508392251590 122.69722990 0.85461075 C 7 6 5 1.545319572282 113.13658286 18.80470745 C 8 7 6 1.507145367614 108.93124804 185.60648475 C 9 8 7 1.343516496329 125.60697912 255.01740817 H 1 2 3 1.100987080996 120.15383415 182.09796528 H 1 2 3 1.099947178048 122.31335343 2.86616392 H 2 1 3 1.106851005766 118.04012819 177.04219942 H 3 2 1 1.116521091059 106.80403614 231.48261544 H 4 3 2 1.113356148848 109.30574470 63.43179215 H 4 3 2 1.115920892566 109.54094312 309.71490797 H 5 4 3 1.103019953840 117.46760387 190.70501493 H 6 5 4 1.103236468111 119.42147157 180.36755287 H 7 6 5 1.111134666125 110.60429458 142.46098881 H 7 6 5 1.116721415680 109.27659226 256.58587723 H 8 7 6 1.113211340784 108.57947465 67.89345233 H 9 8 7 1.107819958116 115.58507971 71.30849104 H 10 9 8 1.104196320946 121.43198662 356.62921797 H 10 9 8 1.101642216190 121.88427338 176.82768433 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.543433302068 0.00000000 0.00000000 C 2 1 0 2.855626004660 129.15206560 0.00000000 C 3 2 1 2.927078345594 108.63766732 116.99463094 C 4 3 2 2.843529436990 114.09192648 186.59230498 C 5 4 3 2.549662477185 122.55758741 11.94058927 C 6 5 4 2.850448258035 122.69722990 0.85461075 C 7 6 5 2.920230781001 113.13658286 18.80470745 C 8 7 6 2.848091988798 108.93124804 185.60648475 C 9 8 7 2.538878234468 125.60697912 255.01740817 H 1 2 3 2.080564060068 120.15383415 182.09796528 H 1 2 3 2.078598928290 122.31335343 2.86616392 H 2 1 3 2.091645271954 118.04012819 177.04219942 H 3 2 1 2.109919084848 106.80403614 231.48261544 H 4 3 2 2.103938210841 109.30574470 63.43179215 H 4 3 2 2.108784874071 109.54094312 309.71490797 H 5 4 3 2.084405633008 117.46760387 190.70501493 H 6 5 4 2.084814785684 119.42147157 180.36755287 H 7 6 5 2.099740216883 110.60429458 142.46098881 H 7 6 5 2.110297643521 109.27659226 256.58587723 H 8 7 6 2.103664563256 108.57947465 67.89345233 H 9 8 7 2.093476326531 115.58507971 71.30849104 H 10 9 8 2.086628644671 121.43198662 356.62921797 H 10 9 8 2.081802086166 121.88427338 176.82768433 ************************************************************ * 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 ... 4866 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12238 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 308 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.84 MB left = 4086.16 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= 509.547056516319 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.869e-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 ... 104501 Total number of batches ... 1644 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6042758651074678 0.00e+00 9.85e-04 6.61e-03 2.89e-02 0.700 0.1 2 -388.6068366350520478 -2.56e-03 9.32e-04 6.02e-03 2.27e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6088227326800393 -1.99e-03 7.34e-04 4.76e-03 1.67e-02 0.700 0.1 4 -388.6102351738542779 -1.41e-03 1.82e-03 1.17e-02 1.20e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6135425098396468 -3.31e-03 6.96e-05 3.39e-04 3.58e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6135445882900399 -2.08e-06 5.63e-05 2.77e-04 8.43e-05 0.1 7 -388.6135450227042725 -4.34e-07 2.76e-05 2.66e-04 5.60e-05 0.1 8 -388.6135449825606543 4.01e-08 1.94e-05 2.00e-04 9.12e-05 0.1 9 -388.6135451077136054 -1.25e-07 1.46e-05 1.05e-04 2.71e-05 0.1 10 -388.6135451023291694 5.38e-09 8.92e-06 6.20e-05 1.80e-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 : -388.61354513659950 Eh -10574.71217 eV Components: Nuclear Repulsion : 509.54705651631895 Eh 13865.48032 eV Electronic Energy : -898.16060165291844 Eh -24440.19249 eV One Electron Energy: -1533.30886549343086 Eh -41723.45541 eV Two Electron Energy: 635.14826384051241 Eh 17283.26292 eV Virial components: Potential Energy : -772.42924499360663 Eh -21018.86833 eV Kinetic Energy : 383.81569985700713 Eh 10444.15616 eV Virial Ratio : 2.01250038828891 DFT components: N(Alpha) : 37.000018879670 electrons N(Beta) : 37.000018879670 electrons N(Total) : 74.000037759341 electrons E(X) : -56.300363350768 Eh E(C) : -2.428149456049 Eh E(XC) : -58.728512806817 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3844e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.2050e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.9190e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5809e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7963e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6892e-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: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025278594 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.638823730493 ------------------------- -------------------- ************************************************************ * 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 : 0.000697793 0.000151371 -0.000005952 2 C : 0.000587752 -0.000091945 0.000195224 3 C : 0.000170680 -0.000187636 0.000167642 4 C : 0.000163457 -0.000477353 -0.000067624 5 C : -0.000164935 -0.000494723 -0.000150405 6 C : -0.000456692 -0.000273246 -0.000114064 7 C : -0.000501400 0.000015706 0.000020793 8 C : -0.000169006 0.000140154 -0.000041789 9 C : -0.000183893 0.000540760 0.000118845 10 C : -0.000120457 0.000644649 -0.000113167 11 H : 0.000113797 0.000029191 -0.000000247 12 H : 0.000165532 0.000042513 -0.000014243 13 H : 0.000125756 -0.000011873 0.000059123 14 H : 0.000044317 -0.000051520 0.000102835 15 H : 0.000046667 -0.000138260 0.000011554 16 H : 0.000051493 -0.000132669 -0.000071470 17 H : -0.000032394 -0.000116218 -0.000040245 18 H : -0.000110723 -0.000058200 -0.000028883 19 H : -0.000150910 0.000007080 -0.000032898 20 H : -0.000146608 0.000003554 0.000049485 21 H : -0.000044691 0.000059211 -0.000070623 22 H : -0.000049988 0.000146564 0.000086082 23 H : -0.000019908 0.000144451 -0.000058459 24 H : -0.000015638 0.000108439 -0.000001516 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 ... 0.0017925713 RMS gradient ... 0.0002112566 MAX gradient ... 0.0006977929 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001950743 0.002262647 -0.000110759 2 C : 0.001013864 -0.000837798 0.000658572 3 C : 0.001744791 -0.002748615 0.001986859 4 C : -0.000232616 0.002325619 0.000298223 5 C : 0.000691214 -0.004228662 -0.000180020 6 C : -0.001852594 0.000657340 -0.000047047 7 C : 0.002505277 0.002825746 0.001080986 8 C : -0.004517841 0.000646128 -0.002130646 9 C : -0.000074271 0.000944641 -0.002424833 10 C : 0.000589289 -0.000982101 0.001098514 11 H : -0.000201891 -0.000506538 0.000431652 12 H : -0.000511282 0.000026150 -0.000327189 13 H : -0.000468854 -0.000386088 -0.000397413 14 H : 0.000161374 -0.000159778 -0.000319777 15 H : 0.000019128 -0.000246434 -0.000159045 16 H : 0.000152269 -0.000823384 -0.000137390 17 H : 0.000078574 0.000217679 -0.000372402 18 H : 0.000325413 -0.000491881 -0.000462456 19 H : -0.000954353 0.000264554 0.001252068 20 H : -0.000724989 -0.000530276 -0.000040040 21 H : 0.000839541 0.000456221 0.000497914 22 H : -0.000551165 0.000418279 0.000329746 23 H : 0.000057913 0.000372953 -0.000292737 24 H : -0.000039534 0.000523596 -0.000232780 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000975218 -0.0002647689 -0.0003996998 Norm of the Cartesian gradient ... 0.0105975651 RMS gradient ... 0.0012489350 MAX gradient ... 0.0045178412 ------- TIMINGS ------- Total SCF gradient time .... 0.736 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 6.0%) RI-J Coulomb gradient .... 0.145 sec ( 19.7%) XC gradient .... 0.512 sec ( 69.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.638823730 Eh Current gradient norm .... 0.010597565 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.967255059 Lowest eigenvalues of augmented Hessian: -0.000777727 0.008303642 0.015060324 0.017335779 0.020220288 Length of the computed step .... 0.262398552 The final length of the internal step .... 0.262398552 Converting the step to Cartesian space: Initial RMS(Int)= 0.0243630939 Transforming coordinates: Iter 0: RMS(Cart)= 0.0720614797 RMS(Int)= 0.5836292687 Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000124 done Storing new coordinates .... done The predicted energy change is .... -0.000415638 Previously predicted energy change .... -0.001242960 Actually observed energy change .... -0.001476908 Ratio of predicted to observed change .... 1.188219177 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0014769084 0.0000050000 NO RMS gradient 0.0007773706 0.0001000000 NO MAX gradient 0.0045426715 0.0003000000 NO RMS step 0.0243630939 0.0020000000 NO MAX step 0.0745401316 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0049 Max(Angles) 1.02 Max(Dihed) 4.27 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) 1.3459 0.002005 -0.0023 1.3437 2. B(C 2,C 1) 1.5111 0.001883 -0.0023 1.5089 3. B(C 3,C 2) 1.5489 0.000402 -0.0037 1.5453 4. B(C 4,C 3) 1.5047 0.000716 -0.0018 1.5029 5. B(C 5,C 4) 1.3492 0.002329 -0.0030 1.3462 6. B(C 6,C 5) 1.5084 0.002466 -0.0049 1.5035 7. B(C 7,C 2) 1.5587 0.004543 -0.0048 1.5539 8. B(C 7,C 6) 1.5453 -0.000235 -0.0016 1.5437 9. B(C 8,C 7) 1.5071 0.000597 -0.0012 1.5060 10. B(C 9,C 8) 1.3435 -0.000349 -0.0001 1.3434 11. B(H 10,C 0) 1.1010 -0.000194 0.0003 1.1013 12. B(H 11,C 0) 1.0999 0.000440 -0.0010 1.0990 13. B(H 12,C 1) 1.1069 -0.000205 0.0005 1.1074 14. B(H 13,C 2) 1.1165 -0.000330 0.0009 1.1174 15. B(H 14,C 3) 1.1134 0.000093 0.0000 1.1134 16. B(H 15,C 3) 1.1159 0.000176 -0.0003 1.1156 17. B(H 16,C 4) 1.1030 -0.000097 -0.0000 1.1030 18. B(H 17,C 5) 1.1032 -0.000030 0.0002 1.1034 19. B(H 18,C 6) 1.1111 0.000105 0.0001 1.1113 20. B(H 19,C 6) 1.1167 0.000132 0.0002 1.1169 21. B(H 20,C 7) 1.1132 -0.000270 0.0007 1.1140 22. B(H 21,C 8) 1.1078 0.000392 -0.0009 1.1069 23. B(H 22,C 9) 1.1042 0.000291 -0.0005 1.1037 24. B(H 23,C 9) 1.1016 0.000369 -0.0007 1.1009 25. A(C 1,C 0,H 11) 122.31 -0.000089 -0.32 121.99 26. A(H 10,C 0,H 11) 117.53 0.000719 0.15 117.68 27. A(C 1,C 0,H 10) 120.15 -0.000630 0.17 120.32 28. A(C 0,C 1,H 12) 118.04 -0.000217 0.32 118.36 29. A(C 2,C 1,H 12) 112.75 -0.001341 0.28 113.03 30. A(C 0,C 1,C 2) 129.15 0.001564 -0.61 128.54 31. A(C 3,C 2,H 13) 106.48 -0.000050 0.48 106.95 32. A(C 1,C 2,C 3) 108.64 -0.000120 -0.19 108.45 33. A(C 1,C 2,H 13) 106.80 -0.000518 0.27 107.08 34. A(C 7,C 2,H 13) 106.47 0.000126 -0.08 106.39 35. A(C 3,C 2,C 7) 109.88 -0.000367 0.59 110.47 36. A(C 1,C 2,C 7) 117.95 0.000854 -0.93 117.02 37. A(C 2,C 3,C 4) 114.09 0.001104 -0.06 114.03 38. A(C 2,C 3,H 15) 109.54 0.000445 -0.08 109.46 39. A(C 4,C 3,H 15) 109.49 -0.000346 -0.01 109.47 40. A(C 4,C 3,H 14) 109.65 -0.000706 -0.00 109.65 41. A(C 2,C 3,H 14) 109.31 -0.000195 0.09 109.40 42. A(H 14,C 3,H 15) 104.31 -0.000442 0.03 104.34 43. A(C 5,C 4,H 16) 119.96 0.000577 0.06 120.03 44. A(C 3,C 4,H 16) 117.47 0.000563 -0.15 117.32 45. A(C 3,C 4,C 5) 122.56 -0.001145 0.10 122.65 46. A(C 4,C 5,H 17) 119.42 -0.000973 0.12 119.54 47. A(C 4,C 5,C 6) 122.70 0.000568 0.15 122.85 48. A(C 6,C 5,H 17) 117.88 0.000406 -0.27 117.61 49. A(C 7,C 6,H 18) 109.80 0.000317 -0.26 109.54 50. A(C 5,C 6,H 18) 110.60 -0.000086 -0.28 110.33 51. A(H 18,C 6,H 19) 104.18 -0.000697 -0.44 103.74 52. A(C 5,C 6,C 7) 113.14 -0.000111 0.76 113.89 53. A(C 7,C 6,H 19) 109.46 0.000949 -0.07 109.38 54. A(C 5,C 6,H 19) 109.28 -0.000407 0.15 109.42 55. A(C 6,C 7,C 8) 108.93 -0.000224 -0.27 108.66 56. A(C 2,C 7,C 8) 114.61 0.000921 -1.02 113.59 57. A(C 2,C 7,C 6) 108.43 -0.000349 0.65 109.09 58. A(C 8,C 7,H 20) 108.28 -0.000973 0.58 108.85 59. A(C 6,C 7,H 20) 108.58 0.001274 0.00 108.58 60. A(C 2,C 7,H 20) 107.87 -0.000591 0.07 107.93 61. A(C 7,C 8,C 9) 125.61 0.000428 0.04 125.64 62. A(C 9,C 8,H 21) 118.71 -0.000578 0.06 118.77 63. A(C 7,C 8,H 21) 115.59 0.000155 -0.11 115.47 64. A(H 22,C 9,H 23) 116.68 -0.000564 -0.39 116.29 65. A(C 8,C 9,H 23) 121.88 0.000343 0.15 122.03 66. A(C 8,C 9,H 22) 121.43 0.000221 0.25 121.68 67. D(C 2,C 1,C 0,H 10) -177.90 -0.000180 0.50 -177.40 68. D(C 2,C 1,C 0,H 11) 2.87 -0.000215 0.67 3.53 69. D(H 12,C 1,C 0,H 11) 179.91 -0.000085 0.18 180.09 70. D(H 12,C 1,C 0,H 10) -0.86 -0.000051 0.02 -0.84 71. D(C 3,C 2,C 1,H 12) -60.17 0.000377 -2.02 -62.20 72. D(C 3,C 2,C 1,C 0) 116.99 0.000523 -2.48 114.51 73. D(H 13,C 2,C 1,C 0) -128.52 0.000144 -1.87 -130.39 74. D(C 7,C 2,C 1,H 12) 174.01 0.000311 -1.92 172.09 75. D(C 7,C 2,C 1,C 0) -8.82 0.000457 -2.38 -11.20 76. D(H 14,C 3,C 2,C 7) -166.19 0.000215 -0.11 -166.29 77. D(H 14,C 3,C 2,C 1) 63.43 -0.000529 0.80 64.24 78. D(C 4,C 3,C 2,H 13) 71.89 -0.000131 0.35 72.24 79. D(C 4,C 3,C 2,C 7) -43.03 -0.000071 -0.08 -43.11 80. D(H 14,C 3,C 2,H 13) -51.27 0.000155 0.33 -50.94 81. D(C 4,C 3,C 2,C 1) -173.41 -0.000815 0.83 -172.58 82. D(H 16,C 4,C 3,H 14) -46.32 -0.000025 1.34 -44.99 83. D(H 16,C 4,C 3,C 2) -169.29 -0.000020 1.28 -168.02 84. D(C 5,C 4,C 3,H 15) -111.21 -0.000894 0.86 -110.36 85. D(C 5,C 4,C 3,H 14) 134.91 0.000208 0.77 135.69 86. D(C 5,C 4,C 3,C 2) 11.94 0.000213 0.71 12.65 87. D(H 17,C 5,C 4,H 16) 1.63 0.000385 -0.23 1.40 88. D(C 6,C 5,C 4,H 16) -177.88 0.000348 -0.27 -178.15 89. D(H 17,C 5,C 4,C 3) -179.63 0.000146 0.33 -179.30 90. D(C 6,C 5,C 4,C 3) 0.85 0.000109 0.29 1.15 91. D(H 19,C 6,C 5,C 4) -103.41 -0.000367 -2.51 -105.92 92. D(H 18,C 6,C 5,H 17) -37.06 0.000720 -2.00 -39.06 93. D(H 18,C 6,C 5,C 4) 142.46 0.000749 -1.96 140.50 94. D(C 7,C 6,C 5,H 17) -160.72 0.000451 -2.04 -162.75 95. D(C 7,C 6,C 5,C 4) 18.80 0.000481 -2.00 16.81 96. D(C 6,C 7,C 2,C 3) 61.28 0.000149 -1.64 59.65 97. D(C 6,C 7,C 2,C 1) -173.51 0.000347 -2.12 -175.63 98. D(C 8,C 7,C 6,H 19) -52.27 -0.000837 4.27 -48.00 99. D(C 8,C 7,C 6,H 18) 61.51 -0.000976 3.56 65.07 100. D(C 2,C 7,C 6,H 19) 73.06 -0.000069 3.27 76.33 101. D(C 2,C 7,C 6,H 18) -173.15 -0.000207 2.56 -170.60 102. D(C 2,C 7,C 6,C 5) -49.06 -0.000159 2.60 -46.46 103. D(C 8,C 7,C 2,H 13) 68.29 0.000396 -2.97 65.32 104. D(C 8,C 7,C 6,C 5) -174.39 -0.000928 3.60 -170.79 105. D(C 8,C 7,C 2,C 3) -176.79 0.000224 -2.17 -178.96 106. D(C 8,C 7,C 2,C 1) -51.59 0.000421 -2.65 -54.24 107. D(C 6,C 7,C 2,H 13) -53.64 0.000321 -2.44 -56.08 108. D(H 21,C 8,C 7,C 6) 71.31 -0.000595 3.46 74.76 109. D(H 21,C 8,C 7,C 2) -50.34 -0.000606 3.52 -46.82 110. D(C 9,C 8,C 7,H 20) 12.92 0.000186 3.78 16.70 111. D(C 9,C 8,C 7,C 6) -104.98 -0.000664 3.58 -101.40 112. D(C 9,C 8,C 7,C 2) 133.37 -0.000675 3.64 137.01 113. D(H 23,C 9,C 8,H 21) 0.64 -0.000110 0.13 0.77 114. D(H 23,C 9,C 8,C 7) 176.83 -0.000013 0.00 176.83 115. D(H 22,C 9,C 8,H 21) -179.56 -0.000071 -0.00 -179.56 116. D(H 22,C 9,C 8,C 7) -3.37 0.000026 -0.13 -3.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.958 %) Internal coordinates : 0.000 s ( 1.365 %) B/P matrices and projection : 0.003 s (70.395 %) Hessian update/contruction : 0.000 s ( 4.910 %) Making the step : 0.001 s (14.242 %) Converting the step to Cartesian: 0.000 s ( 1.569 %) Storing new data : 0.000 s ( 0.448 %) Checking convergence : 0.000 s ( 0.428 %) Final printing : 0.000 s ( 5.685 %) Total time : 0.005 s Time for energy+gradient : 5.011 s Time for complete geometry iter : 5.630 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.628286 0.823191 -0.151359 C 1.987899 -0.199392 0.439942 C 0.533411 -0.586149 0.332277 C 0.442680 -1.960441 -0.368564 C -0.960169 -2.386645 -0.699734 C -2.008078 -1.543542 -0.640212 C -1.867478 -0.095357 -0.261786 C -0.420208 0.433943 -0.349116 C -0.370909 1.808796 0.263551 C -0.349614 2.968017 -0.415090 H 3.712349 0.956534 -0.010168 H 2.100215 1.559096 -0.773720 H 2.579291 -0.904872 1.055476 H 0.153169 -0.725726 1.373731 H 0.928606 -2.733320 0.268716 H 1.056448 -1.944232 -1.300018 H -1.110896 -3.433663 -1.012257 H -3.018863 -1.913271 -0.883352 H -2.533177 0.535119 -0.889672 H -2.256410 0.057864 0.773914 H -0.133262 0.507673 -1.422946 H -0.418075 1.839365 1.369043 H -0.310190 2.993469 -1.517792 H -0.365025 3.943545 0.094931 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.966741 1.555605 -0.286027 1 C 6.0000 0 12.011 3.756584 -0.376797 0.831370 2 C 6.0000 0 12.011 1.008000 -1.107662 0.627912 3 C 6.0000 0 12.011 0.836543 -3.704696 -0.696485 4 C 6.0000 0 12.011 -1.814457 -4.510106 -1.322306 5 C 6.0000 0 12.011 -3.794717 -2.916873 -1.209826 6 C 6.0000 0 12.011 -3.529022 -0.180198 -0.494703 7 C 6.0000 0 12.011 -0.794077 0.820034 -0.659734 8 C 6.0000 0 12.011 -0.700917 3.418129 0.498040 9 C 6.0000 0 12.011 -0.660674 5.608739 -0.784407 10 H 1.0000 0 1.008 7.015322 1.807587 -0.019215 11 H 1.0000 0 1.008 3.968832 2.946264 -1.462119 12 H 1.0000 0 1.008 4.874154 -1.709960 1.994561 13 H 1.0000 0 1.008 0.289448 -1.371423 2.595976 14 H 1.0000 0 1.008 1.754811 -5.165226 0.507799 15 H 1.0000 0 1.008 1.996397 -3.674066 -2.456678 16 H 1.0000 0 1.008 -2.099289 -6.488682 -1.912888 17 H 1.0000 0 1.008 -5.704825 -3.615558 -1.669292 18 H 1.0000 0 1.008 -4.787011 1.011229 -1.681236 19 H 1.0000 0 1.008 -4.263996 0.109346 1.462486 20 H 1.0000 0 1.008 -0.251829 0.959362 -2.688979 21 H 1.0000 0 1.008 -0.790047 3.475896 2.587116 22 H 1.0000 0 1.008 -0.586174 5.656837 -2.868211 23 H 1.0000 0 1.008 -0.689796 7.452219 0.179393 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343654904388 0.00000000 0.00000000 C 2 1 0 1.508876489832 128.54234981 0.00000000 C 3 2 1 1.545343559430 108.47592623 114.50973729 C 4 3 2 1.503099762398 114.00914514 187.43121875 C 5 4 3 1.346283110823 122.62542032 12.65836207 C 6 5 4 1.503401738318 122.79118827 1.13300438 C 7 6 5 1.543494976892 113.81453879 16.79445929 C 8 7 6 1.505992055955 108.70757928 189.21142174 C 9 8 7 1.343428819013 125.64453387 258.57753637 H 1 2 3 1.101320643562 120.32198722 182.59916608 H 1 2 3 1.098975553515 121.99335117 3.53123502 H 2 1 3 1.107397547486 118.35394314 176.56160883 H 3 2 1 1.117449124635 107.06912653 229.61139370 H 4 3 2 1.113369443543 109.39804582 64.23468678 H 4 3 2 1.115607552886 109.47728501 310.45159380 H 5 4 3 1.103011380222 117.33020732 191.96620107 H 6 5 4 1.103404820224 119.56768307 180.68652445 H 7 6 5 1.111259006135 110.38140393 140.49236761 H 7 6 5 1.116878964728 109.45089078 254.06550056 H 8 7 6 1.113950037742 108.58872964 70.91581427 H 9 8 7 1.106919091343 115.47467076 74.74787506 H 10 9 8 1.103699401213 121.67936239 356.49789522 H 10 9 8 1.100915074656 122.02973954 176.82827133 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539139787794 0.00000000 0.00000000 C 2 1 0 2.851363335696 128.54234981 0.00000000 C 3 2 1 2.920276110142 108.47592623 114.50973729 C 4 3 2 2.840446902895 114.00914514 187.43121875 C 5 4 3 2.544106378180 122.62542032 12.65836207 C 6 5 4 2.841017554682 122.79118827 1.13300438 C 7 6 5 2.916782795410 113.81453879 16.79445929 C 8 7 6 2.845912545616 108.70757928 189.21142174 C 9 8 7 2.538712548353 125.64453387 258.57753637 H 1 2 3 2.081194401965 120.32198722 182.59916608 H 1 2 3 2.076762824019 121.99335117 3.53123502 H 2 1 3 2.092678086124 118.35394314 176.56160883 H 3 2 1 2.111672814149 107.06912653 229.61139370 H 4 3 2 2.103963334173 109.39804582 64.23468678 H 4 3 2 2.108192747888 109.47728501 310.45159380 H 5 4 3 2.084389431219 117.33020732 191.96620107 H 6 5 4 2.085132925072 119.56768307 180.68652445 H 7 6 5 2.099975185448 110.38140393 140.49236761 H 7 6 5 2.110595368073 109.45089078 254.06550056 H 8 7 6 2.105060498204 108.58872964 70.91581427 H 9 8 7 2.091773935047 115.47467076 74.74787506 H 10 9 8 2.085689602466 121.67936239 356.49789522 H 10 9 8 2.080427987805 122.02973954 176.82827133 ************************************************************ * 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 ... 4871 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12258 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 544 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.443118691613 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.641e-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 ... 0.001 sec Total time needed ... 0.005 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 ... 104496 Total number of batches ... 1644 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6092763018826872 0.00e+00 7.12e-04 5.22e-03 2.22e-02 0.700 0.1 2 -388.6105683491609852 -1.29e-03 6.80e-04 5.12e-03 1.75e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6115786258679918 -1.01e-03 5.38e-04 4.07e-03 1.29e-02 0.700 0.1 4 -388.6122988048174420 -7.20e-04 1.34e-03 1.01e-02 9.22e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6139858636458939 -1.69e-03 5.21e-05 2.41e-04 2.81e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6139871580497811 -1.29e-06 4.41e-05 2.13e-04 6.13e-05 0.1 7 -388.6139874201717248 -2.62e-07 2.31e-05 2.22e-04 5.22e-05 0.1 8 -388.6139874048061529 1.54e-08 1.66e-05 1.60e-04 7.02e-05 0.1 9 -388.6139874856315828 -8.08e-08 1.24e-05 8.45e-05 2.36e-05 0.1 10 -388.6139874864663852 -8.35e-10 7.68e-06 4.21e-05 1.55e-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 : -388.61398750970091 Eh -10574.72421 eV Components: Nuclear Repulsion : 510.44311869161345 Eh 13889.86341 eV Electronic Energy : -899.05710620131435 Eh -24464.58762 eV One Electron Energy: -1535.09419057210994 Eh -41772.03657 eV Two Electron Energy: 636.03708437079558 Eh 17307.44896 eV Virial components: Potential Energy : -772.47391428886590 Eh -21020.08385 eV Kinetic Energy : 383.85992677916505 Eh 10445.35964 eV Virial Ratio : 2.01238488416966 DFT components: N(Alpha) : 37.000026163453 electrons N(Beta) : 37.000026163453 electrons N(Total) : 74.000052326906 electrons E(X) : -56.310870095898 Eh E(C) : -2.429114785509 Eh E(XC) : -58.739984881407 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3480e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2064e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6839e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8059e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5491e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5316e-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: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025351207 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639338716216 ------------------------- -------------------- ************************************************************ * 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 : 0.000695700 0.000149663 -0.000030483 2 C : 0.000584851 -0.000087661 0.000191474 3 C : 0.000171421 -0.000182978 0.000170961 4 C : 0.000160677 -0.000482460 -0.000056452 5 C : -0.000168411 -0.000500183 -0.000143050 6 C : -0.000459369 -0.000275296 -0.000120149 7 C : -0.000503730 0.000017270 -0.000001621 8 C : -0.000160025 0.000143138 -0.000044581 9 C : -0.000181020 0.000536089 0.000133208 10 C : -0.000126454 0.000650063 -0.000091917 11 H : 0.000115609 0.000029619 -0.000003194 12 H : 0.000169266 0.000042053 -0.000021218 13 H : 0.000126932 -0.000011839 0.000060640 14 H : 0.000043964 -0.000049843 0.000104715 15 H : 0.000045247 -0.000139416 0.000015133 16 H : 0.000050766 -0.000134708 -0.000067664 17 H : -0.000032761 -0.000116918 -0.000037530 18 H : -0.000110494 -0.000057924 -0.000029207 19 H : -0.000150151 0.000006415 -0.000041528 20 H : -0.000147860 0.000003966 0.000043652 21 H : -0.000039820 0.000060444 -0.000070528 22 H : -0.000048498 0.000145340 0.000090442 23 H : -0.000020427 0.000146502 -0.000053051 24 H : -0.000015413 0.000108665 0.000001947 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 ... 0.0017948885 RMS gradient ... 0.0002115296 MAX gradient ... 0.0006957005 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000269904 0.000964886 -0.000214610 2 C : 0.000623766 0.001084003 -0.001073149 3 C : 0.001489951 -0.002987333 0.000784145 4 C : -0.000285871 0.003143536 0.000428754 5 C : -0.000826856 -0.001133174 -0.000068028 6 C : 0.000330744 0.000533475 0.000332076 7 C : 0.003856620 0.000432994 0.000102740 8 C : -0.004065900 0.001145470 -0.001387562 9 C : -0.000078383 -0.000598975 -0.000775605 10 C : 0.000210252 -0.001128113 0.001068264 11 H : 0.000126056 -0.000652219 0.000582729 12 H : -0.000588387 -0.000815854 0.000320296 13 H : -0.000452857 -0.000713683 0.000021946 14 H : 0.000013143 0.000406244 0.000325732 15 H : 0.000021359 -0.000325227 -0.000053427 16 H : 0.000010172 -0.000765759 -0.000037229 17 H : 0.000256336 0.000175338 -0.000137502 18 H : 0.000166965 -0.000324588 -0.000317948 19 H : -0.000946229 -0.000046720 0.001147280 20 H : -0.000733992 0.000087963 -0.000225050 21 H : 0.000993900 0.000075717 0.000050971 22 H : -0.000408793 0.000325652 -0.000127702 23 H : -0.000041701 0.000878170 0.000085353 24 H : 0.000059800 0.000238197 -0.000832475 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000359972 -0.0001040499 -0.0004364624 Norm of the Cartesian gradient ... 0.0087161904 RMS gradient ... 0.0010272129 MAX gradient ... 0.0040659000 ------- TIMINGS ------- Total SCF gradient time .... 0.795 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.034 sec ( 4.3%) RI-J Coulomb gradient .... 0.158 sec ( 19.9%) XC gradient .... 0.568 sec ( 71.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639338716 Eh Current gradient norm .... 0.008716190 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988281813 Lowest eigenvalues of augmented Hessian: -0.000289547 0.006320505 0.015070390 0.017523593 0.020578412 Length of the computed step .... 0.154450168 The final length of the internal step .... 0.154450168 Converting the step to Cartesian space: Initial RMS(Int)= 0.0143403381 Transforming coordinates: Iter 0: RMS(Cart)= 0.0361443237 RMS(Int)= 0.0143284664 done Storing new coordinates .... done The predicted energy change is .... -0.000148227 Previously predicted energy change .... -0.000415638 Actually observed energy change .... -0.000514986 Ratio of predicted to observed change .... 1.239025188 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005149857 0.0000050000 NO RMS gradient 0.0005107479 0.0001000000 NO MAX gradient 0.0022518332 0.0003000000 NO RMS step 0.0143403381 0.0020000000 NO MAX step 0.0458823194 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0058 Max(Angles) 0.52 Max(Dihed) 2.63 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 -0.000768 -0.0006 1.3431 2. B(C 2,C 1) 1.5089 -0.000079 -0.0012 1.5076 3. B(C 3,C 2) 1.5453 -0.001327 0.0006 1.5460 4. B(C 4,C 3) 1.5031 -0.000117 -0.0009 1.5022 5. B(C 5,C 4) 1.3463 -0.000536 -0.0009 1.3454 6. B(C 6,C 5) 1.5034 0.000136 -0.0019 1.5015 7. B(C 7,C 2) 1.5538 0.002252 -0.0058 1.5480 8. B(C 7,C 6) 1.5435 -0.001718 0.0028 1.5463 9. B(C 8,C 7) 1.5060 -0.000506 0.0001 1.5061 10. B(C 9,C 8) 1.3434 -0.000172 0.0002 1.3436 11. B(H 10,C 0) 1.1013 0.000119 0.0001 1.1014 12. B(H 11,C 0) 1.0990 -0.000441 0.0003 1.0992 13. B(H 12,C 1) 1.1074 0.000223 -0.0000 1.1074 14. B(H 13,C 2) 1.1174 0.000247 0.0001 1.1176 15. B(H 14,C 3) 1.1134 0.000205 -0.0004 1.1130 16. B(H 15,C 3) 1.1156 0.000028 -0.0003 1.1154 17. B(H 16,C 4) 1.1030 -0.000162 0.0002 1.1033 18. B(H 17,C 5) 1.1034 0.000025 0.0000 1.1034 19. B(H 18,C 6) 1.1113 -0.000110 -0.0000 1.1112 20. B(H 19,C 6) 1.1169 0.000060 -0.0002 1.1167 21. B(H 20,C 7) 1.1140 0.000211 0.0001 1.1141 22. B(H 21,C 8) 1.1069 -0.000100 -0.0003 1.1066 23. B(H 22,C 9) 1.1037 -0.000068 -0.0002 1.1035 24. B(H 23,C 9) 1.1009 -0.000175 -0.0002 1.1007 25. A(C 1,C 0,H 11) 121.99 -0.000716 0.09 122.08 26. A(H 10,C 0,H 11) 117.68 0.001260 -0.28 117.40 27. A(C 1,C 0,H 10) 120.32 -0.000544 0.19 120.51 28. A(C 0,C 1,H 12) 118.35 0.000357 -0.01 118.34 29. A(C 2,C 1,H 12) 113.03 -0.001229 0.36 113.39 30. A(C 0,C 1,C 2) 128.54 0.000873 -0.36 128.18 31. A(C 3,C 2,H 13) 106.95 0.000358 0.02 106.98 32. A(C 1,C 2,C 3) 108.48 -0.000392 0.05 108.53 33. A(C 1,C 2,H 13) 107.07 -0.000263 0.15 107.22 34. A(C 7,C 2,H 13) 106.37 -0.000130 0.03 106.40 35. A(C 3,C 2,C 7) 110.42 -0.000335 0.29 110.72 36. A(C 1,C 2,C 7) 117.04 0.000760 -0.52 116.52 37. A(C 2,C 3,C 4) 114.01 0.000562 -0.27 113.74 38. A(C 2,C 3,H 15) 109.48 0.000554 -0.24 109.24 39. A(C 4,C 3,H 15) 109.49 -0.000330 0.10 109.59 40. A(C 4,C 3,H 14) 109.67 -0.000487 0.16 109.83 41. A(C 2,C 3,H 14) 109.40 -0.000042 0.02 109.41 42. A(H 14,C 3,H 15) 104.35 -0.000336 0.23 104.59 43. A(C 5,C 4,H 16) 120.04 0.000514 -0.12 119.92 44. A(C 3,C 4,H 16) 117.33 0.000079 -0.09 117.24 45. A(C 3,C 4,C 5) 122.63 -0.000593 0.22 122.85 46. A(C 4,C 5,H 17) 119.57 -0.000599 0.11 119.68 47. A(C 4,C 5,C 6) 122.79 0.000333 0.09 122.88 48. A(C 6,C 5,H 17) 117.64 0.000266 -0.21 117.43 49. A(C 7,C 6,H 18) 109.58 0.000409 -0.38 109.21 50. A(C 5,C 6,H 18) 110.38 -0.000303 -0.10 110.28 51. A(H 18,C 6,H 19) 103.74 -0.000771 0.27 104.01 52. A(C 5,C 6,C 7) 113.81 0.000180 0.19 114.01 53. A(C 7,C 6,H 19) 109.39 0.000594 -0.20 109.18 54. A(C 5,C 6,H 19) 109.45 -0.000189 0.17 109.62 55. A(C 6,C 7,C 8) 108.71 -0.000159 -0.03 108.68 56. A(C 2,C 7,C 8) 113.63 0.000523 -0.49 113.14 57. A(C 2,C 7,C 6) 109.00 -0.000432 0.46 109.46 58. A(C 8,C 7,H 20) 108.86 -0.000290 0.24 109.10 59. A(C 6,C 7,H 20) 108.59 0.001081 -0.44 108.15 60. A(C 2,C 7,H 20) 107.94 -0.000676 0.24 108.19 61. A(C 7,C 8,C 9) 125.64 0.000312 -0.07 125.58 62. A(C 9,C 8,H 21) 118.77 -0.000473 0.13 118.91 63. A(C 7,C 8,H 21) 115.47 0.000164 -0.07 115.41 64. A(H 22,C 9,H 23) 116.29 -0.001199 0.20 116.49 65. A(C 8,C 9,H 23) 122.03 0.000563 -0.11 121.92 66. A(C 8,C 9,H 22) 121.68 0.000636 -0.09 121.59 67. D(C 2,C 1,C 0,H 10) -177.40 -0.000060 0.25 -177.15 68. D(C 2,C 1,C 0,H 11) 3.53 -0.000073 0.33 3.86 69. D(H 12,C 1,C 0,H 11) -179.91 -0.000101 0.20 -179.71 70. D(H 12,C 1,C 0,H 10) -0.84 -0.000088 0.12 -0.72 71. D(C 3,C 2,C 1,H 12) -62.20 0.000072 -1.31 -63.51 72. D(C 3,C 2,C 1,C 0) 114.51 0.000086 -1.43 113.08 73. D(H 13,C 2,C 1,C 0) -130.39 0.000174 -1.30 -131.69 74. D(C 7,C 2,C 1,H 12) 172.09 0.000279 -1.37 170.73 75. D(C 7,C 2,C 1,C 0) -11.19 0.000293 -1.49 -12.68 76. D(H 14,C 3,C 2,C 7) -166.28 0.000199 -0.31 -166.59 77. D(H 14,C 3,C 2,C 1) 64.23 -0.000244 0.11 64.34 78. D(C 4,C 3,C 2,H 13) 72.25 -0.000195 -0.06 72.20 79. D(C 4,C 3,C 2,C 7) -43.08 -0.000069 -0.27 -43.35 80. D(H 14,C 3,C 2,H 13) -50.94 0.000072 -0.10 -51.04 81. D(C 4,C 3,C 2,C 1) -172.57 -0.000511 0.15 -172.42 82. D(H 16,C 4,C 3,H 14) -44.99 0.000063 0.88 -44.11 83. D(H 16,C 4,C 3,C 2) -168.03 0.000088 0.93 -167.10 84. D(C 5,C 4,C 3,H 15) -110.36 -0.000739 0.97 -109.38 85. D(C 5,C 4,C 3,H 14) 135.71 0.000109 0.51 136.22 86. D(C 5,C 4,C 3,C 2) 12.66 0.000133 0.56 13.22 87. D(H 17,C 5,C 4,H 16) 1.40 0.000303 -0.15 1.25 88. D(C 6,C 5,C 4,H 16) -178.16 0.000238 -0.25 -178.41 89. D(H 17,C 5,C 4,C 3) -179.31 0.000253 0.22 -179.09 90. D(C 6,C 5,C 4,C 3) 1.13 0.000188 0.12 1.25 91. D(H 19,C 6,C 5,C 4) -105.93 -0.000404 -1.32 -107.25 92. D(H 18,C 6,C 5,H 17) -39.07 0.000731 -1.82 -40.89 93. D(H 18,C 6,C 5,C 4) 140.49 0.000791 -1.72 138.77 94. D(C 7,C 6,C 5,H 17) -162.77 0.000294 -1.42 -164.19 95. D(C 7,C 6,C 5,C 4) 16.79 0.000353 -1.32 15.48 96. D(C 6,C 7,C 2,C 3) 59.63 0.000119 -0.67 58.96 97. D(C 6,C 7,C 2,C 1) -175.64 -0.000104 -0.75 -176.38 98. D(C 8,C 7,C 6,H 19) -48.02 -0.000116 2.05 -45.98 99. D(C 8,C 7,C 6,H 18) 65.08 -0.000494 2.06 67.14 100. D(C 2,C 7,C 6,H 19) 76.32 0.000151 1.72 78.04 101. D(C 2,C 7,C 6,H 18) -170.57 -0.000228 1.73 -168.84 102. D(C 2,C 7,C 6,C 5) -46.44 -0.000177 1.51 -44.94 103. D(C 8,C 7,C 2,H 13) 65.32 -0.000227 -0.87 64.45 104. D(C 8,C 7,C 6,C 5) -170.79 -0.000444 1.83 -168.95 105. D(C 8,C 7,C 2,C 3) -178.97 -0.000046 -0.68 -179.65 106. D(C 8,C 7,C 2,C 1) -54.24 -0.000269 -0.76 -55.00 107. D(C 6,C 7,C 2,H 13) -56.07 -0.000062 -0.87 -56.94 108. D(H 21,C 8,C 7,C 6) 74.75 -0.000549 2.63 77.38 109. D(H 21,C 8,C 7,C 2) -46.81 -0.000231 2.36 -44.44 110. D(C 9,C 8,C 7,H 20) 16.70 0.000465 1.99 18.69 111. D(C 9,C 8,C 7,C 6) -101.42 -0.000576 2.39 -99.03 112. D(C 9,C 8,C 7,C 2) 137.02 -0.000257 2.13 139.15 113. D(H 23,C 9,C 8,H 21) 0.77 -0.000003 -0.16 0.61 114. D(H 23,C 9,C 8,C 7) 176.83 0.000048 0.08 176.91 115. D(H 22,C 9,C 8,H 21) -179.56 0.000014 -0.24 -179.80 116. D(H 22,C 9,C 8,C 7) -3.50 0.000065 -0.00 -3.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.766 %) Internal coordinates : 0.000 s ( 0.851 %) B/P matrices and projection : 0.001 s (41.702 %) Hessian update/contruction : 0.000 s (10.128 %) Making the step : 0.001 s (29.660 %) Converting the step to Cartesian: 0.000 s ( 3.064 %) Storing new data : 0.000 s ( 0.809 %) Checking convergence : 0.000 s ( 0.979 %) Final printing : 0.000 s (12.000 %) Total time : 0.002 s Time for energy+gradient : 5.211 s Time for complete geometry iter : 5.845 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.621584 0.811384 -0.176950 C 1.984794 -0.195934 0.442494 C 0.532562 -0.586501 0.335321 C 0.443956 -1.964966 -0.359091 C -0.959740 -2.386665 -0.688755 C -2.004821 -1.540366 -0.645757 C -1.863002 -0.088335 -0.290927 C -0.408735 0.433252 -0.350336 C -0.359643 1.800552 0.279313 C -0.365904 2.968107 -0.385529 H 3.705060 0.955436 -0.041311 H 2.092367 1.529240 -0.819538 H 2.578183 -0.880207 1.079613 H 0.148403 -0.720328 1.376216 H 0.928696 -2.734361 0.282574 H 1.057998 -1.947858 -1.290045 H -1.115450 -3.439015 -0.981143 H -3.017157 -1.909306 -0.883737 H -2.502690 0.534858 -0.952195 H -2.275737 0.090441 0.731175 H -0.112588 0.514308 -1.421269 H -0.377729 1.814803 1.385654 H -0.351943 3.005389 -1.488276 H -0.378464 3.936074 0.138293 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.954076 1.533293 -0.334387 1 C 6.0000 0 12.011 3.750717 -0.370262 0.836192 2 C 6.0000 0 12.011 1.006396 -1.108326 0.633664 3 C 6.0000 0 12.011 0.838956 -3.713248 -0.678584 4 C 6.0000 0 12.011 -1.813645 -4.510144 -1.301559 5 C 6.0000 0 12.011 -3.788563 -2.910870 -1.220304 6 C 6.0000 0 12.011 -3.520563 -0.166928 -0.549772 7 C 6.0000 0 12.011 -0.772397 0.818728 -0.662038 8 C 6.0000 0 12.011 -0.679627 3.402551 0.527825 9 C 6.0000 0 12.011 -0.691458 5.608910 -0.728545 10 H 1.0000 0 1.008 7.001549 1.805512 -0.078067 11 H 1.0000 0 1.008 3.954001 2.889845 -1.548703 12 H 1.0000 0 1.008 4.872059 -1.663350 2.040173 13 H 1.0000 0 1.008 0.280442 -1.361223 2.600671 14 H 1.0000 0 1.008 1.754981 -5.167193 0.533988 15 H 1.0000 0 1.008 1.999326 -3.680919 -2.437831 16 H 1.0000 0 1.008 -2.107894 -6.498797 -1.854091 17 H 1.0000 0 1.008 -5.701601 -3.608066 -1.670020 18 H 1.0000 0 1.008 -4.729398 1.010735 -1.799387 19 H 1.0000 0 1.008 -4.300520 0.170908 1.381721 20 H 1.0000 0 1.008 -0.212760 0.971902 -2.685810 21 H 1.0000 0 1.008 -0.713805 3.429481 2.618506 22 H 1.0000 0 1.008 -0.665075 5.679363 -2.812433 23 H 1.0000 0 1.008 -0.715194 7.438102 0.261337 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343094479253 0.00000000 0.00000000 C 2 1 0 1.507649103061 128.18487661 0.00000000 C 3 2 1 1.546035421351 108.54879469 113.07528832 C 4 3 2 1.502288567618 113.72788502 187.57447951 C 5 4 3 1.345461447148 122.83301463 13.22005835 C 6 5 4 1.501469710911 122.85247963 1.25719628 C 7 6 5 1.546116027568 113.95424462 15.47469527 C 8 7 6 1.506113474844 108.71463900 191.03518343 C 9 8 7 1.343592003588 125.58219381 260.95565713 H 1 2 3 1.101394047689 120.51090736 182.84633100 H 1 2 3 1.099230504954 122.08239644 3.85752857 H 2 1 3 1.107366385203 118.34224142 176.44015930 H 3 2 1 1.117564499354 107.21291019 228.30516475 H 4 3 2 1.112957861143 109.41809025 64.33963174 H 4 3 2 1.115353528270 109.24873076 310.37553424 H 5 4 3 1.103257247831 117.24410829 192.89327123 H 6 5 4 1.103438130481 119.69699235 180.91055263 H 7 6 5 1.111235466812 110.32489709 138.76893446 H 7 6 5 1.116693309979 109.64644641 252.74721677 H 8 7 6 1.114078960857 108.15034070 72.70435016 H 9 8 7 1.106580327969 115.41237490 77.36469005 H 10 9 8 1.103464456560 121.58770718 356.49662562 H 10 9 8 1.100684864531 121.92194222 176.90784729 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.538080737769 0.00000000 0.00000000 C 2 1 0 2.849043910837 128.18487661 0.00000000 C 3 2 1 2.921583539694 108.54879469 113.07528832 C 4 3 2 2.838913966918 113.72788502 187.57447951 C 5 4 3 2.542553658860 122.83301463 13.22005835 C 6 5 4 2.837366552000 122.85247963 1.25719628 C 7 6 5 2.921735863370 113.95424462 15.47469527 C 8 7 6 2.846141994064 108.71463900 191.03518343 C 9 8 7 2.539020922509 125.58219381 260.95565713 H 1 2 3 2.081333115664 120.51090736 182.84633100 H 1 2 3 2.077244612415 122.08239644 3.85752857 H 2 1 3 2.092619197945 118.34224142 176.44015930 H 3 2 1 2.111890840772 107.21291019 228.30516475 H 4 3 2 2.103185556155 109.41809025 64.33963174 H 4 3 2 2.107712710933 109.24873076 310.37553424 H 5 4 3 2.084854053664 117.24410829 192.89327123 H 6 5 4 2.085195872335 119.69699235 180.91055263 H 7 6 5 2.099930702574 110.32489709 138.76893446 H 7 6 5 2.110244531443 109.64644641 252.74721677 H 8 7 6 2.105304127583 108.15034070 72.70435016 H 9 8 7 2.091133765046 115.41237490 77.36469005 H 10 9 8 2.085245621414 121.58770718 356.49662562 H 10 9 8 2.079992953716 121.92194222 176.90784729 ************************************************************ * 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 ... 4874 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12261 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1827 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 311 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.883042347668 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.540e-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 ... 104492 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6127952179505769 0.00e+00 3.98e-04 2.75e-03 1.11e-02 0.700 0.1 2 -388.6131605619487459 -3.65e-04 3.80e-04 2.68e-03 8.78e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6134482005775794 -2.88e-04 3.01e-04 2.13e-03 6.47e-03 0.700 0.1 4 -388.6136537480583115 -2.06e-04 7.48e-04 5.25e-03 4.64e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6141356075193585 -4.82e-04 2.96e-05 1.29e-04 1.45e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6141360616331326 -4.54e-07 2.58e-05 1.19e-04 3.77e-05 0.1 7 -388.6141361680564046 -1.06e-07 1.29e-05 1.26e-04 2.69e-05 0.1 8 -388.6141361492727242 1.88e-08 9.20e-06 7.60e-05 4.37e-05 0.1 9 -388.6141361869574098 -3.77e-08 6.11e-06 4.01e-05 9.14e-06 0.1 10 -388.6141361850416729 1.92e-09 3.86e-06 2.28e-05 8.87e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61413619135050 Eh -10574.72825 eV Components: Nuclear Repulsion : 510.88304234766764 Eh 13901.83434 eV Electronic Energy : -899.49717853901814 Eh -24476.56259 eV One Electron Energy: -1535.97456994399454 Eh -41795.99292 eV Two Electron Energy: 636.47739140497640 Eh 17319.43032 eV Virial components: Potential Energy : -772.48872609972227 Eh -21020.48690 eV Kinetic Energy : 383.87458990837177 Eh 10445.75864 eV Virial Ratio : 2.01234660070652 DFT components: N(Alpha) : 37.000026219072 electrons N(Beta) : 37.000026219072 electrons N(Total) : 74.000052438145 electrons E(X) : -56.314391641853 Eh E(C) : -2.429482930459 Eh E(XC) : -58.743874572312 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9157e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2844e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8644e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4458e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.8729e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5905e-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 -0.025394893 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639531084519 ------------------------- -------------------- ************************************************************ * 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 : 0.000693780 0.000149223 -0.000040982 2 C : 0.000582395 -0.000084755 0.000191154 3 C : 0.000171678 -0.000181522 0.000172379 4 C : 0.000159525 -0.000485217 -0.000052825 5 C : -0.000170075 -0.000502335 -0.000139252 6 C : -0.000460976 -0.000275945 -0.000122442 7 C : -0.000505343 0.000018229 -0.000013177 8 C : -0.000155162 0.000143857 -0.000045632 9 C : -0.000176818 0.000533748 0.000140166 10 C : -0.000129921 0.000652728 -0.000082355 11 H : 0.000116955 0.000029828 -0.000004482 12 H : 0.000170816 0.000042120 -0.000024715 13 H : 0.000127854 -0.000011866 0.000061912 14 H : 0.000043452 -0.000049605 0.000105152 15 H : 0.000044714 -0.000140115 0.000016191 16 H : 0.000050507 -0.000135838 -0.000066324 17 H : -0.000033086 -0.000117266 -0.000036046 18 H : -0.000110502 -0.000057708 -0.000029007 19 H : -0.000149854 0.000006111 -0.000045777 20 H : -0.000148784 0.000004135 0.000040689 21 H : -0.000037550 0.000060634 -0.000070110 22 H : -0.000047287 0.000144784 0.000092619 23 H : -0.000020766 0.000147761 -0.000050650 24 H : -0.000015551 0.000109015 0.000003515 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 ... 0.0017959343 RMS gradient ... 0.0002116529 MAX gradient ... 0.0006937803 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000429365 0.000032631 0.000081722 2 C : -0.000046517 0.001370085 -0.001474836 3 C : 0.000752676 -0.001333772 -0.000016250 4 C : -0.000136584 0.001622478 0.000172354 5 C : -0.000944177 0.000802630 0.000045548 6 C : 0.000841991 0.000203595 0.000214015 7 C : 0.002250708 -0.000894256 -0.000317738 8 C : -0.001635246 0.000667713 -0.000266796 9 C : 0.000002933 -0.001046720 0.000154673 10 C : 0.000121804 -0.000648957 0.000525048 11 H : 0.000157342 -0.000450290 0.000375582 12 H : -0.000456875 -0.000612407 0.000368430 13 H : -0.000288647 -0.000550656 0.000181745 14 H : -0.000048600 0.000512122 0.000378062 15 H : 0.000005125 -0.000159708 0.000068120 16 H : -0.000062815 -0.000371419 0.000015971 17 H : 0.000255675 0.000064303 0.000006266 18 H : 0.000041665 -0.000077096 -0.000176702 19 H : -0.000545239 -0.000166037 0.000627276 20 H : -0.000197781 0.000321426 -0.000109530 21 H : 0.000519529 -0.000122058 -0.000145720 22 H : -0.000178373 0.000183601 -0.000244355 23 H : -0.000045440 0.000640780 0.000185479 24 H : 0.000066212 0.000012009 -0.000648365 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001343093 -0.0000218890 -0.0003476909 Norm of the Cartesian gradient ... 0.0051930374 RMS gradient ... 0.0006120053 MAX gradient ... 0.0022507076 ------- TIMINGS ------- Total SCF gradient time .... 0.747 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.030 sec ( 4.0%) RI-J Coulomb gradient .... 0.155 sec ( 20.8%) XC gradient .... 0.528 sec ( 70.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639531085 Eh Current gradient norm .... 0.005193037 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996184317 Lowest eigenvalues of augmented Hessian: -0.000110129 0.005475454 0.015046749 0.017563548 0.020499203 Length of the computed step .... 0.087608610 The final length of the internal step .... 0.087608610 Converting the step to Cartesian space: Initial RMS(Int)= 0.0081342552 Transforming coordinates: Iter 0: RMS(Cart)= 0.0165757923 RMS(Int)= 0.0081298357 done Storing new coordinates .... done The predicted energy change is .... -0.000055487 Previously predicted energy change .... -0.000148227 Actually observed energy change .... -0.000192368 Ratio of predicted to observed change .... 1.297793375 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001923683 0.0000050000 NO RMS gradient 0.0003768215 0.0001000000 NO MAX gradient 0.0014930641 0.0003000000 NO RMS step 0.0081342552 0.0020000000 NO MAX step 0.0279082277 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0031 Max(Angles) 0.42 Max(Dihed) 1.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3431 -0.001493 0.0006 1.3437 2. B(C 2,C 1) 1.5076 -0.001111 0.0005 1.5082 3. B(C 3,C 2) 1.5460 -0.001200 0.0019 1.5480 4. B(C 4,C 3) 1.5023 -0.000429 -0.0000 1.5023 5. B(C 5,C 4) 1.3455 -0.001328 0.0005 1.3459 6. B(C 6,C 5) 1.5015 -0.000835 0.0004 1.5018 7. B(C 7,C 2) 1.5479 -0.000168 -0.0028 1.5451 8. B(C 7,C 6) 1.5461 -0.001229 0.0031 1.5492 9. B(C 8,C 7) 1.5061 -0.000791 0.0010 1.5071 10. B(C 9,C 8) 1.3436 -0.000033 0.0001 1.3437 11. B(H 10,C 0) 1.1014 0.000142 -0.0000 1.1014 12. B(H 11,C 0) 1.0992 -0.000393 0.0005 1.0997 13. B(H 12,C 1) 1.1074 0.000289 -0.0004 1.1070 14. B(H 13,C 2) 1.1176 0.000307 -0.0003 1.1173 15. B(H 14,C 3) 1.1130 0.000151 -0.0004 1.1125 16. B(H 15,C 3) 1.1154 -0.000051 -0.0001 1.1153 17. B(H 16,C 4) 1.1033 -0.000098 0.0002 1.1035 18. B(H 17,C 5) 1.1034 0.000025 -0.0000 1.1034 19. B(H 18,C 6) 1.1112 -0.000154 0.0000 1.1113 20. B(H 19,C 6) 1.1167 0.000024 -0.0002 1.1164 21. B(H 20,C 7) 1.1141 0.000269 -0.0002 1.1139 22. B(H 21,C 8) 1.1066 -0.000237 0.0001 1.1067 23. B(H 22,C 9) 1.1035 -0.000167 0.0000 1.1035 24. B(H 23,C 9) 1.1007 -0.000298 0.0001 1.1008 25. A(C 1,C 0,H 11) 122.08 -0.000633 0.20 122.29 26. A(H 10,C 0,H 11) 117.40 0.000927 -0.35 117.05 27. A(C 1,C 0,H 10) 120.51 -0.000294 0.14 120.65 28. A(C 0,C 1,H 12) 118.34 0.000494 -0.14 118.20 29. A(C 2,C 1,H 12) 113.39 -0.000691 0.28 113.67 30. A(C 0,C 1,C 2) 128.18 0.000195 -0.14 128.04 31. A(C 3,C 2,H 13) 106.97 0.000385 -0.20 106.77 32. A(C 1,C 2,C 3) 108.55 -0.000139 0.08 108.63 33. A(C 1,C 2,H 13) 107.21 -0.000054 0.06 107.27 34. A(C 7,C 2,H 13) 106.40 -0.000141 0.08 106.48 35. A(C 3,C 2,C 7) 110.71 -0.000145 0.07 110.78 36. A(C 1,C 2,C 7) 116.52 0.000132 -0.12 116.40 37. A(C 2,C 3,C 4) 113.73 0.000032 -0.21 113.52 38. A(C 2,C 3,H 15) 109.25 0.000333 -0.20 109.05 39. A(C 4,C 3,H 15) 109.61 -0.000176 0.10 109.71 40. A(C 4,C 3,H 14) 109.84 -0.000106 0.13 109.97 41. A(C 2,C 3,H 14) 109.42 0.000024 -0.00 109.42 42. A(H 14,C 3,H 15) 104.60 -0.000117 0.20 104.80 43. A(C 5,C 4,H 16) 119.92 0.000252 -0.14 119.79 44. A(C 3,C 4,H 16) 117.24 -0.000254 0.00 117.25 45. A(C 3,C 4,C 5) 122.83 0.000002 0.13 122.96 46. A(C 4,C 5,H 17) 119.70 -0.000096 0.04 119.74 47. A(C 4,C 5,C 6) 122.85 -0.000051 0.08 122.93 48. A(C 6,C 5,H 17) 117.45 0.000147 -0.12 117.33 49. A(C 7,C 6,H 18) 109.23 0.000303 -0.32 108.91 50. A(C 5,C 6,H 18) 110.32 -0.000252 0.01 110.34 51. A(H 18,C 6,H 19) 104.01 -0.000381 0.38 104.39 52. A(C 5,C 6,C 7) 113.95 0.000208 -0.04 113.91 53. A(C 7,C 6,H 19) 109.20 -0.000019 -0.07 109.13 54. A(C 5,C 6,H 19) 109.65 0.000089 0.06 109.71 55. A(C 6,C 7,C 8) 108.71 0.000143 -0.01 108.70 56. A(C 2,C 7,C 8) 113.15 -0.000104 -0.05 113.10 57. A(C 2,C 7,C 6) 109.43 -0.000237 0.25 109.69 58. A(C 8,C 7,H 20) 109.10 0.000152 -0.01 109.09 59. A(C 6,C 7,H 20) 108.15 0.000431 -0.42 107.73 60. A(C 2,C 7,H 20) 108.18 -0.000358 0.19 108.37 61. A(C 7,C 8,C 9) 125.58 0.000101 -0.06 125.52 62. A(C 9,C 8,H 21) 118.91 -0.000234 0.11 119.02 63. A(C 7,C 8,H 21) 115.41 0.000136 -0.04 115.37 64. A(H 22,C 9,H 23) 116.49 -0.000848 0.32 116.81 65. A(C 8,C 9,H 23) 121.92 0.000344 -0.14 121.78 66. A(C 8,C 9,H 22) 121.59 0.000504 -0.18 121.41 67. D(C 2,C 1,C 0,H 10) -177.15 0.000022 0.07 -177.08 68. D(C 2,C 1,C 0,H 11) 3.86 0.000043 0.07 3.93 69. D(H 12,C 1,C 0,H 11) -179.70 -0.000016 0.05 -179.66 70. D(H 12,C 1,C 0,H 10) -0.71 -0.000038 0.05 -0.66 71. D(C 3,C 2,C 1,H 12) -63.51 -0.000024 -0.87 -64.38 72. D(C 3,C 2,C 1,C 0) 113.08 -0.000047 -0.90 112.17 73. D(H 13,C 2,C 1,C 0) -131.69 0.000305 -1.06 -132.75 74. D(C 7,C 2,C 1,H 12) 170.74 0.000191 -0.95 169.79 75. D(C 7,C 2,C 1,C 0) -12.68 0.000167 -0.98 -13.66 76. D(H 14,C 3,C 2,C 7) -166.58 0.000033 -0.35 -166.94 77. D(H 14,C 3,C 2,C 1) 64.34 0.000074 -0.31 64.03 78. D(C 4,C 3,C 2,H 13) 72.19 -0.000089 -0.30 71.89 79. D(C 4,C 3,C 2,C 7) -43.35 -0.000064 -0.33 -43.68 80. D(H 14,C 3,C 2,H 13) -51.05 0.000008 -0.32 -51.37 81. D(C 4,C 3,C 2,C 1) -172.43 -0.000023 -0.29 -172.71 82. D(H 16,C 4,C 3,H 14) -44.10 0.000023 0.54 -43.57 83. D(H 16,C 4,C 3,C 2) -167.11 0.000049 0.59 -166.52 84. D(C 5,C 4,C 3,H 15) -109.38 -0.000321 0.75 -108.63 85. D(C 5,C 4,C 3,H 14) 136.22 -0.000024 0.38 136.60 86. D(C 5,C 4,C 3,C 2) 13.22 0.000002 0.43 13.65 87. D(H 17,C 5,C 4,H 16) 1.25 0.000102 -0.02 1.23 88. D(C 6,C 5,C 4,H 16) -178.41 0.000062 -0.13 -178.54 89. D(H 17,C 5,C 4,C 3) -179.09 0.000148 0.15 -178.94 90. D(C 6,C 5,C 4,C 3) 1.26 0.000109 0.03 1.29 91. D(H 19,C 6,C 5,C 4) -107.25 -0.000057 -0.65 -107.91 92. D(H 18,C 6,C 5,H 17) -40.89 0.000453 -1.26 -42.15 93. D(H 18,C 6,C 5,C 4) 138.77 0.000491 -1.15 137.62 94. D(C 7,C 6,C 5,H 17) -164.19 0.000097 -0.83 -165.01 95. D(C 7,C 6,C 5,C 4) 15.47 0.000134 -0.71 14.76 96. D(C 6,C 7,C 2,C 3) 58.94 0.000105 -0.14 58.80 97. D(C 6,C 7,C 2,C 1) -176.39 -0.000106 -0.07 -176.46 98. D(C 8,C 7,C 6,H 19) -45.99 0.000264 0.61 -45.38 99. D(C 8,C 7,C 6,H 18) 67.15 -0.000037 0.86 68.01 100. D(C 2,C 7,C 6,H 19) 78.04 0.000075 0.71 78.74 101. D(C 2,C 7,C 6,H 18) -168.82 -0.000226 0.95 -167.87 102. D(C 2,C 7,C 6,C 5) -44.94 -0.000174 0.71 -44.22 103. D(C 8,C 7,C 2,H 13) 64.45 -0.000255 0.15 64.59 104. D(C 8,C 7,C 6,C 5) -168.96 0.000015 0.62 -168.35 105. D(C 8,C 7,C 2,C 3) -179.67 0.000048 -0.00 -179.67 106. D(C 8,C 7,C 2,C 1) -55.01 -0.000163 0.07 -54.94 107. D(C 6,C 7,C 2,H 13) -56.94 -0.000198 0.01 -56.93 108. D(H 21,C 8,C 7,C 6) 77.36 -0.000309 1.60 78.96 109. D(H 21,C 8,C 7,C 2) -44.43 -0.000040 1.31 -43.12 110. D(C 9,C 8,C 7,H 20) 18.69 0.000307 0.98 19.67 111. D(C 9,C 8,C 7,C 6) -99.04 -0.000378 1.48 -97.57 112. D(C 9,C 8,C 7,C 2) 139.16 -0.000109 1.19 140.35 113. D(H 23,C 9,C 8,H 21) 0.61 0.000006 -0.15 0.46 114. D(H 23,C 9,C 8,C 7) 176.91 0.000090 -0.03 176.88 115. D(H 22,C 9,C 8,H 21) -179.80 -0.000005 -0.16 -179.95 116. D(H 22,C 9,C 8,C 7) -3.50 0.000079 -0.04 -3.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.960 %) Internal coordinates : 0.000 s ( 1.353 %) B/P matrices and projection : 0.002 s (42.973 %) Hessian update/contruction : 0.000 s ( 5.325 %) Making the step : 0.001 s (14.819 %) Converting the step to Cartesian: 0.000 s ( 1.440 %) Storing new data : 0.000 s ( 0.371 %) Checking convergence : 0.000 s ( 0.436 %) Final printing : 0.001 s (32.300 %) Total time : 0.005 s Time for energy+gradient : 5.075 s Time for complete geometry iter : 5.693 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.623737 0.804127 -0.182379 C 1.984843 -0.195507 0.448559 C 0.532826 -0.587474 0.336449 C 0.445316 -1.967013 -0.360289 C -0.960196 -2.386279 -0.685355 C -2.004873 -1.538502 -0.646117 C -1.862968 -0.083864 -0.300736 C -0.403388 0.432996 -0.348755 C -0.353312 1.799527 0.284769 C -0.378435 2.968445 -0.377509 H 3.706289 0.953440 -0.045385 H 2.099963 1.514296 -0.838601 H 2.577870 -0.867841 1.097966 H 0.145268 -0.725744 1.375196 H 0.933008 -2.735876 0.279013 H 1.056039 -1.943100 -1.293178 H -1.120122 -3.440572 -0.969125 H -3.018490 -1.907567 -0.878305 H -2.487546 0.536953 -0.978506 H -2.284763 0.104777 0.715611 H -0.108060 0.516717 -1.419497 H -0.351397 1.809373 1.391395 H -0.382035 3.004632 -1.480396 H -0.389575 3.934058 0.150970 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.958145 1.519579 -0.344646 1 C 6.0000 0 12.011 3.750809 -0.369454 0.847653 2 C 6.0000 0 12.011 1.006895 -1.110165 0.635796 3 C 6.0000 0 12.011 0.841526 -3.717116 -0.680848 4 C 6.0000 0 12.011 -1.814507 -4.509413 -1.295133 5 C 6.0000 0 12.011 -3.788660 -2.907347 -1.220983 6 C 6.0000 0 12.011 -3.520499 -0.158481 -0.568310 7 C 6.0000 0 12.011 -0.762293 0.818244 -0.659051 8 C 6.0000 0 12.011 -0.667664 3.400613 0.538135 9 C 6.0000 0 12.011 -0.715138 5.609548 -0.713388 10 H 1.0000 0 1.008 7.003872 1.801741 -0.085765 11 H 1.0000 0 1.008 3.968354 2.861606 -1.584726 12 H 1.0000 0 1.008 4.871469 -1.639982 2.074854 13 H 1.0000 0 1.008 0.274517 -1.371457 2.598744 14 H 1.0000 0 1.008 1.763130 -5.170057 0.527259 15 H 1.0000 0 1.008 1.995625 -3.671928 -2.443752 16 H 1.0000 0 1.008 -2.116723 -6.501740 -1.831381 17 H 1.0000 0 1.008 -5.704119 -3.604778 -1.659757 18 H 1.0000 0 1.008 -4.700780 1.014694 -1.849108 19 H 1.0000 0 1.008 -4.317577 0.198000 1.352309 20 H 1.0000 0 1.008 -0.204205 0.976453 -2.682461 21 H 1.0000 0 1.008 -0.664045 3.419219 2.629356 22 H 1.0000 0 1.008 -0.721942 5.677932 -2.797544 23 H 1.0000 0 1.008 -0.736190 7.434292 0.285292 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343701956085 0.00000000 0.00000000 C 2 1 0 1.508164518089 128.04026996 0.00000000 C 3 2 1 1.547976003888 108.63283305 112.17205378 C 4 3 2 1.502303275393 113.51535434 187.28462690 C 5 4 3 1.345962666814 122.96024732 13.64594872 C 6 5 4 1.501797136818 122.91900062 1.29012944 C 3 2 1 1.545108031020 116.40280140 346.34464872 C 8 3 2 1.507071720682 113.09834864 305.06708837 C 9 8 3 1.343731038252 125.51929611 140.35731614 H 1 2 3 1.101354428470 120.65106383 182.91942597 H 1 2 3 1.099685828269 122.28726106 3.92431603 H 2 1 3 1.106997919111 118.20145416 176.41921396 H 3 2 1 1.117280524263 107.27839353 227.24626800 H 4 3 2 1.112520419726 109.41903807 64.02770018 H 4 3 2 1.115273647304 109.05194750 309.93054376 H 5 4 3 1.103465780679 117.25058056 193.48042773 H 6 5 4 1.103422076087 119.74750858 181.05686370 H 7 6 5 1.111252702510 110.34951566 137.61688450 H 7 6 5 1.116449409027 109.71361802 252.10042673 H 8 3 2 1.113874549515 108.37792760 66.16132306 H 9 8 3 1.106671721309 115.37081615 316.88631919 H 10 9 8 1.103487069476 121.41178704 356.45907007 H 10 9 8 1.100827897265 121.77819146 176.87585780 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539228702616 0.00000000 0.00000000 C 2 1 0 2.850017904085 128.04026996 0.00000000 C 3 2 1 2.925250709230 108.63283305 112.17205378 C 4 3 2 2.838941760586 113.51535434 187.28462690 C 5 4 3 2.543500826761 122.96024732 13.64594872 C 6 5 4 2.837985297294 122.91900062 1.29012944 C 3 2 1 2.919831025951 116.40280140 346.34464872 C 8 3 2 2.847952816266 113.09834864 305.06708837 C 9 8 3 2.539283659946 125.51929611 140.35731614 H 1 2 3 2.081258246189 120.65106383 182.91942597 H 1 2 3 2.078105048784 122.28726106 3.92431603 H 2 1 3 2.091922897941 118.20145416 176.41921396 H 3 2 1 2.111354205621 107.27839353 227.24626800 H 4 3 2 2.102358911678 109.41903807 64.02770018 H 4 3 2 2.107561757785 109.05194750 309.93054376 H 5 4 3 2.085248123636 117.25058056 193.48042773 H 6 5 4 2.085165533928 119.74750858 181.05686370 H 7 6 5 2.099963273323 110.34951566 137.61688450 H 7 6 5 2.109783625440 109.71361802 252.10042673 H 8 3 2 2.104917846129 108.37792760 66.16132306 H 9 8 3 2.091306473430 115.37081615 316.88631919 H 10 9 8 2.085288353633 121.41178704 356.45907007 H 10 9 8 2.080263246412 121.77819146 176.87585780 ************************************************************ * 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 ... 4874 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12263 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1827 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 311 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.785510233853 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.538e-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 ... 104492 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6138447244890699 0.00e+00 2.11e-04 1.60e-03 5.30e-03 0.700 0.1 2 -388.6139433534116847 -9.86e-05 2.02e-04 1.57e-03 4.20e-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 -388.6140218058265532 -7.85e-05 5.36e-04 4.19e-03 3.11e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6142091024757406 -1.87e-04 7.67e-05 4.30e-04 1.14e-04 0.1 5 -388.6142095508679972 -4.48e-07 5.12e-05 5.66e-04 1.96e-04 0.1 6 -388.6142098113209045 -2.60e-07 3.82e-05 3.18e-04 1.33e-04 0.1 7 -388.6142101286239381 -3.17e-07 1.99e-05 1.94e-04 3.14e-05 0.1 8 -388.6142101499725072 -2.13e-08 1.39e-05 7.46e-05 2.67e-05 0.1 9 -388.6142102151285940 -6.52e-08 8.17e-06 7.31e-05 2.00e-05 0.1 10 -388.6142101952860344 1.98e-08 6.02e-06 4.56e-05 3.31e-05 0.1 11 -388.6142102211939005 -2.59e-08 1.67e-06 1.09e-05 1.86e-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 : -388.61421022312419 Eh -10574.73027 eV Components: Nuclear Repulsion : 510.78551023385256 Eh 13899.18035 eV Electronic Energy : -899.39972045697675 Eh -24473.91062 eV One Electron Energy: -1535.78419517803286 Eh -41790.81255 eV Two Electron Energy: 636.38447472105611 Eh 17316.90193 eV Virial components: Potential Energy : -772.48002121161926 Eh -21020.25003 eV Kinetic Energy : 383.86581098849513 Eh 10445.51976 eV Virial Ratio : 2.01236994569118 DFT components: N(Alpha) : 37.000028116537 electrons N(Beta) : 37.000028116537 electrons N(Total) : 74.000056233075 electrons E(X) : -56.312390922221 Eh E(C) : -2.429275403378 Eh E(XC) : -58.741666325599 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5908e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0917e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6734e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8595e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.8428e-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: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025390839 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639601062037 ------------------------- -------------------- ************************************************************ * 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 : 0.000693084 0.000148921 -0.000043789 2 C : 0.000580505 -0.000083284 0.000192391 3 C : 0.000171904 -0.000181442 0.000172680 4 C : 0.000158895 -0.000485794 -0.000053215 5 C : -0.000170411 -0.000502551 -0.000137860 6 C : -0.000461415 -0.000275859 -0.000122492 7 C : -0.000505462 0.000018953 -0.000017366 8 C : -0.000153559 0.000144063 -0.000045630 9 C : -0.000174958 0.000533535 0.000142317 10 C : -0.000131746 0.000652371 -0.000079332 11 H : 0.000117034 0.000029897 -0.000004787 12 H : 0.000172288 0.000041936 -0.000026323 13 H : 0.000128075 -0.000011753 0.000062867 14 H : 0.000043107 -0.000049958 0.000104976 15 H : 0.000044520 -0.000140320 0.000015905 16 H : 0.000050301 -0.000136180 -0.000066392 17 H : -0.000033299 -0.000117321 -0.000035442 18 H : -0.000110560 -0.000057610 -0.000028624 19 H : -0.000149517 0.000005989 -0.000047149 20 H : -0.000149171 0.000004115 0.000039713 21 H : -0.000036958 0.000060799 -0.000069832 22 H : -0.000046394 0.000144676 0.000093213 23 H : -0.000020752 0.000148013 -0.000049743 24 H : -0.000015508 0.000108806 0.000003912 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 ... 0.0017953544 RMS gradient ... 0.0002115845 MAX gradient ... 0.0006930841 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000241398 -0.000094648 0.000141623 2 C : -0.000216869 0.000642247 -0.000898570 3 C : 0.000041563 0.000080825 -0.000263086 4 C : 0.000069338 0.000010897 0.000041201 5 C : -0.000408158 0.001102034 0.000086426 6 C : 0.000400548 -0.000047915 -0.000008488 7 C : 0.000375633 -0.000878047 -0.000353504 8 C : 0.000165898 0.000054437 0.000300738 9 C : -0.000051814 -0.000585681 0.000345576 10 C : 0.000041877 -0.000177491 0.000105765 11 H : 0.000074009 -0.000183336 0.000123386 12 H : -0.000135612 -0.000272807 0.000200849 13 H : -0.000118728 -0.000234698 0.000104391 14 H : -0.000056141 0.000300572 0.000187157 15 H : -0.000032085 0.000007748 0.000104533 16 H : -0.000068155 -0.000034428 0.000015541 17 H : 0.000172714 -0.000022379 0.000038190 18 H : -0.000009423 0.000072745 -0.000066818 19 H : -0.000149636 -0.000115608 0.000162511 20 H : 0.000166702 0.000265369 0.000036402 21 H : 0.000005155 -0.000140069 -0.000129524 22 H : -0.000037286 0.000053215 -0.000140634 23 H : -0.000034394 0.000238535 0.000103652 24 H : 0.000046261 -0.000041516 -0.000237317 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001416992 -0.0000186560 -0.0002928903 Norm of the Cartesian gradient ... 0.0023375483 RMS gradient ... 0.0002754827 MAX gradient ... 0.0011020338 ------- TIMINGS ------- Total SCF gradient time .... 0.733 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.027 sec ( 3.7%) RI-J Coulomb gradient .... 0.149 sec ( 20.3%) XC gradient .... 0.524 sec ( 71.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639601062 Eh Current gradient norm .... 0.002337548 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999294685 Lowest eigenvalues of augmented Hessian: -0.000026775 0.005218849 0.014836050 0.017466799 0.018757764 Length of the computed step .... 0.037578224 The final length of the internal step .... 0.037578224 Converting the step to Cartesian space: Initial RMS(Int)= 0.0034890505 Transforming coordinates: Iter 0: RMS(Cart)= 0.0063286729 RMS(Int)= 0.5832636191 done Storing new coordinates .... done The predicted energy change is .... -0.000013406 Previously predicted energy change .... -0.000055487 Actually observed energy change .... -0.000069978 Ratio of predicted to observed change .... 1.261148407 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000699775 0.0000050000 NO RMS gradient 0.0002094920 0.0001000000 NO MAX gradient 0.0008145070 0.0003000000 NO RMS step 0.0034890505 0.0020000000 NO MAX step 0.0094485806 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.16 Max(Dihed) 0.54 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 -0.000768 0.0006 1.3443 2. B(C 2,C 1) 1.5082 -0.000675 0.0008 1.5089 3. B(C 3,C 2) 1.5480 -0.000441 0.0009 1.5489 4. B(C 4,C 3) 1.5023 -0.000319 0.0004 1.5027 5. B(C 5,C 4) 1.3460 -0.000769 0.0007 1.3466 6. B(C 6,C 5) 1.5018 -0.000669 0.0010 1.5028 7. B(C 7,C 2) 1.5451 -0.000815 -0.0000 1.5451 8. B(C 7,C 6) 1.5491 -0.000310 0.0011 1.5502 9. B(C 8,C 7) 1.5071 -0.000390 0.0007 1.5078 10. B(C 9,C 8) 1.3437 0.000025 0.0000 1.3438 11. B(H 10,C 0) 1.1014 0.000063 -0.0001 1.1013 12. B(H 11,C 0) 1.0997 -0.000229 0.0004 1.1001 13. B(H 12,C 1) 1.1070 0.000139 -0.0003 1.1067 14. B(H 13,C 2) 1.1173 0.000155 -0.0003 1.1170 15. B(H 14,C 3) 1.1125 0.000040 -0.0002 1.1124 16. B(H 15,C 3) 1.1153 -0.000048 0.0000 1.1153 17. B(H 16,C 4) 1.1035 -0.000013 0.0000 1.1035 18. B(H 17,C 5) 1.1034 -0.000002 0.0000 1.1034 19. B(H 18,C 6) 1.1113 -0.000081 0.0001 1.1113 20. B(H 19,C 6) 1.1164 0.000015 -0.0001 1.1163 21. B(H 20,C 7) 1.1139 0.000115 -0.0002 1.1137 22. B(H 21,C 8) 1.1067 -0.000139 0.0002 1.1069 23. B(H 22,C 9) 1.1035 -0.000098 0.0001 1.1036 24. B(H 23,C 9) 1.1008 -0.000150 0.0002 1.1010 25. A(C 1,C 0,H 11) 122.29 -0.000239 0.10 122.39 26. A(H 10,C 0,H 11) 117.05 0.000348 -0.16 116.89 27. A(C 1,C 0,H 10) 120.65 -0.000109 0.06 120.71 28. A(C 0,C 1,H 12) 118.20 0.000135 -0.07 118.14 29. A(C 2,C 1,H 12) 113.67 -0.000373 0.15 113.82 30. A(C 0,C 1,C 2) 128.04 0.000237 -0.08 127.96 31. A(C 3,C 2,H 13) 106.77 0.000206 -0.13 106.64 32. A(C 1,C 2,C 3) 108.63 -0.000165 0.09 108.72 33. A(C 1,C 2,H 13) 107.28 0.000017 0.02 107.30 34. A(C 7,C 2,H 13) 106.49 -0.000149 0.08 106.57 35. A(C 3,C 2,C 7) 110.78 -0.000009 -0.05 110.73 36. A(C 1,C 2,C 7) 116.40 0.000118 -0.03 116.38 37. A(C 2,C 3,C 4) 113.52 -0.000184 -0.07 113.44 38. A(C 2,C 3,H 15) 109.05 0.000071 -0.06 109.00 39. A(C 4,C 3,H 15) 109.71 -0.000047 0.05 109.76 40. A(C 4,C 3,H 14) 109.97 0.000071 0.03 110.00 41. A(C 2,C 3,H 14) 109.42 0.000050 0.01 109.43 42. A(H 14,C 3,H 15) 104.80 0.000059 0.05 104.85 43. A(C 5,C 4,H 16) 119.79 0.000041 -0.05 119.73 44. A(C 3,C 4,H 16) 117.25 -0.000335 0.06 117.31 45. A(C 3,C 4,C 5) 122.96 0.000294 -0.01 122.95 46. A(C 4,C 5,H 17) 119.75 0.000166 -0.02 119.72 47. A(C 4,C 5,C 6) 122.92 -0.000213 0.07 122.99 48. A(C 6,C 5,H 17) 117.33 0.000047 -0.04 117.29 49. A(C 7,C 6,H 18) 108.92 0.000126 -0.14 108.78 50. A(C 5,C 6,H 18) 110.35 -0.000107 0.03 110.38 51. A(H 18,C 6,H 19) 104.39 -0.000038 0.15 104.54 52. A(C 5,C 6,C 7) 113.90 0.000083 -0.05 113.85 53. A(C 7,C 6,H 19) 109.14 -0.000294 0.08 109.21 54. A(C 5,C 6,H 19) 109.71 0.000217 -0.04 109.67 55. A(C 6,C 7,C 8) 108.71 0.000104 0.02 108.73 56. A(C 2,C 7,C 8) 113.10 -0.000224 0.09 113.19 57. A(C 2,C 7,C 6) 109.68 -0.000009 0.07 109.75 58. A(C 8,C 7,H 20) 109.09 0.000257 -0.09 109.00 59. A(C 6,C 7,H 20) 107.74 -0.000082 -0.13 107.61 60. A(C 2,C 7,H 20) 108.38 -0.000041 0.03 108.41 61. A(C 7,C 8,C 9) 125.52 0.000039 -0.03 125.49 62. A(C 9,C 8,H 21) 119.02 -0.000074 0.04 119.07 63. A(C 7,C 8,H 21) 115.37 0.000036 -0.01 115.36 64. A(H 22,C 9,H 23) 116.81 -0.000297 0.15 116.96 65. A(C 8,C 9,H 23) 121.78 0.000086 -0.06 121.72 66. A(C 8,C 9,H 22) 121.41 0.000210 -0.09 121.32 67. D(C 2,C 1,C 0,H 10) -177.08 0.000035 -0.02 -177.10 68. D(C 2,C 1,C 0,H 11) 3.92 0.000032 -0.01 3.92 69. D(H 12,C 1,C 0,H 11) -179.66 0.000005 -0.01 -179.66 70. D(H 12,C 1,C 0,H 10) -0.66 0.000008 -0.02 -0.68 71. D(C 3,C 2,C 1,H 12) -64.38 0.000004 -0.42 -64.80 72. D(C 3,C 2,C 1,C 0) 112.17 -0.000008 -0.43 111.75 73. D(H 13,C 2,C 1,C 0) -132.75 0.000159 -0.52 -133.28 74. D(C 7,C 2,C 1,H 12) 169.79 0.000067 -0.41 169.38 75. D(C 7,C 2,C 1,C 0) -13.66 0.000055 -0.41 -14.07 76. D(H 14,C 3,C 2,C 7) -166.93 0.000049 -0.30 -167.24 77. D(H 14,C 3,C 2,C 1) 64.03 0.000028 -0.30 63.73 78. D(C 4,C 3,C 2,H 13) 71.88 -0.000017 -0.31 71.58 79. D(C 4,C 3,C 2,C 7) -43.68 0.000048 -0.31 -43.98 80. D(H 14,C 3,C 2,H 13) -51.38 -0.000017 -0.30 -51.68 81. D(C 4,C 3,C 2,C 1) -172.72 0.000027 -0.30 -173.02 82. D(H 16,C 4,C 3,H 14) -43.57 -0.000035 0.28 -43.29 83. D(H 16,C 4,C 3,C 2) -166.52 -0.000022 0.30 -166.22 84. D(C 5,C 4,C 3,H 15) -108.63 -0.000026 0.38 -108.25 85. D(C 5,C 4,C 3,H 14) 136.60 -0.000111 0.27 136.87 86. D(C 5,C 4,C 3,C 2) 13.65 -0.000098 0.29 13.94 87. D(H 17,C 5,C 4,H 16) 1.23 -0.000035 0.05 1.28 88. D(C 6,C 5,C 4,H 16) -178.54 -0.000044 0.00 -178.54 89. D(H 17,C 5,C 4,C 3) -178.94 0.000042 0.06 -178.88 90. D(C 6,C 5,C 4,C 3) 1.29 0.000033 0.01 1.30 91. D(H 19,C 6,C 5,C 4) -107.90 0.000175 -0.33 -108.23 92. D(H 18,C 6,C 5,H 17) -42.16 0.000149 -0.54 -42.70 93. D(H 18,C 6,C 5,C 4) 137.62 0.000158 -0.49 137.12 94. D(C 7,C 6,C 5,H 17) -165.01 0.000005 -0.35 -165.36 95. D(C 7,C 6,C 5,C 4) 14.76 0.000014 -0.30 14.46 96. D(C 6,C 7,C 2,C 3) 58.79 0.000032 0.11 58.90 97. D(C 6,C 7,C 2,C 1) -176.46 -0.000108 0.16 -176.30 98. D(C 8,C 7,C 6,H 19) -45.38 0.000228 0.01 -45.37 99. D(C 8,C 7,C 6,H 18) 68.01 0.000095 0.15 68.16 100. D(C 2,C 7,C 6,H 19) 78.75 0.000012 0.18 78.93 101. D(C 2,C 7,C 6,H 18) -167.86 -0.000121 0.33 -167.54 102. D(C 2,C 7,C 6,C 5) -44.23 -0.000106 0.23 -44.00 103. D(C 8,C 7,C 2,H 13) 64.59 -0.000149 0.38 64.97 104. D(C 8,C 7,C 6,C 5) -168.36 0.000110 0.06 -168.30 105. D(C 8,C 7,C 2,C 3) -179.68 0.000007 0.24 -179.43 106. D(C 8,C 7,C 2,C 1) -54.93 -0.000134 0.30 -54.63 107. D(C 6,C 7,C 2,H 13) -56.94 -0.000123 0.24 -56.70 108. D(H 21,C 8,C 7,C 6) 78.96 -0.000059 0.51 79.47 109. D(H 21,C 8,C 7,C 2) -43.11 0.000027 0.34 -42.77 110. D(C 9,C 8,C 7,H 20) 19.67 0.000022 0.30 19.97 111. D(C 9,C 8,C 7,C 6) -97.57 -0.000083 0.49 -97.07 112. D(C 9,C 8,C 7,C 2) 140.36 0.000004 0.33 140.69 113. D(H 23,C 9,C 8,H 21) 0.46 0.000024 -0.08 0.38 114. D(H 23,C 9,C 8,C 7) 176.88 0.000052 -0.07 176.80 115. D(H 22,C 9,C 8,H 21) -179.95 0.000016 -0.08 -180.03 116. D(H 22,C 9,C 8,C 7) -3.54 0.000045 -0.07 -3.61 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.823 %) Internal coordinates : 0.000 s ( 1.073 %) B/P matrices and projection : 0.002 s (29.310 %) Hessian update/contruction : 0.000 s ( 4.238 %) Making the step : 0.001 s (12.715 %) Converting the step to Cartesian: 0.000 s ( 1.198 %) Storing new data : 0.000 s ( 0.340 %) Checking convergence : 0.000 s ( 0.376 %) Final printing : 0.003 s (49.911 %) Total time : 0.006 s Time for energy+gradient : 5.098 s Time for complete geometry iter : 5.721 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.624807 0.802496 -0.180167 C 1.985307 -0.195878 0.453427 C 0.533180 -0.589210 0.337152 C 0.446016 -1.967388 -0.364404 C -0.960831 -2.386863 -0.685250 C -2.005588 -1.538207 -0.644157 C -1.863635 -0.082039 -0.301087 C -0.402127 0.432808 -0.346998 C -0.350512 1.800709 0.285059 C -0.381668 2.968560 -0.378881 H 3.706558 0.955206 -0.041082 H 2.103426 1.510111 -0.841719 H 2.578330 -0.863632 1.107078 H 0.143885 -0.733058 1.374186 H 0.937291 -2.737456 0.270394 H 1.053247 -1.937819 -1.299457 H -1.122959 -3.441330 -0.967293 H -3.019982 -1.907725 -0.872246 H -2.483317 0.538566 -0.983636 H -2.288409 0.108070 0.713608 H -0.107979 0.516797 -1.417870 H -0.341720 1.811437 1.391829 H -0.390856 3.001280 -1.481956 H -0.392460 3.934566 0.149264 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.960165 1.516497 -0.340467 1 C 6.0000 0 12.011 3.751686 -0.370155 0.856854 2 C 6.0000 0 12.011 1.007564 -1.113446 0.637126 3 C 6.0000 0 12.011 0.842848 -3.717825 -0.688625 4 C 6.0000 0 12.011 -1.815708 -4.510517 -1.294935 5 C 6.0000 0 12.011 -3.790012 -2.906791 -1.217281 6 C 6.0000 0 12.011 -3.521760 -0.155031 -0.568971 7 C 6.0000 0 12.011 -0.759910 0.817888 -0.655731 8 C 6.0000 0 12.011 -0.662371 3.402846 0.538683 9 C 6.0000 0 12.011 -0.721248 5.609766 -0.715982 10 H 1.0000 0 1.008 7.004379 1.805078 -0.077634 11 H 1.0000 0 1.008 3.974899 2.853696 -1.590619 12 H 1.0000 0 1.008 4.872337 -1.632028 2.092074 13 H 1.0000 0 1.008 0.271902 -1.385279 2.596835 14 H 1.0000 0 1.008 1.771223 -5.173041 0.510971 15 H 1.0000 0 1.008 1.990348 -3.661948 -2.455617 16 H 1.0000 0 1.008 -2.122086 -6.503170 -1.827919 17 H 1.0000 0 1.008 -5.706939 -3.605077 -1.648306 18 H 1.0000 0 1.008 -4.692788 1.017743 -1.858802 19 H 1.0000 0 1.008 -4.324466 0.204223 1.348524 20 H 1.0000 0 1.008 -0.204051 0.976606 -2.679386 21 H 1.0000 0 1.008 -0.645756 3.423119 2.630175 22 H 1.0000 0 1.008 -0.738612 5.671596 -2.800491 23 H 1.0000 0 1.008 -0.741642 7.435253 0.282069 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344303400086 0.00000000 0.00000000 C 2 1 0 1.508940853110 127.95711208 0.00000000 C 3 2 1 1.548920401296 108.72286159 111.74608269 C 4 3 2 1.502704092098 113.43859856 186.97842988 C 5 4 3 1.346633033191 122.94980652 13.93601055 C 6 5 4 1.502755894936 122.98015136 1.29966213 C 3 2 1 1.545115211414 116.37473707 345.93079854 C 8 3 2 1.507750788642 113.18864992 305.36633418 C 9 8 3 1.343750068805 125.49035218 140.68849202 H 1 2 3 1.101294828006 120.71227377 182.90128575 H 1 2 3 1.100094398929 122.39007289 3.91472903 H 2 1 3 1.106721188484 118.13590859 176.42117760 H 3 2 1 1.116996899949 107.30302173 226.72096590 H 4 3 2 1.112350418001 109.42914776 63.72935989 H 4 3 2 1.115314482948 108.99586182 309.59352782 H 5 4 3 1.103509986957 117.31352523 193.77873183 H 6 5 4 1.103432426132 119.72744265 181.11513276 H 7 6 5 1.111318781358 110.37979870 137.12130716 H 7 6 5 1.116323996720 109.66901852 251.77450718 H 8 3 2 1.113707451128 108.40655544 66.42336180 H 9 8 3 1.106856972409 115.35574256 317.22905461 H 10 9 8 1.103598076995 121.32020091 356.39097208 H 10 9 8 1.101009460874 121.71845333 176.80182519 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540365267061 0.00000000 0.00000000 C 2 1 0 2.851484964664 127.95711208 0.00000000 C 3 2 1 2.927035361693 108.72286159 111.74608269 C 4 3 2 2.839699194388 113.43859856 186.97842988 C 5 4 3 2.544767635623 122.94980652 13.93601055 C 6 5 4 2.839797087564 122.98015136 1.29966213 C 3 2 1 2.919844594928 116.37473707 345.93079854 C 8 3 2 2.849236068738 113.18864992 305.36633418 C 9 8 3 2.539319622480 125.49035218 140.68849202 H 1 2 3 2.081145617635 120.71227377 182.90128575 H 1 2 3 2.078877135436 122.39007289 3.91472903 H 2 1 3 2.091399952842 118.13590859 176.42117760 H 3 2 1 2.110818233342 107.30302173 226.72096590 H 4 3 2 2.102037654974 109.42914776 63.72935989 H 4 3 2 2.107638925967 108.99586182 309.59352782 H 5 4 3 2.085331661395 117.31352523 193.77873183 H 6 5 4 2.085185092677 119.72744265 181.11513276 H 7 6 5 2.100088144250 110.37979870 137.12130716 H 7 6 5 2.109546630524 109.66901852 251.77450718 H 8 3 2 2.104602075940 108.40655544 66.42336180 H 9 8 3 2.091656547275 115.35574256 317.22905461 H 10 9 8 2.085498127444 121.32020091 356.39097208 H 10 9 8 2.080606351908 121.71845333 176.80182519 ************************************************************ * 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 ... 4872 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12266 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.628611745419 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.565e-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 ... 104491 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6141850105877893 0.00e+00 2.88e-04 1.83e-03 1.99e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6142317928208740 -4.68e-05 1.41e-04 8.07e-04 1.96e-04 0.1 3 -388.6142365199245887 -4.73e-06 6.72e-05 8.06e-04 1.41e-04 0.1 4 -388.6142353403159859 1.18e-06 4.87e-05 6.06e-04 3.17e-04 0.1 5 -388.6142368500323983 -1.51e-06 1.76e-05 1.11e-04 1.83e-05 0.1 6 -388.6142368082521443 4.18e-08 1.10e-05 7.15e-05 2.25e-05 0.1 7 -388.6142368815063719 -7.33e-08 4.05e-06 4.91e-05 8.29e-06 0.1 8 -388.6142368751620779 6.34e-09 2.79e-06 3.36e-05 2.00e-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 : -388.61423688437480 Eh -10574.73099 eV Components: Nuclear Repulsion : 510.62861174541933 Eh 13894.91093 eV Electronic Energy : -899.24284862979414 Eh -24469.64192 eV One Electron Energy: -1535.47461474186753 Eh -41782.38844 eV Two Electron Energy: 636.23176611207339 Eh 17312.74652 eV Virial components: Potential Energy : -772.46890210624395 Eh -21019.94746 eV Kinetic Energy : 383.85466522186914 Eh 10445.21647 eV Virial Ratio : 2.01239941075030 DFT components: N(Alpha) : 37.000028112343 electrons N(Beta) : 37.000028112343 electrons N(Total) : 74.000056224685 electrons E(X) : -56.309805578573 Eh E(C) : -2.429032990349 Eh E(XC) : -58.738838568921 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.3443e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3646e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7864e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8303e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9999e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7313e-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: 14.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025381446 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639618330678 ------------------------- -------------------- ************************************************************ * 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 : 0.000692770 0.000148856 -0.000043338 2 C : 0.000579667 -0.000082906 0.000193676 3 C : 0.000172052 -0.000181939 0.000172591 4 C : 0.000158631 -0.000485624 -0.000054796 5 C : -0.000170212 -0.000502286 -0.000137685 6 C : -0.000461401 -0.000275608 -0.000121724 7 C : -0.000505530 0.000019302 -0.000017762 8 C : -0.000153256 0.000144032 -0.000045338 9 C : -0.000174186 0.000533900 0.000142086 10 C : -0.000132031 0.000651604 -0.000079584 11 H : 0.000117020 0.000029907 -0.000004685 12 H : 0.000172691 0.000041929 -0.000026524 13 H : 0.000128041 -0.000011682 0.000063395 14 H : 0.000042952 -0.000050447 0.000104799 15 H : 0.000044521 -0.000140320 0.000015285 16 H : 0.000050212 -0.000136236 -0.000066933 17 H : -0.000033397 -0.000117267 -0.000035323 18 H : -0.000110613 -0.000057596 -0.000028306 19 H : -0.000149400 0.000006036 -0.000047198 20 H : -0.000149325 0.000004103 0.000039698 21 H : -0.000036939 0.000060869 -0.000069606 22 H : -0.000046092 0.000144744 0.000093170 23 H : -0.000020690 0.000147970 -0.000049730 24 H : -0.000015483 0.000108658 0.000003832 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 ... 0.0017947040 RMS gradient ... 0.0002115079 MAX gradient ... 0.0006927697 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000074878 0.000028644 0.000097288 2 C : -0.000107238 0.000083714 -0.000286810 3 C : -0.000217442 0.000388427 -0.000120647 4 C : 0.000150164 -0.000486137 0.000028555 5 C : -0.000009139 0.000522415 0.000056041 6 C : -0.000057694 -0.000108386 -0.000074556 7 C : -0.000334924 -0.000370679 -0.000198785 8 C : 0.000543713 -0.000157096 0.000247362 9 C : -0.000032885 -0.000095514 0.000152923 10 C : 0.000015395 -0.000034284 -0.000006894 11 H : -0.000000624 -0.000045464 0.000005515 12 H : -0.000042128 -0.000015130 0.000017551 13 H : -0.000043835 -0.000057256 0.000008370 14 H : -0.000011789 0.000105362 0.000032050 15 H : -0.000053340 0.000053134 0.000079364 16 H : -0.000045211 0.000057523 -0.000009326 17 H : 0.000101077 -0.000042919 0.000004075 18 H : -0.000011750 0.000079231 -0.000023984 19 H : 0.000015448 -0.000009569 -0.000006797 20 H : 0.000182781 0.000133461 0.000062006 21 H : -0.000145505 -0.000064648 -0.000044170 22 H : 0.000021923 -0.000010237 -0.000014913 23 H : -0.000005966 0.000040956 0.000008099 24 H : 0.000014091 0.000004452 -0.000012318 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001203579 -0.0000221935 -0.0002816266 Norm of the Cartesian gradient ... 0.0013174206 RMS gradient ... 0.0001552595 MAX gradient ... 0.0005437132 ------- TIMINGS ------- Total SCF gradient time .... 0.726 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.029 sec ( 4.0%) RI-J Coulomb gradient .... 0.147 sec ( 20.2%) XC gradient .... 0.516 sec ( 71.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639618331 Eh Current gradient norm .... 0.001317421 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999747958 Lowest eigenvalues of augmented Hessian: -0.000007925 0.004893841 0.012863921 0.017221886 0.017684153 Length of the computed step .... 0.022456045 The final length of the internal step .... 0.022456045 Converting the step to Cartesian space: Initial RMS(Int)= 0.0020849914 Transforming coordinates: Iter 0: RMS(Cart)= 0.0039636183 RMS(Int)= 0.0020840265 done Storing new coordinates .... done The predicted energy change is .... -0.000003964 Previously predicted energy change .... -0.000013406 Actually observed energy change .... -0.000017269 Ratio of predicted to observed change .... 1.288111074 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000172686 0.0000050000 NO RMS gradient 0.0000880526 0.0001000000 YES MAX gradient 0.0005027750 0.0003000000 NO RMS step 0.0020849914 0.0020000000 NO MAX step 0.0060430728 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.10 Max(Dihed) 0.35 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) 1.3443 -0.000060 0.0002 1.3445 2. B(C 2,C 1) 1.5089 -0.000127 0.0004 1.5093 3. B(C 3,C 2) 1.5489 0.000040 0.0001 1.5490 4. B(C 4,C 3) 1.5027 -0.000098 0.0003 1.5030 5. B(C 5,C 4) 1.3466 -0.000070 0.0003 1.3469 6. B(C 6,C 5) 1.5028 -0.000153 0.0005 1.5033 7. B(C 7,C 2) 1.5451 -0.000503 0.0007 1.5458 8. B(C 7,C 6) 1.5502 0.000146 -0.0000 1.5502 9. B(C 8,C 7) 1.5078 -0.000031 0.0002 1.5080 10. B(C 9,C 8) 1.3438 0.000011 -0.0000 1.3437 11. B(H 10,C 0) 1.1013 -0.000007 -0.0000 1.1013 12. B(H 11,C 0) 1.1001 0.000002 0.0001 1.1002 13. B(H 12,C 1) 1.1067 0.000015 -0.0001 1.1066 14. B(H 13,C 2) 1.1170 0.000019 -0.0001 1.1169 15. B(H 14,C 3) 1.1124 -0.000015 -0.0000 1.1123 16. B(H 15,C 3) 1.1153 -0.000013 0.0000 1.1154 17. B(H 16,C 4) 1.1035 0.000026 -0.0000 1.1035 18. B(H 17,C 5) 1.1034 -0.000011 0.0000 1.1035 19. B(H 18,C 6) 1.1113 -0.000011 0.0001 1.1114 20. B(H 19,C 6) 1.1163 0.000010 -0.0000 1.1163 21. B(H 20,C 7) 1.1137 -0.000001 -0.0001 1.1137 22. B(H 21,C 8) 1.1069 -0.000013 0.0001 1.1069 23. B(H 22,C 9) 1.1036 -0.000009 0.0001 1.1037 24. B(H 23,C 9) 1.1010 -0.000001 0.0001 1.1011 25. A(C 1,C 0,H 11) 122.39 -0.000040 0.03 122.42 26. A(H 10,C 0,H 11) 116.89 0.000058 -0.05 116.84 27. A(C 1,C 0,H 10) 120.71 -0.000017 0.02 120.73 28. A(C 0,C 1,H 12) 118.14 -0.000018 -0.01 118.12 29. A(C 2,C 1,H 12) 113.82 -0.000159 0.07 113.90 30. A(C 0,C 1,C 2) 127.96 0.000177 -0.06 127.90 31. A(C 3,C 2,H 13) 106.64 0.000049 -0.05 106.59 32. A(C 1,C 2,C 3) 108.72 -0.000082 0.06 108.78 33. A(C 1,C 2,H 13) 107.30 0.000026 0.01 107.32 34. A(C 7,C 2,H 13) 106.58 -0.000075 0.05 106.63 35. A(C 3,C 2,C 7) 110.73 0.000049 -0.07 110.66 36. A(C 1,C 2,C 7) 116.37 0.000037 -0.01 116.37 37. A(C 2,C 3,C 4) 113.44 -0.000130 -0.02 113.42 38. A(C 2,C 3,H 15) 109.00 -0.000022 0.01 109.00 39. A(C 4,C 3,H 15) 109.76 -0.000023 0.02 109.78 40. A(C 4,C 3,H 14) 110.00 0.000078 -0.01 110.00 41. A(C 2,C 3,H 14) 109.43 0.000029 0.01 109.44 42. A(H 14,C 3,H 15) 104.85 0.000084 -0.01 104.84 43. A(C 5,C 4,H 16) 119.74 0.000008 -0.01 119.72 44. A(C 3,C 4,H 16) 117.31 -0.000222 0.06 117.38 45. A(C 3,C 4,C 5) 122.95 0.000215 -0.05 122.90 46. A(C 4,C 5,H 17) 119.73 0.000157 -0.03 119.69 47. A(C 4,C 5,C 6) 122.98 -0.000168 0.05 123.03 48. A(C 6,C 5,H 17) 117.29 0.000011 -0.01 117.28 49. A(C 7,C 6,H 18) 108.79 0.000005 -0.04 108.75 50. A(C 5,C 6,H 18) 110.38 0.000017 0.00 110.38 51. A(H 18,C 6,H 19) 104.54 0.000056 0.02 104.55 52. A(C 5,C 6,C 7) 113.84 -0.000001 -0.01 113.83 53. A(C 7,C 6,H 19) 109.21 -0.000227 0.10 109.31 54. A(C 5,C 6,H 19) 109.67 0.000151 -0.06 109.61 55. A(C 6,C 7,C 8) 108.73 0.000054 0.01 108.74 56. A(C 2,C 7,C 8) 113.19 -0.000164 0.08 113.27 57. A(C 2,C 7,C 6) 109.75 0.000069 -0.00 109.75 58. A(C 8,C 7,H 20) 109.00 0.000141 -0.07 108.93 59. A(C 6,C 7,H 20) 107.61 -0.000178 0.01 107.62 60. A(C 2,C 7,H 20) 108.41 0.000076 -0.04 108.37 61. A(C 7,C 8,C 9) 125.49 0.000058 -0.02 125.47 62. A(C 9,C 8,H 21) 119.07 -0.000018 0.01 119.08 63. A(C 7,C 8,H 21) 115.36 -0.000040 0.00 115.36 64. A(H 22,C 9,H 23) 116.96 -0.000036 0.04 117.00 65. A(C 8,C 9,H 23) 121.72 -0.000016 -0.01 121.71 66. A(C 8,C 9,H 22) 121.32 0.000052 -0.03 121.29 67. D(C 2,C 1,C 0,H 10) -177.10 0.000019 -0.02 -177.12 68. D(C 2,C 1,C 0,H 11) 3.91 0.000013 -0.01 3.91 69. D(H 12,C 1,C 0,H 11) -179.66 0.000012 -0.02 -179.69 70. D(H 12,C 1,C 0,H 10) -0.68 0.000018 -0.04 -0.71 71. D(C 3,C 2,C 1,H 12) -64.80 0.000044 -0.30 -65.11 72. D(C 3,C 2,C 1,C 0) 111.75 0.000046 -0.32 111.42 73. D(H 13,C 2,C 1,C 0) -133.28 0.000075 -0.35 -133.63 74. D(C 7,C 2,C 1,H 12) 169.38 0.000019 -0.25 169.13 75. D(C 7,C 2,C 1,C 0) -14.07 0.000022 -0.27 -14.34 76. D(H 14,C 3,C 2,C 7) -167.24 0.000037 -0.24 -167.48 77. D(H 14,C 3,C 2,C 1) 63.73 0.000015 -0.23 63.50 78. D(C 4,C 3,C 2,H 13) 71.57 0.000031 -0.26 71.32 79. D(C 4,C 3,C 2,C 7) -43.99 0.000067 -0.26 -44.24 80. D(H 14,C 3,C 2,H 13) -51.68 0.000000 -0.24 -51.92 81. D(C 4,C 3,C 2,C 1) -173.02 0.000046 -0.24 -173.26 82. D(H 16,C 4,C 3,H 14) -43.29 -0.000049 0.21 -43.08 83. D(H 16,C 4,C 3,C 2) -166.22 -0.000052 0.21 -166.01 84. D(C 5,C 4,C 3,H 15) -108.25 0.000051 0.21 -108.04 85. D(C 5,C 4,C 3,H 14) 136.87 -0.000081 0.22 137.09 86. D(C 5,C 4,C 3,C 2) 13.94 -0.000084 0.22 14.16 87. D(H 17,C 5,C 4,H 16) 1.28 -0.000049 0.04 1.32 88. D(C 6,C 5,C 4,H 16) -178.54 -0.000042 0.02 -178.52 89. D(H 17,C 5,C 4,C 3) -178.88 -0.000017 0.04 -178.85 90. D(C 6,C 5,C 4,C 3) 1.30 -0.000010 0.01 1.31 91. D(H 19,C 6,C 5,C 4) -108.23 0.000169 -0.25 -108.47 92. D(H 18,C 6,C 5,H 17) -42.70 0.000012 -0.24 -42.94 93. D(H 18,C 6,C 5,C 4) 137.12 0.000005 -0.22 136.90 94. D(C 7,C 6,C 5,H 17) -165.36 -0.000007 -0.20 -165.56 95. D(C 7,C 6,C 5,C 4) 14.46 -0.000014 -0.17 14.29 96. D(C 6,C 7,C 2,C 3) 58.90 -0.000006 0.12 59.01 97. D(C 6,C 7,C 2,C 1) -176.30 -0.000047 0.13 -176.18 98. D(C 8,C 7,C 6,H 19) -45.37 0.000115 -0.03 -45.40 99. D(C 8,C 7,C 6,H 18) 68.16 0.000065 0.03 68.19 100. D(C 2,C 7,C 6,H 19) 78.93 -0.000009 0.08 79.01 101. D(C 2,C 7,C 6,H 18) -167.54 -0.000059 0.13 -167.40 102. D(C 2,C 7,C 6,C 5) -44.01 -0.000034 0.11 -43.90 103. D(C 8,C 7,C 2,H 13) 64.97 -0.000040 0.25 65.22 104. D(C 8,C 7,C 6,C 5) -168.31 0.000090 -0.00 -168.31 105. D(C 8,C 7,C 2,C 3) -179.43 0.000001 0.18 -179.25 106. D(C 8,C 7,C 2,C 1) -54.63 -0.000041 0.19 -54.44 107. D(C 6,C 7,C 2,H 13) -56.70 -0.000046 0.18 -56.52 108. D(H 21,C 8,C 7,C 6) 79.47 0.000036 0.10 79.56 109. D(H 21,C 8,C 7,C 2) -42.77 0.000019 0.03 -42.74 110. D(C 9,C 8,C 7,H 20) 19.97 -0.000072 0.11 20.08 111. D(C 9,C 8,C 7,C 6) -97.07 0.000033 0.14 -96.94 112. D(C 9,C 8,C 7,C 2) 140.69 0.000017 0.07 140.76 113. D(H 23,C 9,C 8,H 21) 0.38 0.000008 -0.01 0.37 114. D(H 23,C 9,C 8,C 7) 176.80 0.000010 -0.05 176.75 115. D(H 22,C 9,C 8,H 21) 179.97 0.000006 -0.01 179.96 116. D(H 22,C 9,C 8,C 7) -3.61 0.000009 -0.05 -3.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.329 %) Internal coordinates : 0.000 s ( 0.391 %) B/P matrices and projection : 0.001 s (17.208 %) Hessian update/contruction : 0.000 s ( 4.790 %) Making the step : 0.001 s (14.124 %) Converting the step to Cartesian: 0.000 s ( 1.275 %) Storing new data : 0.000 s ( 0.391 %) Checking convergence : 0.000 s ( 0.473 %) Final printing : 0.003 s (60.979 %) Total time : 0.005 s Time for energy+gradient : 4.861 s Time for complete geometry iter : 5.480 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.625313 0.801155 -0.178484 C 1.985540 -0.196297 0.456771 C 0.533424 -0.590401 0.337743 C 0.446503 -1.966657 -0.367805 C -0.961031 -2.387261 -0.685466 C -2.005683 -1.538146 -0.642196 C -1.863582 -0.081192 -0.300278 C -0.401862 0.433012 -0.345890 C -0.349758 1.801775 0.284826 C -0.382534 2.968741 -0.380567 H 3.706551 0.955928 -0.037775 H 2.104956 1.506659 -0.843268 H 2.578212 -0.861581 1.113059 H 0.143022 -0.737982 1.373691 H 0.940778 -2.738027 0.263046 H 1.051084 -1.933368 -1.304493 H -1.124315 -3.441677 -0.966877 H -3.020586 -1.908187 -0.867273 H -2.482039 0.539039 -0.984359 H -2.290343 0.108943 0.713529 H -0.107377 0.517057 -1.416612 H -0.339814 1.813665 1.391652 H -0.392697 2.999438 -1.483743 H -0.393760 3.935362 0.146565 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.961122 1.513964 -0.337286 1 C 6.0000 0 12.011 3.752128 -0.370947 0.863171 2 C 6.0000 0 12.011 1.008026 -1.115696 0.638241 3 C 6.0000 0 12.011 0.843768 -3.716443 -0.695051 4 C 6.0000 0 12.011 -1.816086 -4.511270 -1.295343 5 C 6.0000 0 12.011 -3.790192 -2.906674 -1.213575 6 C 6.0000 0 12.011 -3.521660 -0.153430 -0.567444 7 C 6.0000 0 12.011 -0.759409 0.818273 -0.653638 8 C 6.0000 0 12.011 -0.660947 3.404862 0.538244 9 C 6.0000 0 12.011 -0.722885 5.610108 -0.719167 10 H 1.0000 0 1.008 7.004366 1.806442 -0.071385 11 H 1.0000 0 1.008 3.977791 2.847173 -1.593545 12 H 1.0000 0 1.008 4.872115 -1.628152 2.103377 13 H 1.0000 0 1.008 0.270273 -1.394584 2.595900 14 H 1.0000 0 1.008 1.777813 -5.174120 0.497086 15 H 1.0000 0 1.008 1.986261 -3.653535 -2.465134 16 H 1.0000 0 1.008 -2.124648 -6.503826 -1.827134 17 H 1.0000 0 1.008 -5.708081 -3.605951 -1.638909 18 H 1.0000 0 1.008 -4.690374 1.018636 -1.860170 19 H 1.0000 0 1.008 -4.328122 0.205873 1.348375 20 H 1.0000 0 1.008 -0.202914 0.977096 -2.677009 21 H 1.0000 0 1.008 -0.642156 3.427331 2.629841 22 H 1.0000 0 1.008 -0.742090 5.668116 -2.803868 23 H 1.0000 0 1.008 -0.744099 7.436756 0.276967 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344532367260 0.00000000 0.00000000 C 2 1 0 1.509346512006 127.89647200 0.00000000 C 3 2 1 1.549010532312 108.77754289 111.42411239 C 4 3 2 1.502986831595 113.41910525 186.73798192 C 5 4 3 1.346910149331 122.89663914 14.15548957 C 6 5 4 1.503268176182 123.02374044 1.31269745 C 3 2 1 1.545796888113 116.36675826 345.65881160 C 8 3 2 1.507989468284 113.26960124 305.56067014 C 9 8 3 1.343737960332 125.47274245 140.76234726 H 1 2 3 1.101285576442 120.73468548 182.88051638 H 1 2 3 1.100201317682 122.42194222 3.90606145 H 2 1 3 1.106606738994 118.12275037 176.40496443 H 3 2 1 1.116863138203 107.31673873 226.37457154 H 4 3 2 1.112336676571 109.44311412 63.50327669 H 4 3 2 1.115351916459 109.00108705 309.37244836 H 5 4 3 1.103469938584 117.37944154 193.99079993 H 6 5 4 1.103457612668 119.69529031 181.15050365 H 7 6 5 1.111369618501 110.38206600 136.89697521 H 7 6 5 1.116280519128 109.60373472 251.53082190 H 8 3 2 1.113656097064 108.37125627 66.55848543 H 9 8 3 1.106934249340 115.35776927 317.26326676 H 10 9 8 1.103650180237 121.28850078 356.33816171 H 10 9 8 1.101067254449 121.70785523 176.74700978 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540797952315 0.00000000 0.00000000 C 2 1 0 2.852251548881 127.89647200 0.00000000 C 3 2 1 2.927205684630 108.77754289 111.42411239 C 4 3 2 2.840233494604 113.41910525 186.73798192 C 5 4 3 2.545291309235 122.89663914 14.15548957 C 6 5 4 2.840765158824 123.02374044 1.31269745 C 3 2 1 2.921132777202 116.36675826 345.65881160 C 8 3 2 2.849687107895 113.26960124 305.56067014 C 9 8 3 2.539296740781 125.47274245 140.76234726 H 1 2 3 2.081128134714 120.73468548 182.88051638 H 1 2 3 2.079079182598 122.42194222 3.90606145 H 2 1 3 2.091183674650 118.12275037 176.40496443 H 3 2 1 2.110565460276 107.31673873 226.37457154 H 4 3 2 2.102011687435 109.44311412 63.50327669 H 4 3 2 2.107709665051 109.00108705 309.37244836 H 5 4 3 2.085255980939 117.37944154 193.99079993 H 6 5 4 2.085232688332 119.69529031 181.15050365 H 7 6 5 2.100184212528 110.38206600 136.89697521 H 7 6 5 2.109464469783 109.60373472 251.53082190 H 8 3 2 2.104505030822 108.37125627 66.55848543 H 9 8 3 2.091802579509 115.35776927 317.26326676 H 10 9 8 2.085596588301 121.28850078 356.33816171 H 10 9 8 2.080715565937 121.70785523 176.74700978 ************************************************************ * 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 ... 4872 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12264 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.556270775460 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.583e-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 ... 104493 Total number of batches ... 1642 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6142297047564398 0.00e+00 1.71e-04 9.57e-04 1.19e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6142454495956144 -1.57e-05 8.10e-05 3.96e-04 1.18e-04 0.1 3 -388.6142469673817459 -1.52e-06 3.08e-05 3.42e-04 5.22e-05 0.1 4 -388.6142467117867909 2.56e-07 2.19e-05 2.65e-04 1.33e-04 0.1 5 -388.6142470250493943 -3.13e-07 8.71e-06 4.87e-05 1.02e-05 0.1 6 -388.6142470184142894 6.64e-09 5.36e-06 3.44e-05 1.15e-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 : -388.61424703363514 Eh -10574.73127 eV Components: Nuclear Repulsion : 510.55627077546035 Eh 13892.94243 eV Electronic Energy : -899.17051780909549 Eh -24467.67370 eV One Electron Energy: -1535.33192609601133 Eh -41778.50569 eV Two Electron Energy: 636.16140828691584 Eh 17310.83199 eV Virial components: Potential Energy : -772.46402090504262 Eh -21019.81464 eV Kinetic Energy : 383.84977387140748 Eh 10445.08336 eV Virial Ratio : 2.01241233807220 DFT components: N(Alpha) : 37.000028699786 electrons N(Beta) : 37.000028699786 electrons N(Total) : 74.000057399572 electrons E(X) : -56.308671830472 Eh E(C) : -2.428923400428 Eh E(XC) : -58.737595230900 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.6351e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4388e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3613e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0023e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1508e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9969e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025376608 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639623642071 ------------------------- -------------------- ************************************************************ * 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 : 0.000692713 0.000148704 -0.000042858 2 C : 0.000579334 -0.000082842 0.000194624 3 C : 0.000172112 -0.000182269 0.000172496 4 C : 0.000158432 -0.000485363 -0.000056109 5 C : -0.000170056 -0.000502144 -0.000137717 6 C : -0.000461340 -0.000275546 -0.000121049 7 C : -0.000505574 0.000019420 -0.000017569 8 C : -0.000153148 0.000144059 -0.000045135 9 C : -0.000174123 0.000534343 0.000141733 10 C : -0.000131998 0.000651146 -0.000080040 11 H : 0.000117013 0.000029916 -0.000004571 12 H : 0.000172940 0.000041943 -0.000026543 13 H : 0.000127977 -0.000011632 0.000063770 14 H : 0.000042867 -0.000050766 0.000104695 15 H : 0.000044559 -0.000140312 0.000014803 16 H : 0.000050155 -0.000136237 -0.000067405 17 H : -0.000033458 -0.000117245 -0.000035292 18 H : -0.000110659 -0.000057626 -0.000028083 19 H : -0.000149362 0.000006089 -0.000047125 20 H : -0.000149375 0.000004098 0.000039785 21 H : -0.000036921 0.000060961 -0.000069416 22 H : -0.000046021 0.000144832 0.000093080 23 H : -0.000020636 0.000147926 -0.000049801 24 H : -0.000015431 0.000108546 0.000003729 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 ... 0.0017944916 RMS gradient ... 0.0002114829 MAX gradient ... 0.0006927131 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000159598 0.000105176 0.000028678 2 C : 0.000018710 -0.000131285 0.000009859 3 C : -0.000222177 0.000251941 0.000019112 4 C : 0.000134687 -0.000380202 0.000044746 5 C : 0.000100807 0.000065006 0.000015502 6 C : -0.000187035 -0.000086729 -0.000048697 7 C : -0.000356773 -0.000009587 -0.000056013 8 C : 0.000359866 -0.000143452 0.000064779 9 C : -0.000013128 0.000127456 -0.000007128 10 C : -0.000008834 -0.000004696 -0.000009457 11 H : -0.000022508 0.000005781 -0.000021349 12 H : -0.000001767 0.000050083 -0.000039674 13 H : -0.000007595 0.000002887 -0.000035891 14 H : 0.000021193 0.000003331 -0.000021793 15 H : -0.000052738 0.000039151 0.000050405 16 H : -0.000029622 0.000040832 -0.000023452 17 H : 0.000048493 -0.000025794 -0.000021194 18 H : -0.000002698 0.000039711 -0.000008594 19 H : 0.000053397 0.000043339 -0.000033680 20 H : 0.000085417 0.000031502 0.000032298 21 H : -0.000109859 0.000000187 0.000005580 22 H : 0.000028303 -0.000030540 0.000034775 23 H : 0.000006351 -0.000019495 -0.000028153 24 H : -0.000002088 0.000025399 0.000049339 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001032209 -0.0000183335 -0.0002765994 Norm of the Cartesian gradient ... 0.0008665292 RMS gradient ... 0.0001021214 MAX gradient ... 0.0003802023 ------- TIMINGS ------- Total SCF gradient time .... 0.726 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.031 sec ( 4.2%) RI-J Coulomb gradient .... 0.147 sec ( 20.2%) XC gradient .... 0.514 sec ( 70.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639623642 Eh Current gradient norm .... 0.000866529 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999840727 Lowest eigenvalues of augmented Hessian: -0.000003427 0.004435154 0.009644168 0.017320602 0.017797034 Length of the computed step .... 0.017849973 The final length of the internal step .... 0.017849973 Converting the step to Cartesian space: Initial RMS(Int)= 0.0016573284 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031861553 RMS(Int)= 0.0016568017 done Storing new coordinates .... done The predicted energy change is .... -0.000001714 Previously predicted energy change .... -0.000003964 Actually observed energy change .... -0.000005311 Ratio of predicted to observed change .... 1.339754923 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000053114 0.0000050000 NO RMS gradient 0.0000566268 0.0001000000 YES MAX gradient 0.0002056691 0.0003000000 YES RMS step 0.0016573284 0.0020000000 YES MAX step 0.0050378951 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.07 Max(Dihed) 0.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3445 0.000204 -0.0000 1.3445 2. B(C 2,C 1) 1.5093 0.000146 0.0000 1.5094 3. B(C 3,C 2) 1.5490 0.000154 -0.0003 1.5488 4. B(C 4,C 3) 1.5030 0.000023 0.0001 1.5031 5. B(C 5,C 4) 1.3469 0.000197 0.0000 1.3469 6. B(C 6,C 5) 1.5033 0.000119 0.0001 1.5034 7. B(C 7,C 2) 1.5458 -0.000105 0.0005 1.5463 8. B(C 7,C 6) 1.5502 0.000206 -0.0004 1.5498 9. B(C 8,C 7) 1.5080 0.000107 -0.0000 1.5080 10. B(C 9,C 8) 1.3437 -0.000008 -0.0000 1.3437 11. B(H 10,C 0) 1.1013 -0.000024 0.0000 1.1013 12. B(H 11,C 0) 1.1002 0.000059 -0.0000 1.1002 13. B(H 12,C 1) 1.1066 -0.000028 -0.0000 1.1066 14. B(H 13,C 2) 1.1169 -0.000029 -0.0000 1.1168 15. B(H 14,C 3) 1.1123 -0.000022 0.0000 1.1124 16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154 17. B(H 16,C 4) 1.1035 0.000023 -0.0001 1.1034 18. B(H 17,C 5) 1.1035 -0.000010 0.0000 1.1035 19. B(H 18,C 6) 1.1114 0.000014 0.0000 1.1114 20. B(H 19,C 6) 1.1163 0.000002 -0.0000 1.1163 21. B(H 20,C 7) 1.1137 -0.000035 0.0000 1.1137 22. B(H 21,C 8) 1.1069 0.000036 -0.0000 1.1069 23. B(H 22,C 9) 1.1037 0.000026 -0.0000 1.1036 24. B(H 23,C 9) 1.1011 0.000047 -0.0000 1.1010 25. A(C 1,C 0,H 11) 122.42 0.000025 0.00 122.43 26. A(H 10,C 0,H 11) 116.84 -0.000035 -0.01 116.82 27. A(C 1,C 0,H 10) 120.73 0.000010 0.01 120.74 28. A(C 0,C 1,H 12) 118.12 -0.000054 0.01 118.13 29. A(C 2,C 1,H 12) 113.89 -0.000047 0.04 113.93 30. A(C 0,C 1,C 2) 127.90 0.000101 -0.05 127.85 31. A(C 3,C 2,H 13) 106.59 -0.000024 -0.01 106.58 32. A(C 1,C 2,C 3) 108.78 -0.000035 0.04 108.82 33. A(C 1,C 2,H 13) 107.32 0.000015 0.01 107.33 34. A(C 7,C 2,H 13) 106.63 -0.000017 0.03 106.66 35. A(C 3,C 2,C 7) 110.66 0.000044 -0.06 110.60 36. A(C 1,C 2,C 7) 116.37 0.000014 -0.01 116.36 37. A(C 2,C 3,C 4) 113.42 -0.000037 -0.01 113.41 38. A(C 2,C 3,H 15) 109.00 -0.000021 0.02 109.02 39. A(C 4,C 3,H 15) 109.78 -0.000033 0.02 109.80 40. A(C 4,C 3,H 14) 110.00 0.000035 -0.01 109.98 41. A(C 2,C 3,H 14) 109.44 0.000005 0.01 109.46 42. A(H 14,C 3,H 15) 104.84 0.000059 -0.03 104.81 43. A(C 5,C 4,H 16) 119.72 0.000015 -0.00 119.72 44. A(C 3,C 4,H 16) 117.38 -0.000096 0.05 117.43 45. A(C 3,C 4,C 5) 122.90 0.000081 -0.05 122.85 46. A(C 4,C 5,H 17) 119.70 0.000070 -0.03 119.67 47. A(C 4,C 5,C 6) 123.02 -0.000072 0.03 123.05 48. A(C 6,C 5,H 17) 117.28 0.000001 -0.00 117.28 49. A(C 7,C 6,H 18) 108.75 -0.000043 0.01 108.76 50. A(C 5,C 6,H 18) 110.38 0.000062 -0.02 110.37 51. A(H 18,C 6,H 19) 104.55 0.000043 -0.02 104.53 52. A(C 5,C 6,C 7) 113.82 -0.000030 0.01 113.84 53. A(C 7,C 6,H 19) 109.31 -0.000081 0.07 109.38 54. A(C 5,C 6,H 19) 109.60 0.000053 -0.05 109.55 55. A(C 6,C 7,C 8) 108.74 -0.000003 0.02 108.76 56. A(C 2,C 7,C 8) 113.27 -0.000056 0.05 113.32 57. A(C 2,C 7,C 6) 109.75 0.000059 -0.02 109.73 58. A(C 8,C 7,H 20) 108.93 0.000022 -0.04 108.90 59. A(C 6,C 7,H 20) 107.62 -0.000105 0.04 107.66 60. A(C 2,C 7,H 20) 108.37 0.000079 -0.05 108.32 61. A(C 7,C 8,C 9) 125.47 0.000067 -0.02 125.45 62. A(C 9,C 8,H 21) 119.08 -0.000001 0.00 119.08 63. A(C 7,C 8,H 21) 115.36 -0.000066 0.01 115.37 64. A(H 22,C 9,H 23) 117.00 0.000037 0.00 117.01 65. A(C 8,C 9,H 23) 121.71 -0.000033 0.01 121.71 66. A(C 8,C 9,H 22) 121.29 -0.000004 -0.01 121.28 67. D(C 2,C 1,C 0,H 10) -177.12 0.000002 -0.01 -177.13 68. D(C 2,C 1,C 0,H 11) 3.91 -0.000002 0.00 3.91 69. D(H 12,C 1,C 0,H 11) -179.69 0.000005 -0.02 -179.71 70. D(H 12,C 1,C 0,H 10) -0.71 0.000010 -0.03 -0.74 71. D(C 3,C 2,C 1,H 12) -65.11 0.000050 -0.27 -65.38 72. D(C 3,C 2,C 1,C 0) 111.42 0.000057 -0.29 111.14 73. D(H 13,C 2,C 1,C 0) -133.63 0.000019 -0.27 -133.90 74. D(C 7,C 2,C 1,H 12) 169.13 0.000011 -0.22 168.91 75. D(C 7,C 2,C 1,C 0) -14.34 0.000018 -0.24 -14.58 76. D(H 14,C 3,C 2,C 7) -167.48 0.000028 -0.21 -167.69 77. D(H 14,C 3,C 2,C 1) 63.50 0.000005 -0.19 63.32 78. D(C 4,C 3,C 2,H 13) 71.31 0.000040 -0.22 71.09 79. D(C 4,C 3,C 2,C 7) -44.25 0.000051 -0.22 -44.47 80. D(H 14,C 3,C 2,H 13) -51.92 0.000017 -0.21 -52.13 81. D(C 4,C 3,C 2,C 1) -173.26 0.000027 -0.20 -173.46 82. D(H 16,C 4,C 3,H 14) -43.08 -0.000039 0.19 -42.89 83. D(H 16,C 4,C 3,C 2) -166.01 -0.000045 0.19 -165.82 84. D(C 5,C 4,C 3,H 15) -108.04 0.000037 0.15 -107.89 85. D(C 5,C 4,C 3,H 14) 137.09 -0.000035 0.18 137.27 86. D(C 5,C 4,C 3,C 2) 14.16 -0.000041 0.18 14.33 87. D(H 17,C 5,C 4,H 16) 1.32 -0.000024 0.02 1.34 88. D(C 6,C 5,C 4,H 16) -178.52 -0.000015 0.01 -178.51 89. D(H 17,C 5,C 4,C 3) -178.85 -0.000029 0.03 -178.82 90. D(C 6,C 5,C 4,C 3) 1.31 -0.000020 0.02 1.33 91. D(H 19,C 6,C 5,C 4) -108.47 0.000081 -0.20 -108.66 92. D(H 18,C 6,C 5,H 17) -42.94 -0.000027 -0.14 -43.08 93. D(H 18,C 6,C 5,C 4) 136.90 -0.000036 -0.13 136.77 94. D(C 7,C 6,C 5,H 17) -165.56 0.000003 -0.15 -165.71 95. D(C 7,C 6,C 5,C 4) 14.28 -0.000006 -0.14 14.15 96. D(C 6,C 7,C 2,C 3) 59.01 -0.000021 0.10 59.11 97. D(C 6,C 7,C 2,C 1) -176.18 -0.000020 0.10 -176.08 98. D(C 8,C 7,C 6,H 19) -45.40 0.000026 0.01 -45.39 99. D(C 8,C 7,C 6,H 18) 68.19 0.000013 0.02 68.21 100. D(C 2,C 7,C 6,H 19) 79.01 -0.000007 0.07 79.08 101. D(C 2,C 7,C 6,H 18) -167.40 -0.000021 0.08 -167.32 102. D(C 2,C 7,C 6,C 5) -43.90 0.000006 0.07 -43.83 103. D(C 8,C 7,C 2,H 13) 65.22 -0.000005 0.16 65.38 104. D(C 8,C 7,C 6,C 5) -168.31 0.000040 0.02 -168.29 105. D(C 8,C 7,C 2,C 3) -179.25 -0.000020 0.14 -179.11 106. D(C 8,C 7,C 2,C 1) -54.44 -0.000020 0.14 -54.30 107. D(C 6,C 7,C 2,H 13) -56.52 -0.000005 0.12 -56.40 108. D(H 21,C 8,C 7,C 6) 79.56 0.000047 -0.05 79.51 109. D(H 21,C 8,C 7,C 2) -42.74 0.000011 -0.07 -42.81 110. D(C 9,C 8,C 7,H 20) 20.08 -0.000058 0.01 20.09 111. D(C 9,C 8,C 7,C 6) -96.94 0.000058 -0.03 -96.97 112. D(C 9,C 8,C 7,C 2) 140.76 0.000022 -0.05 140.72 113. D(H 23,C 9,C 8,H 21) 0.37 0.000001 0.01 0.37 114. D(H 23,C 9,C 8,C 7) 176.75 -0.000012 -0.02 176.73 115. D(H 22,C 9,C 8,H 21) 179.96 0.000004 0.00 179.96 116. D(H 22,C 9,C 8,C 7) -3.66 -0.000009 -0.02 -3.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.346 %) Internal coordinates : 0.000 s ( 0.407 %) B/P matrices and projection : 0.001 s (16.429 %) Hessian update/contruction : 0.000 s ( 4.662 %) Making the step : 0.001 s (13.457 %) Converting the step to Cartesian: 0.000 s ( 1.181 %) Storing new data : 0.000 s ( 0.346 %) Checking convergence : 0.000 s ( 0.407 %) Final printing : 0.003 s (62.744 %) Total time : 0.005 s Time for energy+gradient : 4.550 s Time for complete geometry iter : 5.167 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.625059 0.800062 -0.177642 C 1.985145 -0.196271 0.459192 C 0.533356 -0.591103 0.338058 C 0.446947 -1.965479 -0.370664 C -0.960924 -2.387415 -0.685633 C -2.005502 -1.538287 -0.640430 C -1.863369 -0.080976 -0.299557 C -0.402032 0.433229 -0.345223 C -0.349732 1.802288 0.284779 C -0.381822 2.968702 -0.381611 H 3.705917 0.956366 -0.035568 H 2.105240 1.503407 -0.845099 H 2.577284 -0.859541 1.117958 H 0.142019 -0.741182 1.373254 H 0.943933 -2.737875 0.256855 H 1.049375 -1.929254 -1.308644 H -1.124843 -3.441881 -0.966279 H -3.020777 -1.908938 -0.862947 H -2.481899 0.538510 -0.984293 H -2.291489 0.109221 0.713659 H -0.106792 0.517284 -1.415748 H -0.340730 1.815036 1.391597 H -0.391089 2.998304 -1.484825 H -0.393273 3.935795 0.144607 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.960642 1.511897 -0.335695 1 C 6.0000 0 12.011 3.751381 -0.370898 0.867748 2 C 6.0000 0 12.011 1.007898 -1.117023 0.638836 3 C 6.0000 0 12.011 0.844608 -3.714218 -0.700454 4 C 6.0000 0 12.011 -1.815883 -4.511560 -1.295658 5 C 6.0000 0 12.011 -3.789850 -2.906942 -1.210238 6 C 6.0000 0 12.011 -3.521256 -0.153023 -0.566080 7 C 6.0000 0 12.011 -0.759730 0.818684 -0.652377 8 C 6.0000 0 12.011 -0.660898 3.405831 0.538154 9 C 6.0000 0 12.011 -0.721540 5.610033 -0.721141 10 H 1.0000 0 1.008 7.003168 1.807271 -0.067213 11 H 1.0000 0 1.008 3.978327 2.841028 -1.597006 12 H 1.0000 0 1.008 4.870361 -1.624297 2.112634 13 H 1.0000 0 1.008 0.268377 -1.400632 2.595073 14 H 1.0000 0 1.008 1.783775 -5.173834 0.485386 15 H 1.0000 0 1.008 1.983030 -3.645762 -2.472980 16 H 1.0000 0 1.008 -2.125645 -6.504213 -1.826003 17 H 1.0000 0 1.008 -5.708442 -3.607371 -1.630733 18 H 1.0000 0 1.008 -4.690110 1.017637 -1.860044 19 H 1.0000 0 1.008 -4.330287 0.206398 1.348621 20 H 1.0000 0 1.008 -0.201808 0.977524 -2.675376 21 H 1.0000 0 1.008 -0.643886 3.429921 2.629738 22 H 1.0000 0 1.008 -0.739052 5.665973 -2.805913 23 H 1.0000 0 1.008 -0.743178 7.437575 0.273268 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344516790496 0.00000000 0.00000000 C 2 1 0 1.509389708443 127.85101183 0.00000000 C 3 2 1 1.548762023122 108.81530516 111.13583170 C 4 3 2 1.503108551187 113.40624252 186.53833938 C 5 4 3 1.346924145702 122.84680211 14.33387837 C 6 5 4 1.503380537352 123.05129987 1.33069938 C 3 2 1 1.546311460810 116.36010224 345.42177833 C 8 3 2 1.507965910319 113.31752926 305.69715217 C 9 8 3 1.343736159847 125.45489732 140.71615860 H 1 2 3 1.101304132180 120.74218375 182.87156461 H 1 2 3 1.100184560013 122.42675717 3.90821291 H 2 1 3 1.106583722230 118.12898636 176.38660701 H 3 2 1 1.116825722594 107.32509824 226.10209898 H 4 3 2 1.112371538024 109.45763222 63.31551898 H 4 3 2 1.115364381994 109.01850168 309.20097065 H 5 4 3 1.103418158563 117.43192823 194.18089026 H 6 5 4 1.103484723175 119.67075555 181.18134605 H 7 6 5 1.111398789809 110.36519850 136.76905407 H 7 6 5 1.116274835739 109.55488467 251.33582404 H 8 3 2 1.113667369975 108.32404128 66.64614437 H 9 8 3 1.106928576161 115.37105233 317.19104060 H 10 9 8 1.103649828795 121.27931337 356.31469223 H 10 9 8 1.101048312210 121.71304219 176.72822840 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540768516497 0.00000000 0.00000000 C 2 1 0 2.852333178316 127.85101183 0.00000000 C 3 2 1 2.926736070318 108.81530516 111.13583170 C 4 3 2 2.840463511299 113.40624252 186.53833938 C 5 4 3 2.545317758542 122.84680211 14.33387837 C 6 5 4 2.840977490663 123.05129987 1.33069938 C 3 2 1 2.922105178674 116.36010224 345.42177833 C 8 3 2 2.849642589792 113.31752926 305.69715217 C 9 8 3 2.539293338358 125.45489732 140.71615860 H 1 2 3 2.081163199977 120.74218375 182.87156461 H 1 2 3 2.079047515194 122.42675717 3.90821291 H 2 1 3 2.091140179270 118.12898636 176.38660701 H 3 2 1 2.110494755021 107.32509824 226.10209898 H 4 3 2 2.102077566035 109.45763222 63.31551898 H 4 3 2 2.107733221499 109.01850168 309.20097065 H 5 4 3 2.085158130879 117.43192823 194.18089026 H 6 5 4 2.085283919766 119.67075555 181.18134605 H 7 6 5 2.100239338311 110.36519850 136.76905407 H 7 6 5 2.109453729734 109.55488467 251.33582404 H 8 3 2 2.104526333537 108.32404128 66.64614437 H 9 8 3 2.091791858756 115.37105233 317.19104060 H 10 9 8 2.085595924171 121.27931337 356.31469223 H 10 9 8 2.080679770292 121.71304219 176.72822840 ************************************************************ * 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 ... 4871 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12265 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.561682909406 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.590e-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 ... 104490 Total number of batches ... 1642 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6142370252838987 0.00e+00 1.33e-04 8.13e-04 9.53e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6142475498207318 -1.05e-05 6.52e-05 3.45e-04 9.47e-05 0.1 3 -388.6142486302898646 -1.08e-06 9.12e-06 7.89e-05 7.40e-06 0.1 4 -388.6142486237616254 6.53e-09 4.62e-06 4.07e-05 1.57e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61424863908854 Eh -10574.73131 eV Components: Nuclear Repulsion : 510.56168290940610 Eh 13893.08970 eV Electronic Energy : -899.17593154849465 Eh -24467.82102 eV One Electron Energy: -1535.34338667097040 Eh -41778.81755 eV Two Electron Energy: 636.16745512247576 Eh 17310.99653 eV Virial components: Potential Energy : -772.46372769360596 Eh -21019.80666 eV Kinetic Energy : 383.84947905451742 Eh 10445.07534 eV Virial Ratio : 2.01241311984142 DFT components: N(Alpha) : 37.000029716211 electrons N(Beta) : 37.000029716211 electrons N(Total) : 74.000059432421 electrons E(X) : -56.308611471681 Eh E(C) : -2.428916505745 Eh E(XC) : -58.737527977426 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.5282e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0654e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6198e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.4633e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5748e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0279e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025377314 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639625953000 ------------------------- -------------------- ************************************************************ * 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 : 0.000692806 0.000148497 -0.000042563 2 C : 0.000579221 -0.000082851 0.000195399 3 C : 0.000172067 -0.000182480 0.000172397 4 C : 0.000158322 -0.000485149 -0.000057200 5 C : -0.000169939 -0.000502111 -0.000137771 6 C : -0.000461296 -0.000275614 -0.000120488 7 C : -0.000505689 0.000019399 -0.000017336 8 C : -0.000153115 0.000144061 -0.000045021 9 C : -0.000174238 0.000534703 0.000141555 10 C : -0.000131874 0.000651098 -0.000080403 11 H : 0.000117085 0.000029925 -0.000004476 12 H : 0.000173096 0.000041990 -0.000026557 13 H : 0.000127956 -0.000011608 0.000064106 14 H : 0.000042782 -0.000050969 0.000104590 15 H : 0.000044632 -0.000140330 0.000014422 16 H : 0.000050134 -0.000136238 -0.000067802 17 H : -0.000033495 -0.000117268 -0.000035268 18 H : -0.000110702 -0.000057676 -0.000027902 19 H : -0.000149405 0.000006124 -0.000047091 20 H : -0.000149398 0.000004109 0.000039847 21 H : -0.000036916 0.000061023 -0.000069247 22 H : -0.000046038 0.000144903 0.000093031 23 H : -0.000020611 0.000147951 -0.000049881 24 H : -0.000015385 0.000108510 0.000003660 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 ... 0.0017946426 RMS gradient ... 0.0002115007 MAX gradient ... 0.0006928058 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000088709 0.000083811 0.000004466 2 C : 0.000072870 -0.000136291 0.000084102 3 C : -0.000136108 0.000060538 0.000066054 4 C : 0.000078076 -0.000127602 0.000040646 5 C : 0.000070584 -0.000131992 -0.000010211 6 C : -0.000123977 -0.000044958 -0.000004200 7 C : -0.000164691 0.000144183 0.000023882 8 C : 0.000102332 -0.000072546 -0.000047021 9 C : 0.000007205 0.000155984 -0.000062171 10 C : -0.000023871 0.000009563 -0.000008680 11 H : -0.000018170 0.000018262 -0.000016148 12 H : 0.000014774 0.000042108 -0.000038642 13 H : 0.000010703 0.000011782 -0.000041358 14 H : 0.000033802 -0.000029966 -0.000022638 15 H : -0.000037107 0.000012843 0.000029524 16 H : -0.000022857 0.000001459 -0.000020879 17 H : 0.000009591 -0.000001808 -0.000025252 18 H : 0.000002606 0.000000953 -0.000002954 19 H : 0.000041969 0.000046438 -0.000021404 20 H : -0.000003381 -0.000027130 0.000000043 21 H : -0.000031514 0.000027499 0.000021542 22 H : 0.000022195 -0.000028669 0.000032791 23 H : 0.000012308 -0.000029831 -0.000025108 24 H : -0.000006049 0.000015371 0.000043616 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000902711 -0.0000138239 -0.0002733306 Norm of the Cartesian gradient ... 0.0005083390 RMS gradient ... 0.0000599083 MAX gradient ... 0.0001646909 ------- TIMINGS ------- Total SCF gradient time .... 0.745 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.047 sec ( 6.3%) RI-J Coulomb gradient .... 0.146 sec ( 19.6%) XC gradient .... 0.507 sec ( 68.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639625953 Eh Current gradient norm .... 0.000508339 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999908054 Lowest eigenvalues of augmented Hessian: -0.000001511 0.003857062 0.007546046 0.017213636 0.017912061 Length of the computed step .... 0.013561586 The final length of the internal step .... 0.013561586 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012591617 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025160009 RMS(Int)= 0.0012589698 done Storing new coordinates .... done The predicted energy change is .... -0.000000755 Previously predicted energy change .... -0.000001714 Actually observed energy change .... -0.000002311 Ratio of predicted to observed change .... 1.348244356 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000023109 0.0000050000 YES RMS gradient 0.0000434425 0.0001000000 YES MAX gradient 0.0001770137 0.0003000000 YES RMS step 0.0012591617 0.0020000000 YES MAX step 0.0041752074 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3445 0.000176 -0.0001 1.3444 2. B(C 2,C 1) 1.5094 0.000168 -0.0001 1.5092 3. B(C 3,C 2) 1.5488 0.000102 -0.0003 1.5485 4. B(C 4,C 3) 1.5031 0.000049 0.0000 1.5031 5. B(C 5,C 4) 1.3469 0.000177 -0.0001 1.3468 6. B(C 6,C 5) 1.5034 0.000169 -0.0001 1.5033 7. B(C 7,C 2) 1.5463 0.000093 0.0002 1.5465 8. B(C 7,C 6) 1.5498 0.000114 -0.0003 1.5495 9. B(C 8,C 7) 1.5080 0.000104 -0.0001 1.5078 10. B(C 9,C 8) 1.3437 -0.000012 0.0000 1.3437 11. B(H 10,C 0) 1.1013 -0.000018 0.0000 1.1013 12. B(H 11,C 0) 1.1002 0.000045 -0.0001 1.1001 13. B(H 12,C 1) 1.1066 -0.000027 0.0000 1.1066 14. B(H 13,C 2) 1.1168 -0.000029 0.0000 1.1168 15. B(H 14,C 3) 1.1124 -0.000009 0.0000 1.1124 16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154 17. B(H 16,C 4) 1.1034 0.000007 -0.0000 1.1034 18. B(H 17,C 5) 1.1035 -0.000003 0.0000 1.1035 19. B(H 18,C 6) 1.1114 0.000015 0.0000 1.1114 20. B(H 19,C 6) 1.1163 -0.000003 0.0000 1.1163 21. B(H 20,C 7) 1.1137 -0.000027 0.0000 1.1137 22. B(H 21,C 8) 1.1069 0.000034 -0.0000 1.1069 23. B(H 22,C 9) 1.1036 0.000022 -0.0000 1.1036 24. B(H 23,C 9) 1.1010 0.000035 -0.0000 1.1010 25. A(C 1,C 0,H 11) 122.43 0.000035 -0.00 122.42 26. A(H 10,C 0,H 11) 116.82 -0.000046 0.00 116.83 27. A(C 1,C 0,H 10) 120.74 0.000011 0.00 120.74 28. A(C 0,C 1,H 12) 118.13 -0.000032 0.01 118.14 29. A(C 2,C 1,H 12) 113.93 0.000019 0.01 113.95 30. A(C 0,C 1,C 2) 127.85 0.000014 -0.02 127.83 31. A(C 3,C 2,H 13) 106.58 -0.000041 0.01 106.59 32. A(C 1,C 2,C 3) 108.82 0.000004 0.02 108.84 33. A(C 1,C 2,H 13) 107.33 0.000003 0.00 107.33 34. A(C 7,C 2,H 13) 106.66 0.000020 0.00 106.66 35. A(C 3,C 2,C 7) 110.60 0.000023 -0.04 110.57 36. A(C 1,C 2,C 7) 116.36 -0.000013 0.00 116.36 37. A(C 2,C 3,C 4) 113.41 0.000020 -0.01 113.39 38. A(C 2,C 3,H 15) 109.02 0.000007 0.01 109.03 39. A(C 4,C 3,H 15) 109.80 -0.000042 0.02 109.82 40. A(C 4,C 3,H 14) 109.98 0.000001 -0.00 109.98 41. A(C 2,C 3,H 14) 109.46 -0.000011 0.01 109.47 42. A(H 14,C 3,H 15) 104.81 0.000026 -0.02 104.79 43. A(C 5,C 4,H 16) 119.72 0.000016 -0.00 119.72 44. A(C 3,C 4,H 16) 117.43 -0.000005 0.03 117.46 45. A(C 3,C 4,C 5) 122.85 -0.000012 -0.03 122.82 46. A(C 4,C 5,H 17) 119.67 -0.000005 -0.01 119.66 47. A(C 4,C 5,C 6) 123.05 0.000003 0.01 123.06 48. A(C 6,C 5,H 17) 117.28 0.000002 -0.00 117.28 49. A(C 7,C 6,H 18) 108.76 -0.000043 0.02 108.79 50. A(C 5,C 6,H 18) 110.37 0.000054 -0.02 110.34 51. A(H 18,C 6,H 19) 104.53 0.000012 -0.02 104.50 52. A(C 5,C 6,C 7) 113.83 -0.000028 0.02 113.85 53. A(C 7,C 6,H 19) 109.38 0.000028 0.02 109.40 54. A(C 5,C 6,H 19) 109.55 -0.000020 -0.02 109.54 55. A(C 6,C 7,C 8) 108.76 -0.000023 0.01 108.77 56. A(C 2,C 7,C 8) 113.32 0.000014 0.02 113.33 57. A(C 2,C 7,C 6) 109.73 0.000024 -0.02 109.71 58. A(C 8,C 7,H 20) 108.90 -0.000040 -0.01 108.89 59. A(C 6,C 7,H 20) 107.66 -0.000016 0.03 107.69 60. A(C 2,C 7,H 20) 108.32 0.000040 -0.03 108.29 61. A(C 7,C 8,C 9) 125.45 0.000040 -0.01 125.44 62. A(C 9,C 8,H 21) 119.08 0.000011 -0.00 119.08 63. A(C 7,C 8,H 21) 115.37 -0.000051 0.02 115.39 64. A(H 22,C 9,H 23) 117.01 0.000044 -0.01 117.00 65. A(C 8,C 9,H 23) 121.71 -0.000025 0.01 121.72 66. A(C 8,C 9,H 22) 121.28 -0.000019 -0.00 121.28 67. D(C 2,C 1,C 0,H 10) -177.13 -0.000008 0.01 -177.12 68. D(C 2,C 1,C 0,H 11) 3.91 -0.000009 0.01 3.92 69. D(H 12,C 1,C 0,H 11) -179.71 -0.000000 -0.01 -179.71 70. D(H 12,C 1,C 0,H 10) -0.74 0.000001 -0.01 -0.75 71. D(C 3,C 2,C 1,H 12) -65.38 0.000039 -0.22 -65.60 72. D(C 3,C 2,C 1,C 0) 111.14 0.000045 -0.24 110.90 73. D(H 13,C 2,C 1,C 0) -133.90 0.000001 -0.21 -134.11 74. D(C 7,C 2,C 1,H 12) 168.91 0.000014 -0.19 168.72 75. D(C 7,C 2,C 1,C 0) -14.58 0.000020 -0.21 -14.79 76. D(H 14,C 3,C 2,C 7) -167.69 0.000012 -0.15 -167.84 77. D(H 14,C 3,C 2,C 1) 63.32 0.000008 -0.14 63.18 78. D(C 4,C 3,C 2,H 13) 71.09 0.000031 -0.16 70.93 79. D(C 4,C 3,C 2,C 7) -44.47 0.000020 -0.15 -44.62 80. D(H 14,C 3,C 2,H 13) -52.13 0.000024 -0.16 -52.29 81. D(C 4,C 3,C 2,C 1) -173.46 0.000016 -0.14 -173.60 82. D(H 16,C 4,C 3,H 14) -42.89 -0.000023 0.15 -42.74 83. D(H 16,C 4,C 3,C 2) -165.82 -0.000024 0.14 -165.68 84. D(C 5,C 4,C 3,H 15) -107.89 0.000006 0.10 -107.79 85. D(C 5,C 4,C 3,H 14) 137.27 -0.000001 0.12 137.39 86. D(C 5,C 4,C 3,C 2) 14.33 -0.000002 0.12 14.45 87. D(H 17,C 5,C 4,H 16) 1.34 -0.000001 -0.00 1.33 88. D(C 6,C 5,C 4,H 16) -178.51 0.000004 -0.01 -178.52 89. D(H 17,C 5,C 4,C 3) -178.82 -0.000023 0.02 -178.79 90. D(C 6,C 5,C 4,C 3) 1.33 -0.000018 0.02 1.35 91. D(H 19,C 6,C 5,C 4) -108.66 0.000002 -0.12 -108.78 92. D(H 18,C 6,C 5,H 17) -43.08 -0.000027 -0.07 -43.16 93. D(H 18,C 6,C 5,C 4) 136.77 -0.000032 -0.06 136.70 94. D(C 7,C 6,C 5,H 17) -165.71 0.000009 -0.10 -165.81 95. D(C 7,C 6,C 5,C 4) 14.15 0.000004 -0.09 14.06 96. D(C 6,C 7,C 2,C 3) 59.11 -0.000019 0.07 59.18 97. D(C 6,C 7,C 2,C 1) -176.08 -0.000004 0.07 -176.01 98. D(C 8,C 7,C 6,H 19) -45.39 -0.000021 0.03 -45.35 99. D(C 8,C 7,C 6,H 18) 68.21 -0.000015 0.03 68.24 100. D(C 2,C 7,C 6,H 19) 79.08 -0.000003 0.05 79.13 101. D(C 2,C 7,C 6,H 18) -167.32 0.000003 0.05 -167.28 102. D(C 2,C 7,C 6,C 5) -43.83 0.000021 0.05 -43.78 103. D(C 8,C 7,C 2,H 13) 65.38 0.000004 0.09 65.47 104. D(C 8,C 7,C 6,C 5) -168.29 0.000003 0.03 -168.26 105. D(C 8,C 7,C 2,C 3) -179.11 -0.000022 0.09 -179.03 106. D(C 8,C 7,C 2,C 1) -54.30 -0.000007 0.08 -54.22 107. D(C 6,C 7,C 2,H 13) -56.40 0.000007 0.08 -56.32 108. D(H 21,C 8,C 7,C 6) 79.51 0.000030 -0.11 79.40 109. D(H 21,C 8,C 7,C 2) -42.81 0.000007 -0.10 -42.91 110. D(C 9,C 8,C 7,H 20) 20.09 -0.000014 -0.07 20.02 111. D(C 9,C 8,C 7,C 6) -96.97 0.000041 -0.11 -97.07 112. D(C 9,C 8,C 7,C 2) 140.72 0.000018 -0.10 140.62 113. D(H 23,C 9,C 8,H 21) 0.37 -0.000002 0.01 0.38 114. D(H 23,C 9,C 8,C 7) 176.73 -0.000016 0.01 176.74 115. D(H 22,C 9,C 8,H 21) 179.96 -0.000001 0.01 179.97 116. D(H 22,C 9,C 8,C 7) -3.69 -0.000015 0.01 -3.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.969 %) Internal coordinates : 0.000 s ( 1.365 %) B/P matrices and projection : 0.002 s (36.372 %) Hessian update/contruction : 0.000 s ( 5.372 %) Making the step : 0.001 s (15.588 %) Converting the step to Cartesian: 0.000 s ( 1.387 %) Storing new data : 0.000 s ( 0.440 %) Checking convergence : 0.000 s ( 0.528 %) Final printing : 0.002 s (37.957 %) Total time : 0.005 s Time for energy+gradient : 4.416 s Time for complete geometry iter : 5.050 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.624749 0.799095 -0.177644 C 1.984430 -0.195856 0.460730 C 0.533070 -0.591255 0.338083 C 0.447349 -1.964330 -0.372671 C -0.960620 -2.387365 -0.685738 C -2.005293 -1.538571 -0.639200 C -1.863317 -0.081183 -0.299132 C -0.402444 0.433403 -0.344946 C -0.350163 1.802370 0.284950 C -0.380520 2.968588 -0.381882 H 3.705361 0.956250 -0.034455 H 2.105486 1.500515 -0.847471 H 2.575846 -0.857417 1.121889 H 0.140951 -0.742718 1.372797 H 0.946403 -2.737278 0.252569 H 1.048337 -1.925951 -1.311490 H -1.124727 -3.441995 -0.965553 H -3.020779 -1.909785 -0.859877 H -2.482402 0.537502 -0.984106 H -2.291964 0.109253 0.713830 H -0.106720 0.517475 -1.415368 H -0.342796 1.815520 1.391737 H -0.388289 2.997822 -1.485096 H -0.391950 3.935910 0.143840 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.960057 1.510071 -0.335699 1 C 6.0000 0 12.011 3.750030 -0.370114 0.870653 2 C 6.0000 0 12.011 1.007356 -1.117310 0.638884 3 C 6.0000 0 12.011 0.845367 -3.712045 -0.704246 4 C 6.0000 0 12.011 -1.815309 -4.511466 -1.295857 5 C 6.0000 0 12.011 -3.789455 -2.907478 -1.207913 6 C 6.0000 0 12.011 -3.521159 -0.153413 -0.565277 7 C 6.0000 0 12.011 -0.760508 0.819014 -0.651853 8 C 6.0000 0 12.011 -0.661711 3.405985 0.538478 9 C 6.0000 0 12.011 -0.719079 5.609819 -0.721652 10 H 1.0000 0 1.008 7.002118 1.807051 -0.065111 11 H 1.0000 0 1.008 3.978793 2.835563 -1.601488 12 H 1.0000 0 1.008 4.867643 -1.620283 2.120063 13 H 1.0000 0 1.008 0.266360 -1.403534 2.594210 14 H 1.0000 0 1.008 1.788443 -5.172707 0.477286 15 H 1.0000 0 1.008 1.981071 -3.639519 -2.478358 16 H 1.0000 0 1.008 -2.125425 -6.504429 -1.824630 17 H 1.0000 0 1.008 -5.708446 -3.608972 -1.624933 18 H 1.0000 0 1.008 -4.691059 1.015732 -1.859691 19 H 1.0000 0 1.008 -4.331183 0.206459 1.348943 20 H 1.0000 0 1.008 -0.201672 0.977885 -2.674658 21 H 1.0000 0 1.008 -0.647790 3.430836 2.630002 22 H 1.0000 0 1.008 -0.733759 5.665063 -2.806425 23 H 1.0000 0 1.008 -0.740679 7.437793 0.271818 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344416778768 0.00000000 0.00000000 C 2 1 0 1.509248083118 127.82921340 0.00000000 C 3 2 1 1.548500368579 108.83466060 110.89687449 C 4 3 2 1.503112071272 113.39128506 186.39554992 C 5 4 3 1.346832908469 122.81927663 14.45040543 C 6 5 4 1.503258077026 123.06186794 1.34668059 C 3 2 1 1.546492451632 116.36143923 345.21445961 C 8 3 2 1.507836594795 113.33265691 305.77838176 C 9 8 3 1.343745391001 125.44103132 140.61669940 H 1 2 3 1.101328366305 120.74310477 182.87771102 H 1 2 3 1.100132741016 122.42191581 3.91932889 H 2 1 3 1.106601833090 118.13723965 176.37036052 H 3 2 1 1.116839347414 107.32983365 225.88892987 H 4 3 2 1.112398113965 109.46988558 63.17621968 H 4 3 2 1.115366393691 109.02636045 309.07720344 H 5 4 3 1.103391735385 117.46042489 194.32453137 H 6 5 4 1.103499262792 119.66147135 181.20584003 H 7 6 5 1.111407573090 110.34368046 136.70393007 H 7 6 5 1.116286541715 109.53648091 251.21965317 H 8 3 2 1.113698196428 108.29378558 66.70765516 H 9 8 3 1.106889792239 115.38675833 317.08977992 H 10 9 8 1.103629201502 121.27931807 356.32293681 H 10 9 8 1.101011282294 121.72110478 176.73836627 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540579521721 0.00000000 0.00000000 C 2 1 0 2.852065545240 127.82921340 0.00000000 C 3 2 1 2.926241614890 108.83466060 110.89687449 C 4 3 2 2.840470163295 113.39128506 186.39554992 C 5 4 3 2.545145345159 122.81927663 14.45040543 C 6 5 4 2.840746074183 123.06186794 1.34668059 C 3 2 1 2.922447201760 116.36143923 345.21445961 C 8 3 2 2.849398218866 113.33265691 305.77838176 C 9 8 3 2.539310782711 125.44103132 140.61669940 H 1 2 3 2.081208995836 120.74310477 182.87771102 H 1 2 3 2.078949591481 122.42191581 3.91932889 H 2 1 3 2.091174403836 118.13723965 176.37036052 H 3 2 1 2.110520502200 107.32983365 225.88892987 H 4 3 2 2.102127787285 109.46988558 63.17621968 H 4 3 2 2.107737023056 109.02636045 309.07720344 H 5 4 3 2.085108198310 117.46042489 194.32453137 H 6 5 4 2.085311395662 119.66147135 181.20584003 H 7 6 5 2.100255936306 110.34368046 136.70393007 H 7 6 5 2.109475850824 109.53648091 251.21965317 H 8 3 2 2.104584587091 108.29378558 66.70765516 H 9 8 3 2.091718567764 115.38675833 317.08977992 H 10 9 8 2.085556944237 121.27931807 356.32293681 H 10 9 8 2.080609793893 121.72110478 176.73836627 ************************************************************ * 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 ... 4871 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12266 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.597797674760 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.590e-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 ... 104490 Total number of batches ... 1642 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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: 12.8 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 -388.6142388125055618 0.00e+00 1.04e-04 7.54e-04 8.77e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6142460825747662 -7.27e-06 5.42e-05 3.32e-04 8.91e-05 0.1 3 -388.6142468768585445 -7.94e-07 1.13e-05 9.98e-05 1.87e-05 0.1 4 -388.6142468452817980 3.16e-08 7.15e-06 8.01e-05 4.97e-05 0.1 5 -388.6142468861999646 -4.09e-08 4.37e-06 2.69e-05 6.75e-06 0.1 6 -388.6142468782296078 7.97e-09 2.64e-06 1.85e-05 7.47e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61424688413780 Eh -10574.73127 eV Components: Nuclear Repulsion : 510.59779767475965 Eh 13894.07244 eV Electronic Energy : -899.21204455889745 Eh -24468.80370 eV One Electron Energy: -1535.41528908585383 Eh -41780.77411 eV Two Electron Energy: 636.20324452695638 Eh 17311.97041 eV Virial components: Potential Energy : -772.46542985424435 Eh -21019.85298 eV Kinetic Energy : 383.85118297010655 Eh 10445.12171 eV Virial Ratio : 2.01240862116713 DFT components: N(Alpha) : 37.000030865856 electrons N(Beta) : 37.000030865856 electrons N(Total) : 74.000061731711 electrons E(X) : -56.309013998652 Eh E(C) : -2.428951908065 Eh E(XC) : -58.737965906717 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.9704e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8504e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6379e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.3527e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.4710e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1687e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025380065 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639626949447 ------------------------- -------------------- ************************************************************ * 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 : 0.000693012 0.000148256 -0.000042504 2 C : 0.000579214 -0.000082864 0.000195960 3 C : 0.000171954 -0.000182566 0.000172313 4 C : 0.000158303 -0.000484998 -0.000057949 5 C : -0.000169837 -0.000502137 -0.000137811 6 C : -0.000461255 -0.000275741 -0.000120114 7 C : -0.000505792 0.000019315 -0.000017170 8 C : -0.000153192 0.000144044 -0.000044980 9 C : -0.000174474 0.000534935 0.000141572 10 C : -0.000131753 0.000651301 -0.000080569 11 H : 0.000117157 0.000029928 -0.000004417 12 H : 0.000173235 0.000042030 -0.000026634 13 H : 0.000127968 -0.000011592 0.000064384 14 H : 0.000042701 -0.000051053 0.000104484 15 H : 0.000044714 -0.000140364 0.000014172 16 H : 0.000050137 -0.000136239 -0.000068070 17 H : -0.000033504 -0.000117314 -0.000035245 18 H : -0.000110733 -0.000057727 -0.000027779 19 H : -0.000149481 0.000006132 -0.000047094 20 H : -0.000149398 0.000004128 0.000039867 21 H : -0.000036953 0.000061058 -0.000069140 22 H : -0.000046079 0.000144944 0.000093019 23 H : -0.000020600 0.000148011 -0.000049927 24 H : -0.000015343 0.000108513 0.000003632 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 ... 0.0017949687 RMS gradient ... 0.0002115391 MAX gradient ... 0.0006930117 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000011726 0.000026065 0.000009726 2 C : 0.000054897 -0.000069692 0.000045200 3 C : -0.000045459 -0.000044298 0.000037717 4 C : 0.000026059 0.000053344 0.000031417 5 C : 0.000007126 -0.000119713 -0.000015735 6 C : -0.000019690 -0.000000432 0.000021656 7 C : 0.000008756 0.000132416 0.000037455 8 C : -0.000050568 -0.000014212 -0.000062421 9 C : 0.000012002 0.000082736 -0.000034424 10 C : -0.000025550 0.000019879 -0.000016661 11 H : -0.000001477 0.000013732 -0.000003741 12 H : 0.000022314 0.000013237 -0.000017704 13 H : 0.000015221 0.000003044 -0.000027266 14 H : 0.000025661 -0.000021318 -0.000003833 15 H : -0.000018633 -0.000002897 0.000014169 16 H : -0.000014570 -0.000023047 -0.000015718 17 H : -0.000012508 0.000006725 -0.000014769 18 H : 0.000005043 -0.000017133 0.000000149 19 H : 0.000018674 0.000019368 -0.000004860 20 H : -0.000039097 -0.000040081 -0.000016094 21 H : 0.000021755 0.000020157 0.000016229 22 H : 0.000013575 -0.000014382 0.000010086 23 H : 0.000010694 -0.000022525 -0.000010807 24 H : -0.000002498 -0.000000972 0.000020228 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000833599 -0.0000129484 -0.0002704149 Norm of the Cartesian gradient ... 0.0002897665 RMS gradient ... 0.0000341493 MAX gradient ... 0.0001324156 ------- TIMINGS ------- Total SCF gradient time .... 0.766 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.4%) RI-J Coulomb gradient .... 0.158 sec ( 20.6%) XC gradient .... 0.548 sec ( 71.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639626949 Eh Current gradient norm .... 0.000289767 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999962151 Lowest eigenvalues of augmented Hessian: -0.000000606 0.003414901 0.006405128 0.016861846 0.017592193 Length of the computed step .... 0.008700725 The final length of the internal step .... 0.008700725 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008078420 Transforming coordinates: Iter 0: RMS(Cart)= 0.0017587260 RMS(Int)= 0.0008078128 done Storing new coordinates .... done The predicted energy change is .... -0.000000303 Previously predicted energy change .... -0.000000755 Actually observed energy change .... -0.000000996 Ratio of predicted to observed change .... 1.318992619 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000009964 0.0000050000 YES RMS gradient 0.0000243480 0.0001000000 YES MAX gradient 0.0001057980 0.0003000000 YES RMS step 0.0008078420 0.0020000000 YES MAX step 0.0028486580 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.16 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) 1.3444 0.000054 -0.0001 1.3443 2. B(C 2,C 1) 1.5092 0.000074 -0.0001 1.5091 3. B(C 3,C 2) 1.5485 0.000011 -0.0001 1.5484 4. B(C 4,C 3) 1.5031 0.000028 -0.0000 1.5031 5. B(C 5,C 4) 1.3468 0.000053 -0.0001 1.3468 6. B(C 6,C 5) 1.5033 0.000085 -0.0001 1.5031 7. B(C 7,C 2) 1.5465 0.000106 -0.0000 1.5465 8. B(C 7,C 6) 1.5495 0.000005 -0.0001 1.5494 9. B(C 8,C 7) 1.5078 0.000046 -0.0001 1.5077 10. B(C 9,C 8) 1.3437 -0.000002 0.0000 1.3438 11. B(H 10,C 0) 1.1013 -0.000000 0.0000 1.1013 12. B(H 11,C 0) 1.1001 0.000011 -0.0000 1.1001 13. B(H 12,C 1) 1.1066 -0.000011 0.0000 1.1066 14. B(H 13,C 2) 1.1168 -0.000010 0.0000 1.1169 15. B(H 14,C 3) 1.1124 0.000001 0.0000 1.1124 16. B(H 15,C 3) 1.1154 0.000007 -0.0000 1.1154 17. B(H 16,C 4) 1.1034 -0.000000 -0.0000 1.1034 18. B(H 17,C 5) 1.1035 0.000000 0.0000 1.1035 19. B(H 18,C 6) 1.1114 0.000002 0.0000 1.1114 20. B(H 19,C 6) 1.1163 -0.000007 0.0000 1.1163 21. B(H 20,C 7) 1.1137 -0.000009 0.0000 1.1137 22. B(H 21,C 8) 1.1069 0.000011 -0.0000 1.1069 23. B(H 22,C 9) 1.1036 0.000009 -0.0000 1.1036 24. B(H 23,C 9) 1.1010 0.000009 -0.0000 1.1010 25. A(C 1,C 0,H 11) 122.42 0.000028 -0.01 122.41 26. A(H 10,C 0,H 11) 116.83 -0.000031 0.01 116.83 27. A(C 1,C 0,H 10) 120.74 0.000002 -0.00 120.74 28. A(C 0,C 1,H 12) 118.14 -0.000010 0.00 118.14 29. A(C 2,C 1,H 12) 113.95 0.000034 -0.00 113.94 30. A(C 0,C 1,C 2) 127.83 -0.000023 -0.00 127.83 31. A(C 3,C 2,H 13) 106.59 -0.000026 0.01 106.60 32. A(C 1,C 2,C 3) 108.83 0.000013 0.01 108.84 33. A(C 1,C 2,H 13) 107.33 -0.000005 0.00 107.33 34. A(C 7,C 2,H 13) 106.66 0.000024 -0.01 106.65 35. A(C 3,C 2,C 7) 110.57 0.000005 -0.02 110.55 36. A(C 1,C 2,C 7) 116.36 -0.000014 0.00 116.37 37. A(C 2,C 3,C 4) 113.39 0.000028 -0.01 113.38 38. A(C 2,C 3,H 15) 109.03 0.000027 -0.01 109.02 39. A(C 4,C 3,H 15) 109.82 -0.000036 0.01 109.84 40. A(C 4,C 3,H 14) 109.98 -0.000011 0.01 109.99 41. A(C 2,C 3,H 14) 109.47 -0.000013 0.01 109.48 42. A(H 14,C 3,H 15) 104.79 0.000004 -0.01 104.78 43. A(C 5,C 4,H 16) 119.72 0.000008 -0.00 119.72 44. A(C 3,C 4,H 16) 117.46 0.000033 0.01 117.47 45. A(C 3,C 4,C 5) 122.82 -0.000040 -0.01 122.81 46. A(C 4,C 5,H 17) 119.66 -0.000037 0.00 119.66 47. A(C 4,C 5,C 6) 123.06 0.000032 -0.00 123.06 48. A(C 6,C 5,H 17) 117.28 0.000006 -0.00 117.27 49. A(C 7,C 6,H 18) 108.79 -0.000020 0.02 108.81 50. A(C 5,C 6,H 18) 110.34 0.000021 -0.01 110.33 51. A(H 18,C 6,H 19) 104.50 -0.000006 -0.01 104.49 52. A(C 5,C 6,C 7) 113.85 -0.000012 0.01 113.86 53. A(C 7,C 6,H 19) 109.40 0.000062 -0.01 109.39 54. A(C 5,C 6,H 19) 109.54 -0.000043 0.00 109.54 55. A(C 6,C 7,C 8) 108.77 -0.000023 0.01 108.79 56. A(C 2,C 7,C 8) 113.33 0.000040 -0.01 113.33 57. A(C 2,C 7,C 6) 109.71 -0.000003 -0.01 109.69 58. A(C 8,C 7,H 20) 108.89 -0.000040 0.01 108.90 59. A(C 6,C 7,H 20) 107.69 0.000028 0.01 107.70 60. A(C 2,C 7,H 20) 108.29 -0.000002 -0.01 108.29 61. A(C 7,C 8,C 9) 125.44 -0.000002 -0.00 125.44 62. A(C 9,C 8,H 21) 119.08 0.000017 -0.00 119.08 63. A(C 7,C 8,H 21) 115.39 -0.000015 0.01 115.40 64. A(H 22,C 9,H 23) 117.00 0.000030 -0.01 116.99 65. A(C 8,C 9,H 23) 121.72 -0.000012 0.01 121.73 66. A(C 8,C 9,H 22) 121.28 -0.000017 0.00 121.28 67. D(C 2,C 1,C 0,H 10) -177.12 -0.000010 0.01 -177.11 68. D(C 2,C 1,C 0,H 11) 3.92 -0.000010 0.02 3.94 69. D(H 12,C 1,C 0,H 11) -179.71 -0.000003 0.00 -179.71 70. D(H 12,C 1,C 0,H 10) -0.75 -0.000004 0.00 -0.75 71. D(C 3,C 2,C 1,H 12) -65.60 0.000022 -0.15 -65.75 72. D(C 3,C 2,C 1,C 0) 110.90 0.000027 -0.16 110.73 73. D(H 13,C 2,C 1,C 0) -134.11 0.000001 -0.14 -134.26 74. D(C 7,C 2,C 1,H 12) 168.72 0.000014 -0.14 168.58 75. D(C 7,C 2,C 1,C 0) -14.79 0.000019 -0.15 -14.94 76. D(H 14,C 3,C 2,C 7) -167.84 0.000002 -0.08 -167.92 77. D(H 14,C 3,C 2,C 1) 63.18 0.000007 -0.08 63.10 78. D(C 4,C 3,C 2,H 13) 70.93 0.000015 -0.09 70.84 79. D(C 4,C 3,C 2,C 7) -44.62 -0.000002 -0.07 -44.69 80. D(H 14,C 3,C 2,H 13) -52.29 0.000019 -0.09 -52.38 81. D(C 4,C 3,C 2,C 1) -173.60 0.000002 -0.07 -173.68 82. D(H 16,C 4,C 3,H 14) -42.74 -0.000009 0.08 -42.66 83. D(H 16,C 4,C 3,C 2) -165.68 -0.000003 0.07 -165.60 84. D(C 5,C 4,C 3,H 15) -107.79 -0.000013 0.06 -107.74 85. D(C 5,C 4,C 3,H 14) 137.39 0.000010 0.06 137.44 86. D(C 5,C 4,C 3,C 2) 14.45 0.000015 0.05 14.50 87. D(H 17,C 5,C 4,H 16) 1.33 0.000009 -0.01 1.32 88. D(C 6,C 5,C 4,H 16) -178.52 0.000009 -0.02 -178.54 89. D(H 17,C 5,C 4,C 3) -178.79 -0.000010 0.01 -178.78 90. D(C 6,C 5,C 4,C 3) 1.35 -0.000010 0.01 1.36 91. D(H 19,C 6,C 5,C 4) -108.78 -0.000033 -0.04 -108.82 92. D(H 18,C 6,C 5,H 17) -43.16 -0.000013 -0.02 -43.18 93. D(H 18,C 6,C 5,C 4) 136.70 -0.000013 -0.02 136.68 94. D(C 7,C 6,C 5,H 17) -165.81 0.000006 -0.04 -165.85 95. D(C 7,C 6,C 5,C 4) 14.06 0.000006 -0.04 14.02 96. D(C 6,C 7,C 2,C 3) 59.18 -0.000010 0.04 59.22 97. D(C 6,C 7,C 2,C 1) -176.01 0.000001 0.04 -175.97 98. D(C 8,C 7,C 6,H 19) -45.35 -0.000032 0.03 -45.32 99. D(C 8,C 7,C 6,H 18) 68.24 -0.000018 0.02 68.26 100. D(C 2,C 7,C 6,H 19) 79.13 -0.000000 0.02 79.15 101. D(C 2,C 7,C 6,H 18) -167.28 0.000015 0.01 -167.27 102. D(C 2,C 7,C 6,C 5) -43.78 0.000018 0.02 -43.77 103. D(C 8,C 7,C 2,H 13) 65.47 -0.000001 0.04 65.50 104. D(C 8,C 7,C 6,C 5) -168.26 -0.000014 0.03 -168.24 105. D(C 8,C 7,C 2,C 3) -179.03 -0.000015 0.04 -178.99 106. D(C 8,C 7,C 2,C 1) -54.22 -0.000003 0.04 -54.18 107. D(C 6,C 7,C 2,H 13) -56.32 0.000004 0.04 -56.29 108. D(H 21,C 8,C 7,C 6) 79.40 0.000012 -0.11 79.30 109. D(H 21,C 8,C 7,C 2) -42.91 0.000006 -0.09 -43.00 110. D(C 9,C 8,C 7,H 20) 20.03 0.000017 -0.10 19.93 111. D(C 9,C 8,C 7,C 6) -97.07 0.000018 -0.12 -97.19 112. D(C 9,C 8,C 7,C 2) 140.62 0.000012 -0.11 140.51 113. D(H 23,C 9,C 8,H 21) 0.38 -0.000002 0.01 0.39 114. D(H 23,C 9,C 8,C 7) 176.74 -0.000009 0.02 176.76 115. D(H 22,C 9,C 8,H 21) 179.97 -0.000003 0.01 179.98 116. D(H 22,C 9,C 8,C 7) -3.68 -0.000010 0.02 -3.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.514 %) Internal coordinates : 0.000 s ( 0.844 %) B/P matrices and projection : 0.001 s (21.811 %) Hessian update/contruction : 0.000 s ( 5.165 %) Making the step : 0.001 s (14.835 %) Converting the step to Cartesian: 0.000 s ( 1.296 %) Storing new data : 0.000 s ( 0.494 %) Checking convergence : 0.000 s ( 0.453 %) Final printing : 0.003 s (54.588 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.624571 0.798448 -0.178190 C 1.983769 -0.195257 0.461494 C 0.532733 -0.591080 0.338001 C 0.447635 -1.963595 -0.373672 C -0.960298 -2.387293 -0.685828 C -2.005204 -1.538924 -0.638636 C -1.863510 -0.081564 -0.298926 C -0.402917 0.433488 -0.344901 C -0.350714 1.802248 0.285190 C -0.379182 2.968514 -0.381652 H 3.705045 0.955948 -0.034310 H 2.105768 1.498465 -0.849792 H 2.574552 -0.855532 1.124539 H 0.140098 -0.743090 1.372457 H 0.947860 -2.736694 0.250457 H 1.047975 -1.923933 -1.312841 H -1.124269 -3.442078 -0.965109 H -3.020748 -1.910520 -0.858426 H -2.483136 0.536619 -0.983875 H -2.292033 0.109092 0.714067 H -0.107143 0.517595 -1.415329 H -0.344881 1.815440 1.391960 H -0.385507 2.997841 -1.484856 H -0.390463 3.935866 0.143974 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 4.959721 1.508849 -0.336730 1 C 6.0000 0 12.011 3.748779 -0.368983 0.872096 2 C 6.0000 0 12.011 1.006720 -1.116980 0.638729 3 C 6.0000 0 12.011 0.845908 -3.710658 -0.706138 4 C 6.0000 0 12.011 -1.814701 -4.511331 -1.296027 5 C 6.0000 0 12.011 -3.789286 -2.908146 -1.206847 6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888 7 C 6.0000 0 12.011 -0.761402 0.819174 -0.651769 8 C 6.0000 0 12.011 -0.662753 3.405755 0.538932 9 C 6.0000 0 12.011 -0.716550 5.609679 -0.721218 10 H 1.0000 0 1.008 7.001520 1.806481 -0.064836 11 H 1.0000 0 1.008 3.979325 2.831688 -1.605875 12 H 1.0000 0 1.008 4.865197 -1.616722 2.125070 13 H 1.0000 0 1.008 0.264748 -1.404237 2.593567 14 H 1.0000 0 1.008 1.791197 -5.171602 0.473295 15 H 1.0000 0 1.008 1.980385 -3.635707 -2.480911 16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823791 17 H 1.0000 0 1.008 -5.708387 -3.610360 -1.622189 18 H 1.0000 0 1.008 -4.692447 1.014062 -1.859254 19 H 1.0000 0 1.008 -4.331314 0.206154 1.349392 20 H 1.0000 0 1.008 -0.202470 0.978112 -2.674584 21 H 1.0000 0 1.008 -0.651731 3.430685 2.630423 22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971 23 H 1.0000 0 1.008 -0.737867 7.437708 0.272071 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344348922219 0.00000000 0.00000000 C 2 1 0 1.509115599817 127.82537869 0.00000000 C 3 2 1 1.548392163143 108.84146885 110.73380844 C 4 3 2 1.503075895601 113.37840247 186.32333227 C 5 4 3 1.346768195936 122.81335596 14.50005147 C 6 5 4 1.503123180757 123.06111272 1.35577665 C 3 2 1 1.546459088580 116.36612255 345.06230175 C 8 3 2 1.507728165300 113.32634415 305.81579735 C 9 8 3 1.343751001242 125.43644571 140.51121588 H 1 2 3 1.101331549584 120.74251830 182.89253277 H 1 2 3 1.100104307043 122.41494566 3.93553367 H 2 1 3 1.106623846254 118.14209251 176.35777061 H 3 2 1 1.116856419525 107.33322386 225.74436410 H 4 3 2 1.112404511232 109.47826207 63.09976420 H 4 3 2 1.115356224723 109.02097006 309.01084746 H 5 4 3 1.103383282310 117.46703302 194.39820242 H 6 5 4 1.103503998730 119.66416402 181.21865427 H 7 6 5 1.111413894122 110.33093870 136.68403493 H 7 6 5 1.116304908163 109.54169293 251.18372868 H 8 3 2 1.113719711868 108.28712373 66.74690089 H 9 8 3 1.106863623988 115.39617220 316.99877611 H 10 9 8 1.103611283894 121.28235673 356.34551861 H 10 9 8 1.100989589679 121.72677466 176.75912547 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540451291426 0.00000000 0.00000000 C 2 1 0 2.851815188082 127.82537869 0.00000000 C 3 2 1 2.926037136250 108.84146885 110.73380844 C 4 3 2 2.840401801184 113.37840247 186.32333227 C 5 4 3 2.545023056193 122.81335596 14.50005147 C 6 5 4 2.840491157180 123.06111272 1.35577665 C 3 2 1 2.922384154729 116.36612255 345.06230175 C 8 3 2 2.849193316816 113.32634415 305.81579735 C 9 8 3 2.539321384530 125.43644571 140.51121588 H 1 2 3 2.081215011360 120.74251830 182.89253277 H 1 2 3 2.078895859058 122.41494566 3.93553367 H 2 1 3 2.091216002687 118.14209251 176.35777061 H 3 2 1 2.110552763815 107.33322386 225.74436410 H 4 3 2 2.102139876366 109.47826207 63.09976420 H 4 3 2 2.107717806491 109.02097006 309.01084746 H 5 4 3 2.085092224312 117.46703302 194.39820242 H 6 5 4 2.085320345287 119.66416402 181.21865427 H 7 6 5 2.100267881325 110.33093870 136.68403493 H 7 6 5 2.109510558381 109.54169293 251.18372868 H 8 3 2 2.104625245380 108.28712373 66.74690089 H 9 8 3 2.091669116937 115.39617220 316.99877611 H 10 9 8 2.085523084864 121.28235673 356.34551861 H 10 9 8 2.080568800792 121.72677466 176.75912547 --------------------- 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 ... 4871 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12266 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1826 shell pairs la=1 lb=1: 545 shell pairs la=2 lb=0: 536 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.85 MB left = 4086.15 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= 510.625984957250 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.588e-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 ... 104488 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4354 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: 27.8 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 .... 510.6259849572 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: 12.8 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 -388.6142407585694514 0.00e+00 7.29e-05 6.57e-04 7.70e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6142446729662083 -3.91e-06 3.98e-05 2.78e-04 7.50e-05 0.1 3 -388.6142451134292628 -4.40e-07 1.19e-05 1.27e-04 1.90e-05 0.1 4 -388.6142450709688205 4.25e-08 8.34e-06 9.59e-05 5.13e-05 0.1 5 -388.6142451236137845 -5.26e-08 3.42e-06 2.20e-05 3.70e-06 0.1 6 -388.6142451180889452 5.52e-09 1.95e-06 1.27e-05 4.27e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61424512214325 Eh -10574.73122 eV Components: Nuclear Repulsion : 510.62598495724961 Eh 13894.83945 eV Electronic Energy : -899.24023007939286 Eh -24469.57067 eV One Electron Energy: -1535.47140224560712 Eh -41782.30103 eV Two Electron Energy: 636.23117216621426 Eh 17312.73036 eV Virial components: Potential Energy : -772.46682295116966 Eh -21019.89088 eV Kinetic Energy : 383.85257782902647 Eh 10445.15966 eV Virial Ratio : 2.01240493764572 DFT components: N(Alpha) : 37.000031709519 electrons N(Beta) : 37.000031709519 electrons N(Total) : 74.000063419037 electrons E(X) : -56.309340540097 Eh E(C) : -2.428980006583 Eh E(XC) : -58.738320546680 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5248e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2686e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9541e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.8667e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2739e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9614e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.908525 -269.6247 1 2.0000 -9.906898 -269.5804 2 2.0000 -9.902247 -269.4538 3 2.0000 -9.901863 -269.4434 4 2.0000 -9.900439 -269.4046 5 2.0000 -9.898449 -269.3505 6 2.0000 -9.893767 -269.2231 7 2.0000 -9.893323 -269.2110 8 2.0000 -9.890544 -269.1354 9 2.0000 -9.888105 -269.0690 10 2.0000 -0.765605 -20.8332 11 2.0000 -0.700091 -19.0504 12 2.0000 -0.697012 -18.9667 13 2.0000 -0.649083 -17.6624 14 2.0000 -0.635197 -17.2846 15 2.0000 -0.555876 -15.1262 16 2.0000 -0.553236 -15.0543 17 2.0000 -0.498420 -13.5627 18 2.0000 -0.476794 -12.9742 19 2.0000 -0.460101 -12.5200 20 2.0000 -0.431350 -11.7376 21 2.0000 -0.415801 -11.3145 22 2.0000 -0.395383 -10.7589 23 2.0000 -0.387545 -10.5456 24 2.0000 -0.372023 -10.1233 25 2.0000 -0.362657 -9.8684 26 2.0000 -0.355573 -9.6756 27 2.0000 -0.345860 -9.4113 28 2.0000 -0.331794 -9.0286 29 2.0000 -0.315454 -8.5839 30 2.0000 -0.311271 -8.4701 31 2.0000 -0.290664 -7.9094 32 2.0000 -0.277951 -7.5634 33 2.0000 -0.272761 -7.4222 34 2.0000 -0.229540 -6.2461 35 2.0000 -0.217192 -5.9101 36 2.0000 -0.211412 -5.7528 37 0.0000 -0.023296 -0.6339 38 0.0000 -0.018669 -0.5080 39 0.0000 -0.015118 -0.4114 40 0.0000 0.036620 0.9965 41 0.0000 0.046950 1.2776 42 0.0000 0.058913 1.6031 43 0.0000 0.063440 1.7263 44 0.0000 0.082928 2.2566 45 0.0000 0.090069 2.4509 46 0.0000 0.098603 2.6831 47 0.0000 0.104217 2.8359 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.042319 1 C : -0.050719 2 C : -0.045149 3 C : 0.091603 4 C : -0.076658 5 C : -0.074986 6 C : 0.113556 7 C : -0.092812 8 C : -0.015910 9 C : -0.043554 10 H : 0.027284 11 H : 0.031859 12 H : 0.004435 13 H : 0.014252 14 H : 0.018594 15 H : 0.029907 16 H : 0.000335 17 H : 0.000857 18 H : 0.020763 19 H : 0.020482 20 H : 0.009016 21 H : 0.007833 22 H : 0.021397 23 H : 0.029934 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.123661 s : 3.123661 pz : 0.980573 p : 2.895777 px : 0.914871 py : 1.000333 dz2 : 0.003317 d : 0.022880 dxz : 0.003376 dyz : 0.004301 dx2y2 : 0.006658 dxy : 0.005227 1 C s : 3.159524 s : 3.159524 pz : 0.955464 p : 2.859189 px : 0.959032 py : 0.944693 dz2 : 0.003881 d : 0.032007 dxz : 0.007094 dyz : 0.004556 dx2y2 : 0.007778 dxy : 0.008697 2 C s : 3.047072 s : 3.047072 pz : 1.006921 p : 2.958179 px : 0.961187 py : 0.990071 dz2 : 0.008403 d : 0.039899 dxz : 0.006995 dyz : 0.006603 dx2y2 : 0.009903 dxy : 0.007995 3 C s : 2.940965 s : 2.940965 pz : 0.991201 p : 2.934672 px : 0.996357 py : 0.947114 dz2 : 0.005020 d : 0.032760 dxz : 0.008130 dyz : 0.006012 dx2y2 : 0.006774 dxy : 0.006824 4 C s : 3.174920 s : 3.174920 pz : 1.003005 p : 2.870038 px : 0.981625 py : 0.885408 dz2 : 0.002056 d : 0.031700 dxz : 0.006825 dyz : 0.002959 dx2y2 : 0.011520 dxy : 0.008340 5 C s : 3.174078 s : 3.174078 pz : 1.007194 p : 2.869222 px : 0.892534 py : 0.969495 dz2 : 0.002364 d : 0.031685 dxz : 0.003627 dyz : 0.005697 dx2y2 : 0.010815 dxy : 0.009182 6 C s : 2.933237 s : 2.933237 pz : 0.992945 p : 2.920404 px : 0.964722 py : 0.962737 dz2 : 0.005456 d : 0.032803 dxz : 0.006596 dyz : 0.006096 dx2y2 : 0.007320 dxy : 0.007334 7 C s : 3.106793 s : 3.106793 pz : 1.012453 p : 2.946591 px : 0.985953 py : 0.948185 dz2 : 0.008648 d : 0.039428 dxz : 0.006092 dyz : 0.006603 dx2y2 : 0.009300 dxy : 0.008786 8 C s : 3.163999 s : 3.163999 pz : 0.938420 p : 2.819810 px : 0.953842 py : 0.927549 dz2 : 0.009549 d : 0.032101 dxz : 0.001607 dyz : 0.008558 dx2y2 : 0.005430 dxy : 0.006957 9 C s : 3.119589 s : 3.119589 pz : 0.920335 p : 2.901148 px : 1.026180 py : 0.954634 dz2 : 0.007238 d : 0.022817 dxz : 0.001099 dyz : 0.007199 dx2y2 : 0.003823 dxy : 0.003459 10 H s : 0.949640 s : 0.949640 pz : 0.004923 p : 0.023076 px : 0.013366 py : 0.004788 11 H s : 0.944508 s : 0.944508 pz : 0.008006 p : 0.023633 px : 0.006896 py : 0.008731 12 H s : 0.973434 s : 0.973434 pz : 0.007957 p : 0.022131 px : 0.006613 py : 0.007561 13 H s : 0.964962 s : 0.964962 pz : 0.011531 p : 0.020786 px : 0.005001 py : 0.004254 14 H s : 0.959426 s : 0.959426 pz : 0.007609 p : 0.021980 px : 0.006157 py : 0.008213 15 H s : 0.947941 s : 0.947941 pz : 0.010630 p : 0.022152 px : 0.007114 py : 0.004408 16 H s : 0.977489 s : 0.977489 pz : 0.005494 p : 0.022176 px : 0.003759 py : 0.012924 17 H s : 0.976958 s : 0.976958 pz : 0.005277 p : 0.022185 px : 0.012230 py : 0.004677 18 H s : 0.957210 s : 0.957210 pz : 0.008381 p : 0.022027 px : 0.006680 py : 0.006966 19 H s : 0.957248 s : 0.957248 pz : 0.011825 p : 0.022270 px : 0.005597 py : 0.004848 20 H s : 0.970432 s : 0.970432 pz : 0.012305 p : 0.020551 px : 0.004530 py : 0.003716 21 H s : 0.969909 s : 0.969909 pz : 0.013742 p : 0.022258 px : 0.004780 py : 0.003735 22 H s : 0.955479 s : 0.955479 pz : 0.013658 p : 0.023124 px : 0.005172 py : 0.004294 23 H s : 0.946976 s : 0.946976 pz : 0.006418 p : 0.023090 px : 0.005180 py : 0.011492 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.070111 1 C : -0.028899 2 C : -0.035992 3 C : -0.035943 4 C : -0.050155 5 C : -0.049805 6 C : -0.034444 7 C : -0.035984 8 C : -0.015229 9 C : -0.076858 10 H : 0.028270 11 H : 0.026292 12 H : 0.027678 13 H : 0.035387 14 H : 0.035062 15 H : 0.038286 16 H : 0.028019 17 H : 0.028375 18 H : 0.037319 19 H : 0.036275 20 H : 0.031529 21 H : 0.028964 22 H : 0.023842 23 H : 0.028124 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.895210 s : 2.895210 pz : 1.022683 p : 3.110424 px : 1.042706 py : 1.045036 dz2 : 0.008130 d : 0.064477 dxz : 0.009513 dyz : 0.012400 dx2y2 : 0.018517 dxy : 0.015918 1 C s : 2.885988 s : 2.885988 pz : 0.999564 p : 3.057387 px : 1.027870 py : 1.029953 dz2 : 0.009552 d : 0.085525 dxz : 0.017088 dyz : 0.012681 dx2y2 : 0.021412 dxy : 0.024792 2 C s : 2.847243 s : 2.847243 pz : 1.042801 p : 3.088147 px : 1.027074 py : 1.018271 dz2 : 0.020977 d : 0.100602 dxz : 0.016775 dyz : 0.016915 dx2y2 : 0.025852 dxy : 0.020083 3 C s : 2.846062 s : 2.846062 pz : 1.051663 p : 3.103993 px : 1.035154 py : 1.017175 dz2 : 0.011907 d : 0.085888 dxz : 0.021180 dyz : 0.016634 dx2y2 : 0.019758 dxy : 0.016410 4 C s : 2.879149 s : 2.879149 pz : 0.990884 p : 3.086322 px : 1.051080 py : 1.044358 dz2 : 0.005178 d : 0.084684 dxz : 0.014197 dyz : 0.006559 dx2y2 : 0.033212 dxy : 0.025538 5 C s : 2.879354 s : 2.879354 pz : 0.990003 p : 3.085838 px : 1.057187 py : 1.038647 dz2 : 0.005777 d : 0.084613 dxz : 0.007889 dyz : 0.011506 dx2y2 : 0.032167 dxy : 0.027274 6 C s : 2.846282 s : 2.846282 pz : 1.059538 p : 3.102186 px : 1.012891 py : 1.029757 dz2 : 0.015614 d : 0.085976 dxz : 0.015488 dyz : 0.015123 dx2y2 : 0.021615 dxy : 0.018136 7 C s : 2.846793 s : 2.846793 pz : 1.054633 p : 3.089512 px : 1.018405 py : 1.016473 dz2 : 0.023105 d : 0.099679 dxz : 0.013514 dyz : 0.017084 dx2y2 : 0.023715 dxy : 0.022261 8 C s : 2.889718 s : 2.889718 pz : 1.052152 p : 3.040082 px : 0.930150 py : 1.057780 dz2 : 0.025991 d : 0.085429 dxz : 0.003215 dyz : 0.025944 dx2y2 : 0.015684 dxy : 0.014595 9 C s : 2.897146 s : 2.897146 pz : 1.048289 p : 3.115184 px : 1.006296 py : 1.060599 dz2 : 0.020966 d : 0.064529 dxz : 0.002272 dyz : 0.022356 dx2y2 : 0.011919 dxy : 0.007015 10 H s : 0.904962 s : 0.904962 pz : 0.013678 p : 0.066768 px : 0.040156 py : 0.012935 11 H s : 0.904465 s : 0.904465 pz : 0.024738 p : 0.069243 px : 0.019537 py : 0.024967 12 H s : 0.906668 s : 0.906668 pz : 0.022939 p : 0.065654 px : 0.020777 py : 0.021938 13 H s : 0.899252 s : 0.899252 pz : 0.036102 p : 0.065361 px : 0.015618 py : 0.013642 14 H s : 0.900193 s : 0.900193 pz : 0.021054 p : 0.064744 px : 0.017977 py : 0.025713 15 H s : 0.896814 s : 0.896814 pz : 0.032219 p : 0.064899 px : 0.020726 py : 0.011954 16 H s : 0.905182 s : 0.905182 pz : 0.016397 p : 0.066800 px : 0.012318 py : 0.038085 17 H s : 0.904852 s : 0.904852 pz : 0.015733 p : 0.066773 px : 0.035602 py : 0.015438 18 H s : 0.897810 s : 0.897810 pz : 0.022964 p : 0.064871 px : 0.021146 py : 0.020761 19 H s : 0.899184 s : 0.899184 pz : 0.035025 p : 0.064542 px : 0.016260 py : 0.013258 20 H s : 0.903019 s : 0.903019 pz : 0.038632 p : 0.065451 px : 0.014830 py : 0.011990 21 H s : 0.905245 s : 0.905245 pz : 0.041472 p : 0.065791 px : 0.013418 py : 0.010901 22 H s : 0.909400 s : 0.909400 pz : 0.041363 p : 0.066757 px : 0.014969 py : 0.010425 23 H s : 0.904843 s : 0.904843 pz : 0.018455 p : 0.067033 px : 0.015078 py : 0.033500 ***************************** * 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 6.0423 6.0000 -0.0423 3.9452 3.9452 0.0000 1 C 6.0507 6.0000 -0.0507 4.0676 4.0676 -0.0000 2 C 6.0451 6.0000 -0.0451 4.0081 4.0081 -0.0000 3 C 5.9084 6.0000 0.0916 3.9281 3.9281 -0.0000 4 C 6.0767 6.0000 -0.0767 4.0121 4.0121 -0.0000 5 C 6.0750 6.0000 -0.0750 4.0084 4.0084 -0.0000 6 C 5.8864 6.0000 0.1136 3.9080 3.9080 -0.0000 7 C 6.0928 6.0000 -0.0928 4.0313 4.0313 0.0000 8 C 6.0159 6.0000 -0.0159 4.0488 4.0488 0.0000 9 C 6.0436 6.0000 -0.0436 3.9288 3.9288 -0.0000 10 H 0.9727 1.0000 0.0273 0.9727 0.9727 -0.0000 11 H 0.9681 1.0000 0.0319 0.9977 0.9977 -0.0000 12 H 0.9956 1.0000 0.0044 0.9799 0.9799 -0.0000 13 H 0.9857 1.0000 0.0143 0.9754 0.9754 -0.0000 14 H 0.9814 1.0000 0.0186 0.9815 0.9815 -0.0000 15 H 0.9701 1.0000 0.0299 0.9907 0.9907 -0.0000 16 H 0.9997 1.0000 0.0003 0.9804 0.9804 -0.0000 17 H 0.9991 1.0000 0.0009 0.9804 0.9804 0.0000 18 H 0.9792 1.0000 0.0208 0.9854 0.9854 -0.0000 19 H 0.9795 1.0000 0.0205 0.9920 0.9920 0.0000 20 H 0.9910 1.0000 0.0090 0.9868 0.9868 -0.0000 21 H 0.9922 1.0000 0.0078 0.9885 0.9885 -0.0000 22 H 0.9786 1.0000 0.0214 0.9840 0.9840 -0.0000 23 H 0.9701 1.0000 0.0299 0.9744 0.9744 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0102 B( 0-C , 10-H ) : 0.9393 B( 0-C , 11-H ) : 0.9301 B( 1-C , 2-C ) : 1.0239 B( 1-C , 12-H ) : 0.9469 B( 2-C , 3-C ) : 1.0464 B( 2-C , 7-C ) : 1.0021 B( 2-C , 13-H ) : 0.8840 B( 3-C , 4-C ) : 1.0361 B( 3-C , 14-H ) : 0.9169 B( 3-C , 15-H ) : 0.9025 B( 4-C , 5-C ) : 1.9147 B( 4-C , 16-H ) : 0.9556 B( 5-C , 6-C ) : 1.0338 B( 5-C , 17-H ) : 0.9551 B( 6-C , 7-C ) : 1.0396 B( 6-C , 18-H ) : 0.9177 B( 6-C , 19-H ) : 0.9004 B( 7-C , 8-C ) : 1.0228 B( 7-C , 20-H ) : 0.9008 B( 8-C , 9-C ) : 1.9967 B( 8-C , 21-H ) : 0.9439 B( 9-C , 22-H ) : 0.9404 B( 9-C , 23-H ) : 0.9401 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.204 sec Sum of individual times .... 1.097 sec ( 91.1%) SCF preparation .... 0.403 sec ( 33.4%) Fock matrix formation .... 0.605 sec ( 50.2%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.238 sec ( 39.3% of F) XC integration .... 0.430 sec ( 71.0% of F) Basis function eval. .... 0.142 sec ( 33.1% of XC) Density eval. .... 0.086 sec ( 20.1% of XC) XC-Functional eval. .... 0.023 sec ( 5.2% of XC) XC-Potential eval. .... 0.091 sec ( 21.2% 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 .... 0.028 sec ( 2.4%) Orbital Transformation .... 0.006 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.008 sec ( 0.7%) SOSCF solution .... 0.036 sec ( 3.0%) Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025382239 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639627361464 ------------------------- -------------------- *** 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 ... -0.057800 -0.116961 -0.348539 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 : -388.6142451221432452 Eh Basis : AO X Y Z Electronic contribution: -0.824501277 -1.661133182 0.353593570 Nuclear contribution : 0.751789929 1.521274025 -0.304848314 ----------------------------------------- Total Dipole Moment : -0.072711349 -0.139859156 0.048745256 ----------------------------------------- Magnitude (a.u.) : 0.164995830 Magnitude (Debye) : 0.419386070 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.058170 0.040055 0.025505 Rotational constants in MHz : 1743.894749 1200.821025 764.626759 Dipole components along the rotational axes: x,y,z [a.u.] : -0.150746 0.012320 0.065936 x,y,z [Debye]: -0.383165 0.031314 0.167596 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.2 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 ... 63.952 sec (= 1.066 min) Startup calculation ... 13.088 sec (= 0.218 min) 20.5 % SCF iterations ... 32.990 sec (= 0.550 min) 51.6 % Property calculations ... 0.696 sec (= 0.012 min) 1.1 % SCF Gradient evaluation ... 17.114 sec (= 0.285 min) 26.8 % Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 458 msec