***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:13:49 2026 * Host name: algochem-pc1 * Process ID: 71247 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} *********************************** *************************************** 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 .... 78 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 .... 143 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4788 0.450958 2. B(C 2,C 1) 1.4685 0.468344 3. B(C 3,C 2) 1.5304 0.373005 4. B(C 4,C 3) 1.5069 0.406626 5. B(C 5,C 4) 1.5077 0.405430 6. B(C 6,C 5) 1.5264 0.378487 7. B(C 7,C 2) 1.4790 0.450606 8. B(C 7,C 6) 1.5371 0.363913 9. B(C 8,C 7) 1.4933 0.427507 10. B(C 9,C 8) 1.4744 0.458275 11. B(C 9,C 0) 1.3154 0.821935 12. B(H 10,C 0) 1.0852 0.366546 13. B(H 11,C 1) 1.1288 0.312251 14. B(H 12,C 1) 1.1120 0.332138 15. B(H 13,C 2) 1.1311 0.309647 16. B(H 14,C 3) 1.1022 0.344370 17. B(H 15,C 3) 1.0926 0.356696 18. B(H 16,C 4) 1.1090 0.335767 19. B(H 17,C 4) 1.0944 0.354338 20. B(H 18,C 5) 1.1035 0.342734 21. B(H 19,C 5) 1.1039 0.342150 22. B(H 20,C 6) 1.0918 0.357664 23. B(H 21,C 6) 1.1041 0.341909 24. B(H 22,C 7) 1.1311 0.309688 25. B(H 23,C 8) 1.1300 0.310871 26. B(H 24,C 8) 1.1276 0.313595 27. B(H 25,C 9) 1.0842 0.367849 28. A(C 1,C 0,H 10) 117.1676 0.335550 29. A(C 9,C 0,H 10) 119.6652 0.371431 30. A(C 1,C 0,C 9) 123.1672 0.431234 31. A(H 11,C 1,H 12) 102.9187 0.280887 32. A(C 2,C 1,H 12) 110.8473 0.332184 33. A(C 2,C 1,H 11) 114.5331 0.328809 34. A(C 0,C 1,H 11) 105.5974 0.326764 35. A(C 0,C 1,C 2) 116.0261 0.390325 36. A(C 0,C 1,H 12) 105.7519 0.330111 37. A(C 7,C 2,H 13) 109.5424 0.326272 38. A(C 1,C 2,H 13) 110.1271 0.328355 39. A(C 3,C 2,H 13) 101.4505 0.316336 40. A(C 1,C 2,C 7) 119.5598 0.390272 41. A(C 1,C 2,C 3) 106.7732 0.377656 42. A(C 3,C 2,C 7) 107.7833 0.375145 43. A(H 14,C 3,H 15) 109.0562 0.288380 44. A(C 4,C 3,H 15) 112.2760 0.328363 45. A(C 2,C 3,H 14) 108.4868 0.321871 46. A(C 2,C 3,C 4) 112.2292 0.368570 47. A(C 4,C 3,H 14) 106.6298 0.326465 48. A(C 2,C 3,H 15) 108.0633 0.323732 49. A(C 5,C 4,H 16) 105.9575 0.324952 50. A(C 3,C 4,H 16) 105.2575 0.325109 51. A(C 3,C 4,C 5) 113.5200 0.373895 52. A(H 16,C 4,H 17) 106.3507 0.286944 53. A(C 5,C 4,H 17) 113.8731 0.327844 54. A(C 3,C 4,H 17) 111.0884 0.328003 55. A(C 4,C 5,C 6) 107.5519 0.369308 56. A(H 18,C 5,H 19) 109.9652 0.286297 57. A(C 6,C 5,H 19) 107.5500 0.322300 58. A(C 4,C 5,H 19) 113.6846 0.325960 59. A(C 6,C 5,H 18) 109.5844 0.322390 60. A(C 4,C 5,H 18) 108.4271 0.326051 61. A(H 20,C 6,H 21) 111.2100 0.288179 62. A(C 5,C 6,H 21) 109.5350 0.322263 63. A(C 7,C 6,H 20) 111.2599 0.322568 64. A(C 5,C 6,H 20) 110.8567 0.324653 65. A(C 7,C 6,H 21) 106.1109 0.320199 66. A(C 5,C 6,C 7) 107.6970 0.362537 67. A(C 8,C 7,H 22) 104.1900 0.323470 68. A(C 6,C 7,H 22) 101.6152 0.315077 69. A(C 2,C 7,H 22) 109.7601 0.326279 70. A(C 6,C 7,C 8) 110.0744 0.370182 71. A(C 2,C 7,C 8) 116.9439 0.384115 72. A(C 2,C 7,C 6) 112.7879 0.373551 73. A(H 23,C 8,H 24) 103.3230 0.278219 74. A(C 7,C 8,C 9) 114.1377 0.385244 75. A(C 9,C 8,H 24) 106.8079 0.327864 76. A(C 7,C 8,H 24) 109.7944 0.324136 77. A(C 9,C 8,H 23) 109.7050 0.327393 78. A(C 7,C 8,H 23) 112.3751 0.323673 79. A(C 0,C 9,C 8) 123.1627 0.432484 80. A(C 8,C 9,H 25) 118.4316 0.336649 81. A(C 0,C 9,H 25) 118.4057 0.371658 82. D(C 2,C 1,C 0,H 10) -171.4644 0.014997 83. D(H 11,C 1,C 0,H 10) -43.4358 0.014997 84. D(H 11,C 1,C 0,C 9) 136.5639 0.014997 85. D(C 2,C 1,C 0,C 9) 8.5353 0.014997 86. D(H 12,C 1,C 0,C 9) -114.7785 0.014997 87. D(C 7,C 2,C 1,H 12) 124.6633 0.017331 88. D(C 3,C 2,C 1,C 0) 126.5763 0.017331 89. D(C 3,C 2,C 1,H 11) 3.0869 0.017331 90. D(C 7,C 2,C 1,H 11) -119.4379 0.017331 91. D(C 3,C 2,C 1,H 12) -112.8119 0.017331 92. D(C 7,C 2,C 1,C 0) 4.0515 0.017331 93. D(H 14,C 3,C 2,C 1) 67.9028 0.011112 94. D(C 4,C 3,C 2,C 7) -44.9139 0.011112 95. D(C 4,C 3,C 2,C 1) -174.5405 0.011112 96. D(C 4,C 3,C 2,H 13) 70.1350 0.011112 97. D(H 14,C 3,C 2,H 13) -47.4217 0.011112 98. D(H 14,C 3,C 2,C 7) -162.4706 0.011112 99. D(H 16,C 4,C 3,H 14) -65.6188 0.013104 100. D(C 5,C 4,C 3,H 15) -61.6763 0.013104 101. D(H 16,C 4,C 3,C 2) 175.7244 0.013104 102. D(C 5,C 4,C 3,H 14) 178.9450 0.013104 103. D(C 5,C 4,C 3,C 2) 60.2881 0.013104 104. D(H 16,C 4,C 3,H 15) 53.7599 0.013104 105. D(H 18,C 5,C 4,H 17) 2.8402 0.013030 106. D(H 18,C 5,C 4,H 16) 119.3753 0.013030 107. D(H 18,C 5,C 4,C 3) -125.6035 0.013030 108. D(C 6,C 5,C 4,H 17) 121.2612 0.013030 109. D(C 6,C 5,C 4,H 16) -122.2038 0.013030 110. D(C 6,C 5,C 4,C 3) -7.1826 0.013030 111. D(C 7,C 6,C 5,H 18) 64.8648 0.011422 112. D(C 7,C 6,C 5,C 4) -52.8079 0.011422 113. D(H 20,C 6,C 5,H 19) -53.6929 0.011422 114. D(H 20,C 6,C 5,H 18) -173.2062 0.011422 115. D(H 20,C 6,C 5,C 4) 69.1211 0.011422 116. D(C 7,C 6,C 5,H 19) -175.6220 0.011422 117. D(C 8,C 7,C 6,H 20) 80.2512 0.010609 118. D(C 8,C 7,C 6,C 5) -158.0701 0.010609 119. D(C 2,C 7,C 6,H 21) -173.4376 0.010609 120. D(C 2,C 7,C 6,H 20) -52.3426 0.010609 121. D(C 2,C 7,C 6,C 5) 69.3361 0.010609 122. D(C 8,C 7,C 2,H 13) 104.4606 0.016039 123. D(C 8,C 7,C 2,C 3) -145.9623 0.016039 124. D(C 8,C 7,C 2,C 1) -23.9350 0.016039 125. D(C 6,C 7,C 2,H 13) -126.4027 0.016039 126. D(C 6,C 7,C 2,C 3) -16.8255 0.016039 127. D(C 8,C 7,C 6,H 21) -40.8438 0.010609 128. D(C 6,C 7,C 2,C 1) 105.2018 0.016039 129. D(H 23,C 8,C 7,H 22) 26.5980 0.014451 130. D(H 23,C 8,C 7,C 6) 134.8689 0.014451 131. D(H 23,C 8,C 7,C 2) -94.7147 0.014451 132. D(C 9,C 8,C 7,H 22) 152.3329 0.014451 133. D(C 9,C 8,C 7,C 6) -99.3962 0.014451 134. D(C 9,C 8,C 7,C 2) 31.0202 0.014451 135. D(H 25,C 9,C 8,H 23) -72.8964 0.015484 136. D(H 25,C 9,C 8,C 7) 159.9769 0.015484 137. D(C 0,C 9,C 8,H 24) -141.5580 0.015484 138. D(C 0,C 9,C 8,H 23) 107.1032 0.015484 139. D(C 0,C 9,C 8,C 7) -20.0235 0.015484 140. D(H 25,C 9,C 0,H 10) -0.0008 0.049109 141. D(H 25,C 9,C 0,C 1) 179.9995 0.049109 142. D(C 8,C 9,C 0,H 10) 179.9996 0.049109 143. D(C 8,C 9,C 0,C 1) -0.0001 0.049109 ----------------------------------------------------------------- Number of atoms .... 26 Number of degrees of freedom .... 143 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.425201 0.868490 -0.350628 C -1.206506 1.631765 -0.005795 C -0.079956 0.846404 0.514262 C 1.135286 1.191837 -0.349471 C 2.337491 0.351397 -0.004244 C 2.111927 -1.127425 -0.192500 C 0.634277 -1.330008 -0.517372 C -0.185320 -0.627474 0.576924 C -1.560846 -1.205527 0.637780 C -2.582761 -0.404892 -0.061112 H -3.215405 1.403608 -0.867175 H -0.965581 2.248217 -0.920210 H -1.529075 2.398020 0.732685 H 0.240435 1.246036 1.522730 H 1.416304 2.239545 -0.154306 H 0.845744 1.089556 -1.398016 H 3.115046 0.637511 -0.741488 H 2.734031 0.617116 0.980561 H 2.356469 -1.640729 0.753190 H 2.697602 -1.563472 -1.020440 H 0.395841 -0.933773 -1.506451 H 0.384325 -2.403086 -0.446044 H 0.316803 -1.007128 1.516614 H -1.895450 -1.408958 1.697776 H -1.566673 -2.228171 0.162660 H -3.508809 -0.888858 -0.350440 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.582966 1.641208 -0.662591 1 C 6.0000 0 12.011 -2.279966 3.083589 -0.010951 2 C 6.0000 0 12.011 -0.151095 1.599472 0.971814 3 C 6.0000 0 12.011 2.145380 2.252246 -0.660404 4 C 6.0000 0 12.011 4.417218 0.664044 -0.008020 5 C 6.0000 0 12.011 3.990964 -2.130524 -0.363772 6 C 6.0000 0 12.011 1.198610 -2.513351 -0.977691 7 C 6.0000 0 12.011 -0.350204 -1.185754 1.090228 8 C 6.0000 0 12.011 -2.949571 -2.278116 1.205230 9 C 6.0000 0 12.011 -4.880711 -0.765135 -0.115485 10 H 1.0000 0 1.008 -6.076235 2.652435 -1.638723 11 H 1.0000 0 1.008 -1.824684 4.248514 -1.738945 12 H 1.0000 0 1.008 -2.889533 4.531601 1.384574 13 H 1.0000 0 1.008 0.454356 2.354667 2.877543 14 H 1.0000 0 1.008 2.676427 4.232127 -0.291596 15 H 1.0000 0 1.008 1.598225 2.058962 -2.641867 16 H 1.0000 0 1.008 5.886584 1.204721 -1.401209 17 H 1.0000 0 1.008 5.166570 1.166180 1.852992 18 H 1.0000 0 1.008 4.453081 -3.100528 1.423323 19 H 1.0000 0 1.008 5.097729 -2.954534 -1.928352 20 H 1.0000 0 1.008 0.748031 -1.764575 -2.846780 21 H 1.0000 0 1.008 0.726269 -4.541174 -0.842901 22 H 1.0000 0 1.008 0.598671 -1.903196 2.865985 23 H 1.0000 0 1.008 -3.581881 -2.662545 3.208332 24 H 1.0000 0 1.008 -2.960583 -4.210633 0.307383 25 H 1.0000 0 1.008 -6.630688 -1.679698 -0.662236 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.478754890622 0.00000000 0.00000000 C 2 1 0 1.468457042637 116.02611705 0.00000000 C 3 2 1 1.530415555116 106.77324822 126.57625644 C 4 3 2 1.506923334863 112.22916470 185.45945538 C 5 4 3 1.507724758474 113.52001609 60.28813672 C 6 5 4 1.526443975642 107.55185867 352.81743120 C 3 2 1 1.478967361920 119.55975507 4.05146276 C 8 3 2 1.493291833575 116.94388603 336.06504901 C 1 2 3 1.315350290143 123.16722899 8.53533569 H 1 2 3 1.085170234917 117.16758896 188.53563155 H 2 1 3 1.128810310085 105.59736215 128.02852598 H 2 1 3 1.112002785602 105.75185375 236.68620540 H 3 2 1 1.131089667236 110.12711501 235.92337885 H 4 3 2 1.102158131492 108.48676745 67.90277692 H 4 3 2 1.092585278022 108.06334427 309.79386705 H 5 4 3 1.109045406896 105.25754601 175.72437261 H 5 4 3 1.094390902094 111.08842976 290.42883723 H 6 5 4 1.103454286448 108.42709822 234.39652585 H 6 5 4 1.103918853646 113.68455576 111.77042163 H 7 6 5 1.091847594476 110.85670254 69.12113732 H 7 6 5 1.104110537932 109.53501449 192.21306366 H 8 3 2 1.131053474839 109.76007160 217.71935574 H 9 8 3 1.130015720507 112.37513499 265.28526602 H 9 8 3 1.127640775719 109.79435974 150.89105038 H 10 1 2 1.084204168524 118.40570993 179.99948990 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.794441762473 0.00000000 0.00000000 C 2 1 0 2.774981650012 116.02611705 0.00000000 C 3 2 1 2.892066270263 106.77324822 126.57625644 C 4 3 2 2.847672407706 112.22916470 185.45945538 C 5 4 3 2.849186878849 113.52001609 60.28813672 C 6 5 4 2.884561072737 107.55185867 352.81743120 C 3 2 1 2.794843275036 119.55975507 4.05146276 C 8 3 2 2.821912603477 116.94388603 336.06504901 C 1 2 3 2.485651818545 123.16722899 8.53533569 H 1 2 3 2.050674552675 117.16758896 188.53563155 H 2 1 3 2.133142343207 105.59736215 128.02852598 H 2 1 3 2.101380724945 105.75185375 236.68620540 H 3 2 1 2.137449703985 110.12711501 235.92337885 H 4 3 2 2.082777024793 108.48676745 67.90277692 H 4 3 2 2.064686953415 108.06334427 309.79386705 H 5 4 3 2.095792089117 105.25754601 175.72437261 H 5 4 3 2.068099088413 111.08842976 290.42883723 H 6 5 4 2.085226402688 108.42709822 234.39652585 H 6 5 4 2.086104307462 113.68455576 111.77042163 H 7 6 5 2.063292933539 110.85670254 69.12113732 H 7 6 5 2.086466538268 109.53501449 192.21306366 H 8 3 2 2.137381310265 109.76007160 217.71935574 H 9 8 3 2.135420238784 112.37513499 265.28526602 H 9 8 3 2.130932243552 109.79435974 150.89105038 H 10 1 2 2.048848951765 118.40570993 179.99948990 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5565 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14074 la=0 lb=0: 1864 shell pairs la=1 lb=0: 2103 shell pairs la=1 lb=1: 619 shell pairs la=2 lb=0: 586 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.38 MB left = 4085.62 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 565.643554829468 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.110e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110130 Total number of batches ... 1734 Average number of points per batch ... 63 Average number of grid points per atom ... 4236 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 565.6435548295 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 = 75.985991888 EX = -55.975213500 EC = -2.536312808 EX+EC = -58.511526308 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 ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.4 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 -389.5611360262960261 0.00e+00 1.07e-02 6.48e-02 1.43e-01 0.700 0.3 2 -389.6967290003967719 -1.36e-01 7.64e-03 3.64e-02 6.60e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7415416390716700 -4.48e-02 3.23e-03 1.32e-02 1.79e-02 0.700 0.2 4 -389.7686630394412077 -2.71e-02 5.47e-03 3.35e-02 1.06e-02 0.000 0.2 5 -389.8312899816708068 -6.26e-02 1.38e-03 7.85e-03 6.01e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.8319822915817667 -6.92e-04 5.33e-04 3.38e-03 1.51e-03 0.3 *** Restarting incremental Fock matrix formation *** 7 -389.8320332701758844 -5.10e-05 3.73e-04 2.30e-03 2.05e-04 0.2 8 -389.8320345157605971 -1.25e-06 9.89e-05 6.16e-04 1.98e-04 0.2 9 -389.8320378531669803 -3.34e-06 1.03e-04 6.24e-04 6.71e-05 0.2 10 -389.8320381537751018 -3.01e-07 3.66e-05 2.16e-04 6.35e-05 0.2 11 -389.8320383298970455 -1.76e-07 2.41e-05 1.74e-04 6.71e-05 0.2 12 -389.8320382917206643 3.82e-08 1.62e-05 1.19e-04 8.50e-05 0.2 13 -389.8320383592118787 -6.75e-08 6.78e-06 4.13e-05 7.11e-06 0.2 14 -389.8320383645024094 -5.29e-09 3.48e-06 1.81e-05 6.52e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.83203835978702 Eh -10607.86906 eV Components: Nuclear Repulsion : 565.64355482946792 Eh 15391.94364 eV Electronic Energy : -955.47559318925494 Eh -25999.81270 eV One Electron Energy: -1646.76101127861193 Eh -44810.64525 eV Two Electron Energy: 691.28541808935699 Eh 18810.83255 eV Virial components: Potential Energy : -775.66188860699685 Eh -21106.83304 eV Kinetic Energy : 385.82985024720983 Eh 10498.96398 eV Virial Ratio : 2.01037293540148 DFT components: N(Alpha) : 38.000079624239 electrons N(Beta) : 38.000079624239 electrons N(Total) : 76.000159248477 electrons E(X) : -57.255716588539 Eh E(C) : -2.534751826614 Eh E(XC) : -59.790468415152 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.2905e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8120e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4802e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5095e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5238e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.8541e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.888053 -269.0676 1 2.0000 -9.888014 -269.0666 2 2.0000 -9.887679 -269.0574 3 2.0000 -9.887594 -269.0551 4 2.0000 -9.883288 -268.9379 5 2.0000 -9.882507 -268.9167 6 2.0000 -9.881980 -268.9023 7 2.0000 -9.881453 -268.8880 8 2.0000 -9.876471 -268.7524 9 2.0000 -9.874462 -268.6978 10 2.0000 -0.781231 -21.2584 11 2.0000 -0.724266 -19.7083 12 2.0000 -0.691950 -18.8289 13 2.0000 -0.659750 -17.9527 14 2.0000 -0.630564 -17.1585 15 2.0000 -0.564491 -15.3606 16 2.0000 -0.543706 -14.7950 17 2.0000 -0.529709 -14.4141 18 2.0000 -0.469043 -12.7633 19 2.0000 -0.458103 -12.4656 20 2.0000 -0.430736 -11.7209 21 2.0000 -0.418588 -11.3904 22 2.0000 -0.404457 -11.0058 23 2.0000 -0.402357 -10.9487 24 2.0000 -0.368193 -10.0190 25 2.0000 -0.361780 -9.8445 26 2.0000 -0.349640 -9.5142 27 2.0000 -0.342252 -9.3131 28 2.0000 -0.318592 -8.6693 29 2.0000 -0.313307 -8.5255 30 2.0000 -0.311843 -8.4857 31 2.0000 -0.308698 -8.4001 32 2.0000 -0.287988 -7.8365 33 2.0000 -0.281558 -7.6616 34 2.0000 -0.263287 -7.1644 35 2.0000 -0.242839 -6.6080 36 2.0000 -0.234717 -6.3870 37 2.0000 -0.201220 -5.4755 38 0.0000 0.002028 0.0552 39 0.0000 0.016208 0.4410 40 0.0000 0.040522 1.1027 41 0.0000 0.051362 1.3976 42 0.0000 0.057774 1.5721 43 0.0000 0.074079 2.0158 44 0.0000 0.083099 2.2612 45 0.0000 0.085630 2.3301 46 0.0000 0.096013 2.6127 47 0.0000 0.100867 2.7447 48 0.0000 0.118674 3.2293 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.111954 1 C : 0.175866 2 C : -0.054907 3 C : -0.009240 4 C : 0.016858 5 C : 0.032213 6 C : 0.048043 7 C : -0.144728 8 C : 0.135026 9 C : -0.100733 10 H : -0.018396 11 H : 0.010504 12 H : 0.015197 13 H : -0.006184 14 H : 0.009220 15 H : -0.004708 16 H : 0.001165 17 H : 0.001794 18 H : 0.001122 19 H : 0.003981 20 H : 0.002008 21 H : 0.000324 22 H : -0.007790 23 H : 0.023134 24 H : 0.000959 25 H : -0.018775 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.182619 s : 3.182619 pz : 1.002016 p : 2.894022 px : 0.927833 py : 0.964174 dz2 : 0.002525 d : 0.035313 dxz : 0.004229 dyz : 0.008265 dx2y2 : 0.008698 dxy : 0.011596 1 C s : 2.824678 s : 2.824678 pz : 0.969753 p : 2.963539 px : 0.960054 py : 1.033733 dz2 : 0.004702 d : 0.035916 dxz : 0.006853 dyz : 0.008930 dx2y2 : 0.007588 dxy : 0.007844 2 C s : 3.022262 s : 3.022262 pz : 1.026208 p : 2.989280 px : 0.984843 py : 0.978229 dz2 : 0.008051 d : 0.043365 dxz : 0.007646 dyz : 0.008168 dx2y2 : 0.009618 dxy : 0.009882 3 C s : 2.973095 s : 2.973095 pz : 1.025404 p : 2.999584 px : 0.967116 py : 1.007064 dz2 : 0.009942 d : 0.036561 dxz : 0.007872 dyz : 0.002544 dx2y2 : 0.008964 dxy : 0.007239 4 C s : 2.932884 s : 2.932884 pz : 0.987273 p : 3.015737 px : 1.034863 py : 0.993601 dz2 : 0.005621 d : 0.034521 dxz : 0.007221 dyz : 0.005792 dx2y2 : 0.008218 dxy : 0.007669 5 C s : 2.957821 s : 2.957821 pz : 0.968436 p : 2.976040 px : 0.991811 py : 1.015793 dz2 : 0.005219 d : 0.033925 dxz : 0.006346 dyz : 0.007388 dx2y2 : 0.007837 dxy : 0.007135 6 C s : 2.968832 s : 2.968832 pz : 1.014246 p : 2.948592 px : 0.984224 py : 0.950122 dz2 : 0.009078 d : 0.034534 dxz : 0.006931 dyz : 0.004214 dx2y2 : 0.008665 dxy : 0.005647 7 C s : 3.033182 s : 3.033182 pz : 1.024844 p : 3.068521 px : 1.022999 py : 1.020679 dz2 : 0.007495 d : 0.043025 dxz : 0.007926 dyz : 0.008194 dx2y2 : 0.010075 dxy : 0.009335 8 C s : 2.881488 s : 2.881488 pz : 0.984264 p : 2.948195 px : 0.966903 py : 0.997028 dz2 : 0.006896 d : 0.035291 dxz : 0.007933 dyz : 0.004857 dx2y2 : 0.008777 dxy : 0.006828 9 C s : 3.172197 s : 3.172197 pz : 0.995273 p : 2.893563 px : 0.906149 py : 0.992141 dz2 : 0.004379 d : 0.034973 dxz : 0.002996 dyz : 0.007629 dx2y2 : 0.009274 dxy : 0.010696 10 H s : 0.995486 s : 0.995486 pz : 0.007148 p : 0.022910 px : 0.009214 py : 0.006548 11 H s : 0.967271 s : 0.967271 pz : 0.010436 p : 0.022225 px : 0.004604 py : 0.007185 12 H s : 0.961475 s : 0.961475 pz : 0.008744 p : 0.023327 px : 0.005658 py : 0.008924 13 H s : 0.985314 s : 0.985314 pz : 0.011044 p : 0.020870 px : 0.004911 py : 0.004915 14 H s : 0.969042 s : 0.969042 pz : 0.004693 p : 0.021738 px : 0.004923 py : 0.012121 15 H s : 0.981914 s : 0.981914 pz : 0.012750 p : 0.022793 px : 0.004755 py : 0.005288 16 H s : 0.976193 s : 0.976193 pz : 0.008298 p : 0.022641 px : 0.008893 py : 0.005450 17 H s : 0.975638 s : 0.975638 pz : 0.011714 p : 0.022568 px : 0.006278 py : 0.004577 18 H s : 0.976555 s : 0.976555 pz : 0.010704 p : 0.022323 px : 0.004954 py : 0.006665 19 H s : 0.974101 s : 0.974101 pz : 0.009282 p : 0.021918 px : 0.007149 py : 0.005487 20 H s : 0.975090 s : 0.975090 pz : 0.011844 p : 0.022901 px : 0.004891 py : 0.006166 21 H s : 0.977593 s : 0.977593 pz : 0.004508 p : 0.022083 px : 0.005076 py : 0.012499 22 H s : 0.987061 s : 0.987061 pz : 0.010082 p : 0.020728 px : 0.005817 py : 0.004829 23 H s : 0.955116 s : 0.955116 pz : 0.011817 p : 0.021750 px : 0.004662 py : 0.005271 24 H s : 0.976667 s : 0.976667 pz : 0.006604 p : 0.022374 px : 0.004390 py : 0.011380 25 H s : 0.995644 s : 0.995644 pz : 0.005706 p : 0.023131 px : 0.011184 py : 0.006241 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.051751 1 C : -0.041251 2 C : -0.046132 3 C : -0.033610 4 C : -0.051805 5 C : -0.046464 6 C : -0.031110 7 C : -0.044377 8 C : -0.044384 9 C : -0.057423 10 H : 0.022141 11 H : 0.036255 12 H : 0.041920 13 H : 0.031715 14 H : 0.025451 15 H : 0.019356 16 H : 0.031371 17 H : 0.023059 18 H : 0.023487 19 H : 0.023956 20 H : 0.021250 21 H : 0.022342 22 H : 0.032589 23 H : 0.037324 24 H : 0.034578 25 H : 0.021512 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.859943 s : 2.859943 pz : 1.003010 p : 3.097718 px : 1.015090 py : 1.079618 dz2 : 0.006291 d : 0.094091 dxz : 0.009750 dyz : 0.019653 dx2y2 : 0.025237 dxy : 0.033160 1 C s : 2.824078 s : 2.824078 pz : 1.046914 p : 3.120886 px : 1.036782 py : 1.037189 dz2 : 0.011956 d : 0.096287 dxz : 0.016354 dyz : 0.025924 dx2y2 : 0.017960 dxy : 0.024093 2 C s : 2.821484 s : 2.821484 pz : 1.048755 p : 3.112453 px : 1.026040 py : 1.037658 dz2 : 0.020118 d : 0.112195 dxz : 0.020984 dyz : 0.018605 dx2y2 : 0.027903 dxy : 0.024584 3 C s : 2.838485 s : 2.838485 pz : 1.045151 p : 3.102243 px : 1.015487 py : 1.041605 dz2 : 0.025444 d : 0.092883 dxz : 0.020202 dyz : 0.005760 dx2y2 : 0.021951 dxy : 0.019526 4 C s : 2.831417 s : 2.831417 pz : 1.060680 p : 3.130543 px : 1.039969 py : 1.029894 dz2 : 0.016125 d : 0.089846 dxz : 0.019175 dyz : 0.012410 dx2y2 : 0.021903 dxy : 0.020233 5 C s : 2.838453 s : 2.838453 pz : 1.054483 p : 3.119654 px : 1.031676 py : 1.033495 dz2 : 0.014472 d : 0.088358 dxz : 0.015866 dyz : 0.018477 dx2y2 : 0.024267 dxy : 0.015275 6 C s : 2.843574 s : 2.843574 pz : 1.045245 p : 3.099755 px : 1.018595 py : 1.035914 dz2 : 0.022364 d : 0.087781 dxz : 0.017013 dyz : 0.011670 dx2y2 : 0.023607 dxy : 0.013127 7 C s : 2.828317 s : 2.828317 pz : 1.042456 p : 3.106262 px : 1.027712 py : 1.036094 dz2 : 0.019138 d : 0.109798 dxz : 0.020283 dyz : 0.019251 dx2y2 : 0.027928 dxy : 0.023197 8 C s : 2.833511 s : 2.833511 pz : 1.046503 p : 3.117045 px : 1.035534 py : 1.035007 dz2 : 0.019167 d : 0.093828 dxz : 0.018714 dyz : 0.013158 dx2y2 : 0.023263 dxy : 0.019525 9 C s : 2.858896 s : 2.858896 pz : 1.004752 p : 3.104448 px : 1.018132 py : 1.081564 dz2 : 0.009847 d : 0.094079 dxz : 0.007809 dyz : 0.018761 dx2y2 : 0.026256 dxy : 0.031406 10 H s : 0.908374 s : 0.908374 pz : 0.021634 p : 0.069485 px : 0.029060 py : 0.018791 11 H s : 0.901039 s : 0.901039 pz : 0.029994 p : 0.062706 px : 0.012641 py : 0.020071 12 H s : 0.892173 s : 0.892173 pz : 0.024290 p : 0.065907 px : 0.016372 py : 0.025246 13 H s : 0.905508 s : 0.905508 pz : 0.032705 p : 0.062777 px : 0.014950 py : 0.015122 14 H s : 0.908305 s : 0.908305 pz : 0.013604 p : 0.066243 px : 0.015619 py : 0.037020 15 H s : 0.911458 s : 0.911458 pz : 0.039672 p : 0.069186 px : 0.015100 py : 0.014414 16 H s : 0.902526 s : 0.902526 pz : 0.023829 p : 0.066104 px : 0.026383 py : 0.015892 17 H s : 0.909518 s : 0.909518 pz : 0.034677 p : 0.067423 px : 0.017986 py : 0.014761 18 H s : 0.910497 s : 0.910497 pz : 0.032531 p : 0.066016 px : 0.014397 py : 0.019088 19 H s : 0.910443 s : 0.910443 pz : 0.027492 p : 0.065601 px : 0.021568 py : 0.016541 20 H s : 0.908795 s : 0.908795 pz : 0.036689 p : 0.069955 px : 0.015697 py : 0.017569 21 H s : 0.911058 s : 0.911058 pz : 0.012752 p : 0.066599 px : 0.015266 py : 0.038581 22 H s : 0.904231 s : 0.904231 pz : 0.030321 p : 0.063180 px : 0.017839 py : 0.015019 23 H s : 0.900407 s : 0.900407 pz : 0.034646 p : 0.062269 px : 0.014513 py : 0.013110 24 H s : 0.902589 s : 0.902589 pz : 0.017341 p : 0.062834 px : 0.011787 py : 0.033706 25 H s : 0.908604 s : 0.908604 pz : 0.017533 p : 0.069883 px : 0.034534 py : 0.017817 ***************************** * 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 6.1120 6.0000 -0.1120 4.0630 4.0630 -0.0000 1 C 5.8241 6.0000 0.1759 3.9020 3.9020 -0.0000 2 C 6.0549 6.0000 -0.0549 4.1833 4.1833 -0.0000 3 C 6.0092 6.0000 -0.0092 4.2595 4.2595 0.0000 4 C 5.9831 6.0000 0.0169 4.1427 4.1427 0.0000 5 C 5.9678 6.0000 0.0322 4.1607 4.1607 0.0000 6 C 5.9520 6.0000 0.0480 4.2067 4.2067 0.0000 7 C 6.1447 6.0000 -0.1447 4.2770 4.2770 -0.0000 8 C 5.8650 6.0000 0.1350 3.9199 3.9199 0.0000 9 C 6.1007 6.0000 -0.1007 4.0308 4.0308 -0.0000 10 H 1.0184 1.0000 -0.0184 0.9790 0.9790 -0.0000 11 H 0.9895 1.0000 0.0105 0.9923 0.9923 -0.0000 12 H 0.9848 1.0000 0.0152 0.9776 0.9776 -0.0000 13 H 1.0062 1.0000 -0.0062 0.9663 0.9663 -0.0000 14 H 0.9908 1.0000 0.0092 0.9720 0.9720 0.0000 15 H 1.0047 1.0000 -0.0047 0.9745 0.9745 0.0000 16 H 0.9988 1.0000 0.0012 0.9698 0.9698 0.0000 17 H 0.9982 1.0000 0.0018 0.9776 0.9776 0.0000 18 H 0.9989 1.0000 0.0011 0.9757 0.9757 0.0000 19 H 0.9960 1.0000 0.0040 0.9684 0.9684 0.0000 20 H 0.9980 1.0000 0.0020 0.9754 0.9754 0.0000 21 H 0.9997 1.0000 0.0003 0.9804 0.9804 0.0000 22 H 1.0078 1.0000 -0.0078 0.9665 0.9665 -0.0000 23 H 0.9769 1.0000 0.0231 0.9747 0.9747 -0.0000 24 H 0.9990 1.0000 0.0010 0.9899 0.9899 -0.0000 25 H 1.0188 1.0000 -0.0188 0.9791 0.9791 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0556 B( 0-C , 9-C ) : 1.9017 B( 0-C , 10-H ) : 0.9621 B( 1-C , 2-C ) : 1.0644 B( 1-C , 11-H ) : 0.8935 B( 1-C , 12-H ) : 0.8787 B( 2-C , 3-C ) : 1.1035 B( 2-C , 7-C ) : 1.0636 B( 2-C , 13-H ) : 0.8706 B( 3-C , 4-C ) : 1.1808 B( 3-C , 6-C ) : 0.1290 B( 3-C , 14-H ) : 0.9240 B( 3-C , 15-H ) : 0.8818 B( 4-C , 5-C ) : 1.1005 B( 4-C , 16-H ) : 0.9074 B( 4-C , 17-H ) : 0.9162 B( 5-C , 6-C ) : 1.1571 B( 5-C , 18-H ) : 0.9171 B( 5-C , 19-H ) : 0.9180 B( 6-C , 7-C ) : 1.1222 B( 6-C , 20-H ) : 0.8930 B( 6-C , 21-H ) : 0.9180 B( 7-C , 8-C ) : 1.0880 B( 7-C , 22-H ) : 0.8667 B( 8-C , 9-C ) : 1.0442 B( 8-C , 23-H ) : 0.8943 B( 8-C , 24-H ) : 0.8983 B( 9-C , 25-H ) : 0.9602 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.649 sec Sum of individual times .... 3.460 sec ( 94.8%) SCF preparation .... 0.475 sec ( 13.0%) Fock matrix formation .... 2.687 sec ( 73.6%) Startup .... 0.005 sec ( 0.2% of F) Split-RI-J .... 0.977 sec ( 36.4% of F) XC integration .... 1.786 sec ( 66.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.553 sec ( 31.0% of XC) Density eval. .... 0.378 sec ( 21.1% of XC) XC-Functional eval. .... 0.072 sec ( 4.0% of XC) XC-Potential eval. .... 0.485 sec ( 27.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.057 sec ( 1.6%) Total Energy calculation .... 0.013 sec ( 0.4%) Population analysis .... 0.019 sec ( 0.5%) Orbital Transformation .... 0.021 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.099 sec ( 2.7%) SOSCF solution .... 0.088 sec ( 2.4%) Finished LeanSCF after 3.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.028578657 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.860617016306 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000583552 0.000261960 -0.000122215 2 C : -0.000264494 0.000552633 -0.000015961 3 C : 0.000011416 0.000318280 0.000174737 4 C : 0.000355799 0.000415749 -0.000136215 5 C : 0.000530100 0.000112181 -0.000004128 6 C : 0.000462672 -0.000310057 -0.000064966 7 C : 0.000240088 -0.000489121 -0.000203967 8 C : -0.000026414 -0.000246122 0.000202607 9 C : -0.000379730 -0.000437293 0.000217685 10 C : -0.000616859 -0.000145305 -0.000021268 11 H : -0.000117746 0.000056525 -0.000052328 12 H : -0.000066966 0.000147596 -0.000047572 13 H : -0.000077738 0.000146400 0.000034038 14 H : 0.000021169 0.000126646 0.000115154 15 H : 0.000095635 0.000139035 -0.000014262 16 H : 0.000100386 0.000098296 -0.000079000 17 H : 0.000129547 0.000034495 -0.000026859 18 H : 0.000148534 0.000040582 0.000032708 19 H : 0.000126779 -0.000090061 0.000011226 20 H : 0.000105000 -0.000080238 -0.000043819 21 H : 0.000083331 -0.000120365 -0.000109516 22 H : 0.000045033 -0.000166241 -0.000048463 23 H : 0.000007431 -0.000095026 0.000103314 24 H : -0.000100929 -0.000104209 0.000102329 25 H : -0.000095864 -0.000124623 0.000023664 26 H : -0.000132627 -0.000041716 -0.000026922 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 ... 0.0018692193 RMS gradient ... 0.0002116474 MAX gradient ... 0.0006168594 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001745377 -0.020089582 0.006709285 2 C : 0.039163859 -0.033191116 0.013127278 3 C : -0.050151636 -0.030761752 -0.018627950 4 C : -0.006705188 -0.008634817 -0.016275407 5 C : -0.024455015 -0.013234272 0.026985911 6 C : 0.013287602 0.011528740 0.004168863 7 C : -0.004424110 0.010397486 -0.018913145 8 C : -0.013558692 0.048353981 -0.017230525 9 C : 0.025504248 0.026533933 -0.006947067 10 C : 0.009915245 0.020435661 -0.003485782 11 H : 0.008870625 -0.006685032 0.005693725 12 H : -0.004671189 0.004583372 -0.007846221 13 H : -0.001322696 -0.003366388 -0.001134954 14 H : 0.011081839 0.006066800 0.005436208 15 H : 0.002527956 -0.007156663 0.005389667 16 H : -0.001720803 -0.001037619 0.011153927 17 H : -0.006398450 -0.005088206 -0.004568994 18 H : -0.001329116 -0.001032033 -0.009764227 19 H : -0.001052598 0.008274226 0.000236971 20 H : -0.007756671 0.000290431 -0.001461669 21 H : 0.004220023 0.002127388 0.010990819 22 H : 0.000375770 0.002905319 0.007925071 23 H : 0.002661626 -0.008794874 0.006543068 24 H : -0.001955639 -0.003763353 0.006741607 25 H : -0.001602156 -0.006242296 -0.006718472 26 H : 0.011240541 0.007580665 0.001872014 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000962036 0.0002834450 -0.0002119769 Norm of the Cartesian gradient ... 0.1272462039 RMS gradient ... 0.0144077954 MAX gradient ... 0.0501516362 ------- TIMINGS ------- Total SCF gradient time .... 1.317 sec Densities .... 0.006 sec ( 0.5%) One electron gradient .... 0.067 sec ( 5.1%) RI-J Coulomb gradient .... 0.287 sec ( 21.8%) XC gradient .... 0.913 sec ( 69.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.860617016 Eh Current gradient norm .... 0.127246204 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 .... 0.946484639 Lowest eigenvalues of augmented Hessian: -0.033779431 0.013994848 0.016188869 0.016529421 0.023772072 Length of the computed step .... 0.340997465 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012796 iter: 5 x= 0.003854 g= 135.130338 f(x)= 0.547210 iter: 10 x= -0.058531 g= 0.852581 f(x)= 0.003779 The output lambda is .... -0.058750 (14 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0250872603 Transforming coordinates: Iter 0: RMS(Cart)= 0.0654375116 RMS(Int)= 0.5256414744 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0098226373 0.0001000000 NO MAX gradient 0.0503451068 0.0003000000 NO RMS step 0.0250872603 0.0020000000 NO MAX step 0.1015396335 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0537 Max(Angles) 2.14 Max(Dihed) 2.86 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) 1.4788 -0.019154 0.0198 1.4986 2. B(C 2,C 1) 1.4685 -0.049988 0.0507 1.5192 3. B(C 3,C 2) 1.5304 -0.022335 0.0280 1.5585 4. B(C 4,C 3) 1.5069 -0.018171 0.0191 1.5260 5. B(C 5,C 4) 1.5077 -0.031982 0.0360 1.5437 6. B(C 6,C 5) 1.5264 -0.010417 0.0138 1.5402 7. B(C 7,C 2) 1.4790 -0.050345 0.0537 1.5327 8. B(C 7,C 6) 1.5371 -0.014886 0.0181 1.5552 9. B(C 8,C 7) 1.4933 -0.035600 0.0385 1.5318 10. B(C 9,C 8) 1.4744 -0.018535 0.0185 1.4929 11. B(C 9,C 0) 1.3154 -0.040274 0.0239 1.3393 12. B(H 10,C 0) 1.0852 -0.012466 0.0155 1.1007 13. B(H 11,C 1) 1.1288 0.007862 -0.0112 1.1176 14. B(H 12,C 1) 1.1120 -0.002690 0.0036 1.1156 15. B(H 13,C 2) 1.1311 0.010129 -0.0146 1.1165 16. B(H 14,C 3) 1.1022 -0.005203 0.0068 1.1090 17. B(H 15,C 3) 1.0926 -0.010154 0.0129 1.1055 18. B(H 16,C 4) 1.1090 -0.002763 0.0037 1.1128 19. B(H 17,C 4) 1.0944 -0.009515 0.0122 1.1066 20. B(H 18,C 5) 1.1035 -0.003878 0.0051 1.1086 21. B(H 19,C 5) 1.1039 -0.003135 0.0041 1.1081 22. B(H 20,C 6) 1.0918 -0.010106 0.0128 1.1047 23. B(H 21,C 6) 1.1041 -0.002398 0.0032 1.1073 24. B(H 22,C 7) 1.1311 0.009569 -0.0137 1.1173 25. B(H 23,C 8) 1.1300 0.007578 -0.0108 1.1192 26. B(H 24,C 8) 1.1276 0.008503 -0.0121 1.1156 27. B(H 25,C 9) 1.0842 -0.013483 0.0167 1.1009 28. A(C 1,C 0,H 10) 117.17 0.002056 -0.29 116.88 29. A(C 9,C 0,H 10) 119.67 0.000891 -0.11 119.55 30. A(C 1,C 0,C 9) 123.17 -0.002947 0.41 123.57 31. A(H 11,C 1,H 12) 102.92 -0.000070 -0.19 102.73 32. A(C 2,C 1,H 12) 110.85 0.000490 0.01 110.86 33. A(C 2,C 1,H 11) 114.53 0.006678 -1.50 113.04 34. A(C 0,C 1,H 11) 105.60 -0.004167 0.69 106.29 35. A(C 0,C 1,C 2) 116.03 -0.002479 0.64 116.66 36. A(C 0,C 1,H 12) 105.75 -0.000762 0.39 106.15 37. A(C 7,C 2,H 13) 109.54 0.003417 -1.18 108.36 38. A(C 1,C 2,H 13) 110.13 0.000578 -0.74 109.38 39. A(C 3,C 2,H 13) 101.45 -0.004578 1.33 102.78 40. A(C 1,C 2,C 7) 119.56 0.008519 -1.43 118.13 41. A(C 1,C 2,C 3) 106.77 -0.008655 1.43 108.20 42. A(C 3,C 2,C 7) 107.78 -0.001983 1.23 109.01 43. A(H 14,C 3,H 15) 109.06 0.002851 -1.22 107.83 44. A(C 4,C 3,H 15) 112.28 0.005516 -1.23 111.04 45. A(C 2,C 3,H 14) 108.49 0.000322 0.29 108.78 46. A(C 2,C 3,C 4) 112.23 -0.004366 1.08 113.31 47. A(C 4,C 3,H 14) 106.63 -0.003408 1.13 107.76 48. A(C 2,C 3,H 15) 108.06 -0.000847 -0.06 108.01 49. A(C 5,C 4,H 16) 105.96 -0.006881 1.88 107.84 50. A(C 3,C 4,H 16) 105.26 -0.002650 1.04 106.30 51. A(C 3,C 4,C 5) 113.52 0.005790 -0.62 112.90 52. A(H 16,C 4,H 17) 106.35 0.001924 -0.48 105.87 53. A(C 5,C 4,H 17) 113.87 0.002789 -0.98 112.89 54. A(C 3,C 4,H 17) 111.09 -0.002006 -0.49 110.59 55. A(C 4,C 5,C 6) 107.55 -0.010168 2.14 109.69 56. A(H 18,C 5,H 19) 109.97 0.005335 -1.38 108.59 57. A(C 6,C 5,H 19) 107.55 -0.008414 1.18 108.73 58. A(C 4,C 5,H 19) 113.68 0.008110 -0.94 112.74 59. A(C 6,C 5,H 18) 109.58 0.007242 -1.35 108.24 60. A(C 4,C 5,H 18) 108.43 -0.002234 0.38 108.81 61. A(H 20,C 6,H 21) 111.21 0.008737 -1.70 109.51 62. A(C 5,C 6,H 21) 109.54 -0.001187 0.49 110.02 63. A(C 7,C 6,H 20) 111.26 -0.000323 -0.32 110.94 64. A(C 5,C 6,H 20) 110.86 0.004478 -0.57 110.28 65. A(C 7,C 6,H 21) 106.11 -0.009256 1.41 107.52 66. A(C 5,C 6,C 7) 107.70 -0.003402 0.86 108.56 67. A(C 8,C 7,H 22) 104.19 -0.005115 0.65 104.84 68. A(C 6,C 7,H 22) 101.62 -0.000385 0.37 101.98 69. A(C 2,C 7,H 22) 109.76 0.004950 -1.15 108.61 70. A(C 6,C 7,C 8) 110.07 -0.007202 1.42 111.50 71. A(C 2,C 7,C 8) 116.94 0.001607 -0.49 116.45 72. A(C 2,C 7,C 6) 112.79 0.005358 -0.64 112.14 73. A(H 23,C 8,H 24) 103.32 0.002463 -0.39 102.93 74. A(C 7,C 8,C 9) 114.14 -0.005307 0.78 114.92 75. A(C 9,C 8,H 24) 106.81 -0.004775 0.88 107.69 76. A(C 7,C 8,H 24) 109.79 0.002926 -0.14 109.65 77. A(C 9,C 8,H 23) 109.71 0.002870 -0.63 109.07 78. A(C 7,C 8,H 23) 112.38 0.002254 -0.54 111.84 79. A(C 0,C 9,C 8) 123.16 0.000314 -0.04 123.12 80. A(C 8,C 9,H 25) 118.43 0.002007 -0.28 118.15 81. A(C 0,C 9,H 25) 118.41 -0.002321 0.32 118.73 82. D(C 2,C 1,C 0,H 10) -171.46 -0.000671 0.31 -171.15 83. D(H 11,C 1,C 0,H 10) -43.44 0.002923 -0.64 -44.07 84. D(H 11,C 1,C 0,C 9) 136.56 0.001635 0.13 136.70 85. D(C 2,C 1,C 0,C 9) 8.54 -0.001959 1.08 9.62 86. D(H 12,C 1,C 0,C 9) -114.78 -0.000373 0.35 -114.43 87. D(C 7,C 2,C 1,H 12) 124.66 -0.000381 -0.00 124.66 88. D(C 3,C 2,C 1,C 0) 126.58 -0.001989 0.87 127.45 89. D(C 3,C 2,C 1,H 11) 3.09 0.000129 0.67 3.76 90. D(C 7,C 2,C 1,H 11) -119.44 0.004177 -1.20 -120.64 91. D(C 3,C 2,C 1,H 12) -112.81 -0.004428 1.87 -110.94 92. D(C 7,C 2,C 1,C 0) 4.05 0.002059 -1.00 3.05 93. D(H 14,C 3,C 2,C 1) 67.90 0.000085 -0.52 67.39 94. D(C 4,C 3,C 2,C 7) -44.91 -0.002998 1.69 -43.23 95. D(C 4,C 3,C 2,C 1) -174.54 -0.006484 1.70 -172.84 96. D(C 4,C 3,C 2,H 13) 70.13 -0.001984 1.42 71.56 97. D(H 14,C 3,C 2,H 13) -47.42 0.004585 -0.79 -48.21 98. D(H 14,C 3,C 2,C 7) -162.47 0.003571 -0.53 -163.00 99. D(H 16,C 4,C 3,H 14) -65.62 -0.005138 1.64 -63.98 100. D(C 5,C 4,C 3,H 15) -61.68 0.006293 -2.42 -64.09 101. D(H 16,C 4,C 3,C 2) 175.72 -0.000926 -0.03 175.70 102. D(C 5,C 4,C 3,H 14) 178.95 0.001817 -0.94 178.01 103. D(C 5,C 4,C 3,C 2) 60.29 0.006030 -2.61 57.68 104. D(H 16,C 4,C 3,H 15) 53.76 -0.000663 0.16 53.92 105. D(H 18,C 5,C 4,H 17) 2.84 0.002748 -1.62 1.22 106. D(H 18,C 5,C 4,H 16) 119.38 0.002216 -1.54 117.84 107. D(H 18,C 5,C 4,C 3) -125.60 -0.002204 0.55 -125.06 108. D(C 6,C 5,C 4,H 17) 121.26 0.004526 -1.83 119.43 109. D(C 6,C 5,C 4,H 16) -122.20 0.003995 -1.75 -123.95 110. D(C 6,C 5,C 4,C 3) -7.18 -0.000426 0.33 -6.85 111. D(C 7,C 6,C 5,H 18) 64.86 -0.003396 1.60 66.46 112. D(C 7,C 6,C 5,C 4) -52.81 0.001101 0.66 -52.14 113. D(H 20,C 6,C 5,H 19) -53.69 0.002307 -0.31 -54.01 114. D(H 20,C 6,C 5,H 18) -173.21 -0.003252 1.41 -171.80 115. D(H 20,C 6,C 5,C 4) 69.12 0.001246 0.47 69.60 116. D(C 7,C 6,C 5,H 19) -175.62 0.002163 -0.12 -175.75 117. D(C 8,C 7,C 6,H 20) 80.25 0.003909 -1.83 78.42 118. D(C 8,C 7,C 6,C 5) -158.07 0.007023 -2.17 -160.24 119. D(C 2,C 7,C 6,H 21) -173.44 -0.001158 -0.50 -173.94 120. D(C 2,C 7,C 6,H 20) -52.34 0.003463 -1.86 -54.21 121. D(C 2,C 7,C 6,C 5) 69.34 0.006577 -2.21 67.13 122. D(C 8,C 7,C 2,H 13) 104.46 0.008912 -2.86 101.60 123. D(C 8,C 7,C 2,C 3) -145.96 0.004226 -1.26 -147.22 124. D(C 8,C 7,C 2,C 1) -23.93 -0.003053 0.71 -23.23 125. D(C 6,C 7,C 2,H 13) -126.40 0.005178 -1.87 -128.27 126. D(C 6,C 7,C 2,C 3) -16.83 0.000493 -0.28 -17.10 127. D(C 8,C 7,C 6,H 21) -40.84 -0.000711 -0.47 -41.31 128. D(C 6,C 7,C 2,C 1) 105.20 -0.006787 1.69 106.90 129. D(H 23,C 8,C 7,H 22) 26.60 0.002037 -0.28 26.32 130. D(H 23,C 8,C 7,C 6) 134.87 -0.003582 0.99 135.86 131. D(H 23,C 8,C 7,C 2) -94.71 -0.001416 1.00 -93.71 132. D(C 9,C 8,C 7,H 22) 152.33 0.003491 -0.95 151.38 133. D(C 9,C 8,C 7,C 6) -99.40 -0.002128 0.31 -99.08 134. D(C 9,C 8,C 7,C 2) 31.02 0.000038 0.33 31.35 135. D(H 25,C 9,C 8,H 23) -72.90 0.001268 -0.52 -73.41 136. D(H 25,C 9,C 8,C 7) 159.98 0.000017 0.11 160.09 137. D(C 0,C 9,C 8,H 24) -141.56 0.003135 -1.32 -142.88 138. D(C 0,C 9,C 8,H 23) 107.10 0.001348 -1.02 106.09 139. D(C 0,C 9,C 8,C 7) -20.02 0.000097 -0.38 -20.41 140. D(H 25,C 9,C 0,H 10) -0.00 0.000903 -0.23 -0.23 141. D(H 25,C 9,C 0,C 1) 180.00 0.002222 -1.02 178.98 142. D(C 8,C 9,C 0,H 10) 180.00 0.000823 0.27 180.26 143. D(C 8,C 9,C 0,C 1) -0.00 0.002142 -0.52 -0.52 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.686 %) Internal coordinates : 0.000 s ( 0.762 %) B/P matrices and projection : 0.002 s (32.546 %) Hessian update/contruction : 0.001 s (10.559 %) Making the step : 0.003 s (43.654 %) Converting the step to Cartesian: 0.000 s ( 2.880 %) Storing new data : 0.000 s ( 0.670 %) Checking convergence : 0.000 s ( 0.518 %) Final printing : 0.001 s ( 7.725 %) Total time : 0.007 s Time for energy+gradient : 7.906 s Time for complete geometry iter : 8.537 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.478383 0.877952 -0.360259 C -1.246122 1.657133 -0.013863 C -0.063168 0.863360 0.514163 C 1.188615 1.229818 -0.338761 C 2.408256 0.369814 -0.020481 C 2.145020 -1.139207 -0.212203 C 0.652446 -1.371585 -0.513637 C -0.190312 -0.662558 0.584323 C -1.612810 -1.226965 0.652075 C -2.645807 -0.415600 -0.057090 H -3.281180 1.421926 -0.880940 H -0.995948 2.265955 -0.917064 H -1.565713 2.431113 0.723348 H 0.210424 1.239482 1.529220 H 1.458807 2.286753 -0.139415 H 0.911668 1.146636 -1.405791 H 3.200131 0.671929 -0.741507 H 2.804261 0.613263 0.983726 H 2.395076 -1.668057 0.729448 H 2.745957 -1.577213 -1.033676 H 0.399501 -0.984512 -1.516899 H 0.420422 -2.453196 -0.465187 H 0.303405 -1.018593 1.521266 H -1.943100 -1.397826 1.707655 H -1.630046 -2.253565 0.215886 H -3.591402 -0.906256 -0.334848 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.683466 1.659088 -0.680791 1 C 6.0000 0 12.011 -2.354829 3.131528 -0.026196 2 C 6.0000 0 12.011 -0.119370 1.631514 0.971628 3 C 6.0000 0 12.011 2.246157 2.324019 -0.640166 4 C 6.0000 0 12.011 4.550944 0.698847 -0.038704 5 C 6.0000 0 12.011 4.053501 -2.152789 -0.401006 6 C 6.0000 0 12.011 1.232943 -2.591920 -0.970634 7 C 6.0000 0 12.011 -0.359637 -1.252053 1.104210 8 C 6.0000 0 12.011 -3.047769 -2.318628 1.232243 9 C 6.0000 0 12.011 -4.999850 -0.785370 -0.107884 10 H 1.0000 0 1.008 -6.200531 2.687050 -1.664735 11 H 1.0000 0 1.008 -1.882069 4.282034 -1.732999 12 H 1.0000 0 1.008 -2.958769 4.594139 1.366930 13 H 1.0000 0 1.008 0.397643 2.342282 2.889807 14 H 1.0000 0 1.008 2.756746 4.321336 -0.263457 15 H 1.0000 0 1.008 1.722802 2.166829 -2.656559 16 H 1.0000 0 1.008 6.047371 1.269762 -1.401245 17 H 1.0000 0 1.008 5.299285 1.158899 1.858973 18 H 1.0000 0 1.008 4.526038 -3.152171 1.378457 19 H 1.0000 0 1.008 5.189107 -2.980501 -1.953364 20 H 1.0000 0 1.008 0.754948 -1.860459 -2.866523 21 H 1.0000 0 1.008 0.794482 -4.635868 -0.879075 22 H 1.0000 0 1.008 0.573352 -1.924862 2.874777 23 H 1.0000 0 1.008 -3.671927 -2.641509 3.227000 24 H 1.0000 0 1.008 -3.080341 -4.258621 0.407965 25 H 1.0000 0 1.008 -6.786766 -1.712576 -0.632771 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.498526933309 0.00000000 0.00000000 C 2 1 0 1.519298435239 116.67611355 0.00000000 C 3 2 1 1.558439067653 108.20064378 127.43940323 C 4 3 2 1.525920209210 113.28619769 187.14629640 C 5 4 3 1.543759863094 112.87486041 57.67655970 C 6 5 4 1.540338036419 109.69413865 353.16090775 C 3 2 1 1.532811852056 118.12740275 3.06457721 C 8 3 2 1.531877123224 116.47671393 336.75739128 C 1 2 3 1.339110693379 123.55601562 9.61754966 H 1 2 3 1.100680615136 116.88117182 188.84664306 H 2 1 3 1.117596956869 106.29110427 127.08095819 H 2 1 3 1.115644843995 106.13556875 235.94953418 H 3 2 1 1.116539591159 109.31417633 238.68252475 H 4 3 2 1.108987769829 108.74918911 67.36803222 H 4 3 2 1.105518446126 108.01869601 310.59260449 H 5 4 3 1.112752073558 106.29755486 175.68991875 H 5 4 3 1.106580055380 110.56855245 290.15883339 H 6 5 4 1.108565679742 108.80615446 234.93819688 H 6 5 4 1.108057433237 112.70529764 114.43452007 H 7 6 5 1.104689965814 110.28791893 69.62070828 H 7 6 5 1.107277789155 109.98952414 190.51280813 H 8 3 2 1.117309488323 108.59949607 218.77645693 H 9 8 3 1.119166753981 111.83987785 266.28908107 H 9 8 3 1.115556371723 109.64040063 152.77620519 H 10 1 2 1.100928834585 118.73629147 178.97746183 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.831805508260 0.00000000 0.00000000 C 2 1 0 2.871057958297 116.67611355 0.00000000 C 3 2 1 2.945023034267 108.20064378 127.43940323 C 4 3 2 2.883571297623 113.28619769 187.14629640 C 5 4 3 2.917283357788 112.87486041 57.67655970 C 6 5 4 2.910817042493 109.69413865 353.16090775 C 3 2 1 2.896594615215 118.12740275 3.06457721 C 8 3 2 2.894828233712 116.47671393 336.75739128 C 1 2 3 2.530552473491 123.55601562 9.61754966 H 1 2 3 2.079984923523 116.88117182 188.84664306 H 2 1 3 2.111952176585 106.29110427 127.08095819 H 2 1 3 2.108263217872 106.13556875 235.94953418 H 3 2 1 2.109954044971 109.31417633 238.68252475 H 4 3 2 2.095683170844 108.74918911 67.36803222 H 4 3 2 2.089127099175 108.01869601 310.59260449 H 5 4 3 2.102796673977 106.29755486 175.68991875 H 5 4 3 2.091133249928 110.56855245 290.15883339 H 6 5 4 2.094885536177 108.80615446 234.93819688 H 6 5 4 2.093925089474 112.70529764 114.43452007 H 7 6 5 2.087561498279 110.28791893 69.62070828 H 7 6 5 2.092451775678 109.98952414 190.51280813 H 8 3 2 2.111408939762 108.59949607 218.77645693 H 9 8 3 2.114918663215 111.83987785 266.28908107 H 9 8 3 2.108096029507 109.64040063 152.77620519 H 10 1 2 2.080453990302 118.73629147 178.97746183 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5531 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13883 la=0 lb=0: 1861 shell pairs la=1 lb=0: 2083 shell pairs la=1 lb=1: 616 shell pairs la=2 lb=0: 582 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.69 MB left = 4085.31 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.755261278471 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.036e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110319 Total number of batches ... 1735 Average number of points per batch ... 63 Average number of grid points per atom ... 4243 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8493614983846101 0.00e+00 2.49e-03 2.46e-02 1.24e-02 0.700 0.2 2 -389.8504420168791285 -1.08e-03 2.11e-03 2.09e-02 8.53e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8512198958253521 -7.78e-04 1.57e-03 1.52e-02 5.55e-03 0.700 0.2 4 -389.8517576609425532 -5.38e-04 3.71e-03 3.59e-02 4.31e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8530239618153246 -1.27e-03 1.18e-04 7.29e-04 8.41e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8530271044745632 -3.14e-06 9.44e-05 7.06e-04 1.00e-04 0.2 7 -389.8530257679186661 1.34e-06 6.19e-05 4.04e-04 1.84e-04 0.2 8 -389.8530278791200772 -2.11e-06 1.01e-05 1.30e-04 2.12e-05 0.2 9 -389.8530278507681714 2.84e-08 6.44e-06 9.72e-05 5.52e-05 0.2 10 -389.8530278868051937 -3.60e-08 4.01e-06 4.33e-05 1.11e-05 0.2 11 -389.8530278923282140 -5.52e-09 2.71e-06 2.75e-05 1.65e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.85302789208367 Eh -10608.44021 eV Components: Nuclear Repulsion : 554.75526127847149 Eh 15095.65811 eV Electronic Energy : -944.60828917055517 Eh -25704.09832 eV One Electron Energy: -1625.20126353766932 Eh -44223.97468 eV Two Electron Energy: 680.59297436711415 Eh 18519.87636 eV Virial components: Potential Energy : -775.02601204679763 Eh -21089.52996 eV Kinetic Energy : 385.17298415471396 Eh 10481.08975 eV Virial Ratio : 2.01215049842512 DFT components: N(Alpha) : 38.000021407548 electrons N(Beta) : 38.000021407548 electrons N(Total) : 76.000042815096 electrons E(X) : -57.107809536267 Eh E(C) : -2.520152828506 Eh E(XC) : -59.627962364772 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5230e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7533e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7113e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.4111e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6526e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2027e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.027844349 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.880872241374 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000568064 0.000259175 -0.000128875 2 C : -0.000262382 0.000548274 -0.000015966 3 C : 0.000017626 0.000326164 0.000174540 4 C : 0.000351088 0.000419781 -0.000129592 5 C : 0.000520928 0.000118121 -0.000006909 6 C : 0.000445290 -0.000307746 -0.000067576 7 C : 0.000234695 -0.000496846 -0.000203991 8 C : -0.000031833 -0.000261667 0.000208042 9 C : -0.000368239 -0.000427528 0.000219303 10 C : -0.000603351 -0.000145420 -0.000024030 11 H : -0.000110666 0.000054017 -0.000051624 12 H : -0.000065597 0.000142403 -0.000047516 13 H : -0.000074719 0.000142894 0.000031626 14 H : 0.000019406 0.000125672 0.000118173 15 H : 0.000093131 0.000132903 -0.000013650 16 H : 0.000098229 0.000100765 -0.000078380 17 H : 0.000124447 0.000036682 -0.000025186 18 H : 0.000146218 0.000041216 0.000031032 19 H : 0.000121009 -0.000089368 0.000009797 20 H : 0.000100473 -0.000078581 -0.000043030 21 H : 0.000078946 -0.000123569 -0.000111764 22 H : 0.000043437 -0.000158704 -0.000049442 23 H : 0.000004226 -0.000096275 0.000106749 24 H : -0.000097299 -0.000101302 0.000099854 25 H : -0.000091697 -0.000120523 0.000024575 26 H : -0.000125304 -0.000040538 -0.000026160 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 ... 0.0018474766 RMS gradient ... 0.0002091855 MAX gradient ... 0.0006033507 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001531690 -0.002337307 0.001144752 2 C : 0.020764514 -0.010803402 0.004013888 3 C : -0.027538034 -0.013178531 -0.001657256 4 C : 0.002287696 -0.000637824 -0.011704227 5 C : -0.010039935 -0.003136933 0.017083327 6 C : 0.011188285 0.000519739 0.000025156 7 C : -0.001553768 -0.002675385 -0.012388720 8 C : -0.004291130 0.023549534 -0.002945323 9 C : 0.009764484 0.007096898 0.000227335 10 C : 0.004368339 0.002402393 0.000988626 11 H : 0.001211461 -0.001298899 0.000619762 12 H : -0.004848159 0.002153865 -0.002265105 13 H : -0.002348270 -0.000095943 -0.000851118 14 H : 0.007130262 0.002796341 0.000440123 15 H : 0.002756937 -0.002230968 0.003487480 16 H : -0.002020287 -0.000715658 0.003403201 17 H : -0.002292353 -0.001552321 -0.004132420 18 H : 0.001331650 0.001300779 -0.002954729 19 H : -0.001595175 0.003926656 0.001414671 20 H : -0.003650286 -0.000863605 -0.001679601 21 H : 0.002685136 0.002797268 0.003579492 22 H : -0.000235510 0.001006174 0.004515716 23 H : 0.000923318 -0.005403216 0.000697778 24 H : -0.001566195 -0.003323545 0.000994006 25 H : -0.002183415 -0.001115815 -0.001599571 26 H : 0.001282129 0.001819707 -0.000457241 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001118536 0.0001675030 -0.0002787340 Norm of the Cartesian gradient ... 0.0584759320 RMS gradient ... 0.0066210955 MAX gradient ... 0.0275380344 ------- TIMINGS ------- Total SCF gradient time .... 1.594 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.080 sec ( 5.0%) RI-J Coulomb gradient .... 0.286 sec ( 18.0%) XC gradient .... 1.176 sec ( 73.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.880872241 Eh Current gradient norm .... 0.058475932 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 .... 0.967815426 Lowest eigenvalues of augmented Hessian: -0.007140752 0.014135556 0.016191095 0.016564378 0.023724039 Length of the computed step .... 0.260030040 The final length of the internal step .... 0.260030040 Converting the step to Cartesian space: Initial RMS(Int)= 0.0217448043 Transforming coordinates: Iter 0: RMS(Cart)= 0.0406170984 RMS(Int)= 0.0217572418 done Storing new coordinates .... done The predicted energy change is .... -0.003811789 Previously predicted energy change .... -0.018262987 Actually observed energy change .... -0.020255225 Ratio of predicted to observed change .... 1.109086080 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0202552251 0.0000050000 NO RMS gradient 0.0030858211 0.0001000000 NO MAX gradient 0.0153223578 0.0003000000 NO RMS step 0.0217448043 0.0020000000 NO MAX step 0.0602147250 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0275 Max(Angles) 2.14 Max(Dihed) 3.45 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) 1.4985 -0.004117 0.0063 1.5048 2. B(C 2,C 1) 1.5193 -0.015069 0.0250 1.5443 3. B(C 3,C 2) 1.5584 -0.001026 0.0024 1.5609 4. B(C 4,C 3) 1.5259 -0.004749 0.0067 1.5326 5. B(C 5,C 4) 1.5438 -0.007122 0.0126 1.5563 6. B(C 6,C 5) 1.5403 0.000124 0.0012 1.5415 7. B(C 7,C 2) 1.5328 -0.015322 0.0275 1.5603 8. B(C 7,C 6) 1.5551 0.000426 -0.0020 1.5532 9. B(C 8,C 7) 1.5319 -0.008408 0.0148 1.5467 10. B(C 9,C 8) 1.4928 -0.004894 0.0074 1.5001 11. B(C 9,C 0) 1.3391 -0.008093 0.0074 1.3465 12. B(H 10,C 0) 1.1007 -0.001818 0.0035 1.1042 13. B(H 11,C 1) 1.1176 0.001919 -0.0043 1.1133 14. B(H 12,C 1) 1.1156 0.000042 -0.0002 1.1155 15. B(H 13,C 2) 1.1165 0.003088 -0.0071 1.1095 16. B(H 14,C 3) 1.1090 -0.000827 0.0017 1.1107 17. B(H 15,C 3) 1.1055 -0.002724 0.0055 1.1110 18. B(H 16,C 4) 1.1128 0.000624 -0.0015 1.1113 19. B(H 17,C 4) 1.1066 -0.001917 0.0038 1.1104 20. B(H 18,C 5) 1.1086 -0.001030 0.0021 1.1107 21. B(H 19,C 5) 1.1081 -0.000395 0.0008 1.1088 22. B(H 20,C 6) 1.1047 -0.002887 0.0058 1.1105 23. B(H 21,C 6) 1.1073 -0.000736 0.0015 1.1088 24. B(H 22,C 7) 1.1173 0.002715 -0.0062 1.1111 25. B(H 23,C 8) 1.1192 0.001907 -0.0043 1.1149 26. B(H 24,C 8) 1.1156 0.001687 -0.0037 1.1119 27. B(H 25,C 9) 1.1009 -0.001796 0.0034 1.1044 28. A(C 1,C 0,H 10) 116.88 0.001285 -0.23 116.65 29. A(C 9,C 0,H 10) 119.56 0.000422 -0.02 119.53 30. A(C 1,C 0,C 9) 123.56 -0.001703 0.25 123.81 31. A(H 11,C 1,H 12) 102.72 -0.001138 0.35 103.08 32. A(C 2,C 1,H 12) 110.85 0.001885 -0.43 110.41 33. A(C 2,C 1,H 11) 113.03 0.004946 -1.89 111.14 34. A(C 0,C 1,H 11) 106.29 -0.003442 0.96 107.25 35. A(C 0,C 1,C 2) 116.68 -0.000953 0.41 117.09 36. A(C 0,C 1,H 12) 106.14 -0.001790 0.80 106.94 37. A(C 7,C 2,H 13) 108.30 0.002566 -1.14 107.17 38. A(C 1,C 2,H 13) 109.31 0.000765 -0.87 108.44 39. A(C 3,C 2,H 13) 102.80 -0.004242 2.14 104.94 40. A(C 1,C 2,C 7) 118.13 0.003811 -1.01 117.12 41. A(C 1,C 2,C 3) 108.20 -0.002288 0.35 108.55 42. A(C 3,C 2,C 7) 109.01 -0.001774 1.13 110.14 43. A(H 14,C 3,H 15) 107.83 0.001475 -1.21 106.62 44. A(C 4,C 3,H 15) 111.05 0.003306 -1.22 109.83 45. A(C 2,C 3,H 14) 108.75 0.000762 0.04 108.79 46. A(C 2,C 3,C 4) 113.29 -0.001668 0.80 114.09 47. A(C 4,C 3,H 14) 107.75 -0.002513 1.40 109.15 48. A(C 2,C 3,H 15) 108.02 -0.001220 0.15 108.17 49. A(C 5,C 4,H 16) 107.83 -0.003309 1.72 109.56 50. A(C 3,C 4,H 16) 106.30 -0.002107 1.39 107.69 51. A(C 3,C 4,C 5) 112.87 0.002897 -0.68 112.19 52. A(H 16,C 4,H 17) 105.88 -0.000073 -0.04 105.84 53. A(C 5,C 4,H 17) 112.88 0.003373 -1.42 111.46 54. A(C 3,C 4,H 17) 110.57 -0.001414 -0.55 110.02 55. A(C 4,C 5,C 6) 109.69 -0.004143 1.60 111.29 56. A(H 18,C 5,H 19) 108.59 0.002896 -1.28 107.31 57. A(C 6,C 5,H 19) 108.71 -0.004781 1.00 109.71 58. A(C 4,C 5,H 19) 112.71 0.004602 -1.03 111.68 59. A(C 6,C 5,H 18) 108.23 0.002999 -0.71 107.52 60. A(C 4,C 5,H 18) 108.81 -0.001489 0.44 109.25 61. A(H 20,C 6,H 21) 109.51 0.005042 -1.73 107.78 62. A(C 5,C 6,H 21) 109.99 0.000185 0.13 110.12 63. A(C 7,C 6,H 20) 110.94 0.000201 -0.31 110.62 64. A(C 5,C 6,H 20) 110.29 0.001103 0.08 110.37 65. A(C 7,C 6,H 21) 107.51 -0.005141 1.17 108.68 66. A(C 5,C 6,C 7) 108.55 -0.001598 0.76 109.31 67. A(C 8,C 7,H 22) 104.82 -0.002806 0.75 105.58 68. A(C 6,C 7,H 22) 101.96 -0.001974 1.29 103.26 69. A(C 2,C 7,H 22) 108.60 0.003697 -1.32 107.28 70. A(C 6,C 7,C 8) 111.50 -0.002524 0.71 112.21 71. A(C 2,C 7,C 8) 116.48 0.000229 -0.37 116.11 72. A(C 2,C 7,C 6) 112.12 0.002936 -0.78 111.35 73. A(H 23,C 8,H 24) 102.93 0.000023 0.34 103.27 74. A(C 7,C 8,C 9) 114.92 -0.001920 0.41 115.33 75. A(C 9,C 8,H 24) 107.68 -0.003292 1.05 108.73 76. A(C 7,C 8,H 24) 109.64 0.002588 -0.41 109.23 77. A(C 9,C 8,H 23) 109.08 0.000540 -0.36 108.72 78. A(C 7,C 8,H 23) 111.84 0.002083 -0.94 110.90 79. A(C 0,C 9,C 8) 123.10 0.000466 -0.19 122.91 80. A(C 8,C 9,H 25) 118.16 0.001133 -0.21 117.95 81. A(C 0,C 9,H 25) 118.74 -0.001596 0.40 119.13 82. D(C 2,C 1,C 0,H 10) -171.15 -0.000570 0.28 -170.87 83. D(H 11,C 1,C 0,H 10) -44.07 0.002443 -1.14 -45.21 84. D(H 11,C 1,C 0,C 9) 136.70 0.002078 -0.32 136.38 85. D(C 2,C 1,C 0,C 9) 9.62 -0.000935 1.10 10.72 86. D(H 12,C 1,C 0,C 9) -114.43 -0.001320 0.77 -113.66 87. D(C 7,C 2,C 1,H 12) 124.67 -0.000595 0.22 124.89 88. D(C 3,C 2,C 1,C 0) 127.44 -0.000520 0.29 127.73 89. D(C 3,C 2,C 1,H 11) 3.75 0.000727 0.27 4.02 90. D(C 7,C 2,C 1,H 11) -120.62 0.002236 -0.84 -121.46 91. D(C 3,C 2,C 1,H 12) -110.95 -0.002104 1.33 -109.63 92. D(C 7,C 2,C 1,C 0) 3.06 0.000990 -0.82 2.25 93. D(H 14,C 3,C 2,C 1) 67.37 0.000538 -0.37 67.00 94. D(C 4,C 3,C 2,C 7) -43.20 -0.001220 1.63 -41.57 95. D(C 4,C 3,C 2,C 1) -172.85 -0.003169 1.87 -170.98 96. D(C 4,C 3,C 2,H 13) 71.57 -0.001090 1.76 73.33 97. D(H 14,C 3,C 2,H 13) -48.21 0.002618 -0.48 -48.69 98. D(H 14,C 3,C 2,C 7) -162.98 0.002487 -0.62 -163.59 99. D(H 16,C 4,C 3,H 14) -63.96 -0.002659 2.42 -61.55 100. D(C 5,C 4,C 3,H 15) -64.09 0.003239 -1.45 -65.54 101. D(H 16,C 4,C 3,C 2) 175.69 -0.000851 1.00 176.69 102. D(C 5,C 4,C 3,H 14) 178.02 0.001102 -0.16 177.86 103. D(C 5,C 4,C 3,C 2) 57.68 0.002909 -1.58 56.10 104. D(H 16,C 4,C 3,H 15) 53.92 -0.000521 1.12 55.05 105. D(H 18,C 5,C 4,H 17) 1.23 0.002320 -3.45 -2.22 106. D(H 18,C 5,C 4,H 16) 117.83 0.002062 -3.18 114.65 107. D(H 18,C 5,C 4,C 3) -125.06 -0.000970 -0.79 -125.86 108. D(C 6,C 5,C 4,H 17) 119.45 0.002673 -3.16 116.29 109. D(C 6,C 5,C 4,H 16) -123.95 0.002415 -2.89 -126.84 110. D(C 6,C 5,C 4,C 3) -6.84 -0.000617 -0.50 -7.34 111. D(C 7,C 6,C 5,H 18) 66.47 -0.001600 2.02 68.49 112. D(C 7,C 6,C 5,C 4) -52.11 0.000796 0.98 -51.13 113. D(H 20,C 6,C 5,H 19) -54.03 0.000794 0.81 -53.21 114. D(H 20,C 6,C 5,H 18) -171.80 -0.001691 2.17 -169.63 115. D(H 20,C 6,C 5,C 4) 69.62 0.000706 1.13 70.75 116. D(C 7,C 6,C 5,H 19) -175.76 0.000884 0.66 -175.10 117. D(C 8,C 7,C 6,H 20) 78.43 0.002753 -2.31 76.12 118. D(C 8,C 7,C 6,C 5) -160.24 0.003205 -1.91 -162.15 119. D(C 2,C 7,C 6,H 21) -173.93 -0.001001 -0.19 -174.12 120. D(C 2,C 7,C 6,H 20) -54.21 0.002069 -1.75 -55.96 121. D(C 2,C 7,C 6,C 5) 67.12 0.002521 -1.35 65.78 122. D(C 8,C 7,C 2,H 13) 101.64 0.005068 -3.24 98.40 123. D(C 8,C 7,C 2,C 3) -147.22 0.000537 -0.74 -147.95 124. D(C 8,C 7,C 2,C 1) -23.24 -0.001205 -0.02 -23.26 125. D(C 6,C 7,C 2,H 13) -128.24 0.004500 -3.32 -131.56 126. D(C 6,C 7,C 2,C 3) -17.09 -0.000030 -0.82 -17.92 127. D(C 8,C 7,C 6,H 21) -41.29 -0.000317 -0.75 -42.05 128. D(C 6,C 7,C 2,C 1) 106.88 -0.001772 -0.10 106.78 129. D(H 23,C 8,C 7,H 22) 26.32 0.001713 0.69 27.01 130. D(H 23,C 8,C 7,C 6) 135.87 -0.003064 2.80 138.67 131. D(H 23,C 8,C 7,C 2) -93.71 -0.001057 2.03 -91.68 132. D(C 9,C 8,C 7,H 22) 151.38 0.002656 -0.27 151.11 133. D(C 9,C 8,C 7,C 6) -99.07 -0.002121 1.84 -97.23 134. D(C 9,C 8,C 7,C 2) 31.35 -0.000113 1.07 32.42 135. D(H 25,C 9,C 8,H 23) -73.41 0.001538 -1.35 -74.77 136. D(H 25,C 9,C 8,C 7) 160.09 -0.000234 -0.10 159.99 137. D(C 0,C 9,C 8,H 24) -142.89 0.000550 -1.40 -144.29 138. D(C 0,C 9,C 8,H 23) 106.09 0.001891 -2.15 103.94 139. D(C 0,C 9,C 8,C 7) -20.40 0.000119 -0.90 -21.30 140. D(H 25,C 9,C 0,H 10) -0.23 0.000857 -0.28 -0.52 141. D(H 25,C 9,C 0,C 1) 178.98 0.001237 -1.12 177.85 142. D(C 8,C 9,C 0,H 10) -179.73 0.000489 0.51 -179.22 143. D(C 8,C 9,C 0,C 1) -0.53 0.000870 -0.33 -0.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.329 %) Internal coordinates : 0.000 s ( 0.759 %) B/P matrices and projection : 0.002 s (46.572 %) Hessian update/contruction : 0.000 s ( 9.977 %) Making the step : 0.001 s (27.020 %) Converting the step to Cartesian: 0.000 s ( 3.480 %) Storing new data : 0.000 s ( 0.780 %) Checking convergence : 0.000 s ( 0.928 %) Final printing : 0.000 s ( 9.133 %) Total time : 0.005 s Time for energy+gradient : 7.381 s Time for complete geometry iter : 7.966 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.489163 0.870658 -0.381766 C -1.258496 1.659571 -0.024933 C -0.048506 0.868318 0.518057 C 1.211818 1.250319 -0.319673 C 2.439869 0.379375 -0.033095 C 2.146511 -1.134964 -0.241776 C 0.648237 -1.384033 -0.506474 C -0.191063 -0.683470 0.596558 C -1.635280 -1.232364 0.669185 C -2.665550 -0.425846 -0.064427 H -3.290233 1.415219 -0.911806 H -0.977698 2.256920 -0.921466 H -1.573652 2.439044 0.708129 H 0.170346 1.227185 1.544841 H 1.464412 2.313162 -0.119381 H 0.945606 1.184231 -1.396308 H 3.249476 0.699955 -0.723547 H 2.816708 0.581937 0.991603 H 2.419671 -1.691077 0.680076 H 2.747746 -1.556980 -1.072408 H 0.365411 -1.006922 -1.511992 H 0.432629 -2.471363 -0.479536 H 0.300350 -1.012647 1.537186 H -1.962275 -1.352499 1.728239 H -1.651489 -2.272859 0.277617 H -3.615386 -0.920871 -0.333413 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.703837 1.645305 -0.721432 1 C 6.0000 0 12.011 -2.378212 3.136135 -0.047116 2 C 6.0000 0 12.011 -0.091662 1.640884 0.978986 3 C 6.0000 0 12.011 2.290003 2.362760 -0.604095 4 C 6.0000 0 12.011 4.610685 0.716915 -0.062540 5 C 6.0000 0 12.011 4.056317 -2.144771 -0.456891 6 C 6.0000 0 12.011 1.224991 -2.615443 -0.957098 7 C 6.0000 0 12.011 -0.361057 -1.291571 1.127331 8 C 6.0000 0 12.011 -3.090232 -2.328831 1.264577 9 C 6.0000 0 12.011 -5.037159 -0.804733 -0.121749 10 H 1.0000 0 1.008 -6.217640 2.674377 -1.723064 11 H 1.0000 0 1.008 -1.847582 4.264961 -1.741318 12 H 1.0000 0 1.008 -2.973771 4.609126 1.338169 13 H 1.0000 0 1.008 0.321908 2.319043 2.919326 14 H 1.0000 0 1.008 2.767338 4.371243 -0.225597 15 H 1.0000 0 1.008 1.786937 2.237871 -2.638640 16 H 1.0000 0 1.008 6.140619 1.322723 -1.367306 17 H 1.0000 0 1.008 5.322808 1.099702 1.873859 18 H 1.0000 0 1.008 4.572515 -3.195673 1.285156 19 H 1.0000 0 1.008 5.192487 -2.942265 -2.026557 20 H 1.0000 0 1.008 0.690527 -1.902806 -2.857251 21 H 1.0000 0 1.008 0.817549 -4.670199 -0.906192 22 H 1.0000 0 1.008 0.567580 -1.913625 2.904861 23 H 1.0000 0 1.008 -3.708162 -2.555852 3.265899 24 H 1.0000 0 1.008 -3.120862 -4.295081 0.524620 25 H 1.0000 0 1.008 -6.832090 -1.740193 -0.630060 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504744918527 0.00000000 0.00000000 C 2 1 0 1.544342676480 117.10023050 0.00000000 C 3 2 1 1.560810891825 108.57524570 127.72549304 C 4 3 2 1.532573003712 114.05321057 189.01967482 C 5 4 3 1.556544564153 112.13502240 56.08923798 C 6 5 4 1.541727543966 111.30577234 352.65928253 C 7 6 5 1.553027527605 109.29180600 308.90665064 C 8 7 6 1.546713575319 112.20257186 197.84131048 C 1 2 3 1.346380224539 123.78753638 10.72312044 H 1 2 3 1.104175261755 116.65486887 189.13181239 H 2 1 3 1.113303456242 107.25481618 125.65542649 H 2 1 3 1.115473211038 106.92568683 235.61660425 H 3 2 1 1.109489174266 108.31348047 241.19331072 H 4 3 2 1.110656506357 108.72706493 66.98553046 H 4 3 2 1.111025986344 108.18439667 311.55532788 H 5 4 3 1.111286643655 107.67726937 176.67538801 H 5 4 3 1.110425894556 109.92698674 291.56385040 H 6 5 4 1.110715446590 109.23745772 234.11466293 H 6 5 4 1.108841708249 111.62376765 115.58278041 H 7 6 5 1.110526869792 110.37078822 70.78381966 H 7 6 5 1.108827478296 110.07289722 189.63957796 H 8 7 6 1.111137210066 103.21507226 310.99865724 H 9 8 7 1.114877832838 110.89823179 138.69852919 H 9 8 7 1.111853523021 109.21883021 25.54580141 H 10 1 2 1.104351133762 119.13787427 177.84817397 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843555797426 0.00000000 0.00000000 C 2 1 0 2.918384715474 117.10023050 0.00000000 C 3 2 1 2.949505132391 108.57524570 127.72549304 C 4 3 2 2.896143257256 114.05321057 189.01967482 C 5 4 3 2.941442941493 112.13502240 56.08923798 C 6 5 4 2.913442831218 111.30577234 352.65928253 C 7 6 5 2.934796705614 109.29180600 308.90665064 C 8 7 6 2.922865064971 112.20257186 197.84131048 C 1 2 3 2.544289896506 123.78753638 10.72312044 H 1 2 3 2.086588848568 116.65486887 189.13181239 H 2 1 3 2.103838636246 107.25481618 125.65542649 H 2 1 3 2.107938878587 106.92568683 235.61660425 H 3 2 1 2.096630687914 108.31348047 241.19331072 H 4 3 2 2.098836625873 108.72706493 66.98553046 H 4 3 2 2.099534841860 108.18439667 311.55532788 H 5 4 3 2.100027412793 107.67726937 176.67538801 H 5 4 3 2.098400832725 109.92698674 291.56385040 H 6 5 4 2.098948006771 109.23745772 234.11466293 H 6 5 4 2.095407154460 111.62376765 115.58278041 H 7 6 5 2.098591648268 110.37078822 70.78381966 H 7 6 5 2.095380263745 110.07289722 189.63957796 H 8 7 6 2.099745024233 103.21507226 310.99865724 H 9 8 7 2.106813776843 110.89823179 138.69852919 H 9 8 7 2.101098659545 109.21883021 25.54580141 H 10 1 2 2.086921198495 119.13787427 177.84817397 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5523 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13825 la=0 lb=0: 1857 shell pairs la=1 lb=0: 2082 shell pairs la=1 lb=1: 614 shell pairs la=2 lb=0: 582 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.68 MB left = 4085.32 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.155417150643 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.509e-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 ... 0.002 sec Total time needed ... 0.006 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 ... 110379 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4245 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8560374219066489 0.00e+00 1.04e-03 8.41e-03 1.14e-02 0.700 0.2 2 -389.8566011564730616 -5.64e-04 8.94e-04 7.21e-03 8.86e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8570231956837233 -4.22e-04 6.67e-04 5.33e-03 6.43e-03 0.700 0.2 4 -389.8573188205182305 -2.96e-04 1.59e-03 1.25e-02 4.57e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8580137862439869 -6.95e-04 4.58e-05 3.08e-04 2.80e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8580141214656578 -3.35e-07 4.48e-05 4.38e-04 5.56e-05 0.3 7 -389.8580138485231146 2.73e-07 2.75e-05 2.47e-04 9.63e-05 0.2 8 -389.8580143177549644 -4.69e-07 4.23e-06 3.46e-05 5.61e-06 0.2 9 -389.8580143067804329 1.10e-08 2.34e-06 2.82e-05 1.47e-05 0.2 10 -389.8580143169506300 -1.02e-08 1.63e-06 1.57e-05 4.66e-06 0.2 11 -389.8580143204721935 -3.52e-09 1.07e-06 1.05e-05 8.32e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.85801431827554 Eh -10608.57590 eV Components: Nuclear Repulsion : 551.15541715064319 Eh 14997.70137 eV Electronic Energy : -941.01343146891872 Eh -25606.27727 eV One Electron Energy: -1618.06406824597366 Eh -44029.76173 eV Two Electron Energy: 677.05063677705493 Eh 18423.48446 eV Virial components: Potential Energy : -774.83180319587154 Eh -21084.24527 eV Kinetic Energy : 384.97378887759601 Eh 10475.66937 eV Virial Ratio : 2.01268716359864 DFT components: N(Alpha) : 37.999986835768 electrons N(Beta) : 37.999986835768 electrons N(Total) : 75.999973671536 electrons E(X) : -57.062648440237 Eh E(C) : -2.515233709179 Eh E(XC) : -59.577882149415 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5216e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0548e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0744e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7950e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.3245e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1254e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.027608699 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.885623017150 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000564885 0.000257141 -0.000137361 2 C : -0.000260285 0.000546821 -0.000019004 3 C : 0.000021623 0.000327440 0.000176323 4 C : 0.000348918 0.000423953 -0.000122367 5 C : 0.000520800 0.000119239 -0.000007882 6 C : 0.000440145 -0.000306280 -0.000075102 7 C : 0.000231933 -0.000501994 -0.000203713 8 C : -0.000034854 -0.000268118 0.000214723 9 C : -0.000362755 -0.000420888 0.000224311 10 C : -0.000600286 -0.000146024 -0.000027591 11 H : -0.000108498 0.000052976 -0.000052807 12 H : -0.000064761 0.000141675 -0.000048102 13 H : -0.000074071 0.000142614 0.000029972 14 H : 0.000017664 0.000124959 0.000121096 15 H : 0.000091725 0.000131547 -0.000011952 16 H : 0.000098513 0.000102102 -0.000076058 17 H : 0.000122780 0.000037573 -0.000024565 18 H : 0.000145323 0.000040150 0.000029218 19 H : 0.000118072 -0.000089101 0.000007122 20 H : 0.000098864 -0.000077297 -0.000044822 21 H : 0.000076649 -0.000126238 -0.000112272 22 H : 0.000043356 -0.000156746 -0.000049850 23 H : 0.000003177 -0.000096460 0.000110049 24 H : -0.000096232 -0.000099575 0.000099607 25 H : -0.000089773 -0.000119167 0.000027215 26 H : -0.000123141 -0.000040304 -0.000026188 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 ... 0.0018441391 RMS gradient ... 0.0002088076 MAX gradient ... 0.0006002857 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001884415 0.001784008 -0.001177272 2 C : 0.010016151 -0.002175665 0.001634563 3 C : -0.012102142 -0.003994541 0.002781244 4 C : 0.003060185 0.001631466 -0.006120427 5 C : -0.001355004 0.000409537 0.006934273 6 C : 0.006236998 -0.001581313 -0.000981474 7 C : -0.000290756 -0.005064153 -0.005489995 8 C : -0.000848780 0.009676067 0.002576801 9 C : 0.002691020 0.000252096 0.001338228 10 C : 0.000398461 -0.002047457 0.001412717 11 H : -0.000334586 -0.000044846 -0.000354625 12 H : -0.002779084 0.000645148 0.000043072 13 H : -0.001575532 0.000579097 -0.000764499 14 H : 0.003175058 0.000434222 -0.001644548 15 H : 0.001404759 -0.000598470 0.001824749 16 H : -0.001079054 -0.000274823 0.000348958 17 H : -0.000967765 -0.000092600 -0.002224979 18 H : 0.001229235 0.000956039 -0.000628808 19 H : -0.001796048 0.001340919 0.001339633 20 H : -0.001280738 -0.000404784 -0.000526074 21 H : 0.001594931 0.002046602 0.000443286 22 H : -0.000548638 0.000384365 0.002054602 23 H : -0.000055108 -0.002179323 -0.001489231 24 H : -0.000722591 -0.002383829 -0.001014226 25 H : -0.001370571 0.000315779 -0.000026018 26 H : -0.000815984 0.000386461 -0.000289950 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001845924 -0.0000155104 -0.0002429109 Norm of the Cartesian gradient ... 0.0260444938 RMS gradient ... 0.0029489582 MAX gradient ... 0.0121021421 ------- TIMINGS ------- Total SCF gradient time .... 1.362 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.062 sec ( 4.6%) RI-J Coulomb gradient .... 0.282 sec ( 20.7%) XC gradient .... 0.977 sec ( 71.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.885623017 Eh Current gradient norm .... 0.026044494 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 .... 0.961550632 Lowest eigenvalues of augmented Hessian: -0.002320679 0.013488687 0.016182836 0.016373996 0.023751016 Length of the computed step .... 0.285609210 The final length of the internal step .... 0.285609210 Converting the step to Cartesian space: Initial RMS(Int)= 0.0238838420 Transforming coordinates: Iter 0: RMS(Cart)= 0.0495301806 RMS(Int)= 0.0239096739 Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000059 done Storing new coordinates .... done The predicted energy change is .... -0.001254992 Previously predicted energy change .... -0.003811789 Actually observed energy change .... -0.004750776 Ratio of predicted to observed change .... 1.246337504 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0047507758 0.0000050000 NO RMS gradient 0.0011347778 0.0001000000 NO MAX gradient 0.0042816234 0.0003000000 NO RMS step 0.0238838420 0.0020000000 NO MAX step 0.0757995826 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0132 Max(Angles) 1.67 Max(Dihed) 4.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5047 0.001436 -0.0008 1.5039 2. B(C 2,C 1) 1.5443 -0.003132 0.0126 1.5569 3. B(C 3,C 2) 1.5608 0.004282 -0.0074 1.5534 4. B(C 4,C 3) 1.5326 0.000119 0.0005 1.5330 5. B(C 5,C 4) 1.5565 0.000747 0.0022 1.5587 6. B(C 6,C 5) 1.5417 0.002251 -0.0027 1.5390 7. B(C 7,C 2) 1.5603 -0.002626 0.0132 1.5735 8. B(C 7,C 6) 1.5530 0.003286 -0.0070 1.5460 9. B(C 8,C 7) 1.5467 0.000777 0.0029 1.5497 10. B(C 9,C 8) 1.5000 0.000100 0.0014 1.5014 11. B(C 9,C 0) 1.3464 0.001300 0.0007 1.3471 12. B(H 10,C 0) 1.1042 0.000391 0.0004 1.1046 13. B(H 11,C 1) 1.1133 -0.000389 -0.0002 1.1131 14. B(H 12,C 1) 1.1155 0.000346 -0.0007 1.1148 15. B(H 13,C 2) 1.1095 -0.000756 0.0001 1.1095 16. B(H 14,C 3) 1.1107 0.000076 0.0004 1.1110 17. B(H 15,C 3) 1.1110 -0.000061 0.0016 1.1127 18. B(H 16,C 4) 1.1113 0.000651 -0.0017 1.1096 19. B(H 17,C 4) 1.1104 0.000011 0.0011 1.1116 20. B(H 18,C 5) 1.1107 -0.000001 0.0006 1.1113 21. B(H 19,C 5) 1.1088 -0.000147 0.0006 1.1095 22. B(H 20,C 6) 1.1105 -0.000115 0.0018 1.1124 23. B(H 21,C 6) 1.1088 -0.000220 0.0009 1.1097 24. B(H 22,C 7) 1.1111 -0.000639 -0.0000 1.1111 25. B(H 23,C 8) 1.1149 -0.000493 0.0000 1.1149 26. B(H 24,C 8) 1.1119 -0.000267 -0.0005 1.1114 27. B(H 25,C 9) 1.1044 0.000600 -0.0000 1.1043 28. A(C 1,C 0,H 10) 116.65 0.000673 -0.15 116.51 29. A(C 9,C 0,H 10) 119.54 0.000164 0.03 119.56 30. A(C 1,C 0,C 9) 123.79 -0.000837 0.11 123.90 31. A(H 11,C 1,H 12) 103.03 -0.000895 0.46 103.50 32. A(C 2,C 1,H 12) 110.38 0.001498 -0.51 109.88 33. A(C 2,C 1,H 11) 111.13 0.002297 -1.38 109.74 34. A(C 0,C 1,H 11) 107.25 -0.001855 0.77 108.02 35. A(C 0,C 1,C 2) 117.10 0.000059 0.12 117.22 36. A(C 0,C 1,H 12) 106.93 -0.001401 0.70 107.63 37. A(C 7,C 2,H 13) 107.05 0.001194 -0.80 106.25 38. A(C 1,C 2,H 13) 108.31 0.000447 -0.69 107.62 39. A(C 3,C 2,H 13) 104.97 -0.002187 1.67 106.64 40. A(C 1,C 2,C 7) 117.11 0.001248 -0.62 116.49 41. A(C 1,C 2,C 3) 108.58 -0.000330 0.07 108.64 42. A(C 3,C 2,C 7) 110.13 -0.000721 0.67 110.80 43. A(H 14,C 3,H 15) 106.63 0.000721 -0.90 105.73 44. A(C 4,C 3,H 15) 109.84 0.001407 -0.84 109.00 45. A(C 2,C 3,H 14) 108.73 0.000505 0.01 108.74 46. A(C 2,C 3,C 4) 114.05 -0.000492 0.39 114.45 47. A(C 4,C 3,H 14) 109.14 -0.001328 1.11 110.25 48. A(C 2,C 3,H 15) 108.18 -0.000724 0.15 108.34 49. A(C 5,C 4,H 16) 109.55 -0.000790 0.99 110.54 50. A(C 3,C 4,H 16) 107.68 -0.000993 1.03 108.71 51. A(C 3,C 4,C 5) 112.14 0.000733 -0.45 111.69 52. A(H 16,C 4,H 17) 105.87 -0.000390 0.07 105.95 53. A(C 5,C 4,H 17) 111.42 0.001884 -1.07 110.35 54. A(C 3,C 4,H 17) 109.93 -0.000618 -0.39 109.54 55. A(C 4,C 5,C 6) 111.31 -0.000822 0.94 112.25 56. A(H 18,C 5,H 19) 107.33 0.001164 -0.90 106.42 57. A(C 6,C 5,H 19) 109.68 -0.001660 0.52 110.20 58. A(C 4,C 5,H 19) 111.62 0.001478 -0.66 110.96 59. A(C 6,C 5,H 18) 107.49 0.000418 -0.14 107.35 60. A(C 4,C 5,H 18) 109.24 -0.000534 0.23 109.47 61. A(H 20,C 6,H 21) 107.79 0.002318 -1.29 106.50 62. A(C 5,C 6,H 21) 110.07 0.000775 -0.20 109.87 63. A(C 7,C 6,H 20) 110.63 0.000532 -0.35 110.28 64. A(C 5,C 6,H 20) 110.37 -0.000421 0.41 110.78 65. A(C 7,C 6,H 21) 108.66 -0.002573 0.83 109.49 66. A(C 5,C 6,C 7) 109.29 -0.000626 0.61 109.91 67. A(C 8,C 7,H 22) 105.55 -0.001009 0.57 106.12 68. A(C 6,C 7,H 22) 103.22 -0.001619 1.33 104.54 69. A(C 2,C 7,H 22) 107.27 0.001799 -0.95 106.31 70. A(C 6,C 7,C 8) 112.20 -0.000800 0.37 112.58 71. A(C 2,C 7,C 8) 116.14 0.000222 -0.48 115.66 72. A(C 2,C 7,C 6) 111.32 0.001183 -0.57 110.75 73. A(H 23,C 8,H 24) 103.26 -0.000566 0.52 103.78 74. A(C 7,C 8,C 9) 115.31 -0.000488 0.06 115.37 75. A(C 9,C 8,H 24) 108.72 -0.001612 0.82 109.54 76. A(C 7,C 8,H 24) 109.22 0.001553 -0.37 108.85 77. A(C 9,C 8,H 23) 108.73 -0.000092 -0.15 108.58 78. A(C 7,C 8,H 23) 110.90 0.001139 -0.78 110.11 79. A(C 0,C 9,C 8) 122.89 -0.000050 -0.18 122.71 80. A(C 8,C 9,H 25) 117.96 0.000755 -0.15 117.81 81. A(C 0,C 9,H 25) 119.14 -0.000699 0.32 119.46 82. D(C 2,C 1,C 0,H 10) -170.87 -0.000281 0.45 -170.42 83. D(H 11,C 1,C 0,H 10) -45.21 0.001283 -0.67 -45.88 84. D(H 11,C 1,C 0,C 9) 136.38 0.001242 -0.09 136.28 85. D(C 2,C 1,C 0,C 9) 10.72 -0.000322 1.02 11.74 86. D(H 12,C 1,C 0,C 9) -113.66 -0.001201 1.03 -112.63 87. D(C 7,C 2,C 1,H 12) 124.90 -0.000336 0.24 125.14 88. D(C 3,C 2,C 1,C 0) 127.73 -0.000043 0.11 127.84 89. D(C 3,C 2,C 1,H 11) 4.02 0.000470 0.16 4.18 90. D(C 7,C 2,C 1,H 11) -121.43 0.000772 -0.34 -121.77 91. D(C 3,C 2,C 1,H 12) -109.66 -0.000638 0.74 -108.91 92. D(C 7,C 2,C 1,C 0) 2.28 0.000259 -0.39 1.89 93. D(H 14,C 3,C 2,C 1) 66.99 0.000286 0.36 67.35 94. D(C 4,C 3,C 2,C 7) -41.55 -0.000550 1.78 -39.76 95. D(C 4,C 3,C 2,C 1) -170.98 -0.001387 2.04 -168.94 96. D(C 4,C 3,C 2,H 13) 73.36 -0.000653 1.99 75.35 97. D(H 14,C 3,C 2,H 13) -48.67 0.001019 0.32 -48.35 98. D(H 14,C 3,C 2,C 7) -163.58 0.001123 0.11 -163.47 99. D(H 16,C 4,C 3,H 14) -61.52 -0.001158 2.68 -58.84 100. D(C 5,C 4,C 3,H 15) -65.54 0.000932 0.18 -65.36 101. D(H 16,C 4,C 3,C 2) 176.68 -0.000490 1.63 178.31 102. D(C 5,C 4,C 3,H 14) 177.90 0.000029 1.07 178.97 103. D(C 5,C 4,C 3,C 2) 56.09 0.000698 0.02 56.11 104. D(H 16,C 4,C 3,H 15) 55.05 -0.000255 1.79 56.84 105. D(H 18,C 5,C 4,H 17) -2.19 0.001431 -4.34 -6.53 106. D(H 18,C 5,C 4,H 16) 114.62 0.001587 -4.25 110.37 107. D(H 18,C 5,C 4,C 3) -125.89 0.000283 -2.60 -128.49 108. D(C 6,C 5,C 4,H 17) 116.35 0.001107 -3.83 112.53 109. D(C 6,C 5,C 4,H 16) -126.83 0.001263 -3.73 -130.57 110. D(C 6,C 5,C 4,C 3) -7.34 -0.000042 -2.09 -9.43 111. D(C 7,C 6,C 5,H 18) 68.49 -0.000660 2.68 71.17 112. D(C 7,C 6,C 5,C 4) -51.09 0.000211 1.96 -49.14 113. D(H 20,C 6,C 5,H 19) -53.25 0.000057 2.02 -51.22 114. D(H 20,C 6,C 5,H 18) -169.63 -0.000677 2.90 -166.73 115. D(H 20,C 6,C 5,C 4) 70.78 0.000193 2.17 72.96 116. D(C 7,C 6,C 5,H 19) -175.12 0.000075 1.80 -173.32 117. D(C 8,C 7,C 6,H 20) 76.12 0.001659 -1.97 74.15 118. D(C 8,C 7,C 6,C 5) -162.16 0.001065 -1.28 -163.43 119. D(C 2,C 7,C 6,H 21) -174.10 -0.000576 0.14 -173.96 120. D(C 2,C 7,C 6,H 20) -55.96 0.000995 -1.12 -57.08 121. D(C 2,C 7,C 6,C 5) 65.77 0.000401 -0.43 65.34 122. D(C 8,C 7,C 2,H 13) 98.47 0.002244 -3.10 95.37 123. D(C 8,C 7,C 2,C 3) -147.95 -0.000044 -1.22 -149.17 124. D(C 8,C 7,C 2,C 1) -23.28 -0.000133 -1.03 -24.31 125. D(C 6,C 7,C 2,H 13) -131.49 0.002439 -3.57 -135.05 126. D(C 6,C 7,C 2,C 3) -17.90 0.000151 -1.69 -19.59 127. D(C 8,C 7,C 6,H 21) -42.02 0.000088 -0.71 -42.73 128. D(C 6,C 7,C 2,C 1) 106.76 0.000062 -1.50 105.27 129. D(H 23,C 8,C 7,H 22) 26.99 0.000891 1.84 28.83 130. D(H 23,C 8,C 7,C 6) 138.70 -0.001935 3.82 142.52 131. D(H 23,C 8,C 7,C 2) -91.68 -0.000785 2.92 -88.76 132. D(C 9,C 8,C 7,H 22) 151.10 0.001331 1.02 152.12 133. D(C 9,C 8,C 7,C 6) -97.19 -0.001496 3.00 -94.19 134. D(C 9,C 8,C 7,C 2) 32.43 -0.000346 2.10 34.53 135. D(H 25,C 9,C 8,H 23) -74.77 0.001210 -2.16 -76.94 136. D(H 25,C 9,C 8,C 7) 159.99 0.000129 -1.03 158.96 137. D(C 0,C 9,C 8,H 24) -144.29 -0.000009 -1.86 -146.15 138. D(C 0,C 9,C 8,H 23) 103.95 0.001504 -2.80 101.16 139. D(C 0,C 9,C 8,C 7) -21.29 0.000423 -1.66 -22.95 140. D(H 25,C 9,C 0,H 10) -0.52 0.000479 -0.07 -0.59 141. D(H 25,C 9,C 0,C 1) 177.85 0.000528 -0.66 177.19 142. D(C 8,C 9,C 0,H 10) -179.23 0.000163 0.57 -178.66 143. D(C 8,C 9,C 0,C 1) -0.86 0.000212 -0.02 -0.88 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.407 %) Internal coordinates : 0.000 s ( 0.621 %) B/P matrices and projection : 0.002 s (44.542 %) Hessian update/contruction : 0.000 s ( 7.577 %) Making the step : 0.001 s (30.116 %) Converting the step to Cartesian: 0.000 s ( 3.703 %) Storing new data : 0.000 s ( 0.599 %) Checking convergence : 0.000 s ( 0.835 %) Final printing : 0.001 s (11.580 %) Total time : 0.005 s Time for energy+gradient : 7.171 s Time for complete geometry iter : 7.762 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.480138 0.853309 -0.410300 C -1.261393 1.653986 -0.042377 C -0.039550 0.872081 0.523124 C 1.222590 1.261976 -0.294211 C 2.446945 0.378122 -0.029178 C 2.134661 -1.127982 -0.281936 C 0.633143 -1.381340 -0.504863 C -0.186929 -0.692025 0.609789 C -1.639136 -1.225773 0.696365 C -2.659824 -0.438671 -0.073722 H -3.275110 1.389288 -0.958756 H -0.951687 2.240230 -0.936430 H -1.579009 2.437410 0.684286 H 0.132252 1.224826 1.560982 H 1.465531 2.326595 -0.089327 H 0.967798 1.213097 -1.376218 H 3.278562 0.718129 -0.680375 H 2.795072 0.530267 1.015446 H 2.443139 -1.723813 0.603971 H 2.720416 -1.516122 -1.140516 H 0.314151 -1.010178 -1.503769 H 0.429106 -2.472103 -0.493939 H 0.311564 -1.000519 1.553648 H -1.963879 -1.282870 1.761420 H -1.653595 -2.284399 0.358258 H -3.604682 -0.943520 -0.341881 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.686782 1.612520 -0.775354 1 C 6.0000 0 12.011 -2.383688 3.125580 -0.080081 2 C 6.0000 0 12.011 -0.074739 1.647995 0.988561 3 C 6.0000 0 12.011 2.310360 2.384790 -0.555979 4 C 6.0000 0 12.011 4.624057 0.714546 -0.055138 5 C 6.0000 0 12.011 4.033925 -2.131577 -0.532782 6 C 6.0000 0 12.011 1.196466 -2.610354 -0.954053 7 C 6.0000 0 12.011 -0.353245 -1.307738 1.152333 8 C 6.0000 0 12.011 -3.097519 -2.316375 1.315938 9 C 6.0000 0 12.011 -5.026340 -0.828968 -0.139313 10 H 1.0000 0 1.008 -6.189060 2.625373 -1.811785 11 H 1.0000 0 1.008 -1.798428 4.233421 -1.769597 12 H 1.0000 0 1.008 -2.983894 4.606038 1.293112 13 H 1.0000 0 1.008 0.249921 2.314586 2.949829 14 H 1.0000 0 1.008 2.769452 4.396627 -0.168804 15 H 1.0000 0 1.008 1.828874 2.292421 -2.600675 16 H 1.0000 0 1.008 6.195585 1.357067 -1.285723 17 H 1.0000 0 1.008 5.281921 1.002059 1.918915 18 H 1.0000 0 1.008 4.616863 -3.257535 1.141340 19 H 1.0000 0 1.008 5.140840 -2.865055 -2.155262 20 H 1.0000 0 1.008 0.593659 -1.908959 -2.841712 21 H 1.0000 0 1.008 0.810892 -4.671598 -0.933409 22 H 1.0000 0 1.008 0.588771 -1.890707 2.935969 23 H 1.0000 0 1.008 -3.711193 -2.424273 3.328601 24 H 1.0000 0 1.008 -3.124842 -4.316889 0.677010 25 H 1.0000 0 1.008 -6.811862 -1.782995 -0.646061 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503924327303 0.00000000 0.00000000 C 2 1 0 1.556941433180 117.22251134 0.00000000 C 3 2 1 1.553400365501 108.69133168 127.84017033 C 4 3 2 1.533130088120 114.40636664 191.05264238 C 5 4 3 1.558767715311 111.65413629 56.06842529 C 6 5 4 1.538975443779 112.21097790 350.54934921 C 7 6 5 1.546001558939 109.85833520 310.87774552 C 8 7 6 1.549608808908 112.56997019 196.53904695 C 1 2 3 1.347139097352 123.88726769 11.73117535 H 1 2 3 1.104561966407 116.51144881 189.56855902 H 2 1 3 1.113073092740 108.02214469 124.53790677 H 2 1 3 1.114752260290 107.62186145 235.64567126 H 3 2 1 1.109546975579 107.55370021 242.94701960 H 4 3 2 1.111040131651 108.73199206 67.34358061 H 4 3 2 1.112674979039 108.33518144 312.86293447 H 5 4 3 1.109617204127 108.68809981 178.27827775 H 5 4 3 1.111566341853 109.49113346 293.58858290 H 6 5 4 1.111307517216 109.46092089 231.49064797 H 6 5 4 1.109467758731 110.96123779 114.32655626 H 7 6 5 1.112353188544 110.78983568 72.96860283 H 7 6 5 1.109736423253 109.86302330 190.37165905 H 8 7 6 1.111096185765 104.51838321 311.24131922 H 9 8 7 1.114926031794 110.11895907 142.55427311 H 9 8 7 1.111402348792 108.86137955 29.41061258 H 10 1 2 1.104326857066 119.46491939 177.17715039 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842005104745 0.00000000 0.00000000 C 2 1 0 2.942192915265 117.22251134 0.00000000 C 3 2 1 2.935501267129 108.69133168 127.84017033 C 4 3 2 2.897195994222 114.40636664 191.05264238 C 5 4 3 2.945644088337 111.65413629 56.06842529 C 6 5 4 2.908242115572 112.21097790 350.54934921 C 7 6 5 2.921519549009 109.85833520 310.87774552 C 8 7 6 2.928336263548 112.56997019 196.53904695 C 1 2 3 2.545723958293 123.88726769 11.73117535 H 1 2 3 2.087319614455 116.51144881 189.56855902 H 2 1 3 2.103403312315 108.02214469 124.53790677 H 2 1 3 2.106576479117 107.62186145 235.64567126 H 3 2 1 2.096739916565 107.55370021 242.94701960 H 4 3 2 2.099561572617 108.73199206 67.34358061 H 4 3 2 2.102650986450 108.33518144 312.86293447 H 5 4 3 2.096872629287 108.68809981 178.27827775 H 5 4 3 2.100555965787 109.49113346 293.58858290 H 6 5 4 2.100066858107 109.46092089 231.49064797 H 6 5 4 2.096590218418 110.96123779 114.32655626 H 7 6 5 2.102042890542 110.78983568 72.96860283 H 7 6 5 2.097097920785 109.86302330 190.37165905 H 8 7 6 2.099667499541 104.51838321 311.24131922 H 9 8 7 2.106904859670 110.11895907 142.55427311 H 9 8 7 2.100246063813 108.86137955 29.41061258 H 10 1 2 2.086875322189 119.46491939 177.17715039 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5522 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13828 la=0 lb=0: 1857 shell pairs la=1 lb=0: 2081 shell pairs la=1 lb=1: 614 shell pairs la=2 lb=0: 582 shell pairs la=2 lb=1: 336 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.68 MB left = 4085.32 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 550.744574694802 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.741e-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 ... 0.002 sec Total time needed ... 0.006 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 ... 110383 Total number of batches ... 1740 Average number of points per batch ... 63 Average number of grid points per atom ... 4246 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8571361591284585 0.00e+00 6.97e-04 4.51e-03 1.57e-02 0.700 0.3 2 -389.8578410902618998 -7.05e-04 6.08e-04 4.11e-03 1.22e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8583781069626184 -5.37e-04 4.60e-04 3.11e-03 8.83e-03 0.700 0.2 4 -389.8587574619251654 -3.79e-04 1.11e-03 7.47e-03 6.27e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8596467945798167 -8.89e-04 3.71e-05 1.63e-04 9.95e-05 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8596471179930631 -3.23e-07 3.14e-05 2.47e-04 3.05e-05 0.3 7 -389.8596471141669326 3.83e-09 1.43e-05 1.39e-04 3.54e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.85964723421364 Eh -10608.62033 eV Components: Nuclear Repulsion : 550.74457469480183 Eh 14986.52178 eV Electronic Energy : -940.60422192901547 Eh -25595.14211 eV One Electron Energy: -1617.25257825921608 Eh -44007.67996 eV Two Electron Energy: 676.64835633020061 Eh 18412.53785 eV Virial components: Potential Energy : -774.79529548757159 Eh -21083.25184 eV Kinetic Energy : 384.93564825335790 Eh 10474.63151 eV Virial Ratio : 2.01279174584946 DFT components: N(Alpha) : 37.999995563132 electrons N(Beta) : 37.999995563132 electrons N(Total) : 75.999991126263 electrons E(X) : -57.054261541959 Eh E(C) : -2.514304250667 Eh E(XC) : -59.568565792627 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8261e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3906e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4319e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9539e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.5401e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9752e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.027600839 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.887248073600 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000567597 0.000254604 -0.000147141 2 C : -0.000260753 0.000547111 -0.000025218 3 C : 0.000023466 0.000327542 0.000179180 4 C : 0.000350507 0.000428026 -0.000113326 5 C : 0.000523372 0.000117097 -0.000004392 6 C : 0.000439911 -0.000306211 -0.000087662 7 C : 0.000231274 -0.000505541 -0.000205701 8 C : -0.000035303 -0.000268984 0.000221272 9 C : -0.000360670 -0.000415253 0.000234466 10 C : -0.000600845 -0.000147726 -0.000030052 11 H : -0.000108455 0.000052298 -0.000055253 12 H : -0.000064871 0.000142669 -0.000049456 13 H : -0.000074750 0.000143552 0.000027772 14 H : 0.000016663 0.000124705 0.000122663 15 H : 0.000091553 0.000132057 -0.000009360 16 H : 0.000099825 0.000102944 -0.000072726 17 H : 0.000122676 0.000037688 -0.000023350 18 H : 0.000145087 0.000038303 0.000028760 19 H : 0.000116199 -0.000089125 0.000003232 20 H : 0.000098202 -0.000076430 -0.000048426 21 H : 0.000075380 -0.000128270 -0.000112908 22 H : 0.000043961 -0.000157441 -0.000050622 23 H : 0.000003402 -0.000095647 0.000112157 24 H : -0.000095866 -0.000097989 0.000101078 25 H : -0.000088781 -0.000118878 0.000031685 26 H : -0.000123585 -0.000041101 -0.000026671 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 ... 0.0018500378 RMS gradient ... 0.0002094755 MAX gradient ... 0.0006008447 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001148750 0.001540713 -0.001423375 2 C : 0.002556711 0.000667351 0.001044385 3 C : -0.002038933 0.000459402 0.001248911 4 C : 0.001414620 0.001134994 -0.001754944 5 C : 0.002195302 0.001533879 0.000414700 6 C : 0.001775490 -0.001320213 -0.000522983 7 C : 0.000574237 -0.003468169 -0.001118362 8 C : -0.000005403 0.001679486 0.002868458 9 C : -0.000528652 -0.001125887 -0.000181070 10 C : -0.000837611 -0.001766947 0.001061373 11 H : -0.000391564 0.000240898 -0.000300537 12 H : -0.000741885 0.000149451 0.000283797 13 H : -0.000684905 0.000438271 -0.000515117 14 H : 0.000895724 -0.000277190 -0.000806565 15 H : 0.000092410 -0.000004577 0.000731124 16 H : -0.000240224 0.000088127 -0.000322578 17 H : -0.000651603 0.000364970 -0.000893982 18 H : 0.000604987 0.000103208 0.000110136 19 H : -0.001650527 0.000117825 0.000906357 20 H : 0.000125356 -0.000097106 0.000223541 21 H : 0.000712960 0.000948915 -0.000419052 22 H : -0.000412773 0.000179103 0.000533307 23 H : -0.000045737 -0.000309610 -0.000805396 24 H : -0.000240701 -0.001559126 -0.000666779 25 H : -0.000467890 0.000273215 0.000114628 26 H : -0.000860641 0.000009017 0.000190021 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002155762 -0.0001649062 -0.0000704544 Norm of the Cartesian gradient ... 0.0092805808 RMS gradient ... 0.0010508189 MAX gradient ... 0.0034681687 ------- TIMINGS ------- Total SCF gradient time .... 1.306 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.061 sec ( 4.6%) RI-J Coulomb gradient .... 0.279 sec ( 21.4%) XC gradient .... 0.886 sec ( 67.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.887248074 Eh Current gradient norm .... 0.009280581 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 .... 0.937118476 Lowest eigenvalues of augmented Hessian: -0.001355450 0.008424363 0.016037410 0.016206202 0.023666460 Length of the computed step .... 0.372430398 The final length of the internal step .... 0.372430398 Converting the step to Cartesian space: Initial RMS(Int)= 0.0311441945 Transforming coordinates: Iter 0: RMS(Cart)= 0.0707647424 RMS(Int)= 0.7389512064 Iter 5: RMS(Cart)= 0.0000000463 RMS(Int)= 0.0000000327 done Storing new coordinates .... done The predicted energy change is .... -0.000771728 Previously predicted energy change .... -0.001254992 Actually observed energy change .... -0.001625056 Ratio of predicted to observed change .... 1.294874368 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0016250564 0.0000050000 NO RMS gradient 0.0007077429 0.0001000000 NO MAX gradient 0.0030187943 0.0003000000 NO RMS step 0.0311441945 0.0020000000 NO MAX step 0.0953592494 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 1.16 Max(Dihed) 5.46 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) 1.5039 0.002110 -0.0029 1.5010 2. B(C 2,C 1) 1.5569 0.000970 0.0064 1.5634 3. B(C 3,C 2) 1.5534 0.003019 -0.0086 1.5448 4. B(C 4,C 3) 1.5331 0.001213 -0.0018 1.5313 5. B(C 5,C 4) 1.5588 0.002346 -0.0020 1.5568 6. B(C 6,C 5) 1.5390 0.001278 -0.0026 1.5364 7. B(C 7,C 2) 1.5734 0.001833 0.0051 1.5786 8. B(C 7,C 6) 1.5460 0.002197 -0.0069 1.5391 9. B(C 8,C 7) 1.5496 0.002852 -0.0026 1.5470 10. B(C 9,C 8) 1.5015 0.001079 -0.0007 1.5008 11. B(C 9,C 0) 1.3471 0.002628 -0.0013 1.3459 12. B(H 10,C 0) 1.1046 0.000547 -0.0004 1.1042 13. B(H 11,C 1) 1.1131 -0.000355 0.0002 1.1132 14. B(H 12,C 1) 1.1148 0.000166 -0.0006 1.1142 15. B(H 13,C 2) 1.1095 -0.000705 0.0009 1.1104 16. B(H 14,C 3) 1.1110 0.000150 0.0001 1.1111 17. B(H 15,C 3) 1.1127 0.000368 0.0005 1.1132 18. B(H 16,C 4) 1.1096 0.000150 -0.0010 1.1087 19. B(H 17,C 4) 1.1116 0.000305 0.0004 1.1119 20. B(H 18,C 5) 1.1113 0.000201 0.0000 1.1114 21. B(H 19,C 5) 1.1095 -0.000073 0.0006 1.1100 22. B(H 20,C 6) 1.1124 0.000487 0.0004 1.1127 23. B(H 21,C 6) 1.1097 -0.000094 0.0008 1.1105 24. B(H 22,C 7) 1.1111 -0.000618 0.0007 1.1118 25. B(H 23,C 8) 1.1149 -0.000484 0.0006 1.1156 26. B(H 24,C 8) 1.1114 -0.000291 -0.0001 1.1113 27. B(H 25,C 9) 1.1043 0.000686 -0.0008 1.1035 28. A(C 1,C 0,H 10) 116.51 0.000100 -0.05 116.46 29. A(C 9,C 0,H 10) 119.57 0.000047 0.04 119.61 30. A(C 1,C 0,C 9) 123.89 -0.000149 -0.00 123.88 31. A(H 11,C 1,H 12) 103.46 -0.000433 0.42 103.88 32. A(C 2,C 1,H 12) 109.86 0.000751 -0.47 109.39 33. A(C 2,C 1,H 11) 109.75 0.000438 -0.88 108.87 34. A(C 0,C 1,H 11) 108.02 -0.000557 0.57 108.59 35. A(C 0,C 1,C 2) 117.22 0.000368 -0.08 117.14 36. A(C 0,C 1,H 12) 107.62 -0.000700 0.55 108.17 37. A(C 7,C 2,H 13) 106.20 0.000164 -0.48 105.72 38. A(C 1,C 2,H 13) 107.55 0.000071 -0.44 107.11 39. A(C 3,C 2,H 13) 106.65 -0.000470 1.12 107.78 40. A(C 1,C 2,C 7) 116.47 -0.000066 -0.43 116.04 41. A(C 1,C 2,C 3) 108.69 0.000264 0.09 108.78 42. A(C 3,C 2,C 7) 110.77 -0.000013 0.24 111.01 43. A(H 14,C 3,H 15) 105.75 0.000233 -0.62 105.14 44. A(C 4,C 3,H 15) 109.01 0.000337 -0.55 108.45 45. A(C 2,C 3,H 14) 108.73 0.000015 0.13 108.86 46. A(C 2,C 3,C 4) 114.41 0.000019 0.03 114.43 47. A(C 4,C 3,H 14) 110.24 -0.000286 0.79 111.03 48. A(C 2,C 3,H 15) 108.34 -0.000300 0.16 108.49 49. A(C 5,C 4,H 16) 110.55 0.000451 0.41 110.97 50. A(C 3,C 4,H 16) 108.69 -0.000253 0.69 109.38 51. A(C 3,C 4,C 5) 111.65 -0.000211 -0.32 111.33 52. A(H 16,C 4,H 17) 105.95 -0.000048 0.03 105.98 53. A(C 5,C 4,H 17) 110.33 0.000201 -0.60 109.73 54. A(C 3,C 4,H 17) 109.49 -0.000140 -0.21 109.29 55. A(C 4,C 5,C 6) 112.21 0.000563 0.46 112.67 56. A(H 18,C 5,H 19) 106.43 0.000096 -0.59 105.84 57. A(C 6,C 5,H 19) 110.21 0.000234 0.15 110.36 58. A(C 4,C 5,H 19) 110.96 -0.000302 -0.34 110.62 59. A(C 6,C 5,H 18) 107.34 -0.000684 0.22 107.56 60. A(C 4,C 5,H 18) 109.46 0.000055 0.06 109.52 61. A(H 20,C 6,H 21) 106.50 0.000543 -0.89 105.62 62. A(C 5,C 6,H 21) 109.86 0.000700 -0.32 109.55 63. A(C 7,C 6,H 20) 110.28 0.000583 -0.41 109.86 64. A(C 5,C 6,H 20) 110.79 -0.000796 0.51 111.30 65. A(C 7,C 6,H 21) 109.49 -0.000832 0.59 110.08 66. A(C 5,C 6,C 7) 109.86 -0.000179 0.48 110.34 67. A(C 8,C 7,H 22) 106.10 -0.000011 0.43 106.53 68. A(C 6,C 7,H 22) 104.52 -0.000827 1.16 105.68 69. A(C 2,C 7,H 22) 106.31 0.000435 -0.58 105.72 70. A(C 6,C 7,C 8) 112.57 -0.000123 0.27 112.84 71. A(C 2,C 7,C 8) 115.67 0.000223 -0.63 115.05 72. A(C 2,C 7,C 6) 110.72 0.000208 -0.43 110.30 73. A(H 23,C 8,H 24) 103.77 -0.000367 0.48 104.25 74. A(C 7,C 8,C 9) 115.33 0.000058 -0.26 115.07 75. A(C 9,C 8,H 24) 109.54 -0.000475 0.64 110.18 76. A(C 7,C 8,H 24) 108.86 0.000597 -0.24 108.62 77. A(C 9,C 8,H 23) 108.59 -0.000214 0.01 108.60 78. A(C 7,C 8,H 23) 110.12 0.000348 -0.53 109.58 79. A(C 0,C 9,C 8) 122.70 -0.000122 -0.22 122.48 80. A(C 8,C 9,H 25) 117.81 0.000259 -0.06 117.75 81. A(C 0,C 9,H 25) 119.46 -0.000134 0.27 119.73 82. D(C 2,C 1,C 0,H 10) -170.43 -0.000104 0.75 -169.68 83. D(H 11,C 1,C 0,H 10) -45.89 0.000292 -0.01 -45.91 84. D(H 11,C 1,C 0,C 9) 136.27 0.000348 0.31 136.58 85. D(C 2,C 1,C 0,C 9) 11.73 -0.000048 1.07 12.80 86. D(H 12,C 1,C 0,C 9) -112.62 -0.000740 1.30 -111.33 87. D(C 7,C 2,C 1,H 12) 125.14 -0.000145 0.38 125.52 88. D(C 3,C 2,C 1,C 0) 127.84 0.000044 0.17 128.01 89. D(C 3,C 2,C 1,H 11) 4.17 0.000144 0.21 4.39 90. D(C 7,C 2,C 1,H 11) -121.74 -0.000014 0.14 -121.61 91. D(C 3,C 2,C 1,H 12) -108.94 0.000013 0.46 -108.49 92. D(C 7,C 2,C 1,C 0) 1.92 -0.000113 0.09 2.01 93. D(H 14,C 3,C 2,C 1) 67.34 0.000019 1.25 68.59 94. D(C 4,C 3,C 2,C 7) -39.78 -0.000224 2.11 -37.68 95. D(C 4,C 3,C 2,C 1) -168.95 -0.000330 2.40 -166.54 96. D(C 4,C 3,C 2,H 13) 75.36 -0.000300 2.30 77.67 97. D(H 14,C 3,C 2,H 13) -48.35 0.000049 1.15 -47.20 98. D(H 14,C 3,C 2,C 7) -163.49 0.000124 0.95 -162.54 99. D(H 16,C 4,C 3,H 14) -58.82 -0.000378 3.13 -55.69 100. D(C 5,C 4,C 3,H 15) -65.37 -0.000321 1.73 -63.64 101. D(H 16,C 4,C 3,C 2) 178.28 -0.000189 2.32 180.60 102. D(C 5,C 4,C 3,H 14) 178.97 -0.000635 2.34 181.31 103. D(C 5,C 4,C 3,C 2) 56.07 -0.000446 1.53 57.60 104. D(H 16,C 4,C 3,H 15) 56.84 -0.000064 2.52 59.36 105. D(H 18,C 5,C 4,H 17) -6.51 0.000785 -5.37 -11.88 106. D(H 18,C 5,C 4,H 16) 110.36 0.001120 -5.46 104.89 107. D(H 18,C 5,C 4,C 3) -128.51 0.000967 -4.50 -133.01 108. D(C 6,C 5,C 4,H 17) 112.55 0.000320 -4.76 107.78 109. D(C 6,C 5,C 4,H 16) -130.58 0.000656 -4.86 -135.44 110. D(C 6,C 5,C 4,C 3) -9.45 0.000503 -3.90 -13.35 111. D(C 7,C 6,C 5,H 18) 71.17 -0.000249 3.53 74.71 112. D(C 7,C 6,C 5,C 4) -49.12 -0.000207 3.06 -46.06 113. D(H 20,C 6,C 5,H 19) -51.23 -0.000311 3.16 -48.07 114. D(H 20,C 6,C 5,H 18) -166.73 -0.000165 3.67 -163.06 115. D(H 20,C 6,C 5,C 4) 72.97 -0.000123 3.20 76.17 116. D(C 7,C 6,C 5,H 19) -173.32 -0.000395 3.03 -170.29 117. D(C 8,C 7,C 6,H 20) 74.14 0.000632 -1.27 72.87 118. D(C 8,C 7,C 6,C 5) -163.46 -0.000101 -0.58 -164.04 119. D(C 2,C 7,C 6,H 21) -173.94 -0.000261 0.72 -173.23 120. D(C 2,C 7,C 6,H 20) -57.07 0.000245 -0.25 -57.32 121. D(C 2,C 7,C 6,C 5) 65.32 -0.000488 0.45 65.77 122. D(C 8,C 7,C 2,H 13) 95.40 0.000628 -3.37 92.03 123. D(C 8,C 7,C 2,C 3) -149.17 0.000158 -2.20 -151.37 124. D(C 8,C 7,C 2,C 1) -24.30 0.000457 -2.21 -26.51 125. D(C 6,C 7,C 2,H 13) -135.02 0.000846 -3.98 -138.99 126. D(C 6,C 7,C 2,C 3) -19.59 0.000376 -2.80 -22.39 127. D(C 8,C 7,C 6,H 21) -42.73 0.000126 -0.30 -43.03 128. D(C 6,C 7,C 2,C 1) 105.28 0.000675 -2.81 102.47 129. D(H 23,C 8,C 7,H 22) 28.82 0.000062 3.19 32.01 130. D(H 23,C 8,C 7,C 6) 142.55 -0.000991 4.93 147.48 131. D(H 23,C 8,C 7,C 2) -88.77 -0.000604 3.99 -84.78 132. D(C 9,C 8,C 7,H 22) 152.12 0.000100 2.56 154.68 133. D(C 9,C 8,C 7,C 6) -94.15 -0.000953 4.29 -89.85 134. D(C 9,C 8,C 7,C 2) 34.53 -0.000565 3.36 37.89 135. D(H 25,C 9,C 8,H 23) -76.94 0.000746 -3.02 -79.96 136. D(H 25,C 9,C 8,C 7) 158.95 0.000414 -2.12 156.83 137. D(C 0,C 9,C 8,H 24) -146.14 0.000077 -2.47 -148.61 138. D(C 0,C 9,C 8,H 23) 101.16 0.000866 -3.35 97.81 139. D(C 0,C 9,C 8,C 7) -22.94 0.000534 -2.45 -25.40 140. D(H 25,C 9,C 0,H 10) -0.60 0.000127 0.10 -0.50 141. D(H 25,C 9,C 0,C 1) 177.18 0.000070 -0.23 176.94 142. D(C 8,C 9,C 0,H 10) -178.67 -0.000002 0.45 -178.23 143. D(C 8,C 9,C 0,C 1) -0.90 -0.000059 0.11 -0.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.467 %) Internal coordinates : 0.000 s ( 0.667 %) B/P matrices and projection : 0.002 s (43.642 %) Hessian update/contruction : 0.000 s ( 8.070 %) Making the step : 0.001 s (30.880 %) Converting the step to Cartesian: 0.000 s ( 3.779 %) Storing new data : 0.000 s ( 0.600 %) Checking convergence : 0.000 s ( 0.845 %) Final printing : 0.000 s (11.027 %) Total time : 0.004 s Time for energy+gradient : 6.571 s Time for complete geometry iter : 7.156 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.461530 0.824677 -0.445956 C -1.261331 1.643581 -0.068463 C -0.035891 0.878387 0.528972 C 1.231862 1.270567 -0.261646 C 2.440998 0.366029 -0.005847 C 2.114915 -1.120083 -0.335384 C 0.609091 -1.367237 -0.512121 C -0.178835 -0.690565 0.623910 C -1.631390 -1.209557 0.739536 C -2.639801 -0.458286 -0.079718 H -3.247455 1.341190 -1.024550 H -0.927407 2.216928 -0.962380 H -1.589623 2.432068 0.647016 H 0.092617 1.233151 1.573345 H 1.476157 2.333025 -0.046802 H 0.993192 1.240799 -1.348571 H 3.302652 0.725892 -0.603484 H 2.748692 0.455721 1.058879 H 2.466834 -1.770747 0.494009 H 2.669889 -1.452489 -1.237449 H 0.250678 -0.992583 -1.496648 H 0.409174 -2.459584 -0.517190 H 0.337617 -0.983927 1.563783 H -1.952638 -1.187867 1.807618 H -1.646007 -2.287990 0.471468 H -3.572461 -0.981097 -0.352837 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.651618 1.558413 -0.842735 1 C 6.0000 0 12.011 -2.383571 3.105918 -0.129376 2 C 6.0000 0 12.011 -0.067823 1.659911 0.999612 3 C 6.0000 0 12.011 2.327882 2.401024 -0.494439 4 C 6.0000 0 12.011 4.612818 0.691694 -0.011050 5 C 6.0000 0 12.011 3.996611 -2.116650 -0.633784 6 C 6.0000 0 12.011 1.151016 -2.583704 -0.967768 7 C 6.0000 0 12.011 -0.337949 -1.304979 1.179019 8 C 6.0000 0 12.011 -3.082880 -2.285732 1.397520 9 C 6.0000 0 12.011 -4.988501 -0.866034 -0.150645 10 H 1.0000 0 1.008 -6.136800 2.534481 -1.936119 11 H 1.0000 0 1.008 -1.752544 4.189387 -1.818634 12 H 1.0000 0 1.008 -3.003952 4.595943 1.222683 13 H 1.0000 0 1.008 0.175021 2.330318 2.973191 14 H 1.0000 0 1.008 2.789532 4.408778 -0.088443 15 H 1.0000 0 1.008 1.876861 2.344770 -2.548429 16 H 1.0000 0 1.008 6.241107 1.371737 -1.140419 17 H 1.0000 0 1.008 5.194275 0.861188 2.000992 18 H 1.0000 0 1.008 4.661640 -3.346227 0.933541 19 H 1.0000 0 1.008 5.045358 -2.744807 -2.338439 20 H 1.0000 0 1.008 0.473712 -1.875710 -2.828255 21 H 1.0000 0 1.008 0.773226 -4.647940 -0.977348 22 H 1.0000 0 1.008 0.638004 -1.859353 2.955121 23 H 1.0000 0 1.008 -3.689952 -2.244744 3.415903 24 H 1.0000 0 1.008 -3.110502 -4.323675 0.890945 25 H 1.0000 0 1.008 -6.750973 -1.854005 -0.666766 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.501193877600 0.00000000 0.00000000 C 2 1 0 1.563379127145 117.11497150 0.00000000 C 3 2 1 1.544693764963 108.87186199 127.99900560 C 4 3 2 1.531545714157 114.36262906 193.46184790 C 5 4 3 1.556743885602 111.28966712 57.52744032 C 6 5 4 1.536172849385 112.53639774 346.61937453 C 7 6 5 1.539246177856 110.25119598 313.94387218 C 8 7 6 1.546815442643 112.85287993 195.90038415 C 1 2 3 1.346069466293 123.87571488 12.77272656 H 1 2 3 1.104189275138 116.46477629 190.29545297 H 2 1 3 1.113247776031 108.59275238 123.78532800 H 2 1 3 1.114180318603 108.17681610 235.90019662 H 3 2 1 1.110444362694 107.08247878 244.26654857 H 4 3 2 1.111149746895 108.91949394 68.59692678 H 4 3 2 1.113218125287 108.48108964 314.64214806 H 5 4 3 1.108655830526 109.38128015 180.55308670 H 5 4 3 1.111918787320 109.31490926 296.15564819 H 6 5 4 1.111351877461 109.54828867 226.99033128 H 6 5 4 1.110049662797 110.68093411 110.66355105 H 7 6 5 1.112708609201 111.30729574 76.15404595 H 7 6 5 1.110501732821 109.58788315 192.60690815 H 8 7 6 1.111820072542 105.67192013 311.93258926 H 9 8 7 1.115558764808 109.60102764 147.51890835 H 9 8 7 1.111347345089 108.65727427 34.19791688 H 10 1 2 1.103531227016 119.74519076 176.94226407 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.836845302583 0.00000000 0.00000000 C 2 1 0 2.954358393794 117.11497150 0.00000000 C 3 2 1 2.919048176555 108.87186199 127.99900560 C 4 3 2 2.894201961338 114.36262906 193.46184790 C 5 4 3 2.941819604443 111.28966712 57.52744032 C 6 5 4 2.902945979703 112.53639774 346.61937453 C 7 6 5 2.908753728833 110.25119598 313.94387218 C 8 7 6 2.923057566316 112.85287993 195.90038415 C 1 2 3 2.543702648527 123.87571488 12.77272656 H 1 2 3 2.086615330024 116.46477629 190.29545297 H 2 1 3 2.103733415896 108.59275238 123.78532800 H 2 1 3 2.105495665964 108.17681610 235.90019662 H 3 2 1 2.098435732449 107.08247878 244.26654857 H 4 3 2 2.099768715408 108.91949394 68.59692678 H 4 3 2 2.103677384109 108.48108964 314.64214806 H 5 4 3 2.095055896469 109.38128015 180.55308670 H 5 4 3 2.101221991197 109.31490926 296.15564819 H 6 5 4 2.100150686820 109.54828867 226.99033128 H 6 5 4 2.097689857738 110.68093411 110.66355105 H 7 6 5 2.102714538247 111.30729574 76.15404595 H 7 6 5 2.098544146276 109.58788315 192.60690815 H 8 7 6 2.101035447301 105.67192013 311.93258926 H 9 8 7 2.108100551782 109.60102764 147.51890835 H 9 8 7 2.100142121878 108.65727427 34.19791688 H 10 1 2 2.085371799290 119.74519076 176.94226407 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5529 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13867 la=0 lb=0: 1859 shell pairs la=1 lb=0: 2087 shell pairs la=1 lb=1: 612 shell pairs la=2 lb=0: 582 shell pairs la=2 lb=1: 337 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.69 MB left = 4085.31 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.758185609714 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.899e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110356 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4244 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8559859879827627 0.00e+00 8.03e-04 5.70e-03 2.12e-02 0.700 0.3 2 -389.8572727683877019 -1.29e-03 7.19e-04 5.19e-03 1.64e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -389.8582588207735853 -9.86e-04 5.53e-04 3.92e-03 1.19e-02 0.700 0.2 4 -389.8589573945669144 -6.99e-04 1.36e-03 9.41e-03 8.46e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8605928936876808 -1.64e-03 5.10e-05 2.48e-04 1.34e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8605935765364165 -6.83e-07 4.12e-05 2.42e-04 5.29e-05 0.2 7 -389.8605936825646268 -1.06e-07 1.78e-05 1.03e-04 2.79e-05 0.2 8 -389.8605937498743970 -6.73e-08 1.18e-05 6.56e-05 1.31e-05 0.2 9 -389.8605937611672516 -1.13e-08 3.81e-06 5.27e-05 1.45e-05 0.2 10 -389.8605937521311944 9.04e-09 3.23e-06 3.71e-05 2.53e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86059375754769 Eh -10608.64609 eV Components: Nuclear Repulsion : 551.75818560971447 Eh 15014.10353 eV Electronic Energy : -941.61877936726216 Eh -25622.74962 eV One Electron Energy: -1619.27313440889748 Eh -44062.66209 eV Two Electron Energy: 677.65435504163531 Eh 18439.91247 eV Virial components: Potential Energy : -774.81651126440102 Eh -21083.82915 eV Kinetic Energy : 384.95591750685327 Eh 10475.18306 eV Virial Ratio : 2.01274087766324 DFT components: N(Alpha) : 37.999988888609 electrons N(Beta) : 37.999988888609 electrons N(Total) : 75.999977777218 electrons E(X) : -57.059667056414 Eh E(C) : -2.514937015606 Eh E(XC) : -59.574604072020 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.0361e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7071e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2294e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3384e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5342e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7079e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.027705781 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.888299538820 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000572915 0.000250319 -0.000159046 2 C : -0.000264309 0.000547905 -0.000034754 3 C : 0.000023876 0.000327947 0.000181959 4 C : 0.000354940 0.000431412 -0.000101470 5 C : 0.000526571 0.000111692 0.000004666 6 C : 0.000441295 -0.000307171 -0.000105628 7 C : 0.000231328 -0.000506764 -0.000211206 8 C : -0.000033936 -0.000265621 0.000227300 9 C : -0.000359453 -0.000408430 0.000250897 10 C : -0.000601652 -0.000151498 -0.000030736 11 H : -0.000109622 0.000051449 -0.000058948 12 H : -0.000065945 0.000144768 -0.000051981 13 H : -0.000076280 0.000145185 0.000024451 14 H : 0.000016024 0.000125033 0.000123086 15 H : 0.000092547 0.000133394 -0.000005795 16 H : 0.000101760 0.000103623 -0.000068193 17 H : 0.000123503 0.000037221 -0.000020796 18 H : 0.000145006 0.000035485 0.000029876 19 H : 0.000114544 -0.000089468 -0.000002198 20 H : 0.000097884 -0.000075775 -0.000053674 21 H : 0.000074019 -0.000129203 -0.000113687 22 H : 0.000044936 -0.000159756 -0.000052484 23 H : 0.000005076 -0.000093836 0.000112871 24 H : -0.000095474 -0.000095827 0.000104201 25 H : -0.000088107 -0.000119165 0.000038490 26 H : -0.000125616 -0.000042918 -0.000027202 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 ... 0.0018597269 RMS gradient ... 0.0002105726 MAX gradient ... 0.0006016516 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000026238 0.000294589 -0.000794065 2 C : -0.002522212 0.001558709 0.000408073 3 C : 0.004509674 0.002886244 -0.000947758 4 C : -0.000777237 -0.000436838 0.001401074 5 C : 0.002811378 0.001709110 -0.002718271 6 C : -0.001299961 -0.000664319 0.000291789 7 C : 0.001365753 -0.000585127 0.001352544 8 C : 0.000014563 -0.003380951 0.001884573 9 C : -0.001922914 -0.000846579 -0.001837591 10 C : -0.000617165 -0.000276426 0.000613038 11 H : -0.000131950 0.000270443 -0.000009060 12 H : 0.000701162 -0.000155100 0.000250682 13 H : 0.000053193 0.000120487 -0.000160196 14 H : -0.000478802 -0.000482010 -0.000049788 15 H : -0.000747917 0.000269843 -0.000045975 16 H : 0.000213108 0.000308716 -0.000329920 17 H : -0.000617859 0.000469117 -0.000181964 18 H : 0.000183488 -0.000578998 0.000201746 19 H : -0.001292857 -0.000413842 0.000441539 20 H : 0.000844586 -0.000140738 0.000593211 21 H : -0.000131689 -0.000001806 -0.000495882 22 H : -0.000092907 0.000018316 -0.000386010 23 H : -0.000037031 0.000973610 0.000031808 24 H : 0.000079658 -0.000887784 -0.000151486 25 H : 0.000258185 0.000102948 0.000056590 26 H : -0.000390488 -0.000131613 0.000581303 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003237918 -0.0002099643 0.0003123971 Norm of the Cartesian gradient ... 0.0099537953 RMS gradient ... 0.0011270454 MAX gradient ... 0.0045096745 ------- TIMINGS ------- Total SCF gradient time .... 1.317 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.057 sec ( 4.3%) RI-J Coulomb gradient .... 0.263 sec ( 20.0%) XC gradient .... 0.945 sec ( 71.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.888299539 Eh Current gradient norm .... 0.009953795 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 .... 0.876131648 Lowest eigenvalues of augmented Hessian: -0.001454801 0.004073102 0.016000617 0.016256945 0.023582369 Length of the computed step .... 0.550227720 The final length of the internal step .... 0.550227720 Converting the step to Cartesian space: Initial RMS(Int)= 0.0460123534 Transforming coordinates: Iter 0: RMS(Cart)= 0.1086161968 RMS(Int)= 0.0457462204 Iter 5: RMS(Cart)= 0.0000005278 RMS(Int)= 0.0000003465 done Storing new coordinates .... done The predicted energy change is .... -0.000947622 Previously predicted energy change .... -0.000771728 Actually observed energy change .... -0.001051465 Ratio of predicted to observed change .... 1.362480999 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010514652 0.0000050000 NO RMS gradient 0.0005920374 0.0001000000 NO MAX gradient 0.0030468243 0.0003000000 NO RMS step 0.0460123534 0.0020000000 NO MAX step 0.1350057910 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0069 Max(Angles) 1.08 Max(Dihed) 7.74 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) 1.5012 0.000988 -0.0029 1.4983 2. B(C 2,C 1) 1.5634 0.002104 0.0033 1.5667 3. B(C 3,C 2) 1.5447 -0.000224 -0.0069 1.5378 4. B(C 4,C 3) 1.5315 0.000948 -0.0027 1.5288 5. B(C 5,C 4) 1.5567 0.001757 -0.0041 1.5526 6. B(C 6,C 5) 1.5362 -0.000430 -0.0011 1.5351 7. B(C 7,C 2) 1.5783 0.003047 -0.0006 1.5777 8. B(C 7,C 6) 1.5392 0.000206 -0.0058 1.5334 9. B(C 8,C 7) 1.5468 0.002113 -0.0060 1.5408 10. B(C 9,C 8) 1.5008 0.000476 -0.0009 1.5000 11. B(C 9,C 0) 1.3461 0.001530 -0.0017 1.3444 12. B(H 10,C 0) 1.1042 0.000225 -0.0006 1.1036 13. B(H 11,C 1) 1.1132 -0.000068 0.0001 1.1134 14. B(H 12,C 1) 1.1142 -0.000035 -0.0004 1.1138 15. B(H 13,C 2) 1.1104 -0.000258 0.0011 1.1116 16. B(H 14,C 3) 1.1111 0.000082 0.0000 1.1112 17. B(H 15,C 3) 1.1132 0.000272 0.0002 1.1134 18. B(H 16,C 4) 1.1087 -0.000229 -0.0003 1.1083 19. B(H 17,C 4) 1.1119 0.000194 0.0001 1.1120 20. B(H 18,C 5) 1.1114 0.000164 -0.0002 1.1111 21. B(H 19,C 5) 1.1100 -0.000018 0.0006 1.1106 22. B(H 20,C 6) 1.1127 0.000478 -0.0004 1.1123 23. B(H 21,C 6) 1.1105 0.000003 0.0007 1.1112 24. B(H 22,C 7) 1.1118 -0.000246 0.0010 1.1128 25. B(H 23,C 8) 1.1156 -0.000181 0.0008 1.1164 26. B(H 24,C 8) 1.1113 -0.000121 0.0001 1.1114 27. B(H 25,C 9) 1.1035 0.000247 -0.0010 1.1026 28. A(C 1,C 0,H 10) 116.46 -0.000347 0.06 116.52 29. A(C 9,C 0,H 10) 119.61 -0.000009 0.06 119.67 30. A(C 1,C 0,C 9) 123.88 0.000354 -0.12 123.75 31. A(H 11,C 1,H 12) 103.86 -0.000030 0.38 104.24 32. A(C 2,C 1,H 12) 109.39 0.000045 -0.47 108.91 33. A(C 2,C 1,H 11) 108.89 -0.000663 -0.50 108.40 34. A(C 0,C 1,H 11) 108.59 0.000362 0.47 109.06 35. A(C 0,C 1,C 2) 117.11 0.000208 -0.26 116.86 36. A(C 0,C 1,H 12) 108.18 0.000056 0.45 108.62 37. A(C 7,C 2,H 13) 105.75 -0.000385 -0.24 105.51 38. A(C 1,C 2,H 13) 107.08 -0.000251 -0.22 106.86 39. A(C 3,C 2,H 13) 107.78 0.000621 0.76 108.54 40. A(C 1,C 2,C 7) 116.01 -0.000622 -0.44 115.57 41. A(C 1,C 2,C 3) 108.87 0.000392 0.29 109.16 42. A(C 3,C 2,C 7) 110.95 0.000292 -0.11 110.84 43. A(H 14,C 3,H 15) 105.16 -0.000119 -0.44 104.72 44. A(C 4,C 3,H 15) 108.45 -0.000149 -0.43 108.03 45. A(C 2,C 3,H 14) 108.92 -0.000387 0.35 109.27 46. A(C 2,C 3,C 4) 114.36 0.000325 -0.38 113.99 47. A(C 4,C 3,H 14) 111.03 0.000374 0.63 111.66 48. A(C 2,C 3,H 15) 108.48 -0.000087 0.22 108.70 49. A(C 5,C 4,H 16) 111.01 0.000883 0.06 111.07 50. A(C 3,C 4,H 16) 109.38 0.000069 0.59 109.97 51. A(C 3,C 4,C 5) 111.29 -0.000445 -0.34 110.95 52. A(H 16,C 4,H 17) 105.96 0.000304 -0.08 105.88 53. A(C 5,C 4,H 17) 109.73 -0.000955 -0.21 109.52 54. A(C 3,C 4,H 17) 109.31 0.000177 -0.05 109.26 55. A(C 4,C 5,C 6) 112.54 0.000791 0.07 112.61 56. A(H 18,C 5,H 19) 105.83 -0.000571 -0.38 105.45 57. A(C 6,C 5,H 19) 110.39 0.001157 -0.11 110.28 58. A(C 4,C 5,H 19) 110.68 -0.000957 -0.11 110.57 59. A(C 6,C 5,H 18) 107.58 -0.000898 0.56 108.14 60. A(C 4,C 5,H 18) 109.55 0.000393 -0.05 109.49 61. A(H 20,C 6,H 21) 105.62 -0.000557 -0.63 104.99 62. A(C 5,C 6,H 21) 109.59 0.000228 -0.27 109.31 63. A(C 7,C 6,H 20) 109.88 0.000357 -0.52 109.37 64. A(C 5,C 6,H 20) 111.31 -0.000536 0.52 111.83 65. A(C 7,C 6,H 21) 110.10 0.000352 0.52 110.62 66. A(C 5,C 6,C 7) 110.25 0.000139 0.33 110.58 67. A(C 8,C 7,H 22) 106.53 0.000518 0.36 106.89 68. A(C 6,C 7,H 22) 105.67 -0.000052 1.08 106.76 69. A(C 2,C 7,H 22) 105.73 -0.000456 -0.29 105.44 70. A(C 6,C 7,C 8) 112.85 0.000122 0.34 113.20 71. A(C 2,C 7,C 8) 115.03 0.000181 -0.91 114.12 72. A(C 2,C 7,C 6) 110.26 -0.000334 -0.40 109.86 73. A(H 23,C 8,H 24) 104.24 -0.000078 0.48 104.72 74. A(C 7,C 8,C 9) 114.97 0.000200 -0.70 114.27 75. A(C 9,C 8,H 24) 110.20 0.000315 0.59 110.78 76. A(C 7,C 8,H 24) 108.66 -0.000148 -0.08 108.57 77. A(C 9,C 8,H 23) 108.63 -0.000217 0.19 108.82 78. A(C 7,C 8,H 23) 109.60 -0.000099 -0.36 109.24 79. A(C 0,C 9,C 8) 122.46 0.000094 -0.38 122.08 80. A(C 8,C 9,H 25) 117.76 -0.000320 0.10 117.87 81. A(C 0,C 9,H 25) 119.75 0.000224 0.26 120.01 82. D(C 2,C 1,C 0,H 10) -169.70 -0.000001 1.17 -168.53 83. D(H 11,C 1,C 0,H 10) -45.92 -0.000435 0.70 -45.22 84. D(H 11,C 1,C 0,C 9) 136.56 -0.000390 0.85 137.41 85. D(C 2,C 1,C 0,C 9) 12.77 0.000044 1.32 14.09 86. D(H 12,C 1,C 0,C 9) -111.33 -0.000218 1.77 -109.56 87. D(C 7,C 2,C 1,H 12) 125.53 -0.000038 0.75 126.28 88. D(C 3,C 2,C 1,C 0) 128.00 -0.000064 0.50 128.50 89. D(C 3,C 2,C 1,H 11) 4.37 -0.000152 0.48 4.85 90. D(C 7,C 2,C 1,H 11) -121.59 -0.000399 0.73 -120.86 91. D(C 3,C 2,C 1,H 12) -108.52 0.000208 0.51 -108.01 92. D(C 7,C 2,C 1,C 0) 2.04 -0.000311 0.75 2.79 93. D(H 14,C 3,C 2,C 1) 68.60 -0.000205 2.55 71.15 94. D(C 4,C 3,C 2,C 7) -37.70 -0.000073 2.97 -34.73 95. D(C 4,C 3,C 2,C 1) -166.54 0.000220 3.41 -163.13 96. D(C 4,C 3,C 2,H 13) 77.64 -0.000021 3.11 80.75 97. D(H 14,C 3,C 2,H 13) -47.23 -0.000446 2.26 -44.97 98. D(H 14,C 3,C 2,C 7) -162.57 -0.000499 2.12 -160.44 99. D(H 16,C 4,C 3,H 14) -55.71 0.000056 4.07 -51.64 100. D(C 5,C 4,C 3,H 15) -63.67 -0.000835 3.35 -60.31 101. D(H 16,C 4,C 3,C 2) -179.45 0.000026 3.34 -176.11 102. D(C 5,C 4,C 3,H 14) -178.73 -0.000811 3.80 -174.93 103. D(C 5,C 4,C 3,C 2) 57.53 -0.000840 3.06 60.59 104. D(H 16,C 4,C 3,H 15) 59.36 0.000031 3.63 62.98 105. D(H 18,C 5,C 4,H 17) -11.88 0.000440 -7.51 -19.40 106. D(H 18,C 5,C 4,H 16) 104.90 0.000755 -7.74 97.17 107. D(H 18,C 5,C 4,C 3) -133.01 0.001151 -7.15 -140.16 108. D(C 6,C 5,C 4,H 17) 107.75 0.000086 -6.79 100.95 109. D(C 6,C 5,C 4,H 16) -135.47 0.000401 -7.01 -142.48 110. D(C 6,C 5,C 4,C 3) -13.38 0.000797 -6.43 -19.81 111. D(C 7,C 6,C 5,H 18) 74.71 -0.000093 5.08 79.79 112. D(C 7,C 6,C 5,C 4) -46.06 -0.000467 4.74 -41.31 113. D(H 20,C 6,C 5,H 19) -48.05 -0.000483 4.81 -43.24 114. D(H 20,C 6,C 5,H 18) -163.08 0.000092 5.02 -158.06 115. D(H 20,C 6,C 5,C 4) 76.15 -0.000282 4.68 80.83 116. D(C 7,C 6,C 5,H 19) -170.26 -0.000667 4.88 -165.38 117. D(C 8,C 7,C 6,H 20) 72.85 -0.000244 -0.52 72.34 118. D(C 8,C 7,C 6,C 5) -164.10 -0.000586 0.02 -164.08 119. D(C 2,C 7,C 6,H 21) -173.23 -0.000043 1.55 -171.68 120. D(C 2,C 7,C 6,H 20) -57.31 -0.000306 0.79 -56.51 121. D(C 2,C 7,C 6,C 5) 65.74 -0.000647 1.33 67.07 122. D(C 8,C 7,C 2,H 13) 92.02 -0.000189 -4.61 87.41 123. D(C 8,C 7,C 2,C 3) -151.39 0.000475 -3.90 -155.29 124. D(C 8,C 7,C 2,C 1) -26.49 0.000764 -3.96 -30.45 125. D(C 6,C 7,C 2,H 13) -138.99 -0.000165 -5.29 -144.28 126. D(C 6,C 7,C 2,C 3) -22.40 0.000499 -4.58 -26.97 127. D(C 8,C 7,C 6,H 21) -43.07 0.000018 0.24 -42.83 128. D(C 6,C 7,C 2,C 1) 102.50 0.000787 -4.63 97.87 129. D(H 23,C 8,C 7,H 22) 32.00 -0.000602 5.22 37.22 130. D(H 23,C 8,C 7,C 6) 147.52 -0.000285 6.93 154.45 131. D(H 23,C 8,C 7,C 2) -84.79 -0.000487 5.86 -78.92 132. D(C 9,C 8,C 7,H 22) 154.67 -0.000822 4.67 159.35 133. D(C 9,C 8,C 7,C 6) -89.80 -0.000505 6.38 -83.43 134. D(C 9,C 8,C 7,C 2) 37.89 -0.000707 5.31 43.20 135. D(H 25,C 9,C 8,H 23) -79.97 0.000339 -4.39 -84.36 136. D(H 25,C 9,C 8,C 7) 156.83 0.000496 -3.56 153.27 137. D(C 0,C 9,C 8,H 24) -148.57 0.000251 -3.42 -151.99 138. D(C 0,C 9,C 8,H 23) 97.81 0.000296 -4.39 93.42 139. D(C 0,C 9,C 8,C 7) -25.38 0.000453 -3.56 -28.94 140. D(H 25,C 9,C 0,H 10) -0.51 -0.000127 0.24 -0.27 141. D(H 25,C 9,C 0,C 1) 176.94 -0.000181 0.09 177.03 142. D(C 8,C 9,C 0,H 10) -178.25 -0.000071 0.25 -178.00 143. D(C 8,C 9,C 0,C 1) -0.80 -0.000125 0.10 -0.70 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.585 %) Internal coordinates : 0.000 s ( 0.718 %) B/P matrices and projection : 0.002 s (42.455 %) Hessian update/contruction : 0.001 s (11.313 %) Making the step : 0.002 s (28.876 %) Converting the step to Cartesian: 0.000 s ( 4.230 %) Storing new data : 0.000 s ( 0.869 %) Checking convergence : 0.000 s ( 0.812 %) Final printing : 0.001 s (10.142 %) Total time : 0.005 s Time for energy+gradient : 6.933 s Time for complete geometry iter : 7.581 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.433406 0.776307 -0.494117 C -1.259530 1.625334 -0.110186 C -0.036555 0.888904 0.535199 C 1.247159 1.280184 -0.215499 C 2.424393 0.338506 0.041330 C 2.083792 -1.106893 -0.412150 C 0.571449 -1.339825 -0.531892 C -0.165783 -0.679308 0.639369 C -1.612582 -1.180206 0.808499 C -2.606474 -0.491092 -0.078808 H -3.205402 1.256543 -1.119729 H -0.903123 2.180292 -1.007162 H -1.608649 2.422734 0.584637 H 0.041934 1.252134 1.582815 H 1.505490 2.334838 0.020381 H 1.036272 1.278173 -1.308730 H 3.330999 0.715743 -0.472581 H 2.667542 0.340399 1.126449 H 2.489672 -1.833409 0.324105 H 2.588292 -1.345690 -1.372349 H 0.167401 -0.948309 -1.491387 H 0.366724 -2.431698 -0.558469 H 0.384422 -0.961447 1.564570 H -1.925948 -1.048913 1.871893 H -1.630054 -2.279047 0.642677 H -3.518039 -1.044254 -0.359374 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.598471 1.467008 -0.933746 1 C 6.0000 0 12.011 -2.380167 3.071436 -0.208221 2 C 6.0000 0 12.011 -0.069079 1.679785 1.011379 3 C 6.0000 0 12.011 2.356788 2.419197 -0.407235 4 C 6.0000 0 12.011 4.581439 0.639685 0.078103 5 C 6.0000 0 12.011 3.937796 -2.091725 -0.778852 6 C 6.0000 0 12.011 1.079882 -2.531903 -1.005130 7 C 6.0000 0 12.011 -0.313284 -1.283706 1.208232 8 C 6.0000 0 12.011 -3.047339 -2.230266 1.527842 9 C 6.0000 0 12.011 -4.925522 -0.928030 -0.148926 10 H 1.0000 0 1.008 -6.057331 2.374522 -2.115981 11 H 1.0000 0 1.008 -1.706655 4.120154 -1.903260 12 H 1.0000 0 1.008 -3.039905 4.578303 1.104804 13 H 1.0000 0 1.008 0.079245 2.366190 2.991086 14 H 1.0000 0 1.008 2.844963 4.412204 0.038514 15 H 1.0000 0 1.008 1.958270 2.415397 -2.473141 16 H 1.0000 0 1.008 6.294676 1.352558 -0.893048 17 H 1.0000 0 1.008 5.040924 0.643262 2.128679 18 H 1.0000 0 1.008 4.704799 -3.464641 0.612469 19 H 1.0000 0 1.008 4.891163 -2.542985 -2.593363 20 H 1.0000 0 1.008 0.316342 -1.792044 -2.818313 21 H 1.0000 0 1.008 0.693008 -4.595242 -1.055354 22 H 1.0000 0 1.008 0.726453 -1.816872 2.956608 23 H 1.0000 0 1.008 -3.639514 -1.982159 3.537366 24 H 1.0000 0 1.008 -3.080356 -4.306774 1.214484 25 H 1.0000 0 1.008 -6.648129 -1.973355 -0.679119 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.498744389074 0.00000000 0.00000000 C 2 1 0 1.566690355789 116.78535722 0.00000000 C 3 2 1 1.537715529094 109.32672024 128.44819797 C 4 3 2 1.529247978616 113.82704146 196.91841620 C 5 4 3 1.552686120460 110.81250808 60.50802236 C 6 5 4 1.534854088241 112.34642993 340.16591287 C 7 6 5 1.533507744869 110.41053855 318.69466895 C 8 7 6 1.540367667478 113.28749449 195.78780361 C 1 2 3 1.344892228721 123.74765337 14.04682459 H 1 2 3 1.103627423816 116.52514314 191.44748815 H 2 1 3 1.113359706515 109.06968961 123.32521720 H 2 1 3 1.113781534560 108.65526808 236.37381004 H 3 2 1 1.111573337274 106.84353771 245.72439061 H 4 3 2 1.111156535934 109.38821357 71.18453987 H 4 3 2 1.113386814815 108.70949294 317.37545052 H 5 4 3 1.108307495653 110.01378861 183.82871404 H 5 4 3 1.112028372516 109.33889290 299.66403842 H 6 5 4 1.111141397911 109.57341140 219.85898190 H 6 5 4 1.110641573863 110.67139897 103.99173060 H 7 6 5 1.112281631154 111.82740639 80.79086213 H 7 6 5 1.111217310955 109.42168233 196.65669832 H 8 7 6 1.112800471706 106.74514308 313.17202793 H 9 8 7 1.116352403033 109.26875693 154.51174879 H 9 8 7 1.111419243744 108.65592469 40.80802741 H 10 1 2 1.102567580557 120.04021247 177.04872858 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.832216440101 0.00000000 0.00000000 C 2 1 0 2.960615709097 116.78535722 0.00000000 C 3 2 1 2.905861221865 109.32672024 128.44819797 C 4 3 2 2.889859870436 113.82704146 196.91841620 C 5 4 3 2.934151539610 110.81250808 60.50802236 C 6 5 4 2.900453882304 112.34642993 340.16591287 C 7 6 5 2.897909662050 110.41053855 318.69466895 C 8 7 6 2.910873037080 113.28749449 195.78780361 C 1 2 3 2.541477991921 123.74765337 14.04682459 H 1 2 3 2.085553584897 116.52514314 191.44748815 H 2 1 3 2.103944933857 109.06968961 123.32521720 H 2 1 3 2.104742073336 108.65526808 236.37381004 H 3 2 1 2.100569185216 106.84353771 245.72439061 H 4 3 2 2.099781544832 109.38821357 71.18453987 H 4 3 2 2.103996161120 108.70949294 317.37545052 H 5 4 3 2.094397638957 110.01378861 183.82871404 H 5 4 3 2.101429077204 109.33889290 299.66403842 H 6 5 4 2.099752938114 109.57341140 219.85898190 H 6 5 4 2.098808407548 110.67139897 103.99173060 H 7 6 5 2.101907666673 111.82740639 80.79086213 H 7 6 5 2.099896392977 109.42168233 196.65669832 H 8 7 6 2.102888133224 106.74514308 313.17202793 H 9 8 7 2.109600310677 109.26875693 154.51174879 H 9 8 7 2.100277990647 108.65592469 40.80802741 H 10 1 2 2.083550771393 120.04021247 177.04872858 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5542 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13912 la=0 lb=0: 1859 shell pairs la=1 lb=0: 2096 shell pairs la=1 lb=1: 613 shell pairs la=2 lb=0: 584 shell pairs la=2 lb=1: 338 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.71 MB left = 4085.29 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 553.783317302358 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.052e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110334 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4244 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8510109590436059 0.00e+00 1.20e-03 7.96e-03 3.31e-02 0.700 0.2 2 -389.8539608592116110 -2.95e-03 1.09e-03 7.24e-03 2.57e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8562246589034430 -2.26e-03 8.39e-04 5.47e-03 1.86e-02 0.700 0.2 4 -389.8578295561612777 -1.60e-03 2.07e-03 1.31e-02 1.32e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8615855644624162 -3.76e-03 7.75e-05 3.61e-04 2.04e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8615871895615328 -1.63e-06 6.12e-05 3.19e-04 8.88e-05 0.2 7 -389.8615875108969249 -3.21e-07 2.56e-05 1.40e-04 3.57e-05 0.2 8 -389.8615875526013497 -4.17e-08 1.74e-05 8.96e-05 2.66e-05 0.2 9 -389.8615876031169591 -5.05e-08 6.24e-06 8.09e-05 2.12e-05 0.2 10 -389.8615875898109380 1.33e-08 4.63e-06 5.87e-05 4.35e-05 0.2 11 -389.8615876061505787 -1.63e-08 1.62e-06 1.28e-05 1.94e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86158761462684 Eh -10608.67313 eV Components: Nuclear Repulsion : 553.78331730235755 Eh 15069.21017 eV Electronic Energy : -943.64490491698439 Eh -25677.88330 eV One Electron Energy: -1623.31078312792124 Eh -44172.53210 eV Two Electron Energy: 679.66587821093685 Eh 18494.64880 eV Virial components: Potential Energy : -774.85576404645235 Eh -21084.89728 eV Kinetic Energy : 384.99417643182557 Eh 10476.22414 eV Virial Ratio : 2.01264281768601 DFT components: N(Alpha) : 38.000005974494 electrons N(Beta) : 38.000005974494 electrons N(Total) : 76.000011948987 electrons E(X) : -57.069603222940 Eh E(C) : -2.516320282765 Eh E(XC) : -59.585923505705 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6340e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2802e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6236e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0377e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9379e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3537e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.027908465 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.889496079509 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000579692 0.000241896 -0.000175341 2 C : -0.000272078 0.000548238 -0.000050078 3 C : 0.000023172 0.000328848 0.000184716 4 C : 0.000362950 0.000434067 -0.000083998 5 C : 0.000529900 0.000100919 0.000021550 6 C : 0.000443458 -0.000308413 -0.000131966 7 C : 0.000230746 -0.000504504 -0.000221795 8 C : -0.000030099 -0.000257516 0.000233415 9 C : -0.000358127 -0.000397533 0.000277003 10 C : -0.000600576 -0.000158813 -0.000028925 11 H : -0.000112140 0.000050035 -0.000064518 12 H : -0.000068340 0.000148192 -0.000056556 13 H : -0.000078828 0.000147665 0.000018972 14 H : 0.000014989 0.000125918 0.000122399 15 H : 0.000094987 0.000135557 -0.000000339 16 H : 0.000104533 0.000104374 -0.000061617 17 H : 0.000125384 0.000035922 -0.000016136 18 H : 0.000144608 0.000030772 0.000032553 19 H : 0.000112517 -0.000090171 -0.000010366 20 H : 0.000097928 -0.000074891 -0.000061383 21 H : 0.000070819 -0.000127954 -0.000114051 22 H : 0.000046385 -0.000163995 -0.000056296 23 H : 0.000008974 -0.000090472 0.000111638 24 H : -0.000094668 -0.000092138 0.000109248 25 H : -0.000087429 -0.000119814 0.000049208 26 H : -0.000129376 -0.000046191 -0.000027339 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 ... 0.0018718469 RMS gradient ... 0.0002119449 MAX gradient ... 0.0006005757 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001283057 -0.000895127 0.000167134 2 C : -0.005976076 0.001726597 -0.000388351 3 C : 0.008414925 0.003897555 -0.002699797 4 C : -0.002897931 -0.002481658 0.003285022 5 C : 0.001514060 0.001471639 -0.003292829 6 C : -0.003118866 -0.000169578 0.001124885 7 C : 0.002097213 0.002854350 0.002413800 8 C : -0.000542623 -0.006664735 0.000166769 9 C : -0.002102763 0.000301988 -0.002980353 10 C : 0.000378420 0.001208773 -0.000020144 11 H : 0.000139590 0.000225477 0.000351055 12 H : 0.001696892 -0.000325527 0.000222615 13 H : 0.000679564 -0.000223490 0.000313354 14 H : -0.001290161 -0.000428248 0.000507209 15 H : -0.001123006 0.000471135 -0.000787336 16 H : 0.000475882 0.000393073 -0.000115773 17 H : -0.000587154 0.000491874 0.000265583 18 H : 0.000170695 -0.000864708 -0.000037466 19 H : -0.000851259 -0.000555722 -0.000029037 20 H : 0.001032848 -0.000590809 0.000656084 21 H : -0.000976570 -0.000800125 -0.000190267 22 H : 0.000268418 -0.000150978 -0.001028176 23 H : 0.000037595 0.001846838 0.000798710 24 H : 0.000225829 -0.000369882 0.000348050 25 H : 0.000849465 -0.000138877 0.000072032 26 H : 0.000201956 -0.000229835 0.000877227 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0004659755 0.0000391736 0.0006962116 Norm of the Cartesian gradient ... 0.0169086511 RMS gradient ... 0.0019145277 MAX gradient ... 0.0084149254 ------- TIMINGS ------- Total SCF gradient time .... 1.469 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.083 sec ( 5.6%) RI-J Coulomb gradient .... 0.296 sec ( 20.2%) XC gradient .... 1.048 sec ( 71.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.889496080 Eh Current gradient norm .... 0.016908651 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 .... 0.849082626 Lowest eigenvalues of augmented Hessian: -0.001456231 0.002625310 0.016017159 0.016375012 0.023691746 Length of the computed step .... 0.622153896 The final length of the internal step .... 0.622153896 Converting the step to Cartesian space: Initial RMS(Int)= 0.0520271225 Transforming coordinates: Iter 0: RMS(Cart)= 0.1258430957 RMS(Int)= 0.0515525263 Iter 5: RMS(Cart)= 0.0000012119 RMS(Int)= 0.0000007731 done Storing new coordinates .... done The predicted energy change is .... -0.001009951 Previously predicted energy change .... -0.000947622 Actually observed energy change .... -0.001196541 Ratio of predicted to observed change .... 1.262677792 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011965407 0.0000050000 NO RMS gradient 0.0007359002 0.0001000000 NO MAX gradient 0.0036388686 0.0003000000 NO RMS step 0.0520271225 0.0020000000 NO MAX step 0.1485659798 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0069 Max(Angles) 1.09 Max(Dihed) 8.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4987 -0.000689 -0.0007 1.4980 2. B(C 2,C 1) 1.5667 0.001931 -0.0006 1.5661 3. B(C 3,C 2) 1.5377 -0.003639 -0.0005 1.5372 4. B(C 4,C 3) 1.5292 0.000065 -0.0019 1.5274 5. B(C 5,C 4) 1.5527 0.000525 -0.0048 1.5479 6. B(C 6,C 5) 1.5349 -0.002262 0.0024 1.5373 7. B(C 7,C 2) 1.5770 0.002630 -0.0069 1.5700 8. B(C 7,C 6) 1.5335 -0.001862 -0.0020 1.5315 9. B(C 8,C 7) 1.5404 -0.000093 -0.0065 1.5339 10. B(C 9,C 8) 1.5000 -0.000750 0.0003 1.5003 11. B(C 9,C 0) 1.3449 -0.000115 -0.0009 1.3440 12. B(H 10,C 0) 1.1036 -0.000197 -0.0004 1.1032 13. B(H 11,C 1) 1.1134 0.000208 -0.0001 1.1133 14. B(H 12,C 1) 1.1138 -0.000180 -0.0001 1.1137 15. B(H 13,C 2) 1.1116 0.000245 0.0009 1.1124 16. B(H 14,C 3) 1.1112 0.000015 -0.0002 1.1110 17. B(H 15,C 3) 1.1134 0.000026 -0.0001 1.1133 18. B(H 16,C 4) 1.1083 -0.000437 0.0004 1.1087 19. B(H 17,C 4) 1.1120 -0.000002 -0.0001 1.1119 20. B(H 18,C 5) 1.1111 0.000039 -0.0003 1.1108 21. B(H 19,C 5) 1.1106 0.000026 0.0004 1.1111 22. B(H 20,C 6) 1.1123 0.000234 -0.0010 1.1113 23. B(H 21,C 6) 1.1112 0.000127 0.0003 1.1115 24. B(H 22,C 7) 1.1128 0.000215 0.0007 1.1135 25. B(H 23,C 8) 1.1164 0.000230 0.0004 1.1168 26. B(H 24,C 8) 1.1114 0.000106 0.0001 1.1115 27. B(H 25,C 9) 1.1026 -0.000277 -0.0007 1.1019 28. A(C 1,C 0,H 10) 116.53 -0.000615 0.17 116.70 29. A(C 9,C 0,H 10) 119.68 -0.000032 0.05 119.73 30. A(C 1,C 0,C 9) 123.75 0.000647 -0.23 123.52 31. A(H 11,C 1,H 12) 104.25 0.000302 0.19 104.44 32. A(C 2,C 1,H 12) 108.92 -0.000592 -0.30 108.61 33. A(C 2,C 1,H 11) 108.44 -0.001245 0.12 108.56 34. A(C 0,C 1,H 11) 109.07 0.001040 0.20 109.27 35. A(C 0,C 1,C 2) 116.79 -0.000308 -0.34 116.44 36. A(C 0,C 1,H 12) 108.66 0.000869 0.16 108.81 37. A(C 7,C 2,H 13) 105.57 -0.000561 0.08 105.65 38. A(C 1,C 2,H 13) 106.84 -0.000525 0.14 106.98 39. A(C 3,C 2,H 13) 108.54 0.001178 0.15 108.70 40. A(C 1,C 2,C 7) 115.51 -0.000650 -0.46 115.05 41. A(C 1,C 2,C 3) 109.33 0.000332 0.50 109.83 42. A(C 3,C 2,C 7) 110.71 0.000292 -0.40 110.31 43. A(H 14,C 3,H 15) 104.73 -0.000393 -0.12 104.61 44. A(C 4,C 3,H 15) 108.04 -0.000369 -0.18 107.86 45. A(C 2,C 3,H 14) 109.39 -0.000595 0.53 109.92 46. A(C 2,C 3,C 4) 113.83 0.000440 -0.79 113.04 47. A(C 4,C 3,H 14) 111.71 0.000688 0.32 112.03 48. A(C 2,C 3,H 15) 108.71 0.000154 0.25 108.96 49. A(C 5,C 4,H 16) 111.15 0.000844 -0.26 110.89 50. A(C 3,C 4,H 16) 110.01 0.000090 0.48 110.50 51. A(C 3,C 4,C 5) 110.81 -0.000360 -0.35 110.46 52. A(H 16,C 4,H 17) 105.84 0.000351 -0.12 105.72 53. A(C 5,C 4,H 17) 109.54 -0.001339 0.19 109.73 54. A(C 3,C 4,H 17) 109.34 0.000433 0.07 109.41 55. A(C 4,C 5,C 6) 112.35 0.000366 -0.36 111.98 56. A(H 18,C 5,H 19) 105.45 -0.000973 -0.02 105.43 57. A(C 6,C 5,H 19) 110.33 0.001300 -0.32 110.01 58. A(C 4,C 5,H 19) 110.67 -0.000742 0.04 110.71 59. A(C 6,C 5,H 18) 108.20 -0.000647 0.83 109.03 60. A(C 4,C 5,H 18) 109.57 0.000613 -0.13 109.45 61. A(H 20,C 6,H 21) 104.97 -0.001266 -0.13 104.84 62. A(C 5,C 6,H 21) 109.42 -0.000513 0.06 109.48 63. A(C 7,C 6,H 20) 109.43 -0.000034 -0.46 108.97 64. A(C 5,C 6,H 20) 111.83 0.000213 0.18 112.01 65. A(C 7,C 6,H 21) 110.67 0.001216 0.33 110.99 66. A(C 5,C 6,C 7) 110.41 0.000339 0.02 110.43 67. A(C 8,C 7,H 22) 106.90 0.000808 0.17 107.07 68. A(C 6,C 7,H 22) 106.75 0.000623 0.60 107.35 69. A(C 2,C 7,H 22) 105.46 -0.001108 0.19 105.65 70. A(C 6,C 7,C 8) 113.29 0.000137 0.44 113.73 71. A(C 2,C 7,C 8) 114.05 0.000159 -1.06 113.00 72. A(C 2,C 7,C 6) 109.78 -0.000620 -0.26 109.53 73. A(H 23,C 8,H 24) 104.71 0.000076 0.40 105.11 74. A(C 7,C 8,C 9) 114.08 0.000103 -1.09 112.99 75. A(C 9,C 8,H 24) 110.83 0.000971 0.37 111.20 76. A(C 7,C 8,H 24) 108.66 -0.000811 0.25 108.91 77. A(C 9,C 8,H 23) 108.87 -0.000147 0.33 109.20 78. A(C 7,C 8,H 23) 109.27 -0.000203 -0.14 109.13 79. A(C 0,C 9,C 8) 122.03 0.000439 -0.53 121.50 80. A(C 8,C 9,H 25) 117.89 -0.000947 0.35 118.25 81. A(C 0,C 9,H 25) 120.04 0.000501 0.18 120.22 82. D(C 2,C 1,C 0,H 10) -168.55 0.000074 1.29 -167.26 83. D(H 11,C 1,C 0,H 10) -45.23 -0.000966 1.35 -43.87 84. D(H 11,C 1,C 0,C 9) 137.37 -0.000969 1.20 138.57 85. D(C 2,C 1,C 0,C 9) 14.05 0.000071 1.13 15.18 86. D(H 12,C 1,C 0,C 9) -109.58 0.000372 1.67 -107.91 87. D(C 7,C 2,C 1,H 12) 126.30 -0.000014 1.24 127.54 88. D(C 3,C 2,C 1,C 0) 128.45 -0.000291 1.07 129.52 89. D(C 3,C 2,C 1,H 11) 4.80 -0.000427 0.94 5.74 90. D(C 7,C 2,C 1,H 11) -120.84 -0.000598 1.41 -119.43 91. D(C 3,C 2,C 1,H 12) -108.06 0.000157 0.76 -107.30 92. D(C 7,C 2,C 1,C 0) 2.81 -0.000461 1.54 4.35 93. D(H 14,C 3,C 2,C 1) 71.18 -0.000458 3.76 74.94 94. D(C 4,C 3,C 2,C 7) -34.72 -0.000067 3.53 -31.20 95. D(C 4,C 3,C 2,C 1) -163.08 0.000310 4.05 -159.03 96. D(C 4,C 3,C 2,H 13) 80.72 0.000100 3.51 84.23 97. D(H 14,C 3,C 2,H 13) -45.02 -0.000668 3.22 -41.80 98. D(H 14,C 3,C 2,C 7) -160.46 -0.000835 3.24 -157.22 99. D(H 16,C 4,C 3,H 14) -51.67 0.000372 3.77 -47.90 100. D(C 5,C 4,C 3,H 15) -60.33 -0.000835 3.92 -56.40 101. D(H 16,C 4,C 3,C 2) -176.17 0.000271 3.37 -172.80 102. D(C 5,C 4,C 3,H 14) -174.99 -0.000517 4.01 -170.98 103. D(C 5,C 4,C 3,C 2) 60.51 -0.000618 3.61 64.11 104. D(H 16,C 4,C 3,H 15) 62.99 0.000054 3.68 66.68 105. D(H 18,C 5,C 4,H 17) -19.42 0.000358 -8.31 -27.73 106. D(H 18,C 5,C 4,H 16) 97.20 0.000469 -8.51 88.69 107. D(H 18,C 5,C 4,C 3) -140.14 0.000923 -8.33 -148.47 108. D(C 6,C 5,C 4,H 17) 100.89 0.000198 -7.59 93.30 109. D(C 6,C 5,C 4,H 16) -142.50 0.000309 -7.79 -150.29 110. D(C 6,C 5,C 4,C 3) -19.83 0.000763 -7.61 -27.44 111. D(C 7,C 6,C 5,H 18) 79.79 -0.000098 5.80 85.59 112. D(C 7,C 6,C 5,C 4) -41.31 -0.000658 5.63 -35.67 113. D(H 20,C 6,C 5,H 19) -43.22 -0.000583 5.64 -37.58 114. D(H 20,C 6,C 5,H 18) -158.11 0.000246 5.37 -152.74 115. D(H 20,C 6,C 5,C 4) 80.79 -0.000314 5.21 86.00 116. D(C 7,C 6,C 5,H 19) -165.32 -0.000927 6.07 -159.25 117. D(C 8,C 7,C 6,H 20) 72.29 -0.000916 0.41 72.70 118. D(C 8,C 7,C 6,C 5) -164.21 -0.000443 0.35 -163.86 119. D(C 2,C 7,C 6,H 21) -171.70 0.000141 1.94 -169.76 120. D(C 2,C 7,C 6,H 20) -56.50 -0.000720 1.70 -54.80 121. D(C 2,C 7,C 6,C 5) 67.00 -0.000247 1.64 68.64 122. D(C 8,C 7,C 2,H 13) 87.37 -0.000607 -5.02 82.35 123. D(C 8,C 7,C 2,C 3) -155.35 0.000617 -5.00 -160.35 124. D(C 8,C 7,C 2,C 1) -30.42 0.000800 -5.02 -35.44 125. D(C 6,C 7,C 2,H 13) -144.26 -0.000820 -5.50 -149.76 126. D(C 6,C 7,C 2,C 3) -26.98 0.000403 -5.48 -32.46 127. D(C 8,C 7,C 6,H 21) -42.91 -0.000055 0.65 -42.26 128. D(C 6,C 7,C 2,C 1) 97.94 0.000586 -5.50 92.45 129. D(H 23,C 8,C 7,H 22) 37.22 -0.001112 6.19 43.40 130. D(H 23,C 8,C 7,C 6) 154.51 0.000247 7.32 161.83 131. D(H 23,C 8,C 7,C 2) -78.93 -0.000361 6.43 -72.50 132. D(C 9,C 8,C 7,H 22) 159.33 -0.001383 5.74 165.07 133. D(C 9,C 8,C 7,C 6) -83.38 -0.000024 6.87 -76.51 134. D(C 9,C 8,C 7,C 2) 43.18 -0.000633 5.99 49.17 135. D(H 25,C 9,C 8,H 23) -84.37 0.000032 -4.79 -89.16 136. D(H 25,C 9,C 8,C 7) 153.30 0.000334 -4.10 149.20 137. D(C 0,C 9,C 8,H 24) -151.92 0.000348 -3.36 -155.27 138. D(C 0,C 9,C 8,H 23) 93.42 -0.000193 -4.23 89.19 139. D(C 0,C 9,C 8,C 7) -28.90 0.000108 -3.54 -32.44 140. D(H 25,C 9,C 0,H 10) -0.27 -0.000307 0.30 0.02 141. D(H 25,C 9,C 0,C 1) 177.05 -0.000317 0.45 177.50 142. D(C 8,C 9,C 0,H 10) -178.02 -0.000045 -0.27 -178.29 143. D(C 8,C 9,C 0,C 1) -0.70 -0.000056 -0.11 -0.81 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.502 %) Internal coordinates : 0.000 s ( 0.633 %) B/P matrices and projection : 0.002 s (44.345 %) Hessian update/contruction : 0.000 s ( 7.751 %) Making the step : 0.001 s (29.913 %) Converting the step to Cartesian: 0.000 s ( 4.127 %) Storing new data : 0.000 s ( 0.611 %) Checking convergence : 0.000 s ( 0.895 %) Final printing : 0.001 s (11.223 %) Total time : 0.005 s Time for energy+gradient : 7.239 s Time for complete geometry iter : 7.809 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.402956 0.715792 -0.542449 C -1.254817 1.600398 -0.161364 C -0.041530 0.900734 0.539343 C 1.268807 1.290545 -0.163255 C 2.400113 0.298109 0.100157 C 2.047941 -1.086448 -0.496363 C 0.527956 -1.306787 -0.559783 C -0.151178 -0.660347 0.651138 C -1.587382 -1.142281 0.888283 C -2.570199 -0.530578 -0.066303 H -3.157676 1.148046 -1.221122 H -0.884090 2.132088 -1.066520 H -1.630065 2.411431 0.503234 H -0.010541 1.276130 1.586063 H 1.552217 2.329856 0.108395 H 1.094077 1.325493 -1.262168 H 3.355643 0.677821 -0.314551 H 2.563838 0.204661 1.195967 H 2.505860 -1.885947 0.124123 H 2.492986 -1.205590 -1.507391 H 0.085286 -0.889485 -1.489754 H 0.310298 -2.395836 -0.605408 H 0.440581 -0.939988 1.552016 H -1.888366 -0.895844 1.935127 H -1.610348 -2.252220 0.833976 H -3.456459 -1.119751 -0.351900 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.540928 1.352651 -1.025081 1 C 6.0000 0 12.011 -2.371260 3.024315 -0.304933 2 C 6.0000 0 12.011 -0.078481 1.702140 1.019210 3 C 6.0000 0 12.011 2.397698 2.438777 -0.308507 4 C 6.0000 0 12.011 4.535557 0.563344 0.189269 5 C 6.0000 0 12.011 3.870048 -2.053089 -0.937990 6 C 6.0000 0 12.011 0.997693 -2.469469 -1.057837 7 C 6.0000 0 12.011 -0.285685 -1.247876 1.230473 8 C 6.0000 0 12.011 -2.999718 -2.158599 1.678611 9 C 6.0000 0 12.011 -4.856973 -1.002647 -0.125294 10 H 1.0000 0 1.008 -5.967142 2.169493 -2.307586 11 H 1.0000 0 1.008 -1.670688 4.029062 -2.015431 12 H 1.0000 0 1.008 -3.080376 4.556944 0.950975 13 H 1.0000 0 1.008 -0.019920 2.411537 2.997225 14 H 1.0000 0 1.008 2.933266 4.402790 0.204837 15 H 1.0000 0 1.008 2.067506 2.504818 -2.385153 16 H 1.0000 0 1.008 6.341246 1.280896 -0.594415 17 H 1.0000 0 1.008 4.844952 0.386753 2.260050 18 H 1.0000 0 1.008 4.735389 -3.563923 0.234559 19 H 1.0000 0 1.008 4.711061 -2.278235 -2.848557 20 H 1.0000 0 1.008 0.161167 -1.680883 -2.815226 21 H 1.0000 0 1.008 0.586379 -4.527474 -1.144055 22 H 1.0000 0 1.008 0.832577 -1.776320 2.932886 23 H 1.0000 0 1.008 -3.568495 -1.692900 3.656859 24 H 1.0000 0 1.008 -3.043116 -4.256079 1.575987 25 H 1.0000 0 1.008 -6.531762 -2.116022 -0.664995 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.498658738509 0.00000000 0.00000000 C 2 1 0 1.566072810578 116.33353873 0.00000000 C 3 2 1 1.537068976994 110.03710736 129.41283540 C 4 3 2 1.527798968895 112.81168354 201.05182868 C 5 4 3 1.548178967438 110.24656158 64.02551704 C 6 5 4 1.537180797699 111.65502263 332.56158418 C 7 6 5 1.531482231349 110.20396736 324.34377957 C 8 7 6 1.533355863899 113.88934476 195.96552482 C 1 2 3 1.344664900769 123.52907960 15.12861065 H 1 2 3 1.103196253808 116.69672202 192.72496848 H 2 1 3 1.113301644992 109.28508114 123.39932987 H 2 1 3 1.113676593227 108.87281783 236.91939975 H 3 2 1 1.112432511448 106.96681878 247.33342531 H 4 3 2 1.110982532289 110.05657997 74.99975820 H 4 3 2 1.113266506561 108.98795799 320.83462932 H 5 4 3 1.108693254856 110.56193055 187.12871626 H 5 4 3 1.111907226339 109.48397094 303.18080984 H 6 5 4 1.110806630273 109.55288167 211.56738236 H 6 5 4 1.111052486929 110.81791490 95.65307952 H 7 6 5 1.111279883040 111.99878218 85.94069923 H 7 6 5 1.111523802212 109.61897382 201.82998787 H 8 7 6 1.113534211973 107.33896845 314.31164855 H 9 8 7 1.116783411070 109.15043467 161.89693025 H 9 8 7 1.111503732886 109.00519627 47.60634978 H 10 1 2 1.101883729464 120.25618323 177.55657973 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.832054583990 0.00000000 0.00000000 C 2 1 0 2.959448717772 116.33353873 0.00000000 C 3 2 1 2.904639415464 110.03710736 129.41283540 C 4 3 2 2.887121638900 112.81168354 201.05182868 C 5 4 3 2.925634254756 110.24656158 64.02551704 C 6 5 4 2.904850725973 111.65502263 332.56158418 C 7 6 5 2.894081996216 110.20396736 324.34377957 C 8 7 6 2.897622648610 113.88934476 195.96552482 C 1 2 3 2.541048404350 123.52907960 15.12861065 H 1 2 3 2.084738791664 116.69672202 192.72496848 H 2 1 3 2.103835213480 109.28508114 123.39932987 H 2 1 3 2.104543762958 108.87281783 236.91939975 H 3 2 1 2.102192789106 106.96681878 247.33342531 H 4 3 2 2.099452725597 110.05657997 74.99975820 H 4 3 2 2.103768811467 108.98795799 320.83462932 H 5 4 3 2.095126618203 110.56193055 187.12871626 H 5 4 3 2.101200144108 109.48397094 303.18080984 H 6 5 4 2.099120318961 109.55288167 211.56738236 H 6 5 4 2.099584920708 110.81791490 95.65307952 H 7 6 5 2.100014637082 111.99878218 85.94069923 H 7 6 5 2.100475577515 109.61897382 201.82998787 H 8 7 6 2.104274701380 107.33896845 314.31164855 H 9 8 7 2.110414797828 109.15043467 161.89693025 H 9 8 7 2.100437651985 109.00519627 47.60634978 H 10 1 2 2.082258480111 120.25618323 177.55657973 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5548 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13938 la=0 lb=0: 1859 shell pairs la=1 lb=0: 2098 shell pairs la=1 lb=1: 613 shell pairs la=2 lb=0: 587 shell pairs la=2 lb=1: 338 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.72 MB left = 4085.28 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.162757270504 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.134e-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 ... 0.006 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 ... 110248 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8481802827178626 0.00e+00 1.40e-03 9.29e-03 3.94e-02 0.700 0.3 2 -389.8521148065993884 -3.93e-03 1.26e-03 8.51e-03 3.05e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8551342339104622 -3.02e-03 9.77e-04 6.45e-03 2.21e-02 0.700 0.2 4 -389.8572747925445583 -2.14e-03 2.41e-03 1.55e-02 1.57e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8622834493997971 -5.01e-03 8.88e-05 4.01e-04 2.42e-04 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8622855970568253 -2.15e-06 6.85e-05 3.01e-04 1.06e-04 0.2 7 -389.8622860473008132 -4.50e-07 2.60e-05 1.71e-04 3.02e-05 0.2 8 -389.8622860527464127 -5.45e-09 1.78e-05 9.47e-05 3.27e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86228612303864 Eh -10608.69214 eV Components: Nuclear Repulsion : 556.16275727050413 Eh 15133.95802 eV Electronic Energy : -946.02504339354277 Eh -25742.65016 eV One Electron Energy: -1628.06047641856503 Eh -44301.77782 eV Two Electron Energy: 682.03543302502226 Eh 18559.12766 eV Virial components: Potential Energy : -774.88611516642550 Eh -21085.72317 eV Kinetic Energy : 385.02382904338680 Eh 10477.03103 eV Virial Ratio : 2.01256664319108 DFT components: N(Alpha) : 37.999988524154 electrons N(Beta) : 37.999988524154 electrons N(Total) : 75.999977048308 electrons E(X) : -57.077578107579 Eh E(C) : -2.517823722636 Eh E(XC) : -59.595401830215 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.4456e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4657e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7784e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4213e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.2744e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5710e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028152574 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.890438697394 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000584382 0.000229506 -0.000192370 2 C : -0.000282477 0.000546760 -0.000069249 3 C : 0.000021299 0.000329759 0.000186774 4 C : 0.000372989 0.000435247 -0.000063505 5 C : 0.000532167 0.000085746 0.000042424 6 C : 0.000446113 -0.000308474 -0.000160933 7 C : 0.000227997 -0.000498468 -0.000234659 8 C : -0.000024329 -0.000246271 0.000237951 9 C : -0.000356912 -0.000383465 0.000306886 10 C : -0.000596451 -0.000168321 -0.000023999 11 H : -0.000115680 0.000048199 -0.000070696 12 H : -0.000071771 0.000152007 -0.000062883 13 H : -0.000081787 0.000150327 0.000012031 14 H : 0.000013257 0.000127034 0.000120752 15 H : 0.000098460 0.000137900 0.000006502 16 H : 0.000107374 0.000105389 -0.000054465 17 H : 0.000128010 0.000033685 -0.000010398 18 H : 0.000144184 0.000025024 0.000035639 19 H : 0.000110427 -0.000090840 -0.000019676 20 H : 0.000098733 -0.000073445 -0.000069860 21 H : 0.000064968 -0.000123775 -0.000113188 22 H : 0.000047840 -0.000169238 -0.000061291 23 H : 0.000014293 -0.000086415 0.000108371 24 H : -0.000093613 -0.000087133 0.000114777 25 H : -0.000086798 -0.000120448 0.000061557 26 H : -0.000133911 -0.000050286 -0.000026489 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 ... 0.0018820767 RMS gradient ... 0.0002131032 MAX gradient ... 0.0005964508 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002018759 -0.001309714 0.000727389 2 C : -0.006246874 0.001404930 -0.000903528 3 C : 0.007624593 0.002769815 -0.002860952 4 C : -0.003599564 -0.003641963 0.002905333 5 C : -0.001126302 0.000787443 -0.001139142 6 C : -0.002555881 -0.000073463 0.001106916 7 C : 0.002054544 0.004991118 0.001719161 8 C : -0.001165453 -0.006620307 -0.001599140 9 C : -0.000967000 0.001643168 -0.002445033 10 C : 0.001359641 0.001564568 -0.000702326 11 H : 0.000263801 0.000105279 0.000555358 12 H : 0.001844380 -0.000259082 0.000209609 13 H : 0.000925470 -0.000440427 0.000720798 14 H : -0.001288416 -0.000205821 0.000703746 15 H : -0.000888667 0.000572082 -0.001324201 16 H : 0.000506817 0.000277183 0.000139437 17 H : -0.000449974 0.000348624 0.000418141 18 H : 0.000214554 -0.000770211 -0.000094128 19 H : -0.000392971 -0.000247085 -0.000308094 20 H : 0.000503546 -0.001188940 0.000260147 21 H : -0.001359778 -0.000919449 0.000286538 22 H : 0.000424086 -0.000246858 -0.001254626 23 H : 0.000399490 0.001939872 0.001179889 24 H : 0.000240629 0.000123412 0.000522481 25 H : 0.001031081 -0.000353150 0.000295151 26 H : 0.000629490 -0.000251025 0.000881077 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000199470 0.0003206900 0.0005023942 Norm of the Cartesian gradient ... 0.0169946806 RMS gradient ... 0.0019242687 MAX gradient ... 0.0076245930 ------- TIMINGS ------- Total SCF gradient time .... 1.351 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.062 sec ( 4.6%) RI-J Coulomb gradient .... 0.262 sec ( 19.4%) XC gradient .... 0.983 sec ( 72.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.890438697 Eh Current gradient norm .... 0.016994681 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 .... 0.982193069 Lowest eigenvalues of augmented Hessian: -0.000575169 0.002734456 0.016085702 0.016338916 0.024042742 Length of the computed step .... 0.191280476 The final length of the internal step .... 0.191280476 Converting the step to Cartesian space: Initial RMS(Int)= 0.0159956770 Transforming coordinates: Iter 0: RMS(Cart)= 0.0356439730 RMS(Int)= 0.0159687644 done Storing new coordinates .... done The predicted energy change is .... -0.000298106 Previously predicted energy change .... -0.001009951 Actually observed energy change .... -0.000942618 Ratio of predicted to observed change .... 0.933329869 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0009426179 0.0000050000 NO RMS gradient 0.0008811281 0.0001000000 NO MAX gradient 0.0053012339 0.0003000000 NO RMS step 0.0159956770 0.0020000000 NO MAX step 0.0462124940 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0067 Max(Angles) 0.61 Max(Dihed) 2.65 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4987 -0.001823 0.0017 1.5004 2. B(C 2,C 1) 1.5661 0.000762 -0.0038 1.5623 3. B(C 3,C 2) 1.5371 -0.005301 0.0067 1.5437 4. B(C 4,C 3) 1.5278 -0.000896 0.0003 1.5281 5. B(C 5,C 4) 1.5482 -0.000515 -0.0020 1.5462 6. B(C 6,C 5) 1.5372 -0.003265 0.0048 1.5420 7. B(C 7,C 2) 1.5689 0.000726 -0.0066 1.5623 8. B(C 7,C 6) 1.5315 -0.002726 0.0032 1.5347 9. B(C 8,C 7) 1.5334 -0.002606 -0.0004 1.5330 10. B(C 9,C 8) 1.5004 -0.001680 0.0014 1.5018 11. B(C 9,C 0) 1.3447 -0.001174 0.0001 1.3448 12. B(H 10,C 0) 1.1032 -0.000478 0.0000 1.1032 13. B(H 11,C 1) 1.1133 0.000324 -0.0001 1.1132 14. B(H 12,C 1) 1.1137 -0.000203 0.0002 1.1139 15. B(H 13,C 2) 1.1124 0.000557 -0.0001 1.1124 16. B(H 14,C 3) 1.1110 -0.000016 -0.0003 1.1107 17. B(H 15,C 3) 1.1133 -0.000211 -0.0003 1.1129 18. B(H 16,C 4) 1.1087 -0.000427 0.0008 1.1095 19. B(H 17,C 4) 1.1119 0.000007 -0.0006 1.1113 20. B(H 18,C 5) 1.1108 -0.000152 -0.0001 1.1107 21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109 22. B(H 20,C 6) 1.1113 -0.000044 -0.0008 1.1104 23. B(H 21,C 6) 1.1115 0.000212 -0.0004 1.1111 24. B(H 22,C 7) 1.1135 0.000678 -0.0004 1.1131 25. B(H 23,C 8) 1.1168 0.000452 -0.0002 1.1166 26. B(H 24,C 8) 1.1115 0.000314 -0.0000 1.1115 27. B(H 25,C 9) 1.1019 -0.000601 0.0001 1.1020 28. A(C 1,C 0,H 10) 116.70 -0.000497 0.13 116.82 29. A(C 9,C 0,H 10) 119.73 -0.000027 0.00 119.73 30. A(C 1,C 0,C 9) 123.53 0.000523 -0.12 123.41 31. A(H 11,C 1,H 12) 104.45 0.000447 -0.18 104.28 32. A(C 2,C 1,H 12) 108.63 -0.000834 0.11 108.73 33. A(C 2,C 1,H 11) 108.61 -0.001153 0.61 109.22 34. A(C 0,C 1,H 11) 109.29 0.001287 -0.27 109.01 35. A(C 0,C 1,C 2) 116.33 -0.000954 -0.03 116.31 36. A(C 0,C 1,H 12) 108.87 0.001342 -0.29 108.59 37. A(C 7,C 2,H 13) 105.70 -0.000365 0.28 105.98 38. A(C 1,C 2,H 13) 106.97 -0.000517 0.34 107.31 39. A(C 3,C 2,H 13) 108.71 0.000885 -0.51 108.20 40. A(C 1,C 2,C 7) 114.98 -0.000114 -0.14 114.84 41. A(C 1,C 2,C 3) 110.04 0.000156 0.11 110.15 42. A(C 3,C 2,C 7) 110.15 -0.000008 -0.11 110.04 43. A(H 14,C 3,H 15) 104.60 -0.000558 0.30 104.90 44. A(C 4,C 3,H 15) 107.87 -0.000296 0.19 108.06 45. A(C 2,C 3,H 14) 110.06 -0.000542 0.19 110.25 46. A(C 2,C 3,C 4) 112.81 0.000045 -0.37 112.44 47. A(C 4,C 3,H 14) 112.12 0.000709 -0.27 111.85 48. A(C 2,C 3,H 15) 108.99 0.000612 0.01 109.00 49. A(C 5,C 4,H 16) 110.99 0.000236 -0.32 110.67 50. A(C 3,C 4,H 16) 110.56 -0.000122 0.06 110.62 51. A(C 3,C 4,C 5) 110.25 -0.000059 0.03 110.28 52. A(H 16,C 4,H 17) 105.69 0.000345 -0.10 105.60 53. A(C 5,C 4,H 17) 109.76 -0.001023 0.35 110.11 54. A(C 3,C 4,H 17) 109.48 0.000634 -0.02 109.47 55. A(C 4,C 5,C 6) 111.66 -0.000572 -0.17 111.48 56. A(H 18,C 5,H 19) 105.43 -0.000789 0.29 105.72 57. A(C 6,C 5,H 19) 110.07 0.000518 -0.30 109.77 58. A(C 4,C 5,H 19) 110.82 0.000352 -0.12 110.70 59. A(C 6,C 5,H 18) 109.12 -0.000176 0.47 109.59 60. A(C 4,C 5,H 18) 109.55 0.000657 -0.10 109.45 61. A(H 20,C 6,H 21) 104.81 -0.001291 0.42 105.23 62. A(C 5,C 6,H 21) 109.62 -0.001183 0.31 109.93 63. A(C 7,C 6,H 20) 109.06 -0.000408 -0.02 109.04 64. A(C 5,C 6,H 20) 112.00 0.001211 -0.41 111.59 65. A(C 7,C 6,H 21) 111.05 0.001490 -0.21 110.84 66. A(C 5,C 6,C 7) 110.20 0.000163 -0.06 110.15 67. A(C 8,C 7,H 22) 107.08 0.001021 -0.25 106.83 68. A(C 6,C 7,H 22) 107.34 0.000855 -0.41 106.93 69. A(C 2,C 7,H 22) 105.69 -0.001487 0.58 106.27 70. A(C 6,C 7,C 8) 113.89 0.000063 0.07 113.96 71. A(C 2,C 7,C 8) 112.91 0.000082 -0.30 112.61 72. A(C 2,C 7,C 6) 109.43 -0.000563 0.24 109.67 73. A(H 23,C 8,H 24) 105.10 -0.000063 0.07 105.18 74. A(C 7,C 8,C 9) 112.77 -0.000192 -0.42 112.35 75. A(C 9,C 8,H 24) 111.25 0.001320 -0.19 111.06 76. A(C 7,C 8,H 24) 109.01 -0.001134 0.38 109.39 77. A(C 9,C 8,H 23) 109.26 0.000101 0.08 109.34 78. A(C 7,C 8,H 23) 109.15 -0.000039 0.09 109.24 79. A(C 0,C 9,C 8) 121.45 0.000597 -0.23 121.22 80. A(C 8,C 9,H 25) 118.28 -0.001217 0.32 118.60 81. A(C 0,C 9,H 25) 120.26 0.000611 -0.08 120.18 82. D(C 2,C 1,C 0,H 10) -167.28 0.000137 0.29 -166.98 83. D(H 11,C 1,C 0,H 10) -43.88 -0.001062 0.86 -43.02 84. D(H 11,C 1,C 0,C 9) 138.53 -0.001013 0.30 138.83 85. D(C 2,C 1,C 0,C 9) 15.13 0.000185 -0.26 14.87 86. D(H 12,C 1,C 0,C 9) -107.95 0.000903 -0.15 -108.10 87. D(C 7,C 2,C 1,H 12) 127.56 -0.000068 0.82 128.38 88. D(C 3,C 2,C 1,C 0) 129.41 -0.000455 0.96 130.38 89. D(C 3,C 2,C 1,H 11) 5.67 -0.000527 0.83 6.49 90. D(C 7,C 2,C 1,H 11) -119.39 -0.000557 1.00 -118.39 91. D(C 3,C 2,C 1,H 12) -107.38 -0.000039 0.65 -106.73 92. D(C 7,C 2,C 1,C 0) 4.35 -0.000484 1.13 5.49 93. D(H 14,C 3,C 2,C 1) 75.00 -0.000606 2.05 77.04 94. D(C 4,C 3,C 2,C 7) -31.17 -0.000099 1.37 -29.80 95. D(C 4,C 3,C 2,C 1) -158.95 -0.000060 1.56 -157.39 96. D(C 4,C 3,C 2,H 13) 84.21 -0.000039 1.32 85.54 97. D(H 14,C 3,C 2,H 13) -41.84 -0.000585 1.81 -40.03 98. D(H 14,C 3,C 2,C 7) -157.22 -0.000645 1.86 -155.36 99. D(H 16,C 4,C 3,H 14) -47.94 0.000496 -0.01 -47.94 100. D(C 5,C 4,C 3,H 15) -56.40 -0.000145 0.68 -55.72 101. D(H 16,C 4,C 3,C 2) -172.87 0.000623 0.24 -172.63 102. D(C 5,C 4,C 3,H 14) -171.04 0.000321 0.37 -170.67 103. D(C 5,C 4,C 3,C 2) 64.03 0.000448 0.62 64.64 104. D(H 16,C 4,C 3,H 15) 66.70 0.000030 0.30 67.00 105. D(H 18,C 5,C 4,H 17) -27.75 0.000316 -2.39 -30.14 106. D(H 18,C 5,C 4,H 16) 88.71 0.000257 -2.49 86.22 107. D(H 18,C 5,C 4,C 3) -148.43 0.000223 -2.65 -151.08 108. D(C 6,C 5,C 4,H 17) 93.24 0.000166 -2.01 91.23 109. D(C 6,C 5,C 4,H 16) -150.29 0.000107 -2.11 -152.40 110. D(C 6,C 5,C 4,C 3) -27.44 0.000073 -2.27 -29.71 111. D(C 7,C 6,C 5,H 18) 85.59 -0.000243 2.19 87.78 112. D(C 7,C 6,C 5,C 4) -35.66 -0.000580 2.14 -33.51 113. D(H 20,C 6,C 5,H 19) -37.58 -0.000585 2.29 -35.28 114. D(H 20,C 6,C 5,H 18) -152.81 0.000175 1.85 -150.96 115. D(H 20,C 6,C 5,C 4) 85.94 -0.000161 1.80 87.74 116. D(C 7,C 6,C 5,H 19) -159.17 -0.001003 2.64 -156.54 117. D(C 8,C 7,C 6,H 20) 72.64 -0.000882 0.29 72.93 118. D(C 8,C 7,C 6,C 5) -164.03 0.000468 -0.27 -164.31 119. D(C 2,C 7,C 6,H 21) -169.78 0.000389 0.07 -169.72 120. D(C 2,C 7,C 6,H 20) -54.78 -0.000575 0.43 -54.35 121. D(C 2,C 7,C 6,C 5) 68.55 0.000775 -0.13 68.42 122. D(C 8,C 7,C 2,H 13) 82.31 -0.000700 -1.12 81.18 123. D(C 8,C 7,C 2,C 3) -160.43 0.000137 -1.63 -162.06 124. D(C 8,C 7,C 2,C 1) -35.43 0.000251 -1.67 -37.10 125. D(C 6,C 7,C 2,H 13) -149.72 -0.001009 -1.02 -150.74 126. D(C 6,C 7,C 2,C 3) -32.46 -0.000173 -1.53 -33.99 127. D(C 8,C 7,C 6,H 21) -42.37 0.000082 -0.08 -42.44 128. D(C 6,C 7,C 2,C 1) 92.54 -0.000058 -1.57 90.97 129. D(H 23,C 8,C 7,H 22) 43.40 -0.001155 1.78 45.18 130. D(H 23,C 8,C 7,C 6) 161.90 0.000630 1.25 163.14 131. D(H 23,C 8,C 7,C 2) -72.50 -0.000024 1.40 -71.11 132. D(C 9,C 8,C 7,H 22) 165.03 -0.001181 1.68 166.71 133. D(C 9,C 8,C 7,C 6) -76.47 0.000604 1.15 -75.33 134. D(C 9,C 8,C 7,C 2) 49.13 -0.000049 1.29 50.42 135. D(H 25,C 9,C 8,H 23) -89.17 -0.000195 -1.21 -90.37 136. D(H 25,C 9,C 8,C 7) 149.27 -0.000089 -1.10 148.16 137. D(C 0,C 9,C 8,H 24) -155.20 0.000176 -0.39 -155.58 138. D(C 0,C 9,C 8,H 23) 89.20 -0.000564 -0.45 88.76 139. D(C 0,C 9,C 8,C 7) -32.36 -0.000459 -0.34 -32.71 140. D(H 25,C 9,C 0,H 10) 0.03 -0.000352 0.11 0.14 141. D(H 25,C 9,C 0,C 1) 177.56 -0.000412 0.68 178.24 142. D(C 8,C 9,C 0,H 10) -178.31 0.000054 -0.66 -178.97 143. D(C 8,C 9,C 0,C 1) -0.78 -0.000006 -0.09 -0.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.471 %) Internal coordinates : 0.000 s ( 0.621 %) B/P matrices and projection : 0.002 s (43.398 %) Hessian update/contruction : 0.000 s ( 8.538 %) Making the step : 0.001 s (30.623 %) Converting the step to Cartesian: 0.000 s ( 3.381 %) Storing new data : 0.000 s ( 0.642 %) Checking convergence : 0.000 s ( 0.877 %) Final printing : 0.001 s (11.427 %) Total time : 0.005 s Time for energy+gradient : 6.719 s Time for complete geometry iter : 7.321 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.398995 0.700478 -0.552164 C -1.250434 1.590377 -0.178743 C -0.046684 0.902570 0.541270 C 1.278337 1.296614 -0.145880 C 2.394682 0.286282 0.114436 C 2.041788 -1.078633 -0.520357 C 0.517012 -1.304398 -0.564864 C -0.149886 -0.652556 0.654024 C -1.583565 -1.131725 0.909970 C -2.567633 -0.538265 -0.057054 H -3.146541 1.118064 -1.247762 H -0.882502 2.110233 -1.091778 H -1.633530 2.411159 0.469566 H -0.023391 1.284173 1.585877 H 1.574313 2.325029 0.151430 H 1.113625 1.352926 -1.245128 H 3.361294 0.662599 -0.279224 H 2.542490 0.171446 1.209868 H 2.521345 -1.892629 0.063732 H 2.462997 -1.155343 -1.545392 H 0.068425 -0.885353 -1.490207 H 0.296703 -2.392849 -0.600670 H 0.450629 -0.940826 1.545841 H -1.880801 -0.861937 1.951910 H -1.612103 -2.242340 0.877400 H -3.447576 -1.135095 -0.346609 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.533443 1.323712 -1.043439 1 C 6.0000 0 12.011 -2.362979 3.005377 -0.337776 2 C 6.0000 0 12.011 -0.088219 1.705609 1.022853 3 C 6.0000 0 12.011 2.415708 2.450244 -0.275674 4 C 6.0000 0 12.011 4.525293 0.540994 0.216253 5 C 6.0000 0 12.011 3.858419 -2.038320 -0.983332 6 C 6.0000 0 12.011 0.977011 -2.464954 -1.067439 7 C 6.0000 0 12.011 -0.283244 -1.233152 1.235927 8 C 6.0000 0 12.011 -2.992503 -2.138650 1.719594 9 C 6.0000 0 12.011 -4.852123 -1.017173 -0.107817 10 H 1.0000 0 1.008 -5.946100 2.112834 -2.357929 11 H 1.0000 0 1.008 -1.667688 3.987762 -2.063161 12 H 1.0000 0 1.008 -3.086924 4.556430 0.887351 13 H 1.0000 0 1.008 -0.044202 2.426735 2.996873 14 H 1.0000 0 1.008 2.975020 4.393667 0.286160 15 H 1.0000 0 1.008 2.104445 2.556659 -2.352952 16 H 1.0000 0 1.008 6.351925 1.252131 -0.527656 17 H 1.0000 0 1.008 4.804610 0.323986 2.286320 18 H 1.0000 0 1.008 4.764651 -3.576550 0.120435 19 H 1.0000 0 1.008 4.654389 -2.183281 -2.920368 20 H 1.0000 0 1.008 0.129304 -1.673075 -2.816083 21 H 1.0000 0 1.008 0.560687 -4.521829 -1.135101 22 H 1.0000 0 1.008 0.851566 -1.777903 2.921215 23 H 1.0000 0 1.008 -3.554198 -1.628826 3.688575 24 H 1.0000 0 1.008 -3.046434 -4.237409 1.658045 25 H 1.0000 0 1.008 -6.514974 -2.145020 -0.654996 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.500184539731 0.00000000 0.00000000 C 2 1 0 1.562214509209 116.32681345 0.00000000 C 3 2 1 1.543738357924 110.11071863 130.38121928 C 4 3 2 1.527991889588 112.48703330 202.58670612 C 5 4 3 1.546120238670 110.30508473 64.63492628 C 6 5 4 1.542041575311 111.51761369 330.29107880 C 7 6 5 1.534711762967 110.15559050 326.49721774 C 8 7 6 1.533148408151 113.96580890 195.74831846 C 1 2 3 1.344639634323 123.42479702 14.87815777 H 1 2 3 1.103204122240 116.82081344 193.02378004 H 2 1 3 1.113219048260 109.02014146 123.97119613 H 2 1 3 1.113889720354 108.58204375 237.01566869 H 3 2 1 1.112369537516 107.33225984 247.95270642 H 4 3 2 1.110690045554 110.23790024 77.01984883 H 4 3 2 1.112945425865 108.99763873 322.40036456 H 5 4 3 1.109469068272 110.59738111 187.36690550 H 5 4 3 1.111308510975 109.47705068 303.32025572 H 6 5 4 1.110731479279 109.42117710 208.91856156 H 6 5 4 1.110854963928 110.68741549 92.80191982 H 7 6 5 1.110444936273 111.60773813 87.75565080 H 7 6 5 1.111100308362 109.90198867 204.11016629 H 8 7 6 1.113128322348 106.97083406 313.60281887 H 9 8 7 1.116590279028 109.21989288 163.12423596 H 9 8 7 1.111459402592 109.35502740 48.51134377 H 10 1 2 1.101974953085 120.15510750 178.24097758 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.834937930434 0.00000000 0.00000000 C 2 1 0 2.952157584842 116.32681345 0.00000000 C 3 2 1 2.917242718906 110.11071863 130.38121928 C 4 3 2 2.887486206175 112.48703330 202.58670612 C 5 4 3 2.921743821200 110.30508473 64.63492628 C 6 5 4 2.914036264458 111.51761369 330.29107880 C 7 6 5 2.900184926515 110.15559050 326.49721774 C 8 7 6 2.897230614063 113.96580890 195.74831846 C 1 2 3 2.541000657686 123.42479702 14.87815777 H 1 2 3 2.084753660846 116.82081344 193.02378004 H 2 1 3 2.103679128277 109.02014146 123.97119613 H 2 1 3 2.104946514860 108.58204375 237.01566869 H 3 2 1 2.102073785622 107.33225984 247.95270642 H 4 3 2 2.098900005770 110.23790024 77.01984883 H 4 3 2 2.103162056884 108.99763873 322.40036456 H 5 4 3 2.096592693092 110.59738111 187.36690550 H 5 4 3 2.100068736039 109.47705068 303.32025572 H 6 5 4 2.098978304163 109.42117710 208.91856156 H 6 5 4 2.099211656330 110.68741549 92.80191982 H 7 6 5 2.098436816356 111.60773813 87.75565080 H 7 6 5 2.099675290120 109.90198867 204.11016629 H 8 7 6 2.103507681149 106.97083406 313.60281887 H 9 8 7 2.110049831161 109.21989288 163.12423596 H 9 8 7 2.100353879871 109.35502740 48.51134377 H 10 1 2 2.082430867771 120.15510750 178.24097758 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5549 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13935 la=0 lb=0: 1858 shell pairs la=1 lb=0: 2096 shell pairs la=1 lb=1: 614 shell pairs la=2 lb=0: 590 shell pairs la=2 lb=1: 338 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.72 MB left = 4085.28 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.366612352055 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.175e-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 ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110244 Total number of batches ... 1736 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8614855535105335 0.00e+00 4.16e-04 3.15e-03 1.16e-02 0.700 0.3 2 -389.8618224965730406 -3.37e-04 3.75e-04 2.88e-03 9.00e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8620810400806249 -2.59e-04 2.89e-04 2.18e-03 6.54e-03 0.700 0.2 4 -389.8622641687034047 -1.83e-04 7.15e-04 5.24e-03 4.65e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8626929202621341 -4.29e-04 2.72e-05 1.31e-04 7.54e-05 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8626931172723289 -1.97e-07 2.11e-05 1.32e-04 2.51e-05 0.3 7 -389.8626931450686470 -2.78e-08 8.20e-06 8.81e-05 1.36e-05 0.3 8 -389.8626931651144787 -2.00e-08 5.67e-06 2.49e-05 5.90e-06 0.4 9 -389.8626931697174314 -4.60e-09 1.61e-06 1.52e-05 3.05e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86269316088033 Eh -10608.70322 eV Components: Nuclear Repulsion : 556.36661235205543 Eh 15139.50520 eV Electronic Energy : -946.22930551293575 Eh -25748.20842 eV One Electron Energy: -1628.47370554028589 Eh -44313.02236 eV Two Electron Energy: 682.24440002735014 Eh 18564.81394 eV Virial components: Potential Energy : -774.87992542876555 Eh -21085.55474 eV Kinetic Energy : 385.01723226788528 Eh 10476.85152 eV Virial Ratio : 2.01258504941312 DFT components: N(Alpha) : 37.999972853678 electrons N(Beta) : 37.999972853678 electrons N(Total) : 75.999945707355 electrons E(X) : -57.076380792768 Eh E(C) : -2.517777271842 Eh E(XC) : -59.594158064610 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.6030e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5245e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6143e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.5412e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.0505e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1710e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028179831 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.890872992209 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000583611 0.000226342 -0.000196356 2 C : -0.000285127 0.000545311 -0.000076227 3 C : 0.000019932 0.000330214 0.000187594 4 C : 0.000375103 0.000436334 -0.000055738 5 C : 0.000532967 0.000081716 0.000047066 6 C : 0.000446559 -0.000307924 -0.000169439 7 C : 0.000226742 -0.000499474 -0.000236687 8 C : -0.000024291 -0.000243275 0.000238987 9 C : -0.000355326 -0.000378916 0.000314002 10 C : -0.000594379 -0.000169438 -0.000021377 11 H : -0.000116326 0.000047528 -0.000072209 12 H : -0.000072967 0.000152526 -0.000065649 13 H : -0.000082296 0.000150555 0.000009483 14 H : 0.000012778 0.000127206 0.000120191 15 H : 0.000099571 0.000137728 0.000009325 16 H : 0.000107488 0.000106758 -0.000052579 17 H : 0.000128174 0.000032655 -0.000009080 18 H : 0.000144236 0.000023602 0.000036411 19 H : 0.000109755 -0.000090456 -0.000022282 20 H : 0.000099002 -0.000072662 -0.000072158 21 H : 0.000063543 -0.000123627 -0.000113406 22 H : 0.000047811 -0.000170217 -0.000061637 23 H : 0.000015031 -0.000085827 0.000107407 24 H : -0.000093098 -0.000085467 0.000116126 25 H : -0.000086461 -0.000120171 0.000064318 26 H : -0.000134810 -0.000051021 -0.000026086 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 ... 0.0018835543 RMS gradient ... 0.0002132705 MAX gradient ... 0.0005943791 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001346422 -0.001117204 0.000803937 2 C : -0.003268182 0.000525963 -0.000628522 3 C : 0.003120284 0.000817749 -0.001541389 4 C : -0.002109833 -0.002437497 0.001258341 5 C : -0.002050800 -0.000123714 0.000432172 6 C : -0.000364275 0.000291505 0.000640959 7 C : 0.000885614 0.003387789 0.000002521 8 C : -0.001301790 -0.003354372 -0.001227630 9 C : 0.000259672 0.001673273 -0.001285604 10 C : 0.001045881 0.001538584 -0.000644311 11 H : 0.000236073 -0.000121073 0.000358284 12 H : 0.001075456 -0.000011627 0.000089931 13 H : 0.000576214 -0.000490003 0.000644101 14 H : -0.000488489 -0.000001259 0.000556430 15 H : -0.000316949 0.000358906 -0.001091779 16 H : 0.000305588 0.000192428 0.000260290 17 H : -0.000152098 0.000184638 0.000173788 18 H : 0.000300594 -0.000321744 -0.000369170 19 H : -0.000080461 0.000066028 -0.000049944 20 H : 0.000060036 -0.000988790 0.000037652 21 H : -0.000848291 -0.000580486 0.000598158 22 H : 0.000267473 -0.000208500 -0.000769819 23 H : 0.000257846 0.001086324 0.000722527 24 H : 0.000088834 0.000155091 0.000407156 25 H : 0.000549049 -0.000365702 0.000214270 26 H : 0.000606131 -0.000156309 0.000407652 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001456804 0.0003426050 0.0003835993 Norm of the Cartesian gradient ... 0.0095406470 RMS gradient ... 0.0010802656 MAX gradient ... 0.0033877893 ------- TIMINGS ------- Total SCF gradient time .... 1.426 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.098 sec ( 6.9%) RI-J Coulomb gradient .... 0.289 sec ( 20.3%) XC gradient .... 0.995 sec ( 69.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.890872992 Eh Current gradient norm .... 0.009540647 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 .... 0.984430786 Lowest eigenvalues of augmented Hessian: -0.000527686 0.002811024 0.014329892 0.016122732 0.021911662 Length of the computed step .... 0.178552585 The final length of the internal step .... 0.178552585 Converting the step to Cartesian space: Initial RMS(Int)= 0.0149313172 Transforming coordinates: Iter 0: RMS(Cart)= 0.0293029296 RMS(Int)= 0.0149278124 done Storing new coordinates .... done The predicted energy change is .... -0.000272255 Previously predicted energy change .... -0.000298106 Actually observed energy change .... -0.000434295 Ratio of predicted to observed change .... 1.456844708 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004342948 0.0000050000 NO RMS gradient 0.0006009795 0.0001000000 NO MAX gradient 0.0031642533 0.0003000000 NO RMS step 0.0149313172 0.0020000000 NO MAX step 0.0444916329 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0096 Max(Angles) 0.76 Max(Dihed) 2.55 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) 1.5002 -0.001564 0.0030 1.5032 2. B(C 2,C 1) 1.5622 -0.000367 -0.0037 1.5585 3. B(C 3,C 2) 1.5437 -0.003164 0.0096 1.5534 4. B(C 4,C 3) 1.5280 -0.000853 0.0013 1.5293 5. B(C 5,C 4) 1.5461 -0.000878 -0.0006 1.5455 6. B(C 6,C 5) 1.5420 -0.001647 0.0054 1.5475 7. B(C 7,C 2) 1.5626 -0.000528 -0.0050 1.5576 8. B(C 7,C 6) 1.5347 -0.001431 0.0042 1.5389 9. B(C 8,C 7) 1.5331 -0.002591 0.0037 1.5368 10. B(C 9,C 8) 1.5019 -0.001230 0.0024 1.5044 11. B(C 9,C 0) 1.3446 -0.001543 0.0009 1.3455 12. B(H 10,C 0) 1.1032 -0.000430 0.0005 1.1037 13. B(H 11,C 1) 1.1132 0.000278 -0.0004 1.1128 14. B(H 12,C 1) 1.1139 -0.000184 0.0005 1.1144 15. B(H 13,C 2) 1.1124 0.000513 -0.0009 1.1115 16. B(H 14,C 3) 1.1107 -0.000044 -0.0003 1.1104 17. B(H 15,C 3) 1.1129 -0.000296 0.0000 1.1130 18. B(H 16,C 4) 1.1095 -0.000134 0.0006 1.1101 19. B(H 17,C 4) 1.1113 -0.000286 0.0000 1.1113 20. B(H 18,C 5) 1.1107 -0.000107 -0.0000 1.1107 21. B(H 19,C 5) 1.1109 0.000054 -0.0004 1.1105 22. B(H 20,C 6) 1.1104 -0.000374 0.0000 1.1104 23. B(H 21,C 6) 1.1111 0.000176 -0.0008 1.1103 24. B(H 22,C 7) 1.1131 0.000435 -0.0008 1.1124 25. B(H 23,C 8) 1.1166 0.000391 -0.0007 1.1158 26. B(H 24,C 8) 1.1115 0.000344 -0.0005 1.1109 27. B(H 25,C 9) 1.1020 -0.000507 0.0006 1.1026 28. A(C 1,C 0,H 10) 116.82 -0.000120 0.08 116.90 29. A(C 9,C 0,H 10) 119.73 -0.000092 -0.00 119.73 30. A(C 1,C 0,C 9) 123.42 0.000212 -0.05 123.37 31. A(H 11,C 1,H 12) 104.30 0.000366 -0.35 103.94 32. A(C 2,C 1,H 12) 108.73 -0.000612 0.29 109.02 33. A(C 2,C 1,H 11) 109.20 -0.000593 0.73 109.93 34. A(C 0,C 1,H 11) 109.02 0.000856 -0.47 108.55 35. A(C 0,C 1,C 2) 116.33 -0.000792 0.21 116.54 36. A(C 0,C 1,H 12) 108.58 0.000904 -0.48 108.10 37. A(C 7,C 2,H 13) 105.96 -0.000074 0.22 106.18 38. A(C 1,C 2,H 13) 107.33 -0.000226 0.41 107.74 39. A(C 3,C 2,H 13) 108.21 0.000315 -0.66 107.55 40. A(C 1,C 2,C 7) 114.87 0.000236 -0.13 114.74 41. A(C 1,C 2,C 3) 110.11 -0.000110 -0.05 110.06 42. A(C 3,C 2,C 7) 110.05 -0.000126 0.21 110.25 43. A(H 14,C 3,H 15) 104.89 -0.000459 0.50 105.39 44. A(C 4,C 3,H 15) 108.05 -0.000065 0.26 108.31 45. A(C 2,C 3,H 14) 110.24 -0.000159 -0.08 110.16 46. A(C 2,C 3,C 4) 112.49 -0.000144 -0.05 112.44 47. A(C 4,C 3,H 14) 111.84 0.000309 -0.49 111.34 48. A(C 2,C 3,H 15) 109.00 0.000512 -0.09 108.91 49. A(C 5,C 4,H 16) 110.65 -0.000202 -0.33 110.31 50. A(C 3,C 4,H 16) 110.60 -0.000179 -0.02 110.58 51. A(C 3,C 4,C 5) 110.31 0.000241 0.25 110.56 52. A(H 16,C 4,H 17) 105.60 0.000122 -0.03 105.57 53. A(C 5,C 4,H 17) 110.11 -0.000355 0.31 110.42 54. A(C 3,C 4,H 17) 109.48 0.000368 -0.17 109.31 55. A(C 4,C 5,C 6) 111.52 -0.000731 0.24 111.75 56. A(H 18,C 5,H 19) 105.72 -0.000386 0.38 106.10 57. A(C 6,C 5,H 19) 109.77 -0.000037 -0.33 109.44 58. A(C 4,C 5,H 19) 110.69 0.000675 -0.46 110.23 59. A(C 6,C 5,H 18) 109.56 0.000210 0.31 109.87 60. A(C 4,C 5,H 18) 109.42 0.000293 -0.11 109.31 61. A(H 20,C 6,H 21) 105.23 -0.000759 0.62 105.85 62. A(C 5,C 6,H 21) 109.90 -0.000808 0.34 110.24 63. A(C 7,C 6,H 20) 109.03 -0.000336 0.07 109.10 64. A(C 5,C 6,H 20) 111.61 0.001033 -0.72 110.89 65. A(C 7,C 6,H 21) 110.82 0.000913 -0.44 110.38 66. A(C 5,C 6,C 7) 110.16 -0.000043 0.14 110.29 67. A(C 8,C 7,H 22) 106.85 0.000556 -0.35 106.50 68. A(C 6,C 7,H 22) 106.97 0.000515 -0.66 106.31 69. A(C 2,C 7,H 22) 106.25 -0.000877 0.76 107.02 70. A(C 6,C 7,C 8) 113.97 0.000065 -0.16 113.80 71. A(C 2,C 7,C 8) 112.63 -0.000081 -0.03 112.61 72. A(C 2,C 7,C 6) 109.68 -0.000193 0.43 110.11 73. A(H 23,C 8,H 24) 105.19 -0.000069 0.06 105.24 74. A(C 7,C 8,C 9) 112.44 -0.000296 -0.01 112.43 75. A(C 9,C 8,H 24) 111.05 0.000749 -0.37 110.68 76. A(C 7,C 8,H 24) 109.36 -0.000652 0.38 109.74 77. A(C 9,C 8,H 23) 109.33 0.000125 -0.08 109.25 78. A(C 7,C 8,H 23) 109.22 0.000155 0.02 109.24 79. A(C 0,C 9,C 8) 121.26 0.000468 -0.12 121.14 80. A(C 8,C 9,H 25) 118.58 -0.000792 0.34 118.91 81. A(C 0,C 9,H 25) 120.16 0.000321 -0.20 119.95 82. D(C 2,C 1,C 0,H 10) -166.98 0.000158 -0.41 -167.39 83. D(H 11,C 1,C 0,H 10) -43.01 -0.000523 0.34 -42.67 84. D(H 11,C 1,C 0,C 9) 138.85 -0.000532 -0.26 138.59 85. D(C 2,C 1,C 0,C 9) 14.88 0.000149 -1.01 13.87 86. D(H 12,C 1,C 0,C 9) -108.11 0.000804 -1.15 -109.26 87. D(C 7,C 2,C 1,H 12) 128.39 -0.000132 1.38 129.76 88. D(C 3,C 2,C 1,C 0) 130.38 -0.000344 1.77 132.15 89. D(C 3,C 2,C 1,H 11) 6.51 -0.000408 1.63 8.14 90. D(C 7,C 2,C 1,H 11) -118.39 -0.000330 1.49 -116.90 91. D(C 3,C 2,C 1,H 12) -106.71 -0.000210 1.52 -105.20 92. D(C 7,C 2,C 1,C 0) 5.48 -0.000266 1.63 7.11 93. D(H 14,C 3,C 2,C 1) 77.02 -0.000441 2.36 79.38 94. D(C 4,C 3,C 2,C 7) -29.80 -0.000134 1.56 -28.24 95. D(C 4,C 3,C 2,C 1) -157.41 -0.000265 1.62 -155.79 96. D(C 4,C 3,C 2,H 13) 85.56 -0.000114 1.55 87.11 97. D(H 14,C 3,C 2,H 13) -40.01 -0.000290 2.29 -37.72 98. D(H 14,C 3,C 2,C 7) -155.36 -0.000310 2.30 -153.07 99. D(H 16,C 4,C 3,H 14) -47.94 0.000379 -1.19 -49.13 100. D(C 5,C 4,C 3,H 15) -55.73 0.000168 -0.43 -56.16 101. D(H 16,C 4,C 3,C 2) -172.63 0.000461 -0.66 -173.30 102. D(C 5,C 4,C 3,H 14) -170.67 0.000592 -0.92 -171.59 103. D(C 5,C 4,C 3,C 2) 64.63 0.000674 -0.39 64.24 104. D(H 16,C 4,C 3,H 15) 67.01 -0.000045 -0.70 66.30 105. D(H 18,C 5,C 4,H 17) -30.14 0.000309 -1.72 -31.86 106. D(H 18,C 5,C 4,H 16) 86.22 0.000125 -1.77 84.45 107. D(H 18,C 5,C 4,C 3) -151.08 -0.000075 -1.85 -152.93 108. D(C 6,C 5,C 4,H 17) 91.23 0.000294 -1.27 89.95 109. D(C 6,C 5,C 4,H 16) -152.41 0.000110 -1.33 -153.74 110. D(C 6,C 5,C 4,C 3) -29.71 -0.000090 -1.41 -31.12 111. D(C 7,C 6,C 5,H 18) 87.79 -0.000301 2.10 89.89 112. D(C 7,C 6,C 5,C 4) -33.50 -0.000333 1.90 -31.60 113. D(H 20,C 6,C 5,H 19) -35.28 -0.000430 2.25 -33.03 114. D(H 20,C 6,C 5,H 18) -150.95 -0.000064 1.81 -149.15 115. D(H 20,C 6,C 5,C 4) 87.76 -0.000096 1.61 89.36 116. D(C 7,C 6,C 5,H 19) -156.54 -0.000667 2.55 -153.99 117. D(C 8,C 7,C 6,H 20) 72.96 -0.000539 0.25 73.21 118. D(C 8,C 7,C 6,C 5) -164.25 0.000499 -0.51 -164.76 119. D(C 2,C 7,C 6,H 21) -169.73 0.000278 -0.47 -170.20 120. D(C 2,C 7,C 6,H 20) -54.35 -0.000322 0.07 -54.29 121. D(C 2,C 7,C 6,C 5) 68.43 0.000716 -0.69 67.74 122. D(C 8,C 7,C 2,H 13) 81.20 -0.000297 -0.62 80.58 123. D(C 8,C 7,C 2,C 3) -162.04 -0.000031 -1.17 -163.21 124. D(C 8,C 7,C 2,C 1) -37.11 -0.000101 -1.16 -38.27 125. D(C 6,C 7,C 2,H 13) -150.75 -0.000429 -0.52 -151.26 126. D(C 6,C 7,C 2,C 3) -33.98 -0.000163 -1.07 -35.04 127. D(C 8,C 7,C 6,H 21) -42.41 0.000061 -0.29 -42.70 128. D(C 6,C 7,C 2,C 1) 90.95 -0.000233 -1.05 89.90 129. D(H 23,C 8,C 7,H 22) 45.20 -0.000680 0.82 46.02 130. D(H 23,C 8,C 7,C 6) 163.12 0.000364 -0.30 162.82 131. D(H 23,C 8,C 7,C 2) -71.11 0.000085 0.12 -70.99 132. D(C 9,C 8,C 7,H 22) 166.74 -0.000608 0.73 167.48 133. D(C 9,C 8,C 7,C 6) -75.33 0.000436 -0.39 -75.72 134. D(C 9,C 8,C 7,C 2) 50.44 0.000156 0.03 50.47 135. D(H 25,C 9,C 8,H 23) -90.36 -0.000202 0.00 -90.36 136. D(H 25,C 9,C 8,C 7) 148.16 -0.000290 0.03 148.19 137. D(C 0,C 9,C 8,H 24) -155.61 0.000011 0.56 -155.05 138. D(C 0,C 9,C 8,H 23) 88.77 -0.000410 0.75 89.52 139. D(C 0,C 9,C 8,C 7) -32.72 -0.000498 0.78 -31.93 140. D(H 25,C 9,C 0,H 10) 0.15 -0.000191 0.00 0.15 141. D(H 25,C 9,C 0,C 1) 178.24 -0.000182 0.62 178.86 142. D(C 8,C 9,C 0,H 10) -178.97 0.000030 -0.76 -179.73 143. D(C 8,C 9,C 0,C 1) -0.87 0.000039 -0.15 -1.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.547 %) Internal coordinates : 0.000 s ( 0.648 %) B/P matrices and projection : 0.002 s (42.235 %) Hessian update/contruction : 0.000 s ( 8.018 %) Making the step : 0.001 s (29.723 %) Converting the step to Cartesian: 0.000 s ( 3.644 %) Storing new data : 0.000 s ( 0.729 %) Checking convergence : 0.000 s ( 1.033 %) Final printing : 0.001 s (13.404 %) Total time : 0.005 s Time for energy+gradient : 7.528 s Time for complete geometry iter : 8.062 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.404372 0.693807 -0.554310 C -1.244451 1.580573 -0.197336 C -0.051469 0.902963 0.541809 C 1.290136 1.306213 -0.129236 C 2.397624 0.281317 0.119838 C 2.041695 -1.072173 -0.535959 C 0.512974 -1.310702 -0.562649 C -0.151211 -0.647118 0.656717 C -1.586352 -1.129602 0.920651 C -2.578015 -0.539228 -0.044446 H -3.149245 1.105112 -1.257194 H -0.882574 2.080042 -1.123615 H -1.629240 2.419460 0.427243 H -0.035066 1.290452 1.583458 H 1.595666 2.320413 0.203980 H 1.132730 1.391036 -1.227758 H 3.368621 0.654243 -0.268007 H 2.542384 0.155495 1.214498 H 2.542108 -1.892868 0.020568 H 2.440616 -1.114279 -1.571451 H 0.063927 -0.897914 -1.490580 H 0.293935 -2.399062 -0.577893 H 0.450984 -0.947185 1.542534 H -1.879862 -0.857342 1.962201 H -1.620817 -2.239509 0.888318 H -3.460729 -1.134142 -0.331891 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.543604 1.311104 -1.047494 1 C 6.0000 0 12.011 -2.351671 2.986851 -0.372911 2 C 6.0000 0 12.011 -0.097262 1.706353 1.023870 3 C 6.0000 0 12.011 2.438003 2.468385 -0.244221 4 C 6.0000 0 12.011 4.530853 0.531612 0.226461 5 C 6.0000 0 12.011 3.858244 -2.026114 -1.012815 6 C 6.0000 0 12.011 0.969381 -2.476869 -1.063253 7 C 6.0000 0 12.011 -0.285746 -1.222876 1.241015 8 C 6.0000 0 12.011 -2.997772 -2.134638 1.739777 9 C 6.0000 0 12.011 -4.871742 -1.018992 -0.083991 10 H 1.0000 0 1.008 -5.951211 2.088360 -2.375752 11 H 1.0000 0 1.008 -1.667823 3.930710 -2.123325 12 H 1.0000 0 1.008 -3.078818 4.572117 0.807372 13 H 1.0000 0 1.008 -0.066265 2.438600 2.992302 14 H 1.0000 0 1.008 3.015372 4.384945 0.385466 15 H 1.0000 0 1.008 2.140550 2.628676 -2.320126 16 H 1.0000 0 1.008 6.365770 1.236339 -0.506459 17 H 1.0000 0 1.008 4.804410 0.293843 2.295069 18 H 1.0000 0 1.008 4.803887 -3.577003 0.038869 19 H 1.0000 0 1.008 4.612095 -2.105681 -2.969612 20 H 1.0000 0 1.008 0.120804 -1.696812 -2.816788 21 H 1.0000 0 1.008 0.555457 -4.533569 -1.092060 22 H 1.0000 0 1.008 0.852236 -1.789920 2.914967 23 H 1.0000 0 1.008 -3.552424 -1.620142 3.708023 24 H 1.0000 0 1.008 -3.062901 -4.232058 1.678678 25 H 1.0000 0 1.008 -6.539831 -2.143219 -0.627184 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503064225974 0.00000000 0.00000000 C 2 1 0 1.558427942749 116.54255950 0.00000000 C 3 2 1 1.553323560380 110.08369434 132.13084097 C 4 3 2 1.529372443571 112.40280526 204.18632700 C 5 4 3 1.545538890683 110.54840624 64.20487434 C 6 5 4 1.547448169180 111.70427006 328.86847482 C 7 6 5 1.538940928672 110.25689630 328.40861332 C 8 7 6 1.536907214861 113.81042519 195.23498573 C 1 2 3 1.345542984511 123.38319050 13.85753491 H 1 2 3 1.103654910902 116.88626287 192.60501330 H 2 1 3 1.112842074837 108.54538722 124.72397600 H 2 1 3 1.114402274912 108.10509109 236.87450178 H 3 2 1 1.111507666311 107.70986204 249.12276383 H 4 3 2 1.110397758583 110.18943100 79.36437610 H 4 3 2 1.112978457676 108.90674342 324.21666445 H 5 4 3 1.110104053526 110.57157886 186.68038981 H 5 4 3 1.111335955540 109.30602035 302.46881393 H 6 5 4 1.110709611652 109.31227861 207.06193776 H 6 5 4 1.110475306274 110.25140739 90.79500828 H 7 6 5 1.110447335191 110.89174928 89.35862816 H 7 6 5 1.110286529555 110.25691603 206.26304782 H 8 7 6 1.112362790982 106.32041903 312.15532250 H 9 8 7 1.115840892213 109.22757945 162.83412420 H 9 8 7 1.110912852071 109.73186361 47.95129751 H 10 1 2 1.102603198256 119.93177980 178.86089390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840379748786 0.00000000 0.00000000 C 2 1 0 2.945002011245 116.54255950 0.00000000 C 3 2 1 2.935356126486 110.08369434 132.13084097 C 4 3 2 2.890095075115 112.40280526 204.18632700 C 5 4 3 2.920645232716 110.54840624 64.20487434 C 6 5 4 2.924253246189 111.70427006 328.86847482 C 7 6 5 2.908176891473 110.25689630 328.40861332 C 8 7 6 2.904333729335 113.81042519 195.23498573 C 1 2 3 2.542707742145 123.38319050 13.85753491 H 1 2 3 2.085605527962 116.88626287 192.60501330 H 2 1 3 2.102966751746 108.54538722 124.72397600 H 2 1 3 2.105915102602 108.10509109 236.87450178 H 3 2 1 2.100445085081 107.70986204 249.12276383 H 4 3 2 2.098347663443 110.18943100 79.36437610 H 4 3 2 2.103224477962 108.90674342 324.21666445 H 5 4 3 2.097792641321 110.57157886 186.68038981 H 5 4 3 2.100120598751 109.30602035 302.46881393 H 6 5 4 2.098936980336 109.31227861 207.06193776 H 6 5 4 2.098494207341 110.25140739 90.79500828 H 7 6 5 2.098441349653 110.89174928 89.35862816 H 7 6 5 2.098137471040 110.25691603 206.26304782 H 8 7 6 2.102061036520 106.32041903 312.15532250 H 9 8 7 2.108633695314 109.22757945 162.83412420 H 9 8 7 2.099321049068 109.73186361 47.95129751 H 10 1 2 2.083618079090 119.93177980 178.86089390 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5549 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13926 la=0 lb=0: 1858 shell pairs la=1 lb=0: 2096 shell pairs la=1 lb=1: 614 shell pairs la=2 lb=0: 590 shell pairs la=2 lb=1: 338 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.72 MB left = 4085.28 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.670345108763 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.266e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110251 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8621691857798623 0.00e+00 4.07e-04 2.52e-03 8.47e-03 0.700 0.3 2 -389.8624186546024930 -2.49e-04 3.63e-04 2.31e-03 6.56e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8626099141514487 -1.91e-04 2.78e-04 1.76e-03 4.77e-03 0.700 0.2 4 -389.8627452512691889 -1.35e-04 6.84e-04 4.22e-03 3.39e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8630622640125694 -3.17e-04 2.48e-05 1.08e-04 6.23e-05 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8630624133526226 -1.49e-07 2.00e-05 1.49e-04 1.50e-05 0.3 7 -389.8630624189011087 -5.55e-09 8.15e-06 8.77e-05 1.69e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86306245226785 Eh -10608.71327 eV Components: Nuclear Repulsion : 555.67034510876329 Eh 15120.55880 eV Electronic Energy : -945.53340756103114 Eh -25729.27207 eV One Electron Energy: -1627.09355510673413 Eh -44275.46656 eV Two Electron Energy: 681.56014754570299 Eh 18546.19449 eV Virial components: Potential Energy : -774.84768557218979 Eh -21084.67745 eV Kinetic Energy : 384.98462311992193 Eh 10475.96418 eV Virial Ratio : 2.01267177710323 DFT components: N(Alpha) : 37.999997814975 electrons N(Beta) : 37.999997814975 electrons N(Total) : 75.999995629950 electrons E(X) : -57.068976634328 Eh E(C) : -2.516907033504 Eh E(XC) : -59.585883667832 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5485e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.7690e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.1481e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.2341e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6914e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7137e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028127012 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.891189464511 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.3 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000581039 0.000225443 -0.000198074 2 C : -0.000285898 0.000543524 -0.000083795 3 C : 0.000018996 0.000331211 0.000187696 4 C : 0.000374774 0.000438357 -0.000047580 5 C : 0.000533403 0.000080065 0.000048512 6 C : 0.000445828 -0.000307342 -0.000175158 7 C : 0.000225773 -0.000503757 -0.000235753 8 C : -0.000025940 -0.000242396 0.000240107 9 C : -0.000352210 -0.000376400 0.000316234 10 C : -0.000592745 -0.000168074 -0.000018025 11 H : -0.000115861 0.000046925 -0.000072383 12 H : -0.000074078 0.000152074 -0.000068902 13 H : -0.000082110 0.000150019 0.000006805 14 H : 0.000012297 0.000127233 0.000119685 15 H : 0.000100074 0.000136566 0.000012422 16 H : 0.000106683 0.000109147 -0.000051094 17 H : 0.000127497 0.000031807 -0.000008585 18 H : 0.000144214 0.000022970 0.000036644 19 H : 0.000108970 -0.000089688 -0.000023991 20 H : 0.000099053 -0.000071881 -0.000073594 21 H : 0.000063360 -0.000125279 -0.000114098 22 H : 0.000047311 -0.000169920 -0.000060481 23 H : 0.000014521 -0.000085967 0.000107114 24 H : -0.000092498 -0.000084472 0.000116743 25 H : -0.000085932 -0.000119500 0.000064849 26 H : -0.000134444 -0.000050665 -0.000025299 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 ... 0.0018828442 RMS gradient ... 0.0002131901 MAX gradient ... 0.0005927454 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000103413 -0.000186729 0.000157547 2 C : 0.000708908 -0.000236070 -0.000067682 3 C : -0.001562831 -0.000826804 0.000138292 4 C : 0.000033626 -0.000248231 -0.000371957 5 C : -0.001409876 -0.000560933 0.000904881 6 C : 0.001593641 0.000330852 0.000031652 7 C : -0.000356623 0.000137653 -0.001201895 8 C : -0.000583128 0.000831674 0.000138708 9 C : 0.000846882 0.000284344 0.000299217 10 C : -0.000118321 0.000675447 -0.000103625 11 H : 0.000038025 -0.000300270 -0.000096759 12 H : -0.000120846 0.000256953 0.000153594 13 H : -0.000071693 -0.000343994 0.000369837 14 H : 0.000483897 0.000039918 0.000023458 15 H : 0.000246373 0.000064728 -0.000459497 16 H : -0.000042695 0.000096495 0.000122334 17 H : 0.000146365 0.000035518 -0.000071901 18 H : 0.000346316 0.000162349 -0.000310962 19 H : 0.000018016 0.000223101 0.000305432 20 H : -0.000288412 -0.000354708 -0.000036727 21 H : -0.000042854 0.000067975 0.000410030 22 H : -0.000026980 -0.000012199 0.000008255 23 H : 0.000016654 -0.000129569 -0.000116478 24 H : 0.000022935 0.000117239 -0.000016482 25 H : -0.000210871 -0.000064132 0.000048081 26 H : 0.000230079 -0.000060607 -0.000257355 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002712354 0.0002388567 0.0003146944 Norm of the Cartesian gradient ... 0.0039729031 RMS gradient ... 0.0004498427 MAX gradient ... 0.0015936412 ------- TIMINGS ------- Total SCF gradient time .... 1.760 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.073 sec ( 4.1%) RI-J Coulomb gradient .... 0.321 sec ( 18.2%) XC gradient .... 1.308 sec ( 74.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.891189465 Eh Current gradient norm .... 0.003972903 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 .... 0.983194019 Lowest eigenvalues of augmented Hessian: -0.000157145 0.002441556 0.010984188 0.016126153 0.022487488 Length of the computed step .... 0.185684354 The final length of the internal step .... 0.185684354 Converting the step to Cartesian space: Initial RMS(Int)= 0.0155277058 Transforming coordinates: Iter 0: RMS(Cart)= 0.0355698780 RMS(Int)= 0.0154957093 done Storing new coordinates .... done The predicted energy change is .... -0.000081281 Previously predicted energy change .... -0.000272255 Actually observed energy change .... -0.000316472 Ratio of predicted to observed change .... 1.162413176 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003164723 0.0000050000 NO RMS gradient 0.0002288979 0.0001000000 NO MAX gradient 0.0008946126 0.0003000000 NO RMS step 0.0155277058 0.0020000000 NO MAX step 0.0425499243 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.34 Max(Dihed) 2.44 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) 1.5031 -0.000282 0.0012 1.5043 2. B(C 2,C 1) 1.5584 -0.000801 0.0002 1.5586 3. B(C 3,C 2) 1.5533 0.000231 0.0028 1.5561 4. B(C 4,C 3) 1.5294 -0.000172 0.0006 1.5300 5. B(C 5,C 4) 1.5455 -0.000484 -0.0000 1.5455 6. B(C 6,C 5) 1.5474 0.000555 0.0013 1.5487 7. B(C 7,C 2) 1.5575 -0.000895 -0.0009 1.5566 8. B(C 7,C 6) 1.5389 0.000299 0.0003 1.5392 9. B(C 8,C 7) 1.5369 -0.000695 0.0017 1.5386 10. B(C 9,C 8) 1.5044 0.000098 0.0010 1.5054 11. B(C 9,C 0) 1.3455 -0.000700 0.0008 1.3463 12. B(H 10,C 0) 1.1037 -0.000075 0.0002 1.1039 13. B(H 11,C 1) 1.1128 -0.000052 -0.0000 1.1128 14. B(H 12,C 1) 1.1144 -0.000025 0.0002 1.1146 15. B(H 13,C 2) 1.1115 0.000044 -0.0003 1.1112 16. B(H 14,C 3) 1.1104 -0.000010 -0.0001 1.1103 17. B(H 15,C 3) 1.1130 -0.000112 0.0003 1.1132 18. B(H 16,C 4) 1.1101 0.000163 -0.0001 1.1100 19. B(H 17,C 4) 1.1113 -0.000276 0.0005 1.1118 20. B(H 18,C 5) 1.1107 -0.000003 -0.0000 1.1107 21. B(H 19,C 5) 1.1105 -0.000056 0.0000 1.1105 22. B(H 20,C 6) 1.1104 -0.000298 0.0004 1.1109 23. B(H 21,C 6) 1.1103 0.000017 -0.0002 1.1101 24. B(H 22,C 7) 1.1124 -0.000050 -0.0001 1.1122 25. B(H 23,C 8) 1.1158 0.000004 -0.0002 1.1156 26. B(H 24,C 8) 1.1109 0.000069 -0.0003 1.1106 27. B(H 25,C 9) 1.1026 -0.000085 0.0002 1.1029 28. A(C 1,C 0,H 10) 116.89 0.000314 -0.03 116.85 29. A(C 9,C 0,H 10) 119.72 -0.000153 0.02 119.74 30. A(C 1,C 0,C 9) 123.38 -0.000160 0.01 123.40 31. A(H 11,C 1,H 12) 103.94 0.000128 -0.14 103.80 32. A(C 2,C 1,H 12) 109.01 -0.000172 0.09 109.11 33. A(C 2,C 1,H 11) 109.94 0.000070 0.17 110.10 34. A(C 0,C 1,H 11) 108.55 0.000070 -0.13 108.41 35. A(C 0,C 1,C 2) 116.54 -0.000114 0.10 116.64 36. A(C 0,C 1,H 12) 108.11 0.000046 -0.11 107.99 37. A(C 7,C 2,H 13) 106.19 0.000160 -0.03 106.16 38. A(C 1,C 2,H 13) 107.71 0.000100 0.04 107.75 39. A(C 3,C 2,H 13) 107.55 -0.000258 -0.04 107.51 40. A(C 1,C 2,C 7) 114.75 0.000336 -0.23 114.52 41. A(C 1,C 2,C 3) 110.08 -0.000292 0.11 110.19 42. A(C 3,C 2,C 7) 110.22 -0.000062 0.16 110.38 43. A(H 14,C 3,H 15) 105.40 -0.000185 0.18 105.57 44. A(C 4,C 3,H 15) 108.31 0.000197 -0.00 108.31 45. A(C 2,C 3,H 14) 110.19 0.000298 -0.10 110.09 46. A(C 2,C 3,C 4) 112.40 -0.000220 -0.00 112.40 47. A(C 4,C 3,H 14) 111.34 -0.000171 -0.07 111.27 48. A(C 2,C 3,H 15) 108.91 0.000087 0.00 108.91 49. A(C 5,C 4,H 16) 110.33 -0.000333 -0.03 110.29 50. A(C 3,C 4,H 16) 110.57 -0.000083 0.12 110.70 51. A(C 3,C 4,C 5) 110.55 0.000358 0.02 110.57 52. A(H 16,C 4,H 17) 105.56 -0.000168 0.04 105.60 53. A(C 5,C 4,H 17) 110.41 0.000285 -0.01 110.40 54. A(C 3,C 4,H 17) 109.31 -0.000080 -0.14 109.17 55. A(C 4,C 5,C 6) 111.70 -0.000346 0.22 111.93 56. A(H 18,C 5,H 19) 106.10 0.000104 0.05 106.15 57. A(C 6,C 5,H 19) 109.45 -0.000413 -0.08 109.37 58. A(C 4,C 5,H 19) 110.25 0.000460 -0.34 109.91 59. A(C 6,C 5,H 18) 109.87 0.000315 0.15 110.01 60. A(C 4,C 5,H 18) 109.31 -0.000093 0.00 109.31 61. A(H 20,C 6,H 21) 105.85 0.000006 0.12 105.97 62. A(C 5,C 6,H 21) 110.26 0.000001 0.10 110.36 63. A(C 7,C 6,H 20) 109.10 -0.000034 -0.02 109.08 64. A(C 5,C 6,H 20) 110.89 0.000258 -0.29 110.60 65. A(C 7,C 6,H 21) 110.39 -0.000034 -0.09 110.30 66. A(C 5,C 6,C 7) 110.26 -0.000188 0.17 110.43 67. A(C 8,C 7,H 22) 106.50 -0.000015 -0.07 106.44 68. A(C 6,C 7,H 22) 106.32 -0.000116 -0.05 106.27 69. A(C 2,C 7,H 22) 107.01 0.000065 0.25 107.26 70. A(C 6,C 7,C 8) 113.81 -0.000011 -0.05 113.76 71. A(C 2,C 7,C 8) 112.64 -0.000150 -0.11 112.53 72. A(C 2,C 7,C 6) 110.06 0.000223 0.06 110.12 73. A(H 23,C 8,H 24) 105.24 -0.000018 0.11 105.34 74. A(C 7,C 8,C 9) 112.47 -0.000171 -0.04 112.43 75. A(C 9,C 8,H 24) 110.67 -0.000161 -0.03 110.64 76. A(C 7,C 8,H 24) 109.73 0.000181 0.09 109.82 77. A(C 9,C 8,H 23) 109.25 0.000043 -0.02 109.22 78. A(C 7,C 8,H 23) 109.23 0.000141 -0.10 109.13 79. A(C 0,C 9,C 8) 121.17 0.000076 -0.08 121.09 80. A(C 8,C 9,H 25) 118.90 0.000006 0.13 119.02 81. A(C 0,C 9,H 25) 119.93 -0.000082 -0.05 119.88 82. D(C 2,C 1,C 0,H 10) -167.39 0.000175 -0.75 -168.14 83. D(H 11,C 1,C 0,H 10) -42.67 0.000242 -0.56 -43.23 84. D(H 11,C 1,C 0,C 9) 138.58 0.000192 -0.67 137.91 85. D(C 2,C 1,C 0,C 9) 13.86 0.000125 -0.86 13.00 86. D(H 12,C 1,C 0,C 9) -109.27 0.000398 -0.96 -110.22 87. D(C 7,C 2,C 1,H 12) 129.77 -0.000236 1.56 131.34 88. D(C 3,C 2,C 1,C 0) 132.13 -0.000138 1.71 133.84 89. D(C 3,C 2,C 1,H 11) 8.12 -0.000204 1.68 9.80 90. D(C 7,C 2,C 1,H 11) -116.89 -0.000140 1.54 -115.36 91. D(C 3,C 2,C 1,H 12) -105.22 -0.000300 1.70 -103.51 92. D(C 7,C 2,C 1,C 0) 7.12 -0.000074 1.57 8.69 93. D(H 14,C 3,C 2,C 1) 79.36 -0.000167 1.95 81.31 94. D(C 4,C 3,C 2,C 7) -28.25 -0.000152 1.69 -26.55 95. D(C 4,C 3,C 2,C 1) -155.81 -0.000325 1.79 -154.02 96. D(C 4,C 3,C 2,H 13) 87.10 -0.000138 1.71 88.81 97. D(H 14,C 3,C 2,H 13) -37.72 0.000020 1.87 -35.85 98. D(H 14,C 3,C 2,C 7) -153.07 0.000007 1.85 -151.22 99. D(H 16,C 4,C 3,H 14) -49.13 0.000157 -0.03 -49.16 100. D(C 5,C 4,C 3,H 15) -56.17 0.000190 0.09 -56.08 101. D(H 16,C 4,C 3,C 2) -173.32 0.000060 0.15 -173.17 102. D(C 5,C 4,C 3,H 14) -171.61 0.000392 -0.08 -171.69 103. D(C 5,C 4,C 3,C 2) 64.20 0.000294 0.09 64.30 104. D(H 16,C 4,C 3,H 15) 66.31 -0.000044 0.15 66.46 105. D(H 18,C 5,C 4,H 17) -31.86 0.000258 -2.44 -34.30 106. D(H 18,C 5,C 4,H 16) 84.44 0.000023 -2.41 82.03 107. D(H 18,C 5,C 4,C 3) -152.94 -0.000066 -2.26 -155.20 108. D(C 6,C 5,C 4,H 17) 89.95 0.000363 -2.12 87.83 109. D(C 6,C 5,C 4,H 16) -153.75 0.000129 -2.09 -155.84 110. D(C 6,C 5,C 4,C 3) -31.13 0.000039 -1.94 -33.07 111. D(C 7,C 6,C 5,H 18) 89.90 -0.000229 2.20 92.09 112. D(C 7,C 6,C 5,C 4) -31.59 -0.000097 1.95 -29.64 113. D(H 20,C 6,C 5,H 19) -33.03 -0.000159 2.19 -30.84 114. D(H 20,C 6,C 5,H 18) -149.15 -0.000227 2.09 -147.06 115. D(H 20,C 6,C 5,C 4) 89.36 -0.000095 1.85 91.21 116. D(C 7,C 6,C 5,H 19) -153.98 -0.000161 2.29 -151.68 117. D(C 8,C 7,C 6,H 20) 73.22 -0.000024 -0.02 73.20 118. D(C 8,C 7,C 6,C 5) -164.77 0.000155 -0.28 -165.05 119. D(C 2,C 7,C 6,H 21) -170.22 0.000035 0.05 -170.17 120. D(C 2,C 7,C 6,H 20) -54.30 0.000003 0.13 -54.16 121. D(C 2,C 7,C 6,C 5) 67.72 0.000181 -0.13 67.59 122. D(C 8,C 7,C 2,H 13) 80.58 0.000283 -1.53 79.06 123. D(C 8,C 7,C 2,C 3) -163.21 0.000036 -1.51 -164.73 124. D(C 8,C 7,C 2,C 1) -38.27 -0.000148 -1.40 -39.67 125. D(C 6,C 7,C 2,H 13) -151.25 0.000331 -1.65 -152.90 126. D(C 6,C 7,C 2,C 3) -35.05 0.000084 -1.64 -36.68 127. D(C 8,C 7,C 6,H 21) -42.70 0.000008 -0.10 -42.80 128. D(C 6,C 7,C 2,C 1) 89.90 -0.000100 -1.52 88.37 129. D(H 23,C 8,C 7,H 22) 46.02 0.000078 0.86 46.88 130. D(H 23,C 8,C 7,C 6) 162.83 -0.000079 0.73 163.56 131. D(H 23,C 8,C 7,C 2) -70.99 0.000090 0.66 -70.33 132. D(C 9,C 8,C 7,H 22) 167.49 0.000118 0.73 168.22 133. D(C 9,C 8,C 7,C 6) -75.70 -0.000039 0.60 -75.09 134. D(C 9,C 8,C 7,C 2) 50.48 0.000130 0.53 51.01 135. D(H 25,C 9,C 8,H 23) -90.35 -0.000182 0.01 -90.35 136. D(H 25,C 9,C 8,C 7) 148.19 -0.000278 0.17 148.36 137. D(C 0,C 9,C 8,H 24) -155.05 -0.000198 0.21 -154.84 138. D(C 0,C 9,C 8,H 23) 89.53 -0.000110 0.12 89.65 139. D(C 0,C 9,C 8,C 7) -31.92 -0.000206 0.28 -31.64 140. D(H 25,C 9,C 0,H 10) 0.15 0.000052 -0.07 0.08 141. D(H 25,C 9,C 0,C 1) 178.86 0.000109 0.04 178.90 142. D(C 8,C 9,C 0,H 10) -179.74 -0.000021 -0.18 -179.92 143. D(C 8,C 9,C 0,C 1) -1.03 0.000036 -0.07 -1.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.618 %) Internal coordinates : 0.000 s ( 0.733 %) B/P matrices and projection : 0.002 s (47.964 %) Hessian update/contruction : 0.000 s ( 8.512 %) Making the step : 0.001 s (26.694 %) Converting the step to Cartesian: 0.000 s ( 3.590 %) Storing new data : 0.000 s ( 0.869 %) Checking convergence : 0.000 s ( 1.042 %) Final printing : 0.001 s ( 9.979 %) Total time : 0.005 s Time for energy+gradient : 6.838 s Time for complete geometry iter : 7.429 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.404393 0.680642 -0.560553 C -1.239047 1.569827 -0.222035 C -0.052957 0.905586 0.540042 C 1.301385 1.313718 -0.108205 C 2.396510 0.272315 0.132498 C 2.034336 -1.062504 -0.557461 C 0.505225 -1.307814 -0.565348 C -0.148716 -0.642911 0.659305 C -1.583275 -1.124939 0.936307 C -2.579934 -0.545329 -0.031902 H -3.150086 1.083826 -1.267612 H -0.874100 2.043379 -1.160595 H -1.622627 2.427960 0.376901 H -0.057479 1.297107 1.579995 H 1.611888 2.316703 0.252847 H 1.157467 1.422751 -1.206704 H 3.377241 0.642105 -0.232931 H 2.523081 0.121245 1.226691 H 2.551408 -1.897571 -0.038843 H 2.413677 -1.064892 -1.601178 H 0.048179 -0.896205 -1.490410 H 0.287348 -2.396229 -0.575644 H 0.460201 -0.944467 1.539834 H -1.870833 -0.838536 1.975503 H -1.618465 -2.234800 0.917157 H -3.466036 -1.140969 -0.308167 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.543645 1.286226 -1.059291 1 C 6.0000 0 12.011 -2.341460 2.966542 -0.419586 2 C 6.0000 0 12.011 -0.100075 1.711310 1.020532 3 C 6.0000 0 12.011 2.459262 2.482567 -0.204479 4 C 6.0000 0 12.011 4.528748 0.514601 0.250386 5 C 6.0000 0 12.011 3.844338 -2.007841 -1.053449 6 C 6.0000 0 12.011 0.954737 -2.471411 -1.068353 7 C 6.0000 0 12.011 -0.281033 -1.214926 1.245906 8 C 6.0000 0 12.011 -2.991957 -2.125827 1.769364 9 C 6.0000 0 12.011 -4.875369 -1.030522 -0.060287 10 H 1.0000 0 1.008 -5.952800 2.048135 -2.395440 11 H 1.0000 0 1.008 -1.651809 3.861428 -2.193208 12 H 1.0000 0 1.008 -3.066320 4.588179 0.712240 13 H 1.0000 0 1.008 -0.108620 2.451178 2.985758 14 H 1.0000 0 1.008 3.046026 4.377934 0.477812 15 H 1.0000 0 1.008 2.187296 2.688610 -2.280341 16 H 1.0000 0 1.008 6.382061 1.213402 -0.440177 17 H 1.0000 0 1.008 4.767933 0.229121 2.318111 18 H 1.0000 0 1.008 4.821463 -3.585889 -0.073403 19 H 1.0000 0 1.008 4.561188 -2.012354 -3.025789 20 H 1.0000 0 1.008 0.091044 -1.693582 -2.816466 21 H 1.0000 0 1.008 0.543009 -4.528216 -1.087810 22 H 1.0000 0 1.008 0.869654 -1.784783 2.909864 23 H 1.0000 0 1.008 -3.535362 -1.584603 3.733159 24 H 1.0000 0 1.008 -3.058455 -4.223161 1.733176 25 H 1.0000 0 1.008 -6.549859 -2.156118 -0.582351 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504418741812 0.00000000 0.00000000 C 2 1 0 1.558456340599 116.59306961 0.00000000 C 3 2 1 1.555969602970 110.29929145 133.77572245 C 4 3 2 1.530279903339 112.26353371 205.99260313 C 5 4 3 1.545624666739 110.47565388 64.22198609 C 6 5 4 1.548683144246 111.74211435 326.92591618 C 7 6 5 1.539321887820 110.30295450 330.36032819 C 8 7 6 1.538519082439 113.83015267 194.87505940 C 1 2 3 1.346584478517 123.41843981 12.96453980 H 1 2 3 1.103878933426 116.84120312 191.84482829 H 2 1 3 1.112804524245 108.40762220 124.91042368 H 2 1 3 1.114563053903 108.02287647 236.78411011 H 3 2 1 1.111220678703 107.72001011 250.84940618 H 4 3 2 1.110292129972 110.17506765 81.32245759 H 4 3 2 1.113238718425 108.92118990 325.95578528 H 5 4 3 1.110007624213 110.71953771 186.77932077 H 5 4 3 1.111800609440 109.19249930 302.61774408 H 6 5 4 1.110704894007 109.37648999 204.81041094 H 6 5 4 1.110518062512 109.95968134 88.61224788 H 7 6 5 1.110879075684 110.59609399 91.17527488 H 7 6 5 1.110055351765 110.43557704 208.13292234 H 8 7 6 1.112225897085 106.26926173 311.69437956 H 9 8 7 1.115636092883 109.12393069 163.59795898 H 9 8 7 1.110583917955 109.84899914 48.59009478 H 10 1 2 1.102853043525 119.87506969 178.92440842 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842939412764 0.00000000 0.00000000 C 2 1 0 2.945055675405 116.59306961 0.00000000 C 3 2 1 2.940356422319 110.29929145 133.77572245 C 4 3 2 2.891809925554 112.26353371 205.99260313 C 5 4 3 2.920807325970 110.47565388 64.22198609 C 6 5 4 2.926587010845 111.74211435 326.92591618 C 7 6 5 2.908896799930 110.30295450 330.36032819 C 8 7 6 2.907379717621 113.83015267 194.87505940 C 1 2 3 2.544675880587 123.41843981 12.96453980 H 1 2 3 2.086028869181 116.84120312 191.84482829 H 2 1 3 2.102895791412 108.40762220 124.91042368 H 2 1 3 2.106218930863 108.02287647 236.78411011 H 3 2 1 2.099902757098 107.72001011 250.84940618 H 4 3 2 2.098148054296 110.17506765 81.32245759 H 4 3 2 2.103716299500 108.92118990 325.95578528 H 5 4 3 2.097610416327 110.71953771 186.77932077 H 5 4 3 2.100998667368 109.19249930 302.61774408 H 6 5 4 2.098928065279 109.37648999 204.81041094 H 6 5 4 2.098575004921 109.95968134 88.61224788 H 7 6 5 2.099257220946 110.59609399 91.17527488 H 7 6 5 2.097700608329 110.43557704 208.13292234 H 8 7 6 2.101802344546 106.26926173 311.69437956 H 9 8 7 2.108246680667 109.12393069 163.59795898 H 9 8 7 2.098699453672 109.84899914 48.59009478 H 10 1 2 2.084090218223 119.87506969 178.92440842 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5554 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13931 la=0 lb=0: 1859 shell pairs la=1 lb=0: 2097 shell pairs la=1 lb=1: 617 shell pairs la=2 lb=0: 589 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.72 MB left = 4085.28 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.614735829760 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.321e-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 ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110231 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8620251520942475 0.00e+00 4.16e-04 2.94e-03 1.10e-02 0.700 0.4 2 -389.8623469984090661 -3.22e-04 3.70e-04 2.69e-03 8.55e-03 0.700 0.4 ***Turning on AO-DIIS*** 3 -389.8625938938987474 -2.47e-04 2.85e-04 2.04e-03 6.21e-03 0.700 0.3 4 -389.8627688563753964 -1.75e-04 7.00e-04 4.90e-03 4.41e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8631780862219784 -4.09e-04 2.48e-05 1.26e-04 7.05e-05 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8631782425551364 -1.56e-07 1.89e-05 9.28e-05 2.06e-05 0.2 7 -389.8631782750302364 -3.25e-08 6.15e-06 5.30e-05 6.57e-06 0.2 8 -389.8631782770828522 -2.05e-09 4.41e-06 2.17e-05 7.27e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86317827668347 Eh -10608.71642 eV Components: Nuclear Repulsion : 555.61473582975987 Eh 15119.04560 eV Electronic Energy : -945.47791410644334 Eh -25727.76202 eV One Electron Energy: -1626.98686050120432 Eh -44272.56325 eV Two Electron Energy: 681.50894639476098 Eh 18544.80123 eV Virial components: Potential Energy : -774.83111720677402 Eh -21084.22660 eV Kinetic Energy : 384.96793893009061 Eh 10475.51018 eV Virial Ratio : 2.01271596632228 DFT components: N(Alpha) : 38.000001944162 electrons N(Beta) : 38.000001944162 electrons N(Total) : 76.000003888325 electrons E(X) : -57.065296246707 Eh E(C) : -2.516656157203 Eh E(XC) : -59.581952403910 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0526e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1660e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4133e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.0479e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.2723e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7319e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028133485 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.891311761668 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000580069 0.000222946 -0.000201052 2 C : -0.000287498 0.000542119 -0.000093471 3 C : 0.000018526 0.000331963 0.000187195 4 C : 0.000375953 0.000439437 -0.000038790 5 C : 0.000533671 0.000076380 0.000053056 6 C : 0.000446025 -0.000306571 -0.000182552 7 C : 0.000224430 -0.000504527 -0.000237119 8 C : -0.000025314 -0.000240564 0.000241442 9 C : -0.000350388 -0.000373499 0.000321408 10 C : -0.000591575 -0.000168723 -0.000014148 11 H : -0.000116069 0.000046327 -0.000072743 12 H : -0.000075566 0.000152363 -0.000072485 13 H : -0.000082337 0.000150146 0.000003560 14 H : 0.000011212 0.000127484 0.000118915 15 H : 0.000100656 0.000136378 0.000015720 16 H : 0.000106681 0.000110636 -0.000048717 17 H : 0.000127746 0.000031062 -0.000007256 18 H : 0.000144212 0.000021689 0.000037020 19 H : 0.000108117 -0.000089409 -0.000026520 20 H : 0.000099572 -0.000071131 -0.000075756 21 H : 0.000061818 -0.000125229 -0.000114085 22 H : 0.000047303 -0.000170529 -0.000060812 23 H : 0.000015057 -0.000085277 0.000106578 24 H : -0.000092075 -0.000083325 0.000117870 25 H : -0.000085477 -0.000119276 0.000066687 26 H : -0.000134611 -0.000050874 -0.000023944 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 ... 0.0018839428 RMS gradient ... 0.0002133145 MAX gradient ... 0.0005915751 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000191907 0.000495083 -0.000528796 2 C : 0.001346249 -0.000042533 0.000144149 3 C : -0.001774932 -0.000924349 0.000393967 4 C : 0.000514963 0.000290289 -0.000618236 5 C : -0.000693737 -0.000311569 0.000605381 6 C : 0.001290872 -0.000027041 -0.000188649 7 C : -0.000440031 -0.000651344 -0.000909518 8 C : 0.000153228 0.001690513 0.000501026 9 C : 0.000607543 -0.000523357 0.000933016 10 C : -0.000601006 -0.000312718 0.000120718 11 H : -0.000030400 -0.000280111 -0.000243266 12 H : -0.000450315 0.000373433 0.000259159 13 H : -0.000291348 -0.000236849 0.000270170 14 H : 0.000577716 -0.000011668 -0.000170715 15 H : 0.000244864 0.000040111 -0.000222956 16 H : -0.000142353 0.000056374 -0.000043098 17 H : 0.000174944 -0.000007781 0.000090057 18 H : 0.000143177 0.000200074 0.000010028 19 H : -0.000001996 0.000121513 0.000236824 20 H : -0.000341832 -0.000139337 -0.000079082 21 H : 0.000203563 0.000272206 0.000029223 22 H : -0.000143449 0.000069266 0.000146423 23 H : 0.000079085 -0.000459496 -0.000268753 24 H : 0.000076812 0.000258450 -0.000135331 25 H : -0.000343491 0.000103387 0.000059378 26 H : 0.000033779 -0.000042548 -0.000391118 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004091215 0.0000738543 0.0001293727 Norm of the Cartesian gradient ... 0.0043481667 RMS gradient ... 0.0004923329 MAX gradient ... 0.0017749320 ------- TIMINGS ------- Total SCF gradient time .... 1.276 sec Densities .... 0.003 sec ( 0.2%) One electron gradient .... 0.067 sec ( 5.2%) RI-J Coulomb gradient .... 0.260 sec ( 20.4%) XC gradient .... 0.905 sec ( 70.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.891311762 Eh Current gradient norm .... 0.004348167 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 .... 0.947798830 Lowest eigenvalues of augmented Hessian: -0.000294973 0.001706289 0.007426624 0.016157107 0.022602799 Length of the computed step .... 0.336430996 The final length of the internal step .... 0.336430996 Converting the step to Cartesian space: Initial RMS(Int)= 0.0281337733 Transforming coordinates: Iter 0: RMS(Cart)= 0.0601319128 RMS(Int)= 0.5259223425 Iter 5: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000108 done Storing new coordinates .... done The predicted energy change is .... -0.000164180 Previously predicted energy change .... -0.000081281 Actually observed energy change .... -0.000122297 Ratio of predicted to observed change .... 1.504614735 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001222972 0.0000050000 NO RMS gradient 0.0002246989 0.0001000000 NO MAX gradient 0.0008328637 0.0003000000 NO RMS step 0.0281337733 0.0020000000 NO MAX step 0.0718895758 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0034 Max(Angles) 0.59 Max(Dihed) 4.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5044 0.000358 0.0014 1.5058 2. B(C 2,C 1) 1.5585 -0.000288 0.0001 1.5585 3. B(C 3,C 2) 1.5560 0.000833 0.0034 1.5594 4. B(C 4,C 3) 1.5303 0.000128 0.0013 1.5316 5. B(C 5,C 4) 1.5456 0.000090 0.0001 1.5457 6. B(C 6,C 5) 1.5487 0.000567 0.0013 1.5500 7. B(C 7,C 2) 1.5560 -0.000589 -0.0010 1.5550 8. B(C 7,C 6) 1.5393 0.000543 0.0002 1.5395 9. B(C 8,C 7) 1.5385 0.000242 0.0029 1.5414 10. B(C 9,C 8) 1.5056 0.000642 0.0007 1.5063 11. B(C 9,C 0) 1.3466 0.000348 0.0013 1.3478 12. B(H 10,C 0) 1.1039 0.000074 0.0003 1.1042 13. B(H 11,C 1) 1.1128 -0.000210 0.0005 1.1133 14. B(H 12,C 1) 1.1146 0.000066 0.0001 1.1147 15. B(H 13,C 2) 1.1112 -0.000164 -0.0001 1.1111 16. B(H 14,C 3) 1.1103 0.000034 -0.0002 1.1100 17. B(H 15,C 3) 1.1132 0.000062 0.0002 1.1135 18. B(H 16,C 4) 1.1100 0.000121 -0.0003 1.1097 19. B(H 17,C 4) 1.1118 0.000001 0.0006 1.1124 20. B(H 18,C 5) 1.1107 0.000017 0.0000 1.1107 21. B(H 19,C 5) 1.1105 -0.000040 0.0001 1.1106 22. B(H 20,C 6) 1.1109 -0.000003 0.0006 1.1115 23. B(H 21,C 6) 1.1101 -0.000042 -0.0003 1.1098 24. B(H 22,C 7) 1.1122 -0.000046 -0.0004 1.1119 25. B(H 23,C 8) 1.1156 -0.000083 -0.0002 1.1154 26. B(H 24,C 8) 1.1106 -0.000091 -0.0003 1.1103 27. B(H 25,C 9) 1.1029 0.000094 0.0003 1.1032 28. A(C 1,C 0,H 10) 116.84 0.000369 -0.20 116.64 29. A(C 9,C 0,H 10) 119.73 -0.000115 0.02 119.75 30. A(C 1,C 0,C 9) 123.42 -0.000255 0.18 123.59 31. A(H 11,C 1,H 12) 103.80 0.000003 -0.28 103.52 32. A(C 2,C 1,H 12) 109.11 0.000034 0.19 109.30 33. A(C 2,C 1,H 11) 110.13 0.000203 0.22 110.35 34. A(C 0,C 1,H 11) 108.41 -0.000157 -0.25 108.16 35. A(C 0,C 1,C 2) 116.59 0.000084 0.15 116.75 36. A(C 0,C 1,H 12) 108.02 -0.000183 -0.09 107.93 37. A(C 7,C 2,H 13) 106.18 0.000155 -0.05 106.13 38. A(C 1,C 2,H 13) 107.72 0.000125 -0.09 107.63 39. A(C 3,C 2,H 13) 107.52 -0.000360 0.08 107.60 40. A(C 1,C 2,C 7) 114.51 0.000290 -0.42 114.09 41. A(C 1,C 2,C 3) 110.30 -0.000200 0.26 110.56 42. A(C 3,C 2,C 7) 110.28 -0.000035 0.23 110.50 43. A(H 14,C 3,H 15) 105.58 -0.000100 0.33 105.91 44. A(C 4,C 3,H 15) 108.32 0.000264 -0.05 108.28 45. A(C 2,C 3,H 14) 110.18 0.000288 -0.17 110.01 46. A(C 2,C 3,C 4) 112.26 -0.000356 0.02 112.29 47. A(C 4,C 3,H 14) 111.31 -0.000128 -0.08 111.23 48. A(C 2,C 3,H 15) 108.92 0.000054 -0.03 108.90 49. A(C 5,C 4,H 16) 110.35 -0.000231 0.06 110.42 50. A(C 3,C 4,H 16) 110.72 -0.000029 0.14 110.86 51. A(C 3,C 4,C 5) 110.48 0.000292 -0.08 110.40 52. A(H 16,C 4,H 17) 105.59 -0.000150 0.10 105.69 53. A(C 5,C 4,H 17) 110.41 0.000290 -0.08 110.33 54. A(C 3,C 4,H 17) 109.19 -0.000190 -0.17 109.02 55. A(C 4,C 5,C 6) 111.74 -0.000169 0.22 111.96 56. A(H 18,C 5,H 19) 106.15 0.000241 0.00 106.15 57. A(C 6,C 5,H 19) 109.40 -0.000468 0.03 109.43 58. A(C 4,C 5,H 19) 109.96 0.000341 -0.59 109.37 59. A(C 6,C 5,H 18) 110.06 0.000130 0.21 110.27 60. A(C 4,C 5,H 18) 109.38 -0.000051 0.12 109.50 61. A(H 20,C 6,H 21) 105.95 0.000183 0.11 106.06 62. A(C 5,C 6,H 21) 110.44 0.000170 0.21 110.64 63. A(C 7,C 6,H 20) 109.13 0.000148 0.05 109.18 64. A(C 5,C 6,H 20) 110.60 0.000041 -0.46 110.14 65. A(C 7,C 6,H 21) 110.34 -0.000244 -0.12 110.22 66. A(C 5,C 6,C 7) 110.30 -0.000280 0.20 110.50 67. A(C 8,C 7,H 22) 106.44 -0.000051 -0.16 106.28 68. A(C 6,C 7,H 22) 106.27 -0.000264 -0.05 106.22 69. A(C 2,C 7,H 22) 107.27 0.000219 0.30 107.57 70. A(C 6,C 7,C 8) 113.83 -0.000128 -0.01 113.82 71. A(C 2,C 7,C 8) 112.52 -0.000092 -0.02 112.49 72. A(C 2,C 7,C 6) 110.04 0.000311 -0.04 110.00 73. A(H 23,C 8,H 24) 105.33 -0.000024 0.10 105.44 74. A(C 7,C 8,C 9) 112.39 -0.000066 0.14 112.53 75. A(C 9,C 8,H 24) 110.65 -0.000288 -0.05 110.60 76. A(C 7,C 8,H 24) 109.85 0.000309 0.04 109.89 77. A(C 9,C 8,H 23) 109.24 0.000067 -0.09 109.15 78. A(C 7,C 8,H 23) 109.12 0.000006 -0.16 108.96 79. A(C 0,C 9,C 8) 121.11 -0.000131 0.06 121.17 80. A(C 8,C 9,H 25) 119.02 0.000270 0.06 119.08 81. A(C 0,C 9,H 25) 119.88 -0.000139 -0.13 119.75 82. D(C 2,C 1,C 0,H 10) -168.16 0.000208 -2.65 -170.81 83. D(H 11,C 1,C 0,H 10) -43.24 0.000413 -2.45 -45.70 84. D(H 11,C 1,C 0,C 9) 137.87 0.000435 -2.68 135.19 85. D(C 2,C 1,C 0,C 9) 12.96 0.000230 -2.88 10.08 86. D(H 12,C 1,C 0,C 9) -110.25 0.000273 -3.17 -113.42 87. D(C 7,C 2,C 1,H 12) 131.35 -0.000311 3.94 135.29 88. D(C 3,C 2,C 1,C 0) 133.78 -0.000142 3.97 137.75 89. D(C 3,C 2,C 1,H 11) 9.74 -0.000166 4.01 13.75 90. D(C 7,C 2,C 1,H 11) -115.33 -0.000180 3.82 -111.51 91. D(C 3,C 2,C 1,H 12) -103.57 -0.000298 4.12 -99.45 92. D(C 7,C 2,C 1,C 0) 8.70 -0.000156 3.79 12.49 93. D(H 14,C 3,C 2,C 1) 81.32 -0.000108 3.37 84.70 94. D(C 4,C 3,C 2,C 7) -26.55 -0.000117 2.96 -23.60 95. D(C 4,C 3,C 2,C 1) -154.01 -0.000319 3.14 -150.87 96. D(C 4,C 3,C 2,H 13) 88.79 -0.000152 3.05 91.84 97. D(H 14,C 3,C 2,H 13) -35.88 0.000059 3.28 -32.60 98. D(H 14,C 3,C 2,C 7) -151.22 0.000094 3.19 -148.03 99. D(H 16,C 4,C 3,H 14) -49.18 0.000096 -0.83 -50.02 100. D(C 5,C 4,C 3,H 15) -56.09 0.000173 -0.65 -56.73 101. D(H 16,C 4,C 3,C 2) -173.22 0.000082 -0.55 -173.77 102. D(C 5,C 4,C 3,H 14) -171.74 0.000209 -0.96 -172.70 103. D(C 5,C 4,C 3,C 2) 64.22 0.000195 -0.68 63.54 104. D(H 16,C 4,C 3,H 15) 66.47 0.000061 -0.52 65.95 105. D(H 18,C 5,C 4,H 17) -34.30 0.000104 -3.41 -37.71 106. D(H 18,C 5,C 4,H 16) 82.04 -0.000044 -3.30 78.74 107. D(H 18,C 5,C 4,C 3) -155.19 -0.000040 -3.12 -158.31 108. D(C 6,C 5,C 4,H 17) 87.81 0.000121 -2.91 84.90 109. D(C 6,C 5,C 4,H 16) -155.85 -0.000028 -2.80 -158.65 110. D(C 6,C 5,C 4,C 3) -33.07 -0.000024 -2.63 -35.70 111. D(C 7,C 6,C 5,H 18) 92.08 -0.000146 3.48 95.56 112. D(C 7,C 6,C 5,C 4) -29.64 -0.000057 3.04 -26.60 113. D(H 20,C 6,C 5,H 19) -30.83 -0.000025 3.51 -27.32 114. D(H 20,C 6,C 5,H 18) -147.10 -0.000118 3.37 -143.73 115. D(H 20,C 6,C 5,C 4) 91.18 -0.000029 2.93 94.11 116. D(C 7,C 6,C 5,H 19) -151.65 -0.000053 3.62 -148.03 117. D(C 8,C 7,C 6,H 20) 73.19 0.000249 -0.40 72.79 118. D(C 8,C 7,C 6,C 5) -165.12 0.000218 -0.80 -165.92 119. D(C 2,C 7,C 6,H 21) -170.20 0.000048 -0.42 -170.61 120. D(C 2,C 7,C 6,H 20) -54.17 0.000216 -0.33 -54.50 121. D(C 2,C 7,C 6,C 5) 67.52 0.000185 -0.73 66.79 122. D(C 8,C 7,C 2,H 13) 79.04 0.000349 -2.59 76.45 123. D(C 8,C 7,C 2,C 3) -164.77 -0.000008 -2.42 -167.18 124. D(C 8,C 7,C 2,C 1) -39.68 -0.000081 -2.21 -41.89 125. D(C 6,C 7,C 2,H 13) -152.87 0.000357 -2.65 -155.52 126. D(C 6,C 7,C 2,C 3) -36.68 0.000001 -2.47 -39.15 127. D(C 8,C 7,C 6,H 21) -42.84 0.000081 -0.49 -43.33 128. D(C 6,C 7,C 2,C 1) 88.41 -0.000072 -2.26 86.14 129. D(H 23,C 8,C 7,H 22) 46.88 0.000324 -0.07 46.81 130. D(H 23,C 8,C 7,C 6) 163.60 -0.000103 -0.23 163.37 131. D(H 23,C 8,C 7,C 2) -70.34 0.000140 -0.31 -70.65 132. D(C 9,C 8,C 7,H 22) 168.21 0.000370 -0.18 168.04 133. D(C 9,C 8,C 7,C 6) -75.06 -0.000057 -0.34 -75.41 134. D(C 9,C 8,C 7,C 2) 51.00 0.000186 -0.42 50.58 135. D(H 25,C 9,C 8,H 23) -90.35 -0.000215 1.65 -88.70 136. D(H 25,C 9,C 8,C 7) 148.38 -0.000226 1.81 150.19 137. D(C 0,C 9,C 8,H 24) -154.81 -0.000288 1.60 -153.21 138. D(C 0,C 9,C 8,H 23) 89.67 -0.000135 1.55 91.22 139. D(C 0,C 9,C 8,C 7) -31.60 -0.000146 1.71 -29.89 140. D(H 25,C 9,C 0,H 10) 0.07 0.000093 -0.26 -0.18 141. D(H 25,C 9,C 0,C 1) 178.92 0.000075 -0.03 178.90 142. D(C 8,C 9,C 0,H 10) -179.94 0.000012 -0.16 -180.10 143. D(C 8,C 9,C 0,C 1) -1.09 -0.000006 0.07 -1.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.620 %) Internal coordinates : 0.000 s ( 0.641 %) B/P matrices and projection : 0.002 s (42.903 %) Hessian update/contruction : 0.000 s ( 8.529 %) Making the step : 0.001 s (30.911 %) Converting the step to Cartesian: 0.000 s ( 3.677 %) Storing new data : 0.000 s ( 0.577 %) Checking convergence : 0.000 s ( 0.834 %) Final printing : 0.001 s (11.308 %) Total time : 0.005 s Time for energy+gradient : 7.052 s Time for complete geometry iter : 7.651 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.412053 0.668030 -0.560182 C -1.226254 1.549446 -0.270370 C -0.056248 0.907633 0.534324 C 1.318588 1.326316 -0.070745 C 2.398370 0.262948 0.150429 C 2.026498 -1.044203 -0.586142 C 0.498930 -1.306896 -0.566465 C -0.147030 -0.639526 0.661258 C -1.581197 -1.124792 0.951507 C -2.592198 -0.546326 -0.003822 H -3.167521 1.068200 -1.258953 H -0.853577 1.958438 -1.236444 H -1.593505 2.452356 0.270346 H -0.102437 1.305419 1.570738 H 1.631430 2.308512 0.341104 H 1.198571 1.479432 -1.167091 H 3.389420 0.629607 -0.188364 H 2.504168 0.074939 1.241728 H 2.569297 -1.896472 -0.124979 H 2.377926 -0.986995 -1.638153 H 0.029218 -0.904569 -1.490008 H 0.289515 -2.396715 -0.565148 H 0.467285 -0.940830 1.537659 H -1.856772 -0.838121 1.993632 H -1.615388 -2.234394 0.931363 H -3.495038 -1.131436 -0.247732 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.558120 1.262394 -1.058591 1 C 6.0000 0 12.011 -2.317285 2.928029 -0.510925 2 C 6.0000 0 12.011 -0.106294 1.715178 1.009726 3 C 6.0000 0 12.011 2.491771 2.506374 -0.133689 4 C 6.0000 0 12.011 4.532263 0.496899 0.284270 5 C 6.0000 0 12.011 3.829526 -1.973257 -1.107648 6 C 6.0000 0 12.011 0.942842 -2.469676 -1.070463 7 C 6.0000 0 12.011 -0.277846 -1.208529 1.249596 8 C 6.0000 0 12.011 -2.988029 -2.125549 1.798088 9 C 6.0000 0 12.011 -4.898543 -1.032406 -0.007223 10 H 1.0000 0 1.008 -5.985748 2.018605 -2.379077 11 H 1.0000 0 1.008 -1.613027 3.700912 -2.336541 12 H 1.0000 0 1.008 -3.011288 4.634281 0.510880 13 H 1.0000 0 1.008 -0.193577 2.466884 2.968265 14 H 1.0000 0 1.008 3.082956 4.362456 0.644592 15 H 1.0000 0 1.008 2.264971 2.795722 -2.205483 16 H 1.0000 0 1.008 6.405075 1.189785 -0.355957 17 H 1.0000 0 1.008 4.732192 0.141614 2.346526 18 H 1.0000 0 1.008 4.855267 -3.583813 -0.236175 19 H 1.0000 0 1.008 4.493629 -1.865149 -3.095660 20 H 1.0000 0 1.008 0.055214 -1.709388 -2.815707 21 H 1.0000 0 1.008 0.547105 -4.529136 -1.067975 22 H 1.0000 0 1.008 0.883040 -1.777911 2.905755 23 H 1.0000 0 1.008 -3.508791 -1.583819 3.767418 24 H 1.0000 0 1.008 -3.052640 -4.222394 1.760021 25 H 1.0000 0 1.008 -6.604665 -2.138104 -0.468146 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505657680565 0.00000000 0.00000000 C 2 1 0 1.558322896547 116.71804587 0.00000000 C 3 2 1 1.559352356520 110.54934646 137.74314590 C 4 3 2 1.531535216087 112.28095497 209.13961948 C 5 4 3 1.545790593344 110.40798976 63.53692943 C 6 5 4 1.550115319003 111.98277689 324.30376630 C 7 6 5 1.539464427171 110.49680714 333.40992169 C 8 7 6 1.541610238145 113.83147923 194.09598995 C 1 2 3 1.347830993627 123.58949901 10.07089907 H 1 2 3 1.104150735007 116.64789631 189.17871893 H 2 1 3 1.113311773164 108.15954176 125.11310027 H 2 1 3 1.114671883201 107.94372073 236.50147615 H 3 2 1 1.111089941812 107.63877307 255.01133997 H 4 3 2 1.110044641062 110.00417755 84.69736853 H 4 3 2 1.113473514909 108.90178589 329.04649717 H 5 4 3 1.109684087746 110.86417455 186.22472979 H 5 4 3 1.112417686963 109.03043462 302.17485061 H 6 5 4 1.110704968766 109.47854910 201.69620607 H 6 5 4 1.110631025448 109.37025748 85.77621301 H 7 6 5 1.111498167508 110.15479495 94.11873998 H 7 6 5 1.109757484383 110.63393132 211.06576934 H 8 7 6 1.111866023774 106.21851585 310.68601500 H 9 8 7 1.115412698868 108.95632715 163.36682299 H 9 8 7 1.110311956302 109.86525181 48.31994033 H 10 1 2 1.103162607777 119.73486087 178.88823306 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845280667702 0.00000000 0.00000000 C 2 1 0 2.944803502692 116.71804587 0.00000000 C 3 2 1 2.946748900107 110.54934646 137.74314590 C 4 3 2 2.894182122860 112.28095497 209.13961948 C 5 4 3 2.921120881811 110.40798976 63.53692943 C 6 5 4 2.929293428911 111.98277689 324.30376630 C 7 6 5 2.909166160268 110.49680714 333.40992169 C 8 7 6 2.913221155342 113.83147923 194.09598995 C 1 2 3 2.547031452767 123.58949901 10.07089907 H 1 2 3 2.086542499731 116.64789631 189.17871893 H 2 1 3 2.103854352950 108.15954176 125.11310027 H 2 1 3 2.106424588432 107.94372073 236.50147615 H 3 2 1 2.099655700179 107.63877307 255.01133997 H 4 3 2 2.097680368035 110.00417755 84.69736853 H 4 3 2 2.104160000552 108.90178589 329.04649717 H 5 4 3 2.096999021010 110.86417455 186.22472979 H 5 4 3 2.102164774891 109.03043462 302.17485061 H 6 5 4 2.098928206553 109.47854910 201.69620607 H 6 5 4 2.098788473932 109.37025748 85.77621301 H 7 6 5 2.100427134945 110.15479495 94.11873998 H 7 6 5 2.097137720553 110.63393132 211.06576934 H 8 7 6 2.101122282546 106.21851585 310.68601500 H 9 8 7 2.107824527158 108.95632715 163.36682299 H 9 8 7 2.098185520630 109.86525181 48.31994033 H 10 1 2 2.084675209882 119.73486087 178.88823306 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5555 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13933 la=0 lb=0: 1860 shell pairs la=1 lb=0: 2098 shell pairs la=1 lb=1: 616 shell pairs la=2 lb=0: 589 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.72 MB left = 4085.28 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.256000878921 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.408e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.014 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 ... 110254 Total number of batches ... 1735 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8599752699548162 0.00e+00 7.22e-04 5.05e-03 1.97e-02 0.700 0.2 2 -389.8609408640212450 -9.66e-04 6.49e-04 4.63e-03 1.53e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -389.8616851565309389 -7.44e-04 5.03e-04 3.51e-03 1.11e-02 0.700 0.2 4 -389.8622135568506337 -5.28e-04 1.24e-03 8.45e-03 7.88e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8634503188194458 -1.24e-03 4.67e-05 2.59e-04 1.29e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8634509530821788 -6.34e-07 3.90e-05 2.70e-04 4.58e-05 0.2 7 -389.8634511012934354 -1.48e-07 1.04e-05 7.04e-05 1.47e-05 0.2 8 -389.8634510891200762 1.22e-08 6.98e-06 5.29e-05 3.39e-05 0.3 9 -389.8634511072849591 -1.82e-08 4.59e-06 4.59e-05 1.49e-05 0.2 10 -389.8634511014587360 5.83e-09 3.19e-06 2.86e-05 2.15e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86345111022240 Eh -10608.72384 eV Components: Nuclear Repulsion : 555.25600087892110 Eh 15109.28393 eV Electronic Energy : -945.11945198914350 Eh -25718.00777 eV One Electron Energy: -1626.27442048119678 Eh -44253.17677 eV Two Electron Energy: 681.15496849205329 Eh 18535.16900 eV Virial components: Potential Energy : -774.80799206717415 Eh -21083.59733 eV Kinetic Energy : 384.94454095695181 Eh 10474.87349 eV Virial Ratio : 2.01277823070576 DFT components: N(Alpha) : 37.999981700720 electrons N(Beta) : 37.999981700720 electrons N(Total) : 75.999963401440 electrons E(X) : -57.060198608595 Eh E(C) : -2.516194638622 Eh E(XC) : -59.576393247217 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8262e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8620e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1858e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2878e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1520e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9650e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028111786 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.891562895772 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000577411 0.000221189 -0.000202742 2 C : -0.000288060 0.000539040 -0.000112825 3 C : 0.000017310 0.000332822 0.000185095 4 C : 0.000375970 0.000441375 -0.000023398 5 C : 0.000534329 0.000072063 0.000059317 6 C : 0.000446690 -0.000304716 -0.000192414 7 C : 0.000222695 -0.000507360 -0.000237905 8 C : -0.000025524 -0.000239346 0.000242866 9 C : -0.000346930 -0.000371301 0.000326054 10 C : -0.000590674 -0.000167131 -0.000005399 11 H : -0.000115822 0.000045688 -0.000071609 12 H : -0.000078402 0.000152153 -0.000079606 13 H : -0.000082030 0.000149858 -0.000002641 14 H : 0.000008924 0.000127683 0.000117393 15 H : 0.000101038 0.000135824 0.000021732 16 H : 0.000106134 0.000113288 -0.000044514 17 H : 0.000127775 0.000030126 -0.000005406 18 H : 0.000144275 0.000020100 0.000037616 19 H : 0.000106907 -0.000088648 -0.000030024 20 H : 0.000100754 -0.000069880 -0.000078695 21 H : 0.000059830 -0.000126117 -0.000114516 22 H : 0.000047050 -0.000170862 -0.000060794 23 H : 0.000015131 -0.000084524 0.000106140 24 H : -0.000091334 -0.000082272 0.000119302 25 H : -0.000084643 -0.000118938 0.000067686 26 H : -0.000133982 -0.000050116 -0.000020713 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 ... 0.0018846505 RMS gradient ... 0.0002133946 MAX gradient ... 0.0005906745 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000561404 0.001219651 -0.001559899 2 C : 0.001713236 0.000212736 0.000655348 3 C : -0.001100177 -0.000660831 0.000442895 4 C : 0.001119760 0.000842058 -0.000889812 5 C : 0.000978168 0.000349641 -0.000306651 6 C : 0.000301645 -0.000616590 -0.000389635 7 C : -0.000382668 -0.001725580 -0.000151341 8 C : 0.001163605 0.002446340 0.001171436 9 C : -0.000232378 -0.001820906 0.001441721 10 C : -0.001275605 -0.001616644 0.000624281 11 H : -0.000042646 -0.000170147 -0.000412011 12 H : -0.000835860 0.000690054 0.000299206 13 H : -0.000660723 -0.000108013 0.000007613 14 H : 0.000593305 -0.000069461 -0.000292456 15 H : 0.000040308 -0.000070900 0.000258373 16 H : -0.000258497 -0.000030992 -0.000273960 17 H : 0.000130899 -0.000065869 0.000291203 18 H : -0.000241374 0.000179249 0.000418275 19 H : -0.000071486 -0.000059228 0.000095989 20 H : -0.000231853 0.000368598 -0.000016829 21 H : 0.000608367 0.000483669 -0.000486401 22 H : -0.000309060 0.000164886 0.000327904 23 H : 0.000048177 -0.000829997 -0.000492544 24 H : 0.000184077 0.000501188 -0.000277066 25 H : -0.000426794 0.000303472 0.000000627 26 H : -0.000251020 0.000083615 -0.000486265 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004621754 -0.0000689003 0.0000156350 Norm of the Cartesian gradient ... 0.0064865056 RMS gradient ... 0.0007344521 MAX gradient ... 0.0024463397 ------- TIMINGS ------- Total SCF gradient time .... 1.096 sec Densities .... 0.007 sec ( 0.6%) One electron gradient .... 0.076 sec ( 6.9%) RI-J Coulomb gradient .... 0.248 sec ( 22.6%) XC gradient .... 0.714 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.891562896 Eh Current gradient norm .... 0.006486506 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.824582951 Lowest eigenvalues of augmented Hessian: -0.000624619 0.000927921 0.005673592 0.016140504 0.023691014 Length of the computed step .... 0.686093579 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000557 iter: 5 x= -0.001142 g= 265.943754 f(x)= 0.000006 The output lambda is .... -0.001142 (7 iterations) The final length of the internal step .... 0.466666667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0390246271 Transforming coordinates: Iter 0: RMS(Cart)= 0.0809355842 RMS(Int)= 0.0389714010 Iter 5: RMS(Cart)= 0.0000001720 RMS(Int)= 0.0000001154 done Storing new coordinates .... done The predicted energy change is .... -0.000353951 Previously predicted energy change .... -0.000164180 Actually observed energy change .... -0.000251134 Ratio of predicted to observed change .... 1.529630114 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002511341 0.0000050000 NO RMS gradient 0.0004131435 0.0001000000 NO MAX gradient 0.0018645512 0.0003000000 NO RMS step 0.0390246271 0.0020000000 NO MAX step 0.1109061448 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.65 Max(Dihed) 6.35 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) 1.5057 0.001183 0.0002 1.5059 2. B(C 2,C 1) 1.5583 0.000756 -0.0005 1.5579 3. B(C 3,C 2) 1.5594 0.001542 0.0021 1.5615 4. B(C 4,C 3) 1.5315 0.000540 0.0010 1.5326 5. B(C 5,C 4) 1.5458 0.000884 -0.0002 1.5456 6. B(C 6,C 5) 1.5501 0.000535 0.0007 1.5508 7. B(C 7,C 2) 1.5550 0.000179 -0.0000 1.5550 8. B(C 7,C 6) 1.5395 0.000747 -0.0007 1.5387 9. B(C 8,C 7) 1.5416 0.001865 0.0025 1.5441 10. B(C 9,C 8) 1.5065 0.001281 -0.0003 1.5061 11. B(C 9,C 0) 1.3478 0.001757 0.0008 1.3486 12. B(H 10,C 0) 1.1042 0.000227 0.0002 1.1044 13. B(H 11,C 1) 1.1133 -0.000290 0.0010 1.1143 14. B(H 12,C 1) 1.1147 0.000137 -0.0000 1.1147 15. B(H 13,C 2) 1.1111 -0.000320 0.0001 1.1112 16. B(H 14,C 3) 1.1100 0.000046 -0.0003 1.1098 17. B(H 15,C 3) 1.1135 0.000289 0.0000 1.1135 18. B(H 16,C 4) 1.1097 0.000006 -0.0005 1.1092 19. B(H 17,C 4) 1.1124 0.000357 0.0005 1.1129 20. B(H 18,C 5) 1.1107 0.000047 -0.0000 1.1107 21. B(H 19,C 5) 1.1106 -0.000035 0.0003 1.1109 22. B(H 20,C 6) 1.1115 0.000327 0.0007 1.1122 23. B(H 21,C 6) 1.1098 -0.000105 -0.0002 1.1096 24. B(H 22,C 7) 1.1119 -0.000138 -0.0003 1.1116 25. B(H 23,C 8) 1.1154 -0.000179 -0.0001 1.1153 26. B(H 24,C 8) 1.1103 -0.000287 0.0000 1.1103 27. B(H 25,C 9) 1.1032 0.000269 0.0003 1.1034 28. A(C 1,C 0,H 10) 116.65 0.000252 -0.33 116.32 29. A(C 9,C 0,H 10) 119.76 -0.000002 0.03 119.78 30. A(C 1,C 0,C 9) 123.59 -0.000252 0.30 123.89 31. A(H 11,C 1,H 12) 103.51 -0.000234 -0.29 103.22 32. A(C 2,C 1,H 12) 109.30 0.000424 0.19 109.49 33. A(C 2,C 1,H 11) 110.37 0.000356 0.11 110.48 34. A(C 0,C 1,H 11) 108.16 -0.000491 -0.24 107.92 35. A(C 0,C 1,C 2) 116.72 0.000422 0.14 116.86 36. A(C 0,C 1,H 12) 107.94 -0.000577 0.04 107.99 37. A(C 7,C 2,H 13) 106.12 0.000112 -0.11 106.01 38. A(C 1,C 2,H 13) 107.64 0.000072 -0.18 107.46 39. A(C 3,C 2,H 13) 107.61 -0.000344 0.31 107.92 40. A(C 1,C 2,C 7) 114.09 0.000057 -0.52 113.57 41. A(C 1,C 2,C 3) 110.55 0.000019 0.21 110.76 42. A(C 3,C 2,C 7) 110.50 0.000059 0.30 110.81 43. A(H 14,C 3,H 15) 105.90 0.000134 0.31 106.21 44. A(C 4,C 3,H 15) 108.28 0.000263 -0.16 108.12 45. A(C 2,C 3,H 14) 110.00 0.000106 -0.23 109.77 46. A(C 2,C 3,C 4) 112.28 -0.000325 0.22 112.50 47. A(C 4,C 3,H 14) 111.23 -0.000056 -0.06 111.17 48. A(C 2,C 3,H 15) 108.90 -0.000093 -0.06 108.84 49. A(C 5,C 4,H 16) 110.41 0.000078 0.07 110.48 50. A(C 3,C 4,H 16) 110.86 0.000126 0.06 110.92 51. A(C 3,C 4,C 5) 110.41 0.000042 -0.08 110.33 52. A(H 16,C 4,H 17) 105.69 -0.000071 0.15 105.84 53. A(C 5,C 4,H 17) 110.33 0.000157 -0.13 110.20 54. A(C 3,C 4,H 17) 109.03 -0.000341 -0.09 108.94 55. A(C 4,C 5,C 6) 111.98 0.000245 0.35 112.33 56. A(H 18,C 5,H 19) 106.15 0.000353 -0.12 106.03 57. A(C 6,C 5,H 19) 109.43 -0.000258 0.15 109.58 58. A(C 4,C 5,H 19) 109.37 -0.000158 -0.65 108.72 59. A(C 6,C 5,H 18) 110.26 -0.000197 0.14 110.40 60. A(C 4,C 5,H 18) 109.48 0.000018 0.10 109.58 61. A(H 20,C 6,H 21) 106.06 0.000385 0.02 106.09 62. A(C 5,C 6,H 21) 110.63 0.000459 0.10 110.73 63. A(C 7,C 6,H 20) 109.17 0.000414 0.01 109.18 64. A(C 5,C 6,H 20) 110.15 -0.000469 -0.33 109.82 65. A(C 7,C 6,H 21) 110.22 -0.000513 -0.09 110.13 66. A(C 5,C 6,C 7) 110.50 -0.000254 0.27 110.76 67. A(C 8,C 7,H 22) 106.28 -0.000162 -0.19 106.09 68. A(C 6,C 7,H 22) 106.22 -0.000398 0.08 106.29 69. A(C 2,C 7,H 22) 107.56 0.000458 0.14 107.70 70. A(C 6,C 7,C 8) 113.83 -0.000234 0.05 113.88 71. A(C 2,C 7,C 8) 112.51 0.000042 0.09 112.60 72. A(C 2,C 7,C 6) 109.98 0.000290 -0.15 109.83 73. A(H 23,C 8,H 24) 105.44 0.000063 0.03 105.47 74. A(C 7,C 8,C 9) 112.59 0.000142 0.45 113.03 75. A(C 9,C 8,H 24) 110.58 -0.000418 -0.06 110.52 76. A(C 7,C 8,H 24) 109.87 0.000412 -0.16 109.70 77. A(C 9,C 8,H 23) 109.15 0.000063 -0.15 109.00 78. A(C 7,C 8,H 23) 108.96 -0.000270 -0.15 108.81 79. A(C 0,C 9,C 8) 121.20 -0.000413 0.28 121.48 80. A(C 8,C 9,H 25) 119.06 0.000661 -0.12 118.94 81. A(C 0,C 9,H 25) 119.73 -0.000247 -0.16 119.58 82. D(C 2,C 1,C 0,H 10) -170.82 0.000241 -4.55 -175.37 83. D(H 11,C 1,C 0,H 10) -45.71 0.000625 -4.50 -50.21 84. D(H 11,C 1,C 0,C 9) 135.18 0.000781 -4.84 130.34 85. D(C 2,C 1,C 0,C 9) 10.07 0.000398 -4.89 5.18 86. D(H 12,C 1,C 0,C 9) -113.43 0.000001 -5.28 -118.70 87. D(C 7,C 2,C 1,H 12) 135.28 -0.000451 6.18 141.46 88. D(C 3,C 2,C 1,C 0) 137.74 -0.000200 6.04 143.79 89. D(C 3,C 2,C 1,H 11) 13.75 -0.000165 6.16 19.92 90. D(C 7,C 2,C 1,H 11) -111.51 -0.000304 5.99 -105.52 91. D(C 3,C 2,C 1,H 12) -99.46 -0.000312 6.35 -93.10 92. D(C 7,C 2,C 1,C 0) 12.48 -0.000339 5.87 18.35 93. D(H 14,C 3,C 2,C 1) 84.70 -0.000032 4.15 88.84 94. D(C 4,C 3,C 2,C 7) -23.59 -0.000126 3.76 -19.83 95. D(C 4,C 3,C 2,C 1) -150.86 -0.000260 4.04 -146.82 96. D(C 4,C 3,C 2,H 13) 91.85 -0.000156 3.95 95.80 97. D(H 14,C 3,C 2,H 13) -32.59 0.000072 4.06 -28.53 98. D(H 14,C 3,C 2,C 7) -148.04 0.000102 3.87 -144.17 99. D(H 16,C 4,C 3,H 14) -50.01 -0.000066 -1.35 -51.37 100. D(C 5,C 4,C 3,H 15) -56.73 0.000006 -1.19 -57.92 101. D(H 16,C 4,C 3,C 2) -173.78 0.000078 -1.15 -174.92 102. D(C 5,C 4,C 3,H 14) -172.70 -0.000280 -1.43 -174.13 103. D(C 5,C 4,C 3,C 2) 63.54 -0.000137 -1.23 62.31 104. D(H 16,C 4,C 3,H 15) 65.96 0.000221 -1.11 64.85 105. D(H 18,C 5,C 4,H 17) -37.72 -0.000175 -3.53 -41.24 106. D(H 18,C 5,C 4,H 16) 78.74 -0.000121 -3.38 75.37 107. D(H 18,C 5,C 4,C 3) -158.30 0.000121 -3.31 -161.61 108. D(C 6,C 5,C 4,H 17) 84.89 -0.000247 -3.04 81.86 109. D(C 6,C 5,C 4,H 16) -158.65 -0.000193 -2.89 -161.53 110. D(C 6,C 5,C 4,C 3) -35.70 0.000049 -2.82 -38.51 111. D(C 7,C 6,C 5,H 18) 95.57 0.000010 3.98 99.55 112. D(C 7,C 6,C 5,C 4) -26.59 -0.000043 3.51 -23.08 113. D(H 20,C 6,C 5,H 19) -27.32 0.000219 3.97 -23.35 114. D(H 20,C 6,C 5,H 18) -143.72 0.000056 3.95 -139.77 115. D(H 20,C 6,C 5,C 4) 94.12 0.000003 3.48 97.60 116. D(C 7,C 6,C 5,H 19) -148.03 0.000172 4.00 -144.03 117. D(C 8,C 7,C 6,H 20) 72.80 0.000563 -0.65 72.16 118. D(C 8,C 7,C 6,C 5) -165.90 0.000089 -0.88 -166.78 119. D(C 2,C 7,C 6,H 21) -170.62 0.000036 -0.67 -171.28 120. D(C 2,C 7,C 6,H 20) -54.50 0.000450 -0.68 -55.18 121. D(C 2,C 7,C 6,C 5) 66.80 -0.000024 -0.92 65.88 122. D(C 8,C 7,C 2,H 13) 76.45 0.000410 -3.48 72.97 123. D(C 8,C 7,C 2,C 3) -167.17 0.000096 -3.02 -170.20 124. D(C 8,C 7,C 2,C 1) -41.89 0.000214 -2.89 -44.78 125. D(C 6,C 7,C 2,H 13) -155.52 0.000365 -3.46 -158.98 126. D(C 6,C 7,C 2,C 3) -39.14 0.000052 -3.00 -42.15 127. D(C 8,C 7,C 6,H 21) -43.32 0.000149 -0.63 -43.95 128. D(C 6,C 7,C 2,C 1) 86.14 0.000170 -2.87 83.27 129. D(H 23,C 8,C 7,H 22) 46.81 0.000622 -1.31 45.50 130. D(H 23,C 8,C 7,C 6) 163.37 -0.000095 -1.32 162.04 131. D(H 23,C 8,C 7,C 2) -70.66 0.000144 -1.41 -72.07 132. D(C 9,C 8,C 7,H 22) 168.04 0.000608 -1.30 166.74 133. D(C 9,C 8,C 7,C 6) -75.40 -0.000110 -1.31 -76.71 134. D(C 9,C 8,C 7,C 2) 50.57 0.000130 -1.39 49.18 135. D(H 25,C 9,C 8,H 23) -88.71 -0.000251 3.32 -85.38 136. D(H 25,C 9,C 8,C 7) 150.17 -0.000046 3.31 153.48 137. D(C 0,C 9,C 8,H 24) -153.22 -0.000305 2.86 -150.37 138. D(C 0,C 9,C 8,H 23) 91.22 -0.000182 2.93 94.15 139. D(C 0,C 9,C 8,C 7) -29.90 0.000023 2.92 -26.98 140. D(H 25,C 9,C 0,H 10) -0.19 0.000130 -0.43 -0.62 141. D(H 25,C 9,C 0,C 1) 178.89 -0.000030 -0.08 178.81 142. D(C 8,C 9,C 0,H 10) 179.88 0.000060 -0.03 179.85 143. D(C 8,C 9,C 0,C 1) -1.04 -0.000099 0.32 -0.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.534 %) Internal coordinates : 0.000 s ( 0.617 %) B/P matrices and projection : 0.002 s (31.474 %) Hessian update/contruction : 0.001 s (11.565 %) Making the step : 0.003 s (42.669 %) Converting the step to Cartesian: 0.000 s ( 3.782 %) Storing new data : 0.000 s ( 0.644 %) Checking convergence : 0.000 s ( 0.959 %) Final printing : 0.001 s ( 7.756 %) Total time : 0.007 s Time for energy+gradient : 7.125 s Time for complete geometry iter : 7.807 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.425321 0.660506 -0.550166 C -1.206452 1.518828 -0.337540 C -0.061817 0.907968 0.524173 C 1.335796 1.340509 -0.021144 C 2.400437 0.255143 0.173115 C 2.018779 -1.018073 -0.616223 C 0.495341 -1.305103 -0.569103 C -0.146302 -0.638191 0.660116 C -1.578790 -1.128908 0.963319 C -2.611205 -0.538774 0.038518 H -3.198896 1.066330 -1.225860 H -0.822425 1.823824 -1.338164 H -1.537467 2.483185 0.112914 H -0.167249 1.312511 1.553732 H 1.645065 2.295285 0.452520 H 1.248146 1.548557 -1.111525 H 3.400252 0.620381 -0.138842 H 2.486683 0.023368 1.258227 H 2.588866 -1.885802 -0.221634 H 2.341611 -0.893438 -1.671851 H 0.009747 -0.916742 -1.491210 H 0.301016 -2.397443 -0.556162 H 0.472570 -0.935275 1.534376 H -1.836335 -0.859542 2.014523 H -1.610703 -2.238131 0.925475 H -3.541350 -1.100974 -0.152094 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.583192 1.248176 -1.039663 1 C 6.0000 0 12.011 -2.279865 2.870168 -0.637857 2 C 6.0000 0 12.011 -0.116818 1.715812 0.990543 3 C 6.0000 0 12.011 2.524289 2.533195 -0.039956 4 C 6.0000 0 12.011 4.536169 0.482150 0.327140 5 C 6.0000 0 12.011 3.814940 -1.923880 -1.164493 6 C 6.0000 0 12.011 0.936059 -2.466287 -1.075449 7 C 6.0000 0 12.011 -0.276471 -1.206007 1.247438 8 C 6.0000 0 12.011 -2.983481 -2.133327 1.820410 9 C 6.0000 0 12.011 -4.934462 -1.018136 0.072788 10 H 1.0000 0 1.008 -6.045036 2.015072 -2.316540 11 H 1.0000 0 1.008 -1.554157 3.446528 -2.528764 12 H 1.0000 0 1.008 -2.905391 4.692539 0.213376 13 H 1.0000 0 1.008 -0.316054 2.480287 2.936128 14 H 1.0000 0 1.008 3.108722 4.337461 0.855139 15 H 1.0000 0 1.008 2.358654 2.926348 -2.100477 16 H 1.0000 0 1.008 6.425544 1.172351 -0.262374 17 H 1.0000 0 1.008 4.699150 0.044159 2.377704 18 H 1.0000 0 1.008 4.892248 -3.563648 -0.418828 19 H 1.0000 0 1.008 4.425003 -1.688352 -3.159341 20 H 1.0000 0 1.008 0.018419 -1.732392 -2.817979 21 H 1.0000 0 1.008 0.568837 -4.530510 -1.050993 22 H 1.0000 0 1.008 0.893028 -1.767414 2.899551 23 H 1.0000 0 1.008 -3.470171 -1.624299 3.806897 24 H 1.0000 0 1.008 -3.043787 -4.229454 1.748895 25 H 1.0000 0 1.008 -6.692181 -2.080539 -0.287417 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505843899536 0.00000000 0.00000000 C 2 1 0 1.557525804217 116.70656998 0.00000000 C 3 2 1 1.561340735794 110.85220890 143.74233768 C 4 3 2 1.532715324809 112.41613071 213.23471368 C 5 4 3 1.545896640207 110.30529423 62.28926154 C 6 5 4 1.550957759501 112.29735547 321.49531436 C 7 6 5 1.538654180835 110.71214364 336.91580896 C 8 7 6 1.544265845835 113.95096774 193.16653165 C 1 2 3 1.348842448668 123.82882001 5.14576795 H 1 2 3 1.104388316792 116.35324963 184.61517250 H 2 1 3 1.114338573007 107.94860645 125.15841561 H 2 1 3 1.114658293957 108.04876593 236.14149559 H 3 2 1 1.111199295615 107.46343427 261.45141651 H 4 3 2 1.109775810909 109.79917760 88.88850910 H 4 3 2 1.113506738699 108.86306471 333.00697795 H 5 4 3 1.109209500480 110.93370982 185.05852243 H 5 4 3 1.112935461766 108.95794273 301.18709770 H 6 5 4 1.110698793916 109.59237927 198.39540391 H 6 5 4 1.110902745827 108.72630314 82.92248959 H 7 6 5 1.112163221039 109.81967401 97.58526936 H 7 6 5 1.109565500220 110.76749488 214.42816191 H 8 7 6 1.111572606286 106.27912977 309.62789082 H 9 8 7 1.115310470337 108.81499993 162.06571524 H 9 8 7 1.110326680124 109.71978034 47.13583442 H 10 1 2 1.103436011645 119.58934953 178.82013771 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845632570560 0.00000000 0.00000000 C 2 1 0 2.943297216486 116.70656998 0.00000000 C 3 2 1 2.950506392386 110.85220890 143.74233768 C 4 3 2 2.896412205154 112.41613071 213.23471368 C 5 4 3 2.921321281340 110.30529423 62.28926154 C 6 5 4 2.930885410737 112.29735547 321.49531436 C 7 6 5 2.907635016591 110.71214364 336.91580896 C 8 7 6 2.918239526596 113.95096774 193.16653165 C 1 2 3 2.548942825791 123.82882001 5.14576795 H 1 2 3 2.086991464238 116.35324963 184.61517250 H 2 1 3 2.105794723449 107.94860645 125.15841561 H 2 1 3 2.106398908482 108.04876593 236.14149559 H 3 2 1 2.099862348919 107.46343427 261.45141651 H 4 3 2 2.097172352668 109.79917760 88.88850910 H 4 3 2 2.104222784417 108.86306471 333.00697795 H 5 4 3 2.096102181050 110.93370982 185.05852243 H 5 4 3 2.103143227466 108.95794273 301.18709770 H 6 5 4 2.098916537778 109.59237927 198.39540391 H 6 5 4 2.099301951034 108.72630314 82.92248959 H 7 6 5 2.101683903984 109.81967401 97.58526936 H 7 6 5 2.096774923064 110.76749488 214.42816191 H 8 7 6 2.100567803849 106.27912977 309.62789082 H 9 8 7 2.107631343232 108.81499993 162.06571524 H 9 8 7 2.098213344621 109.71978034 47.13583442 H 10 1 2 2.085191868315 119.58934953 178.82013771 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5555 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13942 la=0 lb=0: 1861 shell pairs la=1 lb=0: 2097 shell pairs la=1 lb=1: 617 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.73 MB left = 4085.27 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.969845381125 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.487e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110294 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4242 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8574452286069345 0.00e+00 9.55e-04 8.06e-03 2.95e-02 0.700 0.2 2 -389.8592477548266970 -1.80e-03 8.69e-04 7.38e-03 2.28e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8606421583336896 -1.39e-03 6.77e-04 5.60e-03 1.66e-02 0.700 0.2 4 -389.8616334889778727 -9.91e-04 1.67e-03 1.35e-02 1.18e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8639551623659827 -2.32e-03 6.76e-05 4.06e-04 1.95e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8639566259763569 -1.46e-06 5.97e-05 4.42e-04 8.75e-05 0.2 7 -389.8639569961485449 -3.70e-07 1.40e-05 1.10e-04 2.36e-05 0.2 8 -389.8639569696695162 2.65e-08 8.92e-06 8.40e-05 5.88e-05 0.2 9 -389.8639570089953850 -3.93e-08 6.44e-06 5.27e-05 1.86e-05 0.2 10 -389.8639570032429447 5.75e-09 4.22e-06 3.20e-05 2.41e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86395701265212 Eh -10608.73761 eV Components: Nuclear Repulsion : 554.96984538112531 Eh 15101.49724 eV Electronic Energy : -944.83380239377743 Eh -25710.23485 eV One Electron Energy: -1625.70241754033486 Eh -44237.61178 eV Two Electron Energy: 680.86861514655743 Eh 18527.37693 eV Virial components: Potential Energy : -774.79196949250093 Eh -21083.16134 eV Kinetic Energy : 384.92801247984880 Eh 10474.42373 eV Virial Ratio : 2.01282303280815 DFT components: N(Alpha) : 37.999962405269 electrons N(Beta) : 37.999962405269 electrons N(Total) : 75.999924810538 electrons E(X) : -57.056835649831 Eh E(C) : -2.515900904773 Eh E(XC) : -59.572736554604 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7524e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1983e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2242e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9491e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4052e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2239e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028093822 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.892050834478 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000573735 0.000221068 -0.000201710 2 C : -0.000287545 0.000533300 -0.000140050 3 C : 0.000014914 0.000332857 0.000181026 4 C : 0.000374933 0.000443547 -0.000003612 5 C : 0.000535507 0.000067855 0.000067258 6 C : 0.000448755 -0.000301982 -0.000202406 7 C : 0.000220960 -0.000510229 -0.000239277 8 C : -0.000026173 -0.000238745 0.000243104 9 C : -0.000343150 -0.000370494 0.000329773 10 C : -0.000590544 -0.000162863 0.000008128 11 H : -0.000115570 0.000045473 -0.000068926 12 H : -0.000082496 0.000150973 -0.000089391 13 H : -0.000081066 0.000149194 -0.000011370 14 H : 0.000005483 0.000127615 0.000114857 15 H : 0.000100939 0.000135473 0.000029520 16 H : 0.000105176 0.000116414 -0.000038661 17 H : 0.000127840 0.000029307 -0.000003161 18 H : 0.000144554 0.000018470 0.000038696 19 H : 0.000105805 -0.000087633 -0.000033832 20 H : 0.000103001 -0.000068545 -0.000081858 21 H : 0.000057613 -0.000127098 -0.000115385 22 H : 0.000046701 -0.000171227 -0.000061007 23 H : 0.000015131 -0.000083753 0.000105483 24 H : -0.000090394 -0.000081675 0.000120880 25 H : -0.000083735 -0.000118926 0.000067708 26 H : -0.000132906 -0.000048376 -0.000015785 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 ... 0.0018851603 RMS gradient ... 0.0002134524 MAX gradient ... 0.0005905440 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000619687 0.001546941 -0.002331474 2 C : 0.001239168 0.000406625 0.001121229 3 C : 0.000517937 -0.000129779 0.000172222 4 C : 0.001518016 0.000986860 -0.000949163 5 C : 0.002819805 0.001195293 -0.001255856 6 C : -0.001294913 -0.001222953 -0.000326751 7 C : -0.000011133 -0.002180430 0.000907137 8 C : 0.001887921 0.002459951 0.001431049 9 C : -0.001345530 -0.002844034 0.001566614 10 C : -0.001712515 -0.002745408 0.001187869 11 H : 0.000053733 0.000103712 -0.000536266 12 H : -0.001184416 0.001242241 0.000237846 13 H : -0.000969770 0.000013549 -0.000321978 14 H : 0.000480059 -0.000203730 -0.000282012 15 H : -0.000402242 -0.000165022 0.000675734 16 H : -0.000264981 -0.000407368 -0.000511833 17 H : -0.000007407 -0.000103900 0.000463118 18 H : -0.000653841 0.000032031 0.000782896 19 H : -0.000091184 -0.000266277 -0.000188123 20 H : 0.000049792 0.000854932 0.000095449 21 H : 0.000902137 0.000730764 -0.000944113 22 H : -0.000434796 0.000224133 0.000385144 23 H : 0.000025022 -0.000951787 -0.000560394 24 H : 0.000302180 0.000735706 -0.000334009 25 H : -0.000302611 0.000448908 -0.000057826 26 H : -0.000500744 0.000239044 -0.000426508 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002181955 0.0003705220 0.0000100154 Norm of the Cartesian gradient ... 0.0092044161 RMS gradient ... 0.0010421949 MAX gradient ... 0.0028440344 ------- TIMINGS ------- Total SCF gradient time .... 1.498 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.061 sec ( 4.1%) RI-J Coulomb gradient .... 0.283 sec ( 18.9%) XC gradient .... 1.113 sec ( 74.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.892050834 Eh Current gradient norm .... 0.009204416 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.820390432 Lowest eigenvalues of augmented Hessian: -0.000767832 0.001013395 0.005664221 0.016141717 0.023691156 Length of the computed step .... 0.696989795 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000557 iter: 5 x= -0.002332 g= 70.502040 f(x)= 0.003589 The output lambda is .... -0.002334 (8 iterations) The final length of the internal step .... 0.311111111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0260164181 Transforming coordinates: Iter 0: RMS(Cart)= 0.0537718817 RMS(Int)= 0.0259770645 Iter 5: RMS(Cart)= 0.0000000182 RMS(Int)= 0.0000000124 done Storing new coordinates .... done The predicted energy change is .... -0.000328261 Previously predicted energy change .... -0.000353951 Actually observed energy change .... -0.000487939 Ratio of predicted to observed change .... 1.378548669 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004879387 0.0000050000 NO RMS gradient 0.0006389951 0.0001000000 NO MAX gradient 0.0032303364 0.0003000000 NO RMS step 0.0260164181 0.0020000000 NO MAX step 0.0754944674 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.30 Max(Dihed) 4.33 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) 1.5058 0.001602 -0.0002 1.5056 2. B(C 2,C 1) 1.5575 0.002087 -0.0015 1.5561 3. B(C 3,C 2) 1.5613 0.001784 0.0011 1.5624 4. B(C 4,C 3) 1.5327 0.000775 0.0004 1.5331 5. B(C 5,C 4) 1.5459 0.001444 -0.0007 1.5452 6. B(C 6,C 5) 1.5510 0.000156 0.0007 1.5516 7. B(C 7,C 2) 1.5544 0.000911 -0.0003 1.5541 8. B(C 7,C 6) 1.5387 0.000500 -0.0001 1.5385 9. B(C 8,C 7) 1.5443 0.003230 0.0003 1.5445 10. B(C 9,C 8) 1.5065 0.001531 -0.0006 1.5058 11. B(C 9,C 0) 1.3488 0.002919 -0.0001 1.3487 12. B(H 10,C 0) 1.1044 0.000330 0.0001 1.1044 13. B(H 11,C 1) 1.1143 -0.000282 0.0007 1.1150 14. B(H 12,C 1) 1.1147 0.000170 -0.0000 1.1146 15. B(H 13,C 2) 1.1112 -0.000380 0.0001 1.1113 16. B(H 14,C 3) 1.1098 0.000036 -0.0001 1.1096 17. B(H 15,C 3) 1.1135 0.000442 -0.0001 1.1134 18. B(H 16,C 4) 1.1092 -0.000173 -0.0001 1.1091 19. B(H 17,C 4) 1.1129 0.000710 -0.0000 1.1129 20. B(H 18,C 5) 1.1107 0.000095 -0.0001 1.1106 21. B(H 19,C 5) 1.1109 0.000018 0.0001 1.1110 22. B(H 20,C 6) 1.1122 0.000645 0.0001 1.1123 23. B(H 21,C 6) 1.1096 -0.000141 -0.0001 1.1095 24. B(H 22,C 7) 1.1116 -0.000174 -0.0001 1.1115 25. B(H 23,C 8) 1.1153 -0.000211 -0.0000 1.1153 26. B(H 24,C 8) 1.1103 -0.000436 0.0002 1.1105 27. B(H 25,C 9) 1.1034 0.000375 0.0001 1.1035 28. A(C 1,C 0,H 10) 116.35 -0.000184 -0.16 116.19 29. A(C 9,C 0,H 10) 119.82 0.000223 -0.01 119.80 30. A(C 1,C 0,C 9) 123.83 -0.000042 0.17 124.00 31. A(H 11,C 1,H 12) 103.20 -0.000575 -0.08 103.12 32. A(C 2,C 1,H 12) 109.51 0.000817 0.06 109.57 33. A(C 2,C 1,H 11) 110.54 0.000593 0.00 110.54 34. A(C 0,C 1,H 11) 107.95 -0.000791 -0.12 107.83 35. A(C 0,C 1,C 2) 116.71 0.000641 0.06 116.77 36. A(C 0,C 1,H 12) 108.05 -0.000876 0.07 108.12 37. A(C 7,C 2,H 13) 106.02 0.000040 -0.01 106.01 38. A(C 1,C 2,H 13) 107.46 -0.000148 -0.05 107.42 39. A(C 3,C 2,H 13) 107.92 -0.000221 0.20 108.12 40. A(C 1,C 2,C 7) 113.49 -0.000257 -0.30 113.19 41. A(C 1,C 2,C 3) 110.85 0.000472 -0.00 110.85 42. A(C 3,C 2,C 7) 110.78 0.000078 0.17 110.95 43. A(H 14,C 3,H 15) 106.21 0.000634 0.08 106.29 44. A(C 4,C 3,H 15) 108.13 -0.000163 -0.06 108.07 45. A(C 2,C 3,H 14) 109.80 -0.000257 -0.06 109.74 46. A(C 2,C 3,C 4) 112.42 -0.000070 0.17 112.58 47. A(C 4,C 3,H 14) 111.20 0.000045 -0.07 111.12 48. A(C 2,C 3,H 15) 108.86 -0.000150 -0.05 108.82 49. A(C 5,C 4,H 16) 110.50 0.000468 -0.04 110.46 50. A(C 3,C 4,H 16) 110.93 0.000340 -0.04 110.89 51. A(C 3,C 4,C 5) 110.31 -0.000490 0.05 110.35 52. A(H 16,C 4,H 17) 105.84 0.000094 0.03 105.87 53. A(C 5,C 4,H 17) 110.21 -0.000077 -0.03 110.17 54. A(C 3,C 4,H 17) 108.96 -0.000321 0.00 108.96 55. A(C 4,C 5,C 6) 112.30 0.000670 0.18 112.48 56. A(H 18,C 5,H 19) 106.03 0.000309 -0.07 105.95 57. A(C 6,C 5,H 19) 109.58 0.000162 0.08 109.66 58. A(C 4,C 5,H 19) 108.73 -0.000801 -0.26 108.47 59. A(C 6,C 5,H 18) 110.41 -0.000518 0.07 110.48 60. A(C 4,C 5,H 18) 109.59 0.000150 -0.02 109.57 61. A(H 20,C 6,H 21) 106.08 0.000519 -0.00 106.08 62. A(C 5,C 6,H 21) 110.77 0.000558 0.01 110.78 63. A(C 7,C 6,H 20) 109.20 0.000557 -0.01 109.19 64. A(C 5,C 6,H 20) 109.82 -0.000895 -0.08 109.74 65. A(C 7,C 6,H 21) 110.14 -0.000648 -0.06 110.08 66. A(C 5,C 6,C 7) 110.71 -0.000070 0.13 110.84 67. A(C 8,C 7,H 22) 106.09 -0.000208 -0.12 105.97 68. A(C 6,C 7,H 22) 106.28 -0.000400 0.06 106.34 69. A(C 2,C 7,H 22) 107.72 0.000533 0.06 107.78 70. A(C 6,C 7,C 8) 113.95 -0.000197 0.04 113.99 71. A(C 2,C 7,C 8) 112.56 0.000232 0.02 112.58 72. A(C 2,C 7,C 6) 109.79 0.000040 -0.05 109.74 73. A(H 23,C 8,H 24) 105.47 0.000176 -0.03 105.44 74. A(C 7,C 8,C 9) 113.00 0.000399 0.27 113.27 75. A(C 9,C 8,H 24) 110.53 -0.000361 -0.06 110.47 76. A(C 7,C 8,H 24) 109.72 0.000282 -0.10 109.62 77. A(C 9,C 8,H 23) 109.01 0.000048 -0.08 108.93 78. A(C 7,C 8,H 23) 108.81 -0.000569 -0.03 108.78 79. A(C 0,C 9,C 8) 121.45 -0.000708 0.22 121.67 80. A(C 8,C 9,H 25) 118.96 0.000976 -0.12 118.83 81. A(C 0,C 9,H 25) 119.59 -0.000268 -0.09 119.50 82. D(C 2,C 1,C 0,H 10) -175.38 0.000222 -3.07 -178.46 83. D(H 11,C 1,C 0,H 10) -50.23 0.000834 -3.12 -53.35 84. D(H 11,C 1,C 0,C 9) 130.30 0.001150 -3.48 126.83 85. D(C 2,C 1,C 0,C 9) 5.15 0.000537 -3.43 1.72 86. D(H 12,C 1,C 0,C 9) -118.71 -0.000301 -3.61 -122.32 87. D(C 7,C 2,C 1,H 12) 141.44 -0.000619 4.33 145.76 88. D(C 3,C 2,C 1,C 0) 143.74 -0.000314 4.11 147.86 89. D(C 3,C 2,C 1,H 11) 19.90 -0.000244 4.23 24.13 90. D(C 7,C 2,C 1,H 11) -105.51 -0.000530 4.25 -101.26 91. D(C 3,C 2,C 1,H 12) -93.15 -0.000333 4.31 -88.84 92. D(C 7,C 2,C 1,C 0) 18.33 -0.000600 4.13 22.46 93. D(H 14,C 3,C 2,C 1) 88.89 -0.000134 2.80 91.69 94. D(C 4,C 3,C 2,C 7) -19.85 -0.000236 2.50 -17.34 95. D(C 4,C 3,C 2,C 1) -146.77 -0.000318 2.76 -144.01 96. D(C 4,C 3,C 2,H 13) 95.80 -0.000272 2.68 98.49 97. D(H 14,C 3,C 2,H 13) -28.54 -0.000089 2.72 -25.82 98. D(H 14,C 3,C 2,C 7) -144.19 -0.000052 2.54 -141.65 99. D(H 16,C 4,C 3,H 14) -51.37 -0.000261 -0.95 -52.32 100. D(C 5,C 4,C 3,H 15) -57.91 -0.000056 -0.89 -58.80 101. D(H 16,C 4,C 3,C 2) -174.94 0.000093 -0.92 -175.86 102. D(C 5,C 4,C 3,H 14) -174.14 -0.000750 -0.91 -175.05 103. D(C 5,C 4,C 3,C 2) 62.29 -0.000396 -0.87 61.42 104. D(H 16,C 4,C 3,H 15) 64.86 0.000433 -0.94 63.92 105. D(H 18,C 5,C 4,H 17) -41.25 -0.000515 -1.86 -43.11 106. D(H 18,C 5,C 4,H 16) 75.37 -0.000166 -1.87 73.50 107. D(H 18,C 5,C 4,C 3) -161.60 0.000249 -1.92 -163.53 108. D(C 6,C 5,C 4,H 17) 81.85 -0.000608 -1.64 80.20 109. D(C 6,C 5,C 4,H 16) -161.53 -0.000259 -1.65 -163.18 110. D(C 6,C 5,C 4,C 3) -38.50 0.000156 -1.71 -40.21 111. D(C 7,C 6,C 5,H 18) 99.55 0.000182 2.38 101.94 112. D(C 7,C 6,C 5,C 4) -23.08 -0.000108 2.21 -20.87 113. D(H 20,C 6,C 5,H 19) -23.35 0.000418 2.39 -20.97 114. D(H 20,C 6,C 5,H 18) -139.78 0.000248 2.39 -137.39 115. D(H 20,C 6,C 5,C 4) 97.59 -0.000042 2.22 99.81 116. D(C 7,C 6,C 5,H 19) -144.02 0.000353 2.38 -141.64 117. D(C 8,C 7,C 6,H 20) 72.13 0.000869 -0.50 71.64 118. D(C 8,C 7,C 6,C 5) -166.83 0.000074 -0.52 -167.36 119. D(C 2,C 7,C 6,H 21) -171.28 0.000097 -0.47 -171.76 120. D(C 2,C 7,C 6,H 20) -55.17 0.000678 -0.51 -55.68 121. D(C 2,C 7,C 6,C 5) 65.86 -0.000117 -0.54 65.32 122. D(C 8,C 7,C 2,H 13) 72.96 0.000358 -2.32 70.64 123. D(C 8,C 7,C 2,C 3) -170.21 0.000159 -2.01 -172.22 124. D(C 8,C 7,C 2,C 1) -44.76 0.000654 -2.11 -46.88 125. D(C 6,C 7,C 2,H 13) -158.96 0.000308 -2.29 -161.25 126. D(C 6,C 7,C 2,C 3) -42.14 0.000109 -1.98 -44.11 127. D(C 8,C 7,C 6,H 21) -43.98 0.000288 -0.45 -44.44 128. D(C 6,C 7,C 2,C 1) 83.31 0.000605 -2.08 81.23 129. D(H 23,C 8,C 7,H 22) 45.49 0.000750 -0.95 44.54 130. D(H 23,C 8,C 7,C 6) 162.07 0.000020 -0.94 161.13 131. D(H 23,C 8,C 7,C 2) -72.08 0.000107 -0.95 -73.03 132. D(C 9,C 8,C 7,H 22) 166.72 0.000674 -0.87 165.85 133. D(C 9,C 8,C 7,C 6) -76.71 -0.000057 -0.86 -77.56 134. D(C 9,C 8,C 7,C 2) 49.15 0.000031 -0.87 48.28 135. D(H 25,C 9,C 8,H 23) -85.39 -0.000245 2.16 -83.22 136. D(H 25,C 9,C 8,C 7) 153.49 0.000180 2.07 155.56 137. D(C 0,C 9,C 8,H 24) -150.35 -0.000232 1.91 -148.45 138. D(C 0,C 9,C 8,H 23) 94.16 -0.000271 2.02 96.18 139. D(C 0,C 9,C 8,C 7) -26.96 0.000155 1.93 -25.03 140. D(H 25,C 9,C 0,H 10) -0.63 0.000142 -0.23 -0.87 141. D(H 25,C 9,C 0,C 1) 178.82 -0.000186 0.13 178.95 142. D(C 8,C 9,C 0,H 10) 179.82 0.000162 -0.09 179.73 143. D(C 8,C 9,C 0,C 1) -0.72 -0.000166 0.27 -0.45 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.384 %) Internal coordinates : 0.000 s ( 0.467 %) B/P matrices and projection : 0.002 s (32.638 %) Hessian update/contruction : 0.000 s ( 5.643 %) Making the step : 0.003 s (46.511 %) Converting the step to Cartesian: 0.000 s ( 2.905 %) Storing new data : 0.000 s ( 0.501 %) Checking convergence : 0.000 s ( 0.785 %) Final printing : 0.001 s (10.167 %) Total time : 0.006 s Time for energy+gradient : 6.836 s Time for complete geometry iter : 7.369 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.431692 0.657842 -0.542677 C -1.191146 1.495675 -0.381460 C -0.067012 0.907138 0.518359 C 1.343423 1.349300 0.012879 C 2.399076 0.250905 0.186937 C 2.013034 -0.999546 -0.635392 C 0.492563 -1.303453 -0.572357 C -0.146234 -0.637602 0.658604 C -1.576483 -1.130435 0.970956 C -2.621527 -0.530677 0.066945 H -3.215733 1.068232 -1.203480 H -0.799145 1.726052 -1.399557 H -1.494190 2.496330 0.004858 H -0.211310 1.316032 1.541628 H 1.649990 2.284334 0.525718 H 1.276223 1.595341 -1.070872 H 3.403089 0.616230 -0.110762 H 2.477351 -0.008374 1.266382 H 2.599476 -1.873897 -0.281730 H 2.317640 -0.834342 -1.690994 H -0.004376 -0.924976 -1.492656 H 0.309329 -2.397519 -0.552333 H 0.476055 -0.932125 1.531159 H -1.822041 -0.874216 2.028270 H -1.608785 -2.239341 0.920286 H -3.567577 -1.076905 -0.089221 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.595233 1.243141 -1.025511 1 C 6.0000 0 12.011 -2.250941 2.826416 -0.720855 2 C 6.0000 0 12.011 -0.126633 1.714242 0.979557 3 C 6.0000 0 12.011 2.538702 2.549807 0.024338 4 C 6.0000 0 12.011 4.533597 0.474142 0.353260 5 C 6.0000 0 12.011 3.804084 -1.888869 -1.200717 6 C 6.0000 0 12.011 0.930809 -2.463169 -1.081599 7 C 6.0000 0 12.011 -0.276343 -1.204894 1.244581 8 C 6.0000 0 12.011 -2.979121 -2.136213 1.834840 9 C 6.0000 0 12.011 -4.953968 -1.002835 0.126508 10 H 1.0000 0 1.008 -6.076855 2.018666 -2.274248 11 H 1.0000 0 1.008 -1.510165 3.261765 -2.644779 12 H 1.0000 0 1.008 -2.823610 4.717379 0.009180 13 H 1.0000 0 1.008 -0.399318 2.486941 2.913254 14 H 1.0000 0 1.008 3.118030 4.316765 0.993463 15 H 1.0000 0 1.008 2.411712 3.014757 -2.023654 16 H 1.0000 0 1.008 6.430907 1.164505 -0.209310 17 H 1.0000 0 1.008 4.681515 -0.015824 2.393115 18 H 1.0000 0 1.008 4.912298 -3.541153 -0.532392 19 H 1.0000 0 1.008 4.379704 -1.576678 -3.195516 20 H 1.0000 0 1.008 -0.008270 -1.747951 -2.820711 21 H 1.0000 0 1.008 0.584547 -4.530654 -1.043759 22 H 1.0000 0 1.008 0.899614 -1.761462 2.893472 23 H 1.0000 0 1.008 -3.443159 -1.652029 3.832875 24 H 1.0000 0 1.008 -3.040163 -4.231741 1.739089 25 H 1.0000 0 1.008 -6.741743 -2.035055 -0.168604 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505625899106 0.00000000 0.00000000 C 2 1 0 1.555548251614 116.54054683 0.00000000 C 3 2 1 1.562159938789 110.99014982 147.79087964 C 4 3 2 1.533352402222 112.46430419 216.07661699 C 5 4 3 1.545601119214 110.31569502 61.38787899 C 6 5 4 1.551826701579 112.42975123 319.80307149 C 7 6 5 1.538403110999 110.76792574 339.10817252 C 8 7 6 1.544687557127 114.09052892 192.55680484 C 1 2 3 1.349167690524 123.90090838 1.68693720 H 1 2 3 1.104446295954 116.24456891 181.53552085 H 2 1 3 1.115015552992 107.87094533 125.08491933 H 2 1 3 1.114623963137 108.22013767 235.98548319 H 3 2 1 1.111348175850 107.43222913 265.80156465 H 4 3 2 1.109628817385 109.77977970 91.75899458 H 4 3 2 1.113358584175 108.84610501 335.81196141 H 5 4 3 1.109111950895 110.90403558 184.11665558 H 5 4 3 1.112902944857 108.99058337 300.28224045 H 6 5 4 1.110621767403 109.61015667 196.48315752 H 6 5 4 1.111023212698 108.46506276 81.23272931 H 7 6 5 1.112269040607 109.72490174 99.77575098 H 7 6 5 1.109484321116 110.83419944 216.58014672 H 8 7 6 1.111459001532 106.31930368 308.97545641 H 9 8 7 1.115285377022 108.80002955 161.15636138 H 9 8 7 1.110532480032 109.65092855 46.30857380 H 10 1 2 1.103522867294 119.52006214 178.96470997 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845220609449 0.00000000 0.00000000 C 2 1 0 2.939560183651 116.54054683 0.00000000 C 3 2 1 2.952054461694 110.99014982 147.79087964 C 4 3 2 2.897616106989 112.46430419 216.07661699 C 5 4 3 2.920762827597 110.31569502 61.38787899 C 6 5 4 2.932527473291 112.42975123 319.80307149 C 7 6 5 2.907160563360 110.76792574 339.10817252 C 8 7 6 2.919036445445 114.09052892 192.55680484 C 1 2 3 2.549557443826 123.90090838 1.68693720 H 1 2 3 2.087101028977 116.24456891 181.53552085 H 2 1 3 2.107074030218 107.87094533 125.08491933 H 2 1 3 2.106334032635 108.22013767 235.98548319 H 3 2 1 2.100143691789 107.43222913 265.80156465 H 4 3 2 2.096894575164 109.77977970 91.75899458 H 4 3 2 2.103942812941 108.84610501 335.81196141 H 5 4 3 2.095917839050 110.90403558 184.11665558 H 5 4 3 2.103081779415 108.99058337 300.28224045 H 6 5 4 2.098770978764 109.61015667 196.48315752 H 6 5 4 2.099529600429 108.46506276 81.23272931 H 7 6 5 2.101883873986 109.72490174 99.77575098 H 7 6 5 2.096621516789 110.83419944 216.58014672 H 8 7 6 2.100353121977 106.31930368 308.97545641 H 9 8 7 2.107583923738 108.80002955 161.15636138 H 9 8 7 2.098602250085 109.65092855 46.30857380 H 10 1 2 2.085356001705 119.52006214 178.96470997 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5561 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13958 la=0 lb=0: 1862 shell pairs la=1 lb=0: 2102 shell pairs la=1 lb=1: 616 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.73 MB left = 4085.27 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.040396009090 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.524e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110310 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4243 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8615113656352378 0.00e+00 6.22e-04 5.69e-03 2.01e-02 0.700 0.2 2 -389.8623101393714023 -7.99e-04 5.69e-04 5.20e-03 1.56e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8629283465703566 -6.18e-04 4.44e-04 3.95e-03 1.13e-02 0.700 0.2 4 -389.8633679158912173 -4.40e-04 1.10e-03 9.48e-03 8.04e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8643973349470571 -1.03e-03 4.54e-05 2.78e-04 1.33e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8643980039687449 -6.69e-07 4.01e-05 2.95e-04 6.18e-05 0.2 7 -389.8643981697579193 -1.66e-07 7.80e-06 4.82e-05 7.33e-06 0.2 8 -389.8643981678649197 1.89e-09 4.45e-06 3.22e-05 2.01e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86439817790767 Eh -10608.74961 eV Components: Nuclear Repulsion : 555.04039600908982 Eh 15103.41702 eV Electronic Energy : -944.90479418699749 Eh -25712.16663 eV One Electron Energy: -1625.84118969453357 Eh -44241.38796 eV Two Electron Energy: 680.93639550753608 Eh 18529.22133 eV Virial components: Potential Energy : -774.79019555975583 Eh -21083.11307 eV Kinetic Energy : 384.92579738184816 Eh 10474.36345 eV Virial Ratio : 2.01283000731479 DFT components: N(Alpha) : 38.000018548351 electrons N(Beta) : 38.000018548351 electrons N(Total) : 76.000037096703 electrons E(X) : -57.056690069601 Eh E(C) : -2.515944544847 Eh E(XC) : -59.572634614448 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8930e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2175e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.4532e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3316e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0126e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1337e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028104907 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.892503084877 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000571485 0.000221506 -0.000200645 2 C : -0.000287024 0.000528303 -0.000158118 3 C : 0.000012565 0.000332243 0.000178521 4 C : 0.000374281 0.000445522 0.000009737 5 C : 0.000537040 0.000065353 0.000072322 6 C : 0.000451218 -0.000300517 -0.000208466 7 C : 0.000219663 -0.000511683 -0.000240657 8 C : -0.000026676 -0.000238284 0.000242630 9 C : -0.000341365 -0.000369940 0.000332424 10 C : -0.000590588 -0.000159253 0.000017276 11 H : -0.000115773 0.000045615 -0.000067289 12 H : -0.000085287 0.000149666 -0.000095604 13 H : -0.000080255 0.000148825 -0.000017351 14 H : 0.000003047 0.000127298 0.000112963 15 H : 0.000100706 0.000135423 0.000034623 16 H : 0.000104394 0.000118724 -0.000034613 17 H : 0.000128022 0.000028871 -0.000001863 18 H : 0.000144923 0.000017455 0.000039538 19 H : 0.000105344 -0.000086932 -0.000036215 20 H : 0.000104975 -0.000067942 -0.000083957 21 H : 0.000056021 -0.000127499 -0.000116054 22 H : 0.000046598 -0.000171756 -0.000061271 23 H : 0.000015325 -0.000083374 0.000104944 24 H : -0.000089819 -0.000081360 0.000121926 25 H : -0.000083308 -0.000119119 0.000067788 26 H : -0.000132541 -0.000047146 -0.000012592 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 ... 0.0018863955 RMS gradient ... 0.0002135922 MAX gradient ... 0.0005905876 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000544188 0.001484964 -0.002436144 2 C : 0.001169820 0.000429805 0.001224279 3 C : 0.000866036 -0.000120293 0.000078283 4 C : 0.001658225 0.001081835 -0.000988344 5 C : 0.003274310 0.001341919 -0.001270642 6 C : -0.001807776 -0.001413966 -0.000249673 7 C : 0.000102986 -0.002248656 0.001139014 8 C : 0.001952848 0.002663605 0.001241124 9 C : -0.001561127 -0.003019108 0.001645786 10 C : -0.001835899 -0.003052251 0.001422400 11 H : 0.000155439 0.000251373 -0.000598269 12 H : -0.001318159 0.001400775 0.000153577 13 H : -0.001091499 0.000081896 -0.000457299 14 H : 0.000492330 -0.000266372 -0.000204773 15 H : -0.000629301 -0.000191305 0.000728444 16 H : -0.000298965 -0.000603818 -0.000539177 17 H : -0.000047291 -0.000125848 0.000507144 18 H : -0.000757816 -0.000015648 0.000836030 19 H : -0.000051737 -0.000292129 -0.000326656 20 H : 0.000171135 0.000966142 0.000128437 21 H : 0.000989712 0.000818402 -0.001043969 22 H : -0.000480049 0.000243383 0.000353384 23 H : 0.000014063 -0.000978001 -0.000547596 24 H : 0.000330754 0.000800644 -0.000326588 25 H : -0.000206531 0.000460273 -0.000064663 26 H : -0.000547323 0.000302378 -0.000404109 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003592392 0.0004918951 0.0000327606 Norm of the Cartesian gradient ... 0.0100422944 RMS gradient ... 0.0011370659 MAX gradient ... 0.0032743096 ------- TIMINGS ------- Total SCF gradient time .... 1.294 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.061 sec ( 4.7%) RI-J Coulomb gradient .... 0.267 sec ( 20.6%) XC gradient .... 0.921 sec ( 71.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.892503085 Eh Current gradient norm .... 0.010042294 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.819744509 Lowest eigenvalues of augmented Hessian: -0.000844519 0.001049183 0.005674550 0.016144078 0.023688574 Length of the computed step .... 0.698668147 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000557 iter: 5 x= -0.002524 g= 67.426916 f(x)= 0.005448 The output lambda is .... -0.002527 (9 iterations) The final length of the internal step .... 0.311111111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0260164181 Transforming coordinates: Iter 0: RMS(Cart)= 0.0534198625 RMS(Int)= 0.5216064907 Iter 5: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000124 done Storing new coordinates .... done The predicted energy change is .... -0.000363148 Previously predicted energy change .... -0.000328261 Actually observed energy change .... -0.000452250 Ratio of predicted to observed change .... 1.377716903 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004522504 0.0000050000 NO RMS gradient 0.0006937449 0.0001000000 NO MAX gradient 0.0034515946 0.0003000000 NO RMS step 0.0260164181 0.0020000000 NO MAX step 0.0753620463 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.28 Max(Dihed) 4.32 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5056 0.001560 -0.0001 1.5055 2. B(C 2,C 1) 1.5555 0.002350 -0.0018 1.5538 3. B(C 3,C 2) 1.5622 0.001712 0.0013 1.5635 4. B(C 4,C 3) 1.5334 0.000861 0.0002 1.5336 5. B(C 5,C 4) 1.5456 0.001538 -0.0009 1.5447 6. B(C 6,C 5) 1.5518 0.000013 0.0008 1.5527 7. B(C 7,C 2) 1.5531 0.000911 -0.0002 1.5529 8. B(C 7,C 6) 1.5384 0.000438 0.0001 1.5385 9. B(C 8,C 7) 1.5447 0.003452 0.0001 1.5448 10. B(C 9,C 8) 1.5063 0.001503 -0.0006 1.5058 11. B(C 9,C 0) 1.3492 0.003178 -0.0003 1.3489 12. B(H 10,C 0) 1.1044 0.000343 0.0000 1.1045 13. B(H 11,C 1) 1.1150 -0.000315 0.0007 1.1157 14. B(H 12,C 1) 1.1146 0.000213 -0.0001 1.1145 15. B(H 13,C 2) 1.1113 -0.000349 0.0001 1.1114 16. B(H 14,C 3) 1.1096 0.000004 -0.0001 1.1095 17. B(H 15,C 3) 1.1134 0.000403 -0.0001 1.1133 18. B(H 16,C 4) 1.1091 -0.000223 -0.0000 1.1091 19. B(H 17,C 4) 1.1129 0.000767 -0.0001 1.1128 20. B(H 18,C 5) 1.1106 0.000099 -0.0001 1.1105 21. B(H 19,C 5) 1.1110 0.000067 0.0000 1.1111 22. B(H 20,C 6) 1.1123 0.000702 0.0000 1.1123 23. B(H 21,C 6) 1.1095 -0.000156 -0.0001 1.1094 24. B(H 22,C 7) 1.1115 -0.000165 -0.0001 1.1113 25. B(H 23,C 8) 1.1153 -0.000205 -0.0000 1.1152 26. B(H 24,C 8) 1.1105 -0.000448 0.0002 1.1107 27. B(H 25,C 9) 1.1035 0.000378 0.0001 1.1036 28. A(C 1,C 0,H 10) 116.24 -0.000468 -0.11 116.13 29. A(C 9,C 0,H 10) 119.85 0.000367 -0.03 119.82 30. A(C 1,C 0,C 9) 123.90 0.000100 0.15 124.05 31. A(H 11,C 1,H 12) 103.09 -0.000690 -0.05 103.04 32. A(C 2,C 1,H 12) 109.61 0.000987 0.03 109.64 33. A(C 2,C 1,H 11) 110.63 0.000715 -0.02 110.61 34. A(C 0,C 1,H 11) 107.87 -0.000902 -0.11 107.76 35. A(C 0,C 1,C 2) 116.54 0.000657 0.08 116.62 36. A(C 0,C 1,H 12) 108.22 -0.000983 0.08 108.30 37. A(C 7,C 2,H 13) 106.03 0.000026 0.02 106.05 38. A(C 1,C 2,H 13) 107.43 -0.000196 -0.03 107.40 39. A(C 3,C 2,H 13) 108.12 -0.000223 0.18 108.30 40. A(C 1,C 2,C 7) 113.06 -0.000334 -0.28 112.78 41. A(C 1,C 2,C 3) 110.99 0.000599 -0.07 110.92 42. A(C 3,C 2,C 7) 110.90 0.000087 0.19 111.09 43. A(H 14,C 3,H 15) 106.28 0.000834 0.04 106.32 44. A(C 4,C 3,H 15) 108.08 -0.000320 -0.02 108.06 45. A(C 2,C 3,H 14) 109.78 -0.000422 -0.02 109.76 46. A(C 2,C 3,C 4) 112.46 -0.000001 0.19 112.66 47. A(C 4,C 3,H 14) 111.16 0.000114 -0.13 111.03 48. A(C 2,C 3,H 15) 108.85 -0.000159 -0.04 108.80 49. A(C 5,C 4,H 16) 110.47 0.000554 -0.06 110.42 50. A(C 3,C 4,H 16) 110.90 0.000415 -0.07 110.84 51. A(C 3,C 4,C 5) 110.32 -0.000701 0.12 110.44 52. A(H 16,C 4,H 17) 105.87 0.000146 0.00 105.87 53. A(C 5,C 4,H 17) 110.19 -0.000118 -0.03 110.16 54. A(C 3,C 4,H 17) 108.99 -0.000270 -0.01 108.98 55. A(C 4,C 5,C 6) 112.43 0.000768 0.19 112.62 56. A(H 18,C 5,H 19) 105.95 0.000243 -0.05 105.90 57. A(C 6,C 5,H 19) 109.65 0.000325 0.05 109.71 58. A(C 4,C 5,H 19) 108.47 -0.000983 -0.21 108.25 59. A(C 6,C 5,H 18) 110.50 -0.000568 0.05 110.55 60. A(C 4,C 5,H 18) 109.61 0.000175 -0.05 109.56 61. A(H 20,C 6,H 21) 106.06 0.000543 0.01 106.07 62. A(C 5,C 6,H 21) 110.83 0.000536 -0.01 110.83 63. A(C 7,C 6,H 20) 109.22 0.000582 -0.02 109.21 64. A(C 5,C 6,H 20) 109.72 -0.000953 -0.06 109.67 65. A(C 7,C 6,H 21) 110.11 -0.000636 -0.08 110.02 66. A(C 5,C 6,C 7) 110.77 -0.000050 0.14 110.91 67. A(C 8,C 7,H 22) 105.97 -0.000252 -0.11 105.86 68. A(C 6,C 7,H 22) 106.32 -0.000377 0.06 106.38 69. A(C 2,C 7,H 22) 107.81 0.000525 0.08 107.89 70. A(C 6,C 7,C 8) 114.09 -0.000169 0.00 114.09 71. A(C 2,C 7,C 8) 112.51 0.000320 -0.00 112.51 72. A(C 2,C 7,C 6) 109.70 -0.000050 -0.01 109.69 73. A(H 23,C 8,H 24) 105.44 0.000195 -0.05 105.39 74. A(C 7,C 8,C 9) 113.20 0.000451 0.28 113.48 75. A(C 9,C 8,H 24) 110.49 -0.000286 -0.09 110.40 76. A(C 7,C 8,H 24) 109.65 0.000182 -0.07 109.58 77. A(C 9,C 8,H 23) 108.95 0.000074 -0.08 108.87 78. A(C 7,C 8,H 23) 108.80 -0.000644 -0.02 108.78 79. A(C 0,C 9,C 8) 121.62 -0.000860 0.23 121.86 80. A(C 8,C 9,H 25) 118.86 0.001105 -0.14 118.72 81. A(C 0,C 9,H 25) 119.52 -0.000245 -0.10 119.42 82. D(C 2,C 1,C 0,H 10) -178.46 0.000212 -3.06 -181.52 83. D(H 11,C 1,C 0,H 10) -53.38 0.000908 -3.12 -56.50 84. D(H 11,C 1,C 0,C 9) 126.77 0.001271 -3.50 123.27 85. D(C 2,C 1,C 0,C 9) 1.69 0.000575 -3.45 -1.76 86. D(H 12,C 1,C 0,C 9) -122.33 -0.000417 -3.60 -125.93 87. D(C 7,C 2,C 1,H 12) 145.73 -0.000669 4.32 150.05 88. D(C 3,C 2,C 1,C 0) 147.79 -0.000326 4.10 151.89 89. D(C 3,C 2,C 1,H 11) 24.11 -0.000219 4.21 28.32 90. D(C 7,C 2,C 1,H 11) -101.24 -0.000553 4.24 -97.01 91. D(C 3,C 2,C 1,H 12) -88.91 -0.000335 4.29 -84.62 92. D(C 7,C 2,C 1,C 0) 22.43 -0.000660 4.13 26.57 93. D(H 14,C 3,C 2,C 1) 91.76 -0.000230 2.90 94.65 94. D(C 4,C 3,C 2,C 7) -17.37 -0.000314 2.56 -14.81 95. D(C 4,C 3,C 2,C 1) -143.92 -0.000397 2.82 -141.10 96. D(C 4,C 3,C 2,H 13) 98.48 -0.000365 2.77 101.25 97. D(H 14,C 3,C 2,H 13) -25.83 -0.000198 2.84 -22.99 98. D(H 14,C 3,C 2,C 7) -141.69 -0.000146 2.63 -139.05 99. D(H 16,C 4,C 3,H 14) -52.33 -0.000347 -1.06 -53.39 100. D(C 5,C 4,C 3,H 15) -58.79 0.000030 -1.06 -59.85 101. D(H 16,C 4,C 3,C 2) -175.88 0.000121 -1.04 -176.93 102. D(C 5,C 4,C 3,H 14) -175.06 -0.000851 -1.01 -176.07 103. D(C 5,C 4,C 3,C 2) 61.39 -0.000383 -0.99 60.40 104. D(H 16,C 4,C 3,H 15) 63.94 0.000533 -1.11 62.83 105. D(H 18,C 5,C 4,H 17) -43.13 -0.000623 -1.69 -44.82 106. D(H 18,C 5,C 4,H 16) 73.50 -0.000184 -1.74 71.76 107. D(H 18,C 5,C 4,C 3) -163.52 0.000240 -1.80 -165.32 108. D(C 6,C 5,C 4,H 17) 80.19 -0.000690 -1.50 78.69 109. D(C 6,C 5,C 4,H 16) -163.18 -0.000252 -1.56 -164.74 110. D(C 6,C 5,C 4,C 3) -40.20 0.000173 -1.62 -41.81 111. D(C 7,C 6,C 5,H 18) 101.93 0.000237 2.33 104.26 112. D(C 7,C 6,C 5,C 4) -20.89 -0.000120 2.20 -18.69 113. D(H 20,C 6,C 5,H 19) -20.97 0.000464 2.35 -18.62 114. D(H 20,C 6,C 5,H 18) -137.40 0.000308 2.35 -135.05 115. D(H 20,C 6,C 5,C 4) 99.78 -0.000049 2.23 102.00 116. D(C 7,C 6,C 5,H 19) -141.64 0.000394 2.33 -139.31 117. D(C 8,C 7,C 6,H 20) 71.59 0.001031 -0.62 70.98 118. D(C 8,C 7,C 6,C 5) -167.44 0.000193 -0.61 -168.05 119. D(C 2,C 7,C 6,H 21) -171.76 0.000142 -0.56 -172.31 120. D(C 2,C 7,C 6,H 20) -55.67 0.000774 -0.61 -56.28 121. D(C 2,C 7,C 6,C 5) 65.29 -0.000065 -0.60 64.69 122. D(C 8,C 7,C 2,H 13) 70.61 0.000323 -2.25 68.36 123. D(C 8,C 7,C 2,C 3) -172.25 0.000117 -1.94 -174.19 124. D(C 8,C 7,C 2,C 1) -46.85 0.000727 -2.10 -48.94 125. D(C 6,C 7,C 2,H 13) -161.24 0.000307 -2.26 -163.50 126. D(C 6,C 7,C 2,C 3) -44.10 0.000101 -1.94 -46.05 127. D(C 8,C 7,C 6,H 21) -44.49 0.000400 -0.56 -45.06 128. D(C 6,C 7,C 2,C 1) 81.30 0.000711 -2.10 79.20 129. D(H 23,C 8,C 7,H 22) 44.53 0.000774 -0.96 43.58 130. D(H 23,C 8,C 7,C 6) 161.16 0.000059 -0.97 160.19 131. D(H 23,C 8,C 7,C 2) -73.05 0.000122 -0.98 -74.02 132. D(C 9,C 8,C 7,H 22) 165.81 0.000709 -0.87 164.94 133. D(C 9,C 8,C 7,C 6) -77.57 -0.000006 -0.88 -78.45 134. D(C 9,C 8,C 7,C 2) 48.23 0.000057 -0.89 47.34 135. D(H 25,C 9,C 8,H 23) -83.23 -0.000242 2.14 -81.09 136. D(H 25,C 9,C 8,C 7) 155.58 0.000227 2.03 157.61 137. D(C 0,C 9,C 8,H 24) -148.43 -0.000170 1.88 -146.55 138. D(C 0,C 9,C 8,H 23) 96.18 -0.000288 2.03 98.21 139. D(C 0,C 9,C 8,C 7) -25.01 0.000181 1.92 -23.09 140. D(H 25,C 9,C 0,H 10) -0.88 0.000144 -0.21 -1.09 141. D(H 25,C 9,C 0,C 1) 178.96 -0.000232 0.18 179.15 142. D(C 8,C 9,C 0,H 10) 179.71 0.000182 -0.10 179.61 143. D(C 8,C 9,C 0,C 1) -0.45 -0.000194 0.29 -0.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.384 %) Internal coordinates : 0.000 s ( 0.467 %) B/P matrices and projection : 0.002 s (32.888 %) Hessian update/contruction : 0.000 s ( 5.556 %) Making the step : 0.003 s (48.056 %) Converting the step to Cartesian: 0.000 s ( 2.653 %) Storing new data : 0.000 s ( 0.484 %) Checking convergence : 0.000 s ( 0.584 %) Final printing : 0.001 s ( 8.927 %) Total time : 0.006 s Time for energy+gradient : 6.369 s Time for complete geometry iter : 6.913 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.436490 0.656928 -0.535637 C -1.174721 1.470537 -0.424070 C -0.072541 0.905652 0.513040 C 1.349341 1.358031 0.047097 C 2.397127 0.247931 0.198567 C 2.006950 -0.980254 -0.654207 C 0.489953 -1.302684 -0.574855 C -0.146317 -0.637397 0.657561 C -1.574719 -1.131423 0.978023 C -2.630794 -0.520650 0.094222 H -3.229635 1.072981 -1.181951 H -0.775726 1.625037 -1.454511 H -1.447911 2.502460 -0.103612 H -0.255159 1.319079 1.528422 H 1.652975 2.271433 0.598958 H 1.301637 1.643664 -1.027852 H 3.404251 0.613847 -0.087578 H 2.470672 -0.037486 1.271641 H 2.609722 -1.858594 -0.340406 H 2.291965 -0.776433 -1.708568 H -0.018868 -0.935865 -1.493436 H 0.319046 -2.398478 -0.546437 H 0.478866 -0.929858 1.528589 H -1.809038 -0.888852 2.041049 H -1.609130 -2.239784 0.913984 H -3.591458 -1.049822 -0.028544 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.604298 1.241414 -1.012208 1 C 6.0000 0 12.011 -2.219902 2.778912 -0.801376 2 C 6.0000 0 12.011 -0.137083 1.711435 0.969506 3 C 6.0000 0 12.011 2.549885 2.566306 0.089001 4 C 6.0000 0 12.011 4.529913 0.468522 0.375237 5 C 6.0000 0 12.011 3.792587 -1.852411 -1.236271 6 C 6.0000 0 12.011 0.925877 -2.461716 -1.086319 7 C 6.0000 0 12.011 -0.276498 -1.204506 1.242610 8 C 6.0000 0 12.011 -2.975787 -2.138079 1.848196 9 C 6.0000 0 12.011 -4.971480 -0.983886 0.178054 10 H 1.0000 0 1.008 -6.103125 2.027640 -2.233564 11 H 1.0000 0 1.008 -1.465909 3.070875 -2.748627 12 H 1.0000 0 1.008 -2.736154 4.728965 -0.195798 13 H 1.0000 0 1.008 -0.482181 2.492698 2.888299 14 H 1.0000 0 1.008 3.123669 4.292387 1.131866 15 H 1.0000 0 1.008 2.459737 3.106076 -1.942358 16 H 1.0000 0 1.008 6.433102 1.160002 -0.165498 17 H 1.0000 0 1.008 4.668893 -0.070837 2.403053 18 H 1.0000 0 1.008 4.931660 -3.512233 -0.643274 19 H 1.0000 0 1.008 4.331185 -1.467246 -3.228726 20 H 1.0000 0 1.008 -0.035656 -1.768529 -2.822185 21 H 1.0000 0 1.008 0.602909 -4.532467 -1.032616 22 H 1.0000 0 1.008 0.904925 -1.757177 2.888614 23 H 1.0000 0 1.008 -3.418586 -1.679687 3.857023 24 H 1.0000 0 1.008 -3.040814 -4.232579 1.727180 25 H 1.0000 0 1.008 -6.786872 -1.983876 -0.053940 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505478645786 0.00000000 0.00000000 C 2 1 0 1.553084410954 116.29157739 0.00000000 C 3 2 1 1.563169364895 111.12561804 151.80032683 C 4 3 2 1.533987852876 112.48543968 219.01216027 C 5 4 3 1.545282565244 110.37798155 60.35919603 C 6 5 4 1.552912956240 112.54938526 318.20847972 C 7 6 5 1.538276687835 110.80568971 341.27764959 C 8 7 6 1.545021184464 114.22302750 191.82640479 C 1 2 3 1.349506276955 123.89451634 358.20787004 H 1 2 3 1.104491083595 116.20913332 178.47563601 H 2 1 3 1.115740099791 107.82494862 124.98952243 H 2 1 3 1.114536835245 108.43606327 235.86317668 H 3 2 1 1.111427223319 107.41815907 270.10511837 H 4 3 2 1.109526071798 109.81051961 94.75514219 H 4 3 2 1.113273429908 108.84978737 338.75810745 H 5 4 3 1.109085892490 110.85595535 183.04752739 H 5 4 3 1.112816010750 109.02406948 299.20413274 H 6 5 4 1.110533819686 109.61101352 194.70034961 H 6 5 4 1.111060214326 108.24735517 79.62878514 H 7 6 5 1.112315616176 109.64511325 101.95754715 H 7 6 5 1.109405840976 110.90875542 218.73756847 H 8 7 6 1.111339453728 106.34542091 308.20764767 H 9 8 7 1.115243963907 108.80833274 160.22444847 H 9 8 7 1.110743307683 109.61820158 45.44388988 H 10 1 2 1.103616595707 119.45988024 179.16954752 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.844942341002 0.00000000 0.00000000 C 2 1 0 2.934904199565 116.29157739 0.00000000 C 3 2 1 2.953962000587 111.12561804 151.80032683 C 4 3 2 2.898816934697 112.48543968 219.01216027 C 5 4 3 2.920160847835 110.37798155 60.35919603 C 6 5 4 2.934580197112 112.54938526 318.20847972 C 7 6 5 2.906921658203 110.80568971 341.27764959 C 8 7 6 2.919666909743 114.22302750 191.82640479 C 1 2 3 2.550197279453 123.89451634 358.20787004 H 1 2 3 2.087185665353 116.20913332 178.47563601 H 2 1 3 2.108443225238 107.82494862 124.98952243 H 2 1 3 2.106169384780 108.43606327 235.86317668 H 3 2 1 2.100293069858 107.41815907 270.10511837 H 4 3 2 2.096700414143 109.81051961 94.75514219 H 4 3 2 2.103781894698 108.84978737 338.75810745 H 5 4 3 2.095868595801 110.85595535 183.04752739 H 5 4 3 2.102917497761 109.02406948 299.20413274 H 6 5 4 2.098604781664 109.61101352 194.70034961 H 6 5 4 2.099599523373 108.24735517 79.62878514 H 7 6 5 2.101971889056 109.64511325 101.95754715 H 7 6 5 2.096473210817 110.90875542 218.73756847 H 8 7 6 2.100127209368 106.34542091 308.20764767 H 9 8 7 2.107505664294 108.80833274 160.22444847 H 9 8 7 2.099000656606 109.61820158 45.44388988 H 10 1 2 2.085533122736 119.45988024 179.16954752 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5565 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13963 la=0 lb=0: 1862 shell pairs la=1 lb=0: 2104 shell pairs la=1 lb=1: 619 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.171349881552 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.565e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110281 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4242 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8619976927836888 0.00e+00 6.15e-04 5.74e-03 1.99e-02 0.700 0.2 2 -389.8627883996350647 -7.91e-04 5.64e-04 5.25e-03 1.54e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8634004187400706 -6.12e-04 4.41e-04 3.98e-03 1.12e-02 0.700 0.2 4 -389.8638356074960711 -4.35e-04 1.09e-03 9.56e-03 7.98e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8648547395450805 -1.02e-03 4.53e-05 2.76e-04 1.32e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8648554034980407 -6.64e-07 3.99e-05 2.87e-04 6.58e-05 0.2 7 -389.8648555719669275 -1.68e-07 6.89e-06 4.90e-05 5.56e-06 0.2 8 -389.8648555726023233 -6.35e-10 3.79e-06 2.95e-05 8.01e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86485558115794 Eh -10608.76206 eV Components: Nuclear Repulsion : 555.17134988155249 Eh 15106.98045 eV Electronic Energy : -945.03620546271043 Eh -25715.74251 eV One Electron Energy: -1626.10075817590291 Eh -44248.45118 eV Two Electron Energy: 681.06455271319248 Eh 18532.70866 eV Virial components: Potential Energy : -774.78876781231156 Eh -21083.07421 eV Kinetic Energy : 384.92391223115368 Eh 10474.31216 eV Virial Ratio : 2.01283615590771 DFT components: N(Alpha) : 38.000052681395 electrons N(Beta) : 38.000052681395 electrons N(Total) : 76.000105362791 electrons E(X) : -57.056586083547 Eh E(C) : -2.516002009505 Eh E(XC) : -59.572588093052 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.3540e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9507e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7892e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3167e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.0101e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2430e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028123014 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.892978594988 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000569208 0.000222393 -0.000199590 2 C : -0.000286552 0.000522364 -0.000175723 3 C : 0.000009973 0.000331296 0.000176178 4 C : 0.000373684 0.000447863 0.000023172 5 C : 0.000538935 0.000063293 0.000076833 6 C : 0.000454160 -0.000299152 -0.000214278 7 C : 0.000218183 -0.000513007 -0.000241780 8 C : -0.000027322 -0.000237930 0.000242093 9 C : -0.000339908 -0.000369257 0.000334891 10 C : -0.000590596 -0.000154992 0.000026054 11 H : -0.000116078 0.000045938 -0.000065793 12 H : -0.000088011 0.000147752 -0.000101347 13 H : -0.000079306 0.000148528 -0.000023406 14 H : 0.000000542 0.000126773 0.000110875 15 H : 0.000100317 0.000135350 0.000039595 16 H : 0.000103406 0.000121217 -0.000030524 17 H : 0.000128216 0.000028518 -0.000000771 18 H : 0.000145315 0.000016549 0.000040284 19 H : 0.000105004 -0.000086179 -0.000038520 20 H : 0.000107301 -0.000067504 -0.000086066 21 H : 0.000054465 -0.000127964 -0.000116629 22 H : 0.000046563 -0.000172395 -0.000061289 23 H : 0.000015519 -0.000083169 0.000104585 24 H : -0.000089297 -0.000081101 0.000122869 25 H : -0.000082976 -0.000119362 0.000067852 26 H : -0.000132329 -0.000045821 -0.000009561 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 ... 0.0018879412 RMS gradient ... 0.0002137672 MAX gradient ... 0.0005905959 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000486927 0.001440109 -0.002417316 2 C : 0.001218528 0.000254143 0.001370367 3 C : 0.000885758 -0.000235085 0.000125433 4 C : 0.001872584 0.001220907 -0.000945151 5 C : 0.003536683 0.001399883 -0.001177839 6 C : -0.002069443 -0.001549327 -0.000212788 7 C : 0.000118889 -0.002296815 0.001223313 8 C : 0.001990183 0.003003324 0.000980822 9 C : -0.001585945 -0.003146520 0.001814317 10 C : -0.001993702 -0.003285832 0.001587732 11 H : 0.000237067 0.000385743 -0.000668152 12 H : -0.001467479 0.001479177 -0.000066463 13 H : -0.001137273 0.000158841 -0.000649977 14 H : 0.000489287 -0.000362869 -0.000140519 15 H : -0.000769670 -0.000193719 0.000710385 16 H : -0.000329487 -0.000657232 -0.000562325 17 H : -0.000064219 -0.000144844 0.000541642 18 H : -0.000803079 -0.000037894 0.000860811 19 H : -0.000020648 -0.000283416 -0.000397307 20 H : 0.000263057 0.001022310 0.000174996 21 H : 0.001040342 0.000922179 -0.001130740 22 H : -0.000539489 0.000267316 0.000314680 23 H : -0.000000330 -0.001020693 -0.000552081 24 H : 0.000345737 0.000829194 -0.000315792 25 H : -0.000147432 0.000477292 -0.000061837 26 H : -0.000582991 0.000353828 -0.000406211 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0005565895 0.0003674071 0.0003727540 Norm of the Cartesian gradient ... 0.0106611237 RMS gradient ... 0.0012071345 MAX gradient ... 0.0035366833 ------- TIMINGS ------- Total SCF gradient time .... 1.299 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.063 sec ( 4.8%) RI-J Coulomb gradient .... 0.276 sec ( 21.2%) XC gradient .... 0.918 sec ( 70.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 143 Current Energy .... -389.892978595 Eh Current gradient norm .... 0.010661124 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.776244396 Lowest eigenvalues of augmented Hessian: -0.001985514 0.001295277 0.003788952 0.015544240 0.022956496 Length of the computed step .... 0.812156722 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000861 iter: 5 x= -0.005282 g= 71.842592 f(x)= 0.075579 iter: 10 x= -0.005880 g= 28.629115 f(x)= 0.000000 The output lambda is .... -0.005880 (10 iterations) The final length of the internal step .... 0.311111111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0260164181 Transforming coordinates: Iter 0: RMS(Cart)= 0.0473708329 RMS(Int)= 0.0258807482 Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000160 done Storing new coordinates .... done The predicted energy change is .... -0.000796415 Previously predicted energy change .... -0.000363148 Actually observed energy change .... -0.000475510 Ratio of predicted to observed change .... 1.309412289 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004755101 0.0000050000 NO RMS gradient 0.0007365458 0.0001000000 NO MAX gradient 0.0036013543 0.0003000000 NO RMS step 0.0260164181 0.0020000000 NO MAX step 0.0874010383 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0074 Max(Angles) 1.12 Max(Dihed) 5.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5055 0.001473 -0.0035 1.5020 2. B(C 2,C 1) 1.5531 0.002488 -0.0074 1.5457 3. B(C 3,C 2) 1.5632 0.001795 -0.0053 1.5578 4. B(C 4,C 3) 1.5340 0.000931 -0.0011 1.5328 5. B(C 5,C 4) 1.5453 0.001590 -0.0018 1.5435 6. B(C 6,C 5) 1.5529 0.000003 0.0003 1.5532 7. B(C 7,C 2) 1.5516 0.000770 -0.0016 1.5499 8. B(C 7,C 6) 1.5383 0.000430 -0.0011 1.5372 9. B(C 8,C 7) 1.5450 0.003601 -0.0066 1.5384 10. B(C 9,C 8) 1.5065 0.001501 -0.0019 1.5045 11. B(C 9,C 0) 1.3495 0.003321 -0.0022 1.3474 12. B(H 10,C 0) 1.1045 0.000368 -0.0006 1.1039 13. B(H 11,C 1) 1.1157 -0.000261 0.0014 1.1172 14. B(H 12,C 1) 1.1145 0.000243 -0.0007 1.1138 15. B(H 13,C 2) 1.1114 -0.000341 0.0007 1.1121 16. B(H 14,C 3) 1.1095 -0.000014 0.0003 1.1098 17. B(H 15,C 3) 1.1133 0.000380 -0.0007 1.1126 18. B(H 16,C 4) 1.1091 -0.000248 0.0006 1.1097 19. B(H 17,C 4) 1.1128 0.000792 -0.0018 1.1110 20. B(H 18,C 5) 1.1105 0.000100 -0.0003 1.1102 21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109 22. B(H 20,C 6) 1.1123 0.000767 -0.0014 1.1109 23. B(H 21,C 6) 1.1094 -0.000175 0.0005 1.1100 24. B(H 22,C 7) 1.1113 -0.000167 0.0004 1.1117 25. B(H 23,C 8) 1.1152 -0.000200 0.0004 1.1157 26. B(H 24,C 8) 1.1107 -0.000466 0.0014 1.1121 27. B(H 25,C 9) 1.1036 0.000383 -0.0005 1.1031 28. A(C 1,C 0,H 10) 116.21 -0.000726 0.38 116.59 29. A(C 9,C 0,H 10) 119.90 0.000504 0.08 119.97 30. A(C 1,C 0,C 9) 123.89 0.000223 -0.47 123.42 31. A(H 11,C 1,H 12) 103.00 -0.000795 0.44 103.44 32. A(C 2,C 1,H 12) 109.71 0.001100 -0.22 109.49 33. A(C 2,C 1,H 11) 110.72 0.000876 -0.38 110.35 34. A(C 0,C 1,H 11) 107.82 -0.001062 0.51 108.34 35. A(C 0,C 1,C 2) 116.29 0.000731 -1.12 115.17 36. A(C 0,C 1,H 12) 108.44 -0.001093 0.97 109.40 37. A(C 7,C 2,H 13) 106.08 -0.000026 0.26 106.35 38. A(C 1,C 2,H 13) 107.42 -0.000190 0.11 107.53 39. A(C 3,C 2,H 13) 108.31 -0.000236 0.56 108.86 40. A(C 1,C 2,C 7) 112.59 -0.000462 -0.65 111.94 41. A(C 1,C 2,C 3) 111.13 0.000732 -0.16 110.96 42. A(C 3,C 2,C 7) 111.03 0.000133 -0.06 110.97 43. A(H 14,C 3,H 15) 106.31 0.000899 -0.79 105.51 44. A(C 4,C 3,H 15) 108.08 -0.000344 0.10 108.18 45. A(C 2,C 3,H 14) 109.81 -0.000510 0.54 110.35 46. A(C 2,C 3,C 4) 112.49 0.000003 0.01 112.50 47. A(C 4,C 3,H 14) 111.08 0.000166 0.01 111.09 48. A(C 2,C 3,H 15) 108.85 -0.000163 0.07 108.92 49. A(C 5,C 4,H 16) 110.43 0.000613 -0.19 110.24 50. A(C 3,C 4,H 16) 110.86 0.000471 -0.40 110.45 51. A(C 3,C 4,C 5) 110.38 -0.000879 0.37 110.75 52. A(H 16,C 4,H 17) 105.87 0.000159 -0.26 105.60 53. A(C 5,C 4,H 17) 110.18 -0.000115 0.06 110.24 54. A(C 3,C 4,H 17) 109.02 -0.000213 0.42 109.45 55. A(C 4,C 5,C 6) 112.55 0.000845 -0.08 112.47 56. A(H 18,C 5,H 19) 105.90 0.000193 -0.22 105.68 57. A(C 6,C 5,H 19) 109.70 0.000451 0.12 109.82 58. A(C 4,C 5,H 19) 108.25 -0.001112 0.61 108.86 59. A(C 6,C 5,H 18) 110.58 -0.000602 -0.18 110.40 60. A(C 4,C 5,H 18) 109.61 0.000175 -0.26 109.35 61. A(H 20,C 6,H 21) 106.05 0.000558 -0.42 105.62 62. A(C 5,C 6,H 21) 110.91 0.000509 -0.23 110.67 63. A(C 7,C 6,H 20) 109.26 0.000604 -0.08 109.18 64. A(C 5,C 6,H 20) 109.65 -0.000954 0.79 110.43 65. A(C 7,C 6,H 21) 110.06 -0.000633 0.16 110.22 66. A(C 5,C 6,C 7) 110.81 -0.000060 -0.20 110.61 67. A(C 8,C 7,H 22) 105.87 -0.000305 0.09 105.96 68. A(C 6,C 7,H 22) 106.35 -0.000365 0.34 106.69 69. A(C 2,C 7,H 22) 107.94 0.000516 -0.29 107.65 70. A(C 6,C 7,C 8) 114.22 -0.000118 0.41 114.63 71. A(C 2,C 7,C 8) 112.41 0.000419 -0.43 111.98 72. A(C 2,C 7,C 6) 109.62 -0.000154 -0.11 109.52 73. A(H 23,C 8,H 24) 105.40 0.000180 -0.33 105.06 74. A(C 7,C 8,C 9) 113.38 0.000502 0.01 113.38 75. A(C 9,C 8,H 24) 110.43 -0.000245 0.03 110.46 76. A(C 7,C 8,H 24) 109.62 0.000129 -0.12 109.49 77. A(C 9,C 8,H 23) 108.89 0.000116 0.02 108.91 78. A(C 7,C 8,H 23) 108.81 -0.000716 0.38 109.19 79. A(C 0,C 9,C 8) 121.78 -0.001046 0.26 122.04 80. A(C 8,C 9,H 25) 118.76 0.001255 -0.45 118.31 81. A(C 0,C 9,H 25) 119.46 -0.000210 0.18 119.64 82. D(C 2,C 1,C 0,H 10) 178.48 0.000157 -3.30 175.17 83. D(H 11,C 1,C 0,H 10) -56.53 0.000989 -4.21 -60.74 84. D(H 11,C 1,C 0,C 9) 123.20 0.001377 -5.01 118.19 85. D(C 2,C 1,C 0,C 9) -1.79 0.000545 -4.10 -5.89 86. D(H 12,C 1,C 0,C 9) -125.93 -0.000565 -3.79 -129.72 87. D(C 7,C 2,C 1,H 12) 150.01 -0.000644 4.55 154.56 88. D(C 3,C 2,C 1,C 0) 151.80 -0.000240 3.54 155.34 89. D(C 3,C 2,C 1,H 11) 28.30 -0.000103 4.03 32.33 90. D(C 7,C 2,C 1,H 11) -96.97 -0.000498 4.76 -92.22 91. D(C 3,C 2,C 1,H 12) -84.72 -0.000248 3.83 -80.89 92. D(C 7,C 2,C 1,C 0) 26.53 -0.000635 4.26 30.79 93. D(H 14,C 3,C 2,C 1) 94.76 -0.000254 2.32 97.07 94. D(C 4,C 3,C 2,C 7) -14.85 -0.000367 1.73 -13.12 95. D(C 4,C 3,C 2,C 1) -140.99 -0.000416 2.74 -138.24 96. D(C 4,C 3,C 2,H 13) 101.25 -0.000464 2.34 103.58 97. D(H 14,C 3,C 2,H 13) -23.01 -0.000301 1.91 -21.10 98. D(H 14,C 3,C 2,C 7) -139.10 -0.000204 1.30 -137.80 99. D(H 16,C 4,C 3,H 14) -53.40 -0.000397 -1.18 -54.58 100. D(C 5,C 4,C 3,H 15) -59.83 0.000081 -1.80 -61.64 101. D(H 16,C 4,C 3,C 2) -176.95 0.000144 -1.91 -178.87 102. D(C 5,C 4,C 3,H 14) -176.09 -0.000892 -0.90 -176.99 103. D(C 5,C 4,C 3,C 2) 60.36 -0.000351 -1.63 58.73 104. D(H 16,C 4,C 3,H 15) 62.85 0.000576 -2.08 60.77 105. D(H 18,C 5,C 4,H 17) -44.84 -0.000687 1.48 -43.36 106. D(H 18,C 5,C 4,H 16) 71.77 -0.000195 1.08 72.84 107. D(H 18,C 5,C 4,C 3) -165.30 0.000220 0.68 -164.62 108. D(C 6,C 5,C 4,H 17) 78.67 -0.000742 1.02 79.69 109. D(C 6,C 5,C 4,H 16) -164.73 -0.000250 0.62 -164.11 110. D(C 6,C 5,C 4,C 3) -41.79 0.000165 0.22 -41.57 111. D(C 7,C 6,C 5,H 18) 104.24 0.000242 0.17 104.41 112. D(C 7,C 6,C 5,C 4) -18.72 -0.000147 0.67 -18.05 113. D(H 20,C 6,C 5,H 19) -18.63 0.000484 0.16 -18.47 114. D(H 20,C 6,C 5,H 18) -135.08 0.000333 0.45 -134.62 115. D(H 20,C 6,C 5,C 4) 101.96 -0.000056 0.96 102.92 116. D(C 7,C 6,C 5,H 19) -139.31 0.000393 -0.13 -139.44 117. D(C 8,C 7,C 6,H 20) 70.92 0.001201 -1.82 69.10 118. D(C 8,C 7,C 6,C 5) -168.17 0.000370 -1.01 -169.19 119. D(C 2,C 7,C 6,H 21) -172.32 0.000194 -0.99 -173.31 120. D(C 2,C 7,C 6,H 20) -56.26 0.000857 -1.46 -57.72 121. D(C 2,C 7,C 6,C 5) 64.65 0.000026 -0.66 63.99 122. D(C 8,C 7,C 2,H 13) 68.32 0.000238 -1.80 66.52 123. D(C 8,C 7,C 2,C 3) -174.22 0.000011 -1.01 -175.23 124. D(C 8,C 7,C 2,C 1) -48.90 0.000732 -1.78 -50.68 125. D(C 6,C 7,C 2,H 13) -163.49 0.000282 -1.69 -165.18 126. D(C 6,C 7,C 2,C 3) -46.03 0.000056 -0.90 -46.93 127. D(C 8,C 7,C 6,H 21) -45.14 0.000538 -1.35 -46.49 128. D(C 6,C 7,C 2,C 1) 79.29 0.000777 -1.67 77.62 129. D(H 23,C 8,C 7,H 22) 43.57 0.000806 -2.33 41.23 130. D(H 23,C 8,C 7,C 6) 160.22 0.000098 -1.62 158.60 131. D(H 23,C 8,C 7,C 2) -74.05 0.000145 -1.81 -75.86 132. D(C 9,C 8,C 7,H 22) 164.88 0.000776 -2.04 162.84 133. D(C 9,C 8,C 7,C 6) -78.46 0.000068 -1.33 -79.79 134. D(C 9,C 8,C 7,C 2) 47.27 0.000114 -1.52 45.75 135. D(H 25,C 9,C 8,H 23) -81.10 -0.000229 2.46 -78.64 136. D(H 25,C 9,C 8,C 7) 157.62 0.000268 1.97 159.59 137. D(C 0,C 9,C 8,H 24) -146.52 -0.000114 2.06 -144.47 138. D(C 0,C 9,C 8,H 23) 98.21 -0.000262 2.42 100.63 139. D(C 0,C 9,C 8,C 7) -23.07 0.000235 1.93 -21.14 140. D(H 25,C 9,C 0,H 10) -1.11 0.000158 -0.13 -1.24 141. D(H 25,C 9,C 0,C 1) 179.17 -0.000240 0.70 179.87 142. D(C 8,C 9,C 0,H 10) 179.59 0.000180 -0.09 179.50 143. D(C 8,C 9,C 0,C 1) -0.14 -0.000218 0.75 0.61 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.391 %) Internal coordinates : 0.000 s ( 0.488 %) B/P matrices and projection : 0.002 s (34.093 %) Hessian update/contruction : 0.000 s ( 6.301 %) Making the step : 0.003 s (46.662 %) Converting the step to Cartesian: 0.000 s ( 2.638 %) Storing new data : 0.000 s ( 0.456 %) Checking convergence : 0.000 s ( 0.554 %) Final printing : 0.001 s ( 8.417 %) Total time : 0.006 s Time for energy+gradient : 6.218 s Time for complete geometry iter : 6.790 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.437021 0.669403 -0.521473 C -1.155374 1.449939 -0.455070 C -0.082772 0.901349 0.515328 C 1.339371 1.363340 0.076584 C 2.389978 0.254988 0.197814 C 2.002911 -0.966094 -0.661766 C 0.489631 -1.303980 -0.576358 C -0.150517 -0.643289 0.655559 C -1.573443 -1.134395 0.971461 C -2.633328 -0.500975 0.114119 H -3.240292 1.095670 -1.147357 H -0.737212 1.523374 -1.488439 H -1.385224 2.507572 -0.191940 H -0.299830 1.315335 1.524432 H 1.643555 2.263300 0.650321 H 1.299576 1.687865 -0.986867 H 3.388384 0.634032 -0.103774 H 2.492222 -0.042193 1.263457 H 2.611585 -1.840728 -0.350190 H 2.284533 -0.764854 -1.717344 H -0.038351 -0.956342 -1.489918 H 0.338314 -2.403050 -0.542530 H 0.472179 -0.928175 1.531357 H -1.803300 -0.924700 2.042863 H -1.610962 -2.242069 0.879349 H -3.604615 -1.015321 0.019872 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.605301 1.264988 -0.985440 1 C 6.0000 0 12.011 -2.183340 2.739987 -0.859957 2 C 6.0000 0 12.011 -0.156416 1.703303 0.973829 3 C 6.0000 0 12.011 2.531045 2.576338 0.144722 4 C 6.0000 0 12.011 4.516403 0.481858 0.373815 5 C 6.0000 0 12.011 3.784953 -1.825654 -1.250557 6 C 6.0000 0 12.011 0.925269 -2.464165 -1.089159 7 C 6.0000 0 12.011 -0.284437 -1.215640 1.238827 8 C 6.0000 0 12.011 -2.973376 -2.143695 1.835795 9 C 6.0000 0 12.011 -4.976269 -0.946706 0.215655 10 H 1.0000 0 1.008 -6.123264 2.070516 -2.168190 11 H 1.0000 0 1.008 -1.393128 2.878760 -2.812741 12 H 1.0000 0 1.008 -2.617695 4.738624 -0.362714 13 H 1.0000 0 1.008 -0.566597 2.485622 2.880759 14 H 1.0000 0 1.008 3.105869 4.277018 1.228929 15 H 1.0000 0 1.008 2.455843 3.189603 -1.864908 16 H 1.0000 0 1.008 6.403118 1.198146 -0.196104 17 H 1.0000 0 1.008 4.709616 -0.079733 2.387587 18 H 1.0000 0 1.008 4.935181 -3.478472 -0.661764 19 H 1.0000 0 1.008 4.317141 -1.445364 -3.245310 20 H 1.0000 0 1.008 -0.072473 -1.807225 -2.815538 21 H 1.0000 0 1.008 0.639320 -4.541106 -1.025233 22 H 1.0000 0 1.008 0.892289 -1.753997 2.893845 23 H 1.0000 0 1.008 -3.407743 -1.747431 3.860452 24 H 1.0000 0 1.008 -3.044277 -4.236896 1.661728 25 H 1.0000 0 1.008 -6.811735 -1.918678 0.037553 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502086505543 0.00000000 0.00000000 C 2 1 0 1.546964124650 115.78918948 0.00000000 C 3 2 1 1.558339450539 110.54949970 155.56056276 C 4 3 2 1.531963865293 112.89771685 221.59109342 C 5 4 3 1.542641465994 110.88592391 58.82879560 C 6 5 4 1.552892896640 112.71169933 318.36840211 C 7 6 5 1.537504980568 110.87332353 341.99395011 C 8 7 6 1.538081910043 114.36453660 191.07217133 C 1 2 3 1.346216551488 123.73215852 354.18304473 H 1 2 3 1.103937947719 116.44069937 175.18972009 H 2 1 3 1.117185437038 108.21813930 124.14332096 H 2 1 3 1.113847889388 109.13403952 236.11855863 H 3 2 1 1.112110404237 107.56894532 274.29659164 H 4 3 2 1.109789126132 110.18141005 96.90535215 H 4 3 2 1.112577055819 108.84123531 341.66210746 H 5 4 3 1.109704697736 110.38833493 181.19992398 H 5 4 3 1.111019795354 109.42268926 297.02452789 H 6 5 4 1.110201656788 109.24771677 195.33925682 H 6 5 4 1.110879217390 108.81246868 80.40807591 H 7 6 5 1.110949919875 110.47606327 103.02073695 H 7 6 5 1.109953178686 110.48592501 219.59220162 H 8 7 6 1.111725438009 106.73113346 307.87122204 H 9 8 7 1.115665436820 109.13691920 158.50816378 H 9 8 7 1.112130859569 109.40340257 44.06650048 H 10 1 2 1.103101150918 119.56611331 179.83242455 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.838532124935 0.00000000 0.00000000 C 2 1 0 2.923338534591 115.78918948 0.00000000 C 3 2 1 2.944834785205 110.54949970 155.56056276 C 4 3 2 2.894992152466 112.89771685 221.59109342 C 5 4 3 2.915169893560 110.88592391 58.82879560 C 6 5 4 2.934542289961 112.71169933 318.36840211 C 7 6 5 2.905463342813 110.87332353 341.99395011 C 8 7 6 2.906553581520 114.36453660 191.07217133 C 1 2 3 2.543980599265 123.73215852 354.18304473 H 1 2 3 2.086140390033 116.44069937 175.18972009 H 2 1 3 2.111174516807 108.21813930 124.14332096 H 2 1 3 2.104867465790 109.13403952 236.11855863 H 3 2 1 2.101584094693 107.56894532 274.29659164 H 4 3 2 2.097197514794 110.18141005 96.90535215 H 4 3 2 2.102465938383 108.84123531 341.66210746 H 5 4 3 2.097037968247 110.38833493 181.19992398 H 5 4 3 2.099523142584 109.42268926 297.02452789 H 6 5 4 2.097977084755 109.24771677 195.33925682 H 6 5 4 2.099257488731 108.81246868 80.40807591 H 7 6 5 2.099391097066 110.47606327 103.02073695 H 7 6 5 2.097507529191 110.48592501 219.59220162 H 8 7 6 2.100856613951 106.73113346 307.87122204 H 9 8 7 2.108302132672 109.13691920 158.50816378 H 9 8 7 2.101622749668 109.40340257 44.06650048 H 10 1 2 2.084559073249 119.56611331 179.83242455 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5563 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13986 la=0 lb=0: 1862 shell pairs la=1 lb=0: 2102 shell pairs la=1 lb=1: 619 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.020060439039 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.533e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110274 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8631440562235184 0.00e+00 5.82e-04 5.95e-03 1.83e-02 0.700 0.2 2 -389.8638161929744683 -6.72e-04 5.36e-04 5.44e-03 1.42e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8643361962456311 -5.20e-04 4.18e-04 4.13e-03 1.03e-02 0.700 0.2 4 -389.8647059509316932 -3.70e-04 1.04e-03 9.92e-03 7.35e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8655725504336260 -8.67e-04 4.57e-05 2.54e-04 1.24e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8655732106851701 -6.60e-07 4.22e-05 2.72e-04 7.75e-05 0.2 7 -389.8655733512708821 -1.41e-07 1.69e-05 8.87e-05 2.15e-05 0.2 8 -389.8655733848706859 -3.36e-08 1.11e-05 7.14e-05 2.11e-05 0.2 9 -389.8655734033666249 -1.85e-08 2.60e-06 2.02e-05 3.66e-06 0.2 10 -389.8655733943998030 8.97e-09 1.64e-06 1.56e-05 9.99e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86557340092372 Eh -10608.78159 eV Components: Nuclear Repulsion : 556.02006043903873 Eh 15130.07504 eV Electronic Energy : -945.88563383996245 Eh -25738.85663 eV One Electron Energy: -1627.78433912583705 Eh -44294.26374 eV Two Electron Energy: 681.89870528587460 Eh 18555.40711 eV Virial components: Potential Energy : -774.84129498883203 Eh -21084.50355 eV Kinetic Energy : 384.97572158790825 Eh 10475.72196 eV Virial Ratio : 2.01270171478047 DFT components: N(Alpha) : 38.000064526708 electrons N(Beta) : 38.000064526708 electrons N(Total) : 76.000129053415 electrons E(X) : -57.069139488317 Eh E(C) : -2.517169879971 Eh E(XC) : -59.586309368288 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.9668e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5553e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6419e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2438e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9937e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9113e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028181529 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.893754929595 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000567891 0.000225625 -0.000196222 2 C : -0.000282304 0.000516873 -0.000189438 3 C : 0.000004572 0.000329076 0.000175881 4 C : 0.000371561 0.000453188 0.000033342 5 C : 0.000544652 0.000064563 0.000077448 6 C : 0.000460150 -0.000300633 -0.000215820 7 C : 0.000216393 -0.000515979 -0.000242017 8 C : -0.000029910 -0.000239465 0.000240507 9 C : -0.000340562 -0.000371148 0.000333127 10 C : -0.000590824 -0.000148889 0.000032137 11 H : -0.000116891 0.000047059 -0.000064043 12 H : -0.000090113 0.000145742 -0.000104921 13 H : -0.000077434 0.000148493 -0.000028112 14 H : -0.000002170 0.000125216 0.000109676 15 H : 0.000099869 0.000135405 0.000043609 16 H : 0.000101768 0.000124209 -0.000027386 17 H : 0.000128312 0.000029071 -0.000001193 18 H : 0.000145839 0.000016191 0.000041139 19 H : 0.000105619 -0.000085424 -0.000039138 20 H : 0.000108950 -0.000068051 -0.000087769 21 H : 0.000052618 -0.000129008 -0.000117189 22 H : 0.000047057 -0.000172676 -0.000061150 23 H : 0.000015482 -0.000083316 0.000105211 24 H : -0.000089013 -0.000081814 0.000123002 25 H : -0.000082986 -0.000119995 0.000066416 26 H : -0.000132743 -0.000044313 -0.000007098 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 ... 0.0018918927 RMS gradient ... 0.0002142147 MAX gradient ... 0.0005908243 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000321121 -0.001111489 0.000076099 2 C : 0.000622356 -0.000414052 0.001350539 3 C : 0.000547992 0.000976268 0.000109625 4 C : 0.000152750 -0.000905853 -0.000900543 5 C : 0.001251633 0.000227706 -0.000027187 6 C : -0.001261730 -0.000380654 0.000383073 7 C : 0.000021772 -0.000762810 0.000015455 8 C : -0.000711731 0.000724872 -0.000424518 9 C : -0.000403747 -0.000224433 0.000245490 10 C : -0.000142562 -0.000197174 0.000448280 11 H : 0.000481731 0.000226797 -0.000437600 12 H : -0.000209758 0.001092528 -0.000558172 13 H : -0.000594013 -0.000104925 0.000017973 14 H : 0.000204062 -0.000168991 0.000202245 15 H : -0.000670122 0.000201285 -0.000147242 16 H : -0.000249400 0.000007603 0.000117832 17 H : -0.000021932 0.000037085 0.000226324 18 H : -0.000094153 0.000239699 -0.000181188 19 H : -0.000054204 0.000040245 -0.000216439 20 H : 0.000377738 0.000275767 0.000140923 21 H : 0.000306304 -0.000001628 -0.000010414 22 H : -0.000100901 -0.000012022 -0.000135319 23 H : -0.000337757 -0.000421166 0.000020846 24 H : 0.000228412 0.000536305 -0.000058359 25 H : 0.000286978 -0.000035053 -0.000017014 26 H : 0.000049160 0.000154089 -0.000240709 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004188466 0.0002838210 0.0006136669 Norm of the Cartesian gradient ... 0.0041150266 RMS gradient ... 0.0004659350 MAX gradient ... 0.0013505388 ------- TIMINGS ------- Total SCF gradient time .... 1.538 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.066 sec ( 4.3%) RI-J Coulomb gradient .... 0.292 sec ( 19.0%) XC gradient .... 1.132 sec ( 73.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.893754930 Eh Current gradient norm .... 0.004115027 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.733064746 Lowest eigenvalues of augmented Hessian: -0.001505958 0.001549941 0.004139125 0.015430607 0.022186237 Length of the computed step .... 0.927829181 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000850 iter: 5 x= -0.004567 g= 74.065702 f(x)= 0.053350 iter: 10 x= -0.004846 g= 38.062340 f(x)= 0.000000 The output lambda is .... -0.004846 (10 iterations) The final length of the internal step .... 0.311111111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0260164181 Transforming coordinates: Iter 0: RMS(Cart)= 0.0516723489 RMS(Int)= 0.7417265125 Iter 5: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000166 done Storing new coordinates .... done The predicted energy change is .... -0.000507543 Previously predicted energy change .... -0.000796415 Actually observed energy change .... -0.000776335 Ratio of predicted to observed change .... 0.974786318 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007763346 0.0000050000 NO RMS gradient 0.0002806781 0.0001000000 NO MAX gradient 0.0008746863 0.0003000000 NO RMS step 0.0260164181 0.0020000000 NO MAX step 0.0783941931 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.41 Max(Dihed) 4.49 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) 1.5021 -0.000170 -0.0005 1.5016 2. B(C 2,C 1) 1.5470 -0.000563 -0.0024 1.5446 3. B(C 3,C 2) 1.5583 -0.000345 0.0004 1.5587 4. B(C 4,C 3) 1.5320 0.000296 -0.0001 1.5318 5. B(C 5,C 4) 1.5426 0.000413 -0.0012 1.5414 6. B(C 6,C 5) 1.5529 -0.000128 0.0007 1.5536 7. B(C 7,C 2) 1.5525 0.000219 -0.0009 1.5516 8. B(C 7,C 6) 1.5375 0.000236 -0.0006 1.5369 9. B(C 8,C 7) 1.5381 -0.000192 -0.0005 1.5376 10. B(C 9,C 8) 1.5032 -0.000362 0.0001 1.5033 11. B(C 9,C 0) 1.3462 -0.000232 -0.0000 1.3462 12. B(H 10,C 0) 1.1039 -0.000013 -0.0000 1.1039 13. B(H 11,C 1) 1.1172 0.000508 -0.0002 1.1170 14. B(H 12,C 1) 1.1138 0.000031 -0.0003 1.1136 15. B(H 13,C 2) 1.1121 0.000082 -0.0000 1.1121 16. B(H 14,C 3) 1.1098 -0.000095 0.0002 1.1100 17. B(H 15,C 3) 1.1126 -0.000108 0.0001 1.1126 18. B(H 16,C 4) 1.1097 -0.000071 0.0002 1.1099 19. B(H 17,C 4) 1.1110 -0.000241 0.0001 1.1111 20. B(H 18,C 5) 1.1102 -0.000121 0.0001 1.1103 21. B(H 19,C 5) 1.1109 0.000012 -0.0001 1.1108 22. B(H 20,C 6) 1.1109 -0.000133 0.0001 1.1110 23. B(H 21,C 6) 1.1100 0.000021 0.0000 1.1100 24. B(H 22,C 7) 1.1117 -0.000067 0.0001 1.1118 25. B(H 23,C 8) 1.1157 -0.000007 0.0000 1.1157 26. B(H 24,C 8) 1.1121 0.000027 0.0004 1.1125 27. B(H 25,C 9) 1.1031 -0.000096 0.0002 1.1033 28. A(C 1,C 0,H 10) 116.44 -0.000875 0.20 116.64 29. A(C 9,C 0,H 10) 119.82 0.000320 -0.05 119.77 30. A(C 1,C 0,C 9) 123.73 0.000557 -0.15 123.58 31. A(H 11,C 1,H 12) 103.49 -0.000336 0.16 103.65 32. A(C 2,C 1,H 12) 109.37 0.000484 -0.10 109.27 33. A(C 2,C 1,H 11) 110.12 0.000378 -0.17 109.95 34. A(C 0,C 1,H 11) 108.22 -0.000169 0.10 108.32 35. A(C 0,C 1,C 2) 115.79 -0.000128 -0.32 115.47 36. A(C 0,C 1,H 12) 109.13 -0.000264 0.41 109.55 37. A(C 7,C 2,H 13) 106.25 0.000092 0.04 106.29 38. A(C 1,C 2,H 13) 107.57 0.000097 -0.03 107.54 39. A(C 3,C 2,H 13) 108.86 0.000034 0.20 109.05 40. A(C 1,C 2,C 7) 112.29 -0.000189 -0.36 111.92 41. A(C 1,C 2,C 3) 110.55 -0.000245 0.11 110.65 42. A(C 3,C 2,C 7) 111.11 0.000228 0.07 111.18 43. A(H 14,C 3,H 15) 105.51 0.000015 -0.16 105.35 44. A(C 4,C 3,H 15) 108.13 0.000324 -0.06 108.08 45. A(C 2,C 3,H 14) 110.18 -0.000409 0.27 110.45 46. A(C 2,C 3,C 4) 112.90 0.000044 0.08 112.98 47. A(C 4,C 3,H 14) 110.97 0.000249 -0.18 110.79 48. A(C 2,C 3,H 15) 108.84 -0.000219 0.03 108.87 49. A(C 5,C 4,H 16) 110.16 0.000290 -0.14 110.02 50. A(C 3,C 4,H 16) 110.39 0.000184 -0.21 110.18 51. A(C 3,C 4,C 5) 110.89 -0.000363 0.25 111.14 52. A(H 16,C 4,H 17) 105.62 -0.000118 -0.06 105.56 53. A(C 5,C 4,H 17) 110.23 0.000178 -0.04 110.20 54. A(C 3,C 4,H 17) 109.42 -0.000156 0.17 109.59 55. A(C 4,C 5,C 6) 112.71 0.000577 -0.05 112.66 56. A(H 18,C 5,H 19) 105.69 -0.000214 0.01 105.70 57. A(C 6,C 5,H 19) 109.80 0.000464 0.02 109.82 58. A(C 4,C 5,H 19) 108.81 -0.000650 0.16 108.97 59. A(C 6,C 5,H 18) 110.33 -0.000165 -0.04 110.29 60. A(C 4,C 5,H 18) 109.25 -0.000072 -0.12 109.12 61. A(H 20,C 6,H 21) 105.67 -0.000112 -0.06 105.61 62. A(C 5,C 6,H 21) 110.49 0.000226 -0.07 110.42 63. A(C 7,C 6,H 20) 109.06 0.000245 -0.06 109.00 64. A(C 5,C 6,H 20) 110.48 -0.000218 0.19 110.67 65. A(C 7,C 6,H 21) 110.14 0.000222 -0.07 110.07 66. A(C 5,C 6,C 7) 110.87 -0.000346 0.06 110.93 67. A(C 8,C 7,H 22) 105.94 -0.000687 0.15 106.08 68. A(C 6,C 7,H 22) 106.73 0.000251 0.13 106.86 69. A(C 2,C 7,H 22) 107.56 0.000271 0.01 107.56 70. A(C 6,C 7,C 8) 114.36 -0.000197 0.13 114.49 71. A(C 2,C 7,C 8) 112.12 0.000212 -0.20 111.93 72. A(C 2,C 7,C 6) 109.69 0.000152 -0.17 109.53 73. A(H 23,C 8,H 24) 105.06 0.000104 -0.19 104.87 74. A(C 7,C 8,C 9) 113.62 -0.000086 0.26 113.88 75. A(C 9,C 8,H 24) 110.41 0.000297 -0.13 110.28 76. A(C 7,C 8,H 24) 109.40 -0.000296 0.01 109.41 77. A(C 9,C 8,H 23) 108.86 0.000182 -0.10 108.76 78. A(C 7,C 8,H 23) 109.14 -0.000188 0.12 109.25 79. A(C 0,C 9,C 8) 122.19 -0.000394 0.30 122.50 80. A(C 8,C 9,H 25) 118.23 0.000461 -0.29 117.94 81. A(C 0,C 9,H 25) 119.57 -0.000067 -0.02 119.55 82. D(C 2,C 1,C 0,H 10) 175.19 0.000223 -3.32 171.87 83. D(H 11,C 1,C 0,H 10) -60.67 0.000496 -3.70 -64.37 84. D(H 11,C 1,C 0,C 9) 118.33 0.000642 -4.27 114.05 85. D(C 2,C 1,C 0,C 9) -5.82 0.000370 -3.89 -9.71 86. D(H 12,C 1,C 0,C 9) -129.70 0.000033 -3.86 -133.56 87. D(C 7,C 2,C 1,H 12) 154.61 -0.000485 4.46 159.08 88. D(C 3,C 2,C 1,C 0) 155.56 -0.000458 4.13 159.70 89. D(C 3,C 2,C 1,H 11) 32.41 -0.000444 4.39 36.81 90. D(C 7,C 2,C 1,H 11) -92.30 -0.000417 4.49 -87.81 91. D(C 3,C 2,C 1,H 12) -80.68 -0.000512 4.37 -76.31 92. D(C 7,C 2,C 1,C 0) 30.85 -0.000432 4.23 35.08 93. D(H 14,C 3,C 2,C 1) 96.91 -0.000287 2.80 99.70 94. D(C 4,C 3,C 2,C 7) -13.03 -0.000499 2.46 -10.57 95. D(C 4,C 3,C 2,C 1) -138.41 -0.000240 2.82 -135.59 96. D(C 4,C 3,C 2,H 13) 103.64 -0.000235 2.69 106.33 97. D(H 14,C 3,C 2,H 13) -21.04 -0.000282 2.66 -18.38 98. D(H 14,C 3,C 2,C 7) -137.72 -0.000545 2.44 -135.28 99. D(H 16,C 4,C 3,H 14) -54.54 -0.000167 -1.02 -55.56 100. D(C 5,C 4,C 3,H 15) -61.65 -0.000074 -1.19 -62.84 101. D(H 16,C 4,C 3,C 2) -178.80 0.000147 -1.30 -180.10 102. D(C 5,C 4,C 3,H 14) -176.91 -0.000415 -0.86 -177.78 103. D(C 5,C 4,C 3,C 2) 58.83 -0.000100 -1.14 57.68 104. D(H 16,C 4,C 3,H 15) 60.72 0.000173 -1.35 59.38 105. D(H 18,C 5,C 4,H 17) -43.33 -0.000163 -0.62 -43.95 106. D(H 18,C 5,C 4,H 16) 72.84 -0.000030 -0.79 72.04 107. D(H 18,C 5,C 4,C 3) -164.66 0.000156 -0.98 -165.65 108. D(C 6,C 5,C 4,H 17) 79.70 -0.000031 -0.77 78.93 109. D(C 6,C 5,C 4,H 16) -164.13 0.000103 -0.94 -165.07 110. D(C 6,C 5,C 4,C 3) -41.63 0.000289 -1.13 -42.76 111. D(C 7,C 6,C 5,H 18) 104.42 0.000154 1.40 105.82 112. D(C 7,C 6,C 5,C 4) -18.01 -0.000038 1.60 -16.41 113. D(H 20,C 6,C 5,H 19) -18.46 0.000004 1.49 -16.97 114. D(H 20,C 6,C 5,H 18) -134.56 0.000087 1.49 -133.06 115. D(H 20,C 6,C 5,C 4) 103.02 -0.000106 1.69 104.71 116. D(C 7,C 6,C 5,H 19) -139.49 0.000072 1.40 -138.09 117. D(C 8,C 7,C 6,H 20) 69.21 0.000282 -0.86 68.36 118. D(C 8,C 7,C 6,C 5) -168.93 -0.000051 -0.61 -169.54 119. D(C 2,C 7,C 6,H 21) -173.28 -0.000106 -0.40 -173.68 120. D(C 2,C 7,C 6,H 20) -57.74 0.000023 -0.54 -58.29 121. D(C 2,C 7,C 6,C 5) 64.11 -0.000310 -0.30 63.81 122. D(C 8,C 7,C 2,H 13) 66.58 0.000083 -1.98 64.60 123. D(C 8,C 7,C 2,C 3) -175.16 0.000302 -1.68 -176.84 124. D(C 8,C 7,C 2,C 1) -50.76 0.000012 -1.77 -52.53 125. D(C 6,C 7,C 2,H 13) -165.21 0.000108 -2.14 -167.35 126. D(C 6,C 7,C 2,C 3) -46.95 0.000326 -1.83 -48.78 127. D(C 8,C 7,C 6,H 21) -46.33 0.000153 -0.71 -47.03 128. D(C 6,C 7,C 2,C 1) 77.45 0.000037 -1.92 75.53 129. D(H 23,C 8,C 7,H 22) 41.25 0.000269 -1.56 39.69 130. D(H 23,C 8,C 7,C 6) 158.51 0.000019 -1.28 157.23 131. D(H 23,C 8,C 7,C 2) -75.80 0.000245 -1.58 -77.38 132. D(C 9,C 8,C 7,H 22) 162.93 0.000308 -1.43 161.50 133. D(C 9,C 8,C 7,C 6) -79.81 0.000057 -1.15 -80.96 134. D(C 9,C 8,C 7,C 2) 45.88 0.000284 -1.45 44.43 135. D(H 25,C 9,C 8,H 23) -78.61 -0.000295 2.46 -76.15 136. D(H 25,C 9,C 8,C 7) 159.56 -0.000127 2.21 161.77 137. D(C 0,C 9,C 8,H 24) -144.53 0.000080 2.00 -142.53 138. D(C 0,C 9,C 8,H 23) 100.64 -0.000311 2.35 102.99 139. D(C 0,C 9,C 8,C 7) -21.20 -0.000144 2.10 -19.09 140. D(H 25,C 9,C 0,H 10) -1.21 -0.000018 -0.15 -1.36 141. D(H 25,C 9,C 0,C 1) 179.83 -0.000159 0.44 180.27 142. D(C 8,C 9,C 0,H 10) 179.56 -0.000005 -0.04 179.52 143. D(C 8,C 9,C 0,C 1) 0.60 -0.000145 0.55 1.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.397 %) Internal coordinates : 0.000 s ( 0.412 %) B/P matrices and projection : 0.002 s (31.574 %) Hessian update/contruction : 0.001 s ( 9.481 %) Making the step : 0.003 s (45.480 %) Converting the step to Cartesian: 0.000 s ( 3.057 %) Storing new data : 0.000 s ( 0.794 %) Checking convergence : 0.000 s ( 0.720 %) Final printing : 0.001 s ( 8.085 %) Total time : 0.007 s Time for energy+gradient : 6.964 s Time for complete geometry iter : 7.558 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.442695 0.676120 -0.510838 C -1.139994 1.422642 -0.495608 C -0.090143 0.898889 0.508550 C 1.340308 1.370869 0.108101 C 2.385678 0.255365 0.207058 C 1.999448 -0.947665 -0.676139 C 0.489675 -1.301245 -0.579284 C -0.150007 -0.644388 0.654094 C -1.571504 -1.136379 0.973014 C -2.640955 -0.485428 0.140353 H -3.256497 1.111494 -1.116459 H -0.717139 1.413372 -1.529420 H -1.330594 2.502144 -0.299664 H -0.344149 1.316992 1.507248 H 1.643028 2.249905 0.714462 H 1.319225 1.732134 -0.944037 H 3.384379 0.638783 -0.088720 H 2.490572 -0.064156 1.266022 H 2.619349 -1.823261 -0.390127 H 2.266484 -0.722036 -1.730521 H -0.050646 -0.964508 -1.489777 H 0.351088 -2.401819 -0.539796 H 0.476281 -0.923810 1.529231 H -1.792420 -0.949862 2.050608 H -1.614330 -2.242291 0.860000 H -3.624446 -0.981864 0.081139 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.616025 1.277681 -0.965344 1 C 6.0000 0 12.011 -2.154276 2.688405 -0.936563 2 C 6.0000 0 12.011 -0.170345 1.698654 0.961021 3 C 6.0000 0 12.011 2.532816 2.590566 0.204282 4 C 6.0000 0 12.011 4.508278 0.482570 0.391283 5 C 6.0000 0 12.011 3.778409 -1.790827 -1.277717 6 C 6.0000 0 12.011 0.925351 -2.458997 -1.094688 7 C 6.0000 0 12.011 -0.283472 -1.217716 1.236059 8 C 6.0000 0 12.011 -2.969712 -2.147444 1.838730 9 C 6.0000 0 12.011 -4.990681 -0.917326 0.265229 10 H 1.0000 0 1.008 -6.153887 2.100420 -2.109802 11 H 1.0000 0 1.008 -1.355197 2.670886 -2.890184 12 H 1.0000 0 1.008 -2.514459 4.728367 -0.566283 13 H 1.0000 0 1.008 -0.650347 2.488754 2.848286 14 H 1.0000 0 1.008 3.104874 4.251704 1.350138 15 H 1.0000 0 1.008 2.492974 3.273259 -1.783972 16 H 1.0000 0 1.008 6.395550 1.207126 -0.167657 17 H 1.0000 0 1.008 4.706500 -0.121237 2.392434 18 H 1.0000 0 1.008 4.949852 -3.445464 -0.737233 19 H 1.0000 0 1.008 4.283033 -1.364450 -3.270211 20 H 1.0000 0 1.008 -0.095706 -1.822655 -2.815271 21 H 1.0000 0 1.008 0.663459 -4.538780 -1.020066 22 H 1.0000 0 1.008 0.900041 -1.745747 2.889828 23 H 1.0000 0 1.008 -3.387183 -1.794978 3.875087 24 H 1.0000 0 1.008 -3.050641 -4.237316 1.625165 25 H 1.0000 0 1.008 -6.849210 -1.855453 0.153330 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.501518621565 0.00000000 0.00000000 C 2 1 0 1.544292379413 115.32711580 0.00000000 C 3 2 1 1.558625543404 110.74176723 159.67920221 C 4 3 2 1.531971922338 112.90234248 224.44451214 C 5 4 3 1.541587313626 111.11663002 57.69348568 C 6 5 4 1.553645539232 112.66551074 317.25793021 C 7 6 5 1.536840040641 110.93073489 343.57551026 C 8 7 6 1.537666219370 114.48682624 190.40678945 C 1 2 3 1.346310068181 123.49085777 350.31230490 H 1 2 3 1.103902353010 116.68403839 171.90111145 H 2 1 3 1.116986431528 108.35637330 123.72982131 H 2 1 3 1.113573334788 109.58796287 236.16655038 H 3 2 1 1.112082069095 107.52704202 278.73955671 H 4 3 2 1.109963078826 110.47285693 99.73623116 H 4 3 2 1.112633436235 108.89819972 344.49960822 H 5 4 3 1.109909025226 110.19680054 179.90888609 H 5 4 3 1.111080945899 109.59587566 295.66295417 H 6 5 4 1.110292255520 109.14497613 194.36582971 H 6 5 4 1.110827834663 108.96941516 79.39965482 H 7 6 5 1.111006659403 110.64236640 104.69018290 H 7 6 5 1.109967696715 110.43863410 221.24868507 H 8 7 6 1.111835555294 106.84683494 307.53768223 H 9 8 7 1.115706420923 109.26134631 157.24810417 H 9 8 7 1.112496523005 109.42565704 42.94632973 H 10 1 2 1.103272144764 119.57273820 180.28203995 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.837458979740 0.00000000 0.00000000 C 2 1 0 2.918289667793 115.32711580 0.00000000 C 3 2 1 2.945375422368 110.74176723 159.67920221 C 4 3 2 2.895007378076 112.90234248 224.44451214 C 5 4 3 2.913177834281 111.11663002 57.69348568 C 6 5 4 2.935964578336 112.66551074 317.25793021 C 7 6 5 2.904206788455 110.93073489 343.57551026 C 8 7 6 2.905768039992 114.48682624 190.40678945 C 1 2 3 2.544157320204 123.49085777 350.31230490 H 1 2 3 2.086073125781 116.68403839 171.90111145 H 2 1 3 2.110798450894 108.35637330 123.72982131 H 2 1 3 2.104348632787 109.58796287 236.16655038 H 3 2 1 2.101530549034 107.52704202 278.73955671 H 4 3 2 2.097526237746 110.47285693 99.73623116 H 4 3 2 2.102572481928 108.89819972 344.49960822 H 5 4 3 2.097424091245 110.19680054 179.90888609 H 5 4 3 2.099638700367 109.59587566 295.66295417 H 6 5 4 2.098148291546 109.14497613 194.36582971 H 6 5 4 2.099160389450 108.96941516 79.39965482 H 7 6 5 2.099498319234 110.64236640 104.69018290 H 7 6 5 2.097534964291 110.43863410 221.24868507 H 8 7 6 2.101064705463 106.84683494 307.53768223 H 9 8 7 2.108379581401 109.26134631 157.24810417 H 9 8 7 2.102313753420 109.42565704 42.94632973 H 10 1 2 2.084882204788 119.57273820 180.28203995 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5564 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14007 la=0 lb=0: 1864 shell pairs la=1 lb=0: 2100 shell pairs la=1 lb=1: 619 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.323042396417 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.568e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110258 Total number of batches ... 1736 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8632369517800953 0.00e+00 5.98e-04 6.11e-03 2.02e-02 0.700 0.3 2 -389.8640059413858125 -7.69e-04 5.55e-04 5.57e-03 1.56e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8646017804566100 -5.96e-04 4.35e-04 4.22e-03 1.14e-02 0.700 0.2 4 -389.8650257489258593 -4.24e-04 1.08e-03 1.01e-02 8.07e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8660190055717294 -9.93e-04 4.61e-05 2.76e-04 1.35e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8660197406185262 -7.35e-07 4.23e-05 3.06e-04 8.88e-05 0.3 7 -389.8660199393779067 -1.99e-07 8.68e-06 5.81e-05 1.33e-05 0.2 8 -389.8660199328379576 6.54e-09 5.02e-06 4.28e-05 3.07e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86601994767693 Eh -10608.79374 eV Components: Nuclear Repulsion : 556.32304239641724 Eh 15138.31960 eV Electronic Energy : -946.18906234409417 Eh -25747.11334 eV One Electron Energy: -1628.38545105894809 Eh -44310.62083 eV Two Electron Energy: 682.19638871485392 Eh 18563.50749 eV Virial components: Potential Energy : -774.84660212118672 Eh -21084.64797 eV Kinetic Energy : 384.98058217350979 Eh 10475.85422 eV Virial Ratio : 2.01269008880028 DFT components: N(Alpha) : 38.000091060196 electrons N(Beta) : 38.000091060196 electrons N(Total) : 76.000182120391 electrons E(X) : -57.070532302920 Eh E(C) : -2.517408165626 Eh E(XC) : -59.587940468546 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.5399e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2834e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0166e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3453e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.0666e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3506e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028213885 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.894233832521 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000565619 0.000228022 -0.000193565 2 C : -0.000281636 0.000508500 -0.000205874 3 C : 0.000001093 0.000327224 0.000172672 4 C : 0.000370660 0.000455810 0.000045645 5 C : 0.000546569 0.000063645 0.000081675 6 C : 0.000463661 -0.000299483 -0.000219564 7 C : 0.000214908 -0.000515021 -0.000243498 8 C : -0.000030075 -0.000239300 0.000239280 9 C : -0.000339988 -0.000371590 0.000333905 10 C : -0.000590494 -0.000143204 0.000040681 11 H : -0.000117331 0.000047782 -0.000062178 12 H : -0.000092530 0.000142169 -0.000109272 13 H : -0.000076082 0.000148487 -0.000034175 14 H : -0.000004998 0.000124137 0.000106878 15 H : 0.000099310 0.000135481 0.000047964 16 H : 0.000100251 0.000126517 -0.000023543 17 H : 0.000128556 0.000029129 -0.000000386 18 H : 0.000146105 0.000015499 0.000041984 19 H : 0.000105701 -0.000084707 -0.000040747 20 H : 0.000111393 -0.000067997 -0.000089659 21 H : 0.000051468 -0.000129150 -0.000117498 22 H : 0.000047176 -0.000173320 -0.000061122 23 H : 0.000016007 -0.000082958 0.000104864 24 H : -0.000088517 -0.000082210 0.000123643 25 H : -0.000082911 -0.000120637 0.000065965 26 H : -0.000132678 -0.000042824 -0.000004073 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 ... 0.0018921133 RMS gradient ... 0.0002142396 MAX gradient ... 0.0005904937 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000374932 -0.000905458 0.000629231 2 C : 0.000235226 -0.000810412 0.000767668 3 C : 0.000159157 0.000831598 -0.000359851 4 C : 0.000291088 -0.001158448 -0.000438365 5 C : 0.000306429 -0.000122858 0.000358012 6 C : -0.000771155 -0.000056297 0.000266670 7 C : 0.000048013 0.000070807 -0.000047416 8 C : -0.000784041 0.000331062 -0.000704022 9 C : -0.000067029 0.000143184 0.000267694 10 C : -0.000134715 0.000082346 0.000153948 11 H : 0.000439144 0.000230249 -0.000451979 12 H : -0.000235318 0.000820954 -0.000231836 13 H : -0.000348845 -0.000034521 0.000012208 14 H : 0.000121134 -0.000398244 0.000170740 15 H : -0.000370329 0.000431121 -0.000380733 16 H : -0.000038790 0.000132190 0.000171050 17 H : -0.000048273 0.000078417 0.000068541 18 H : 0.000081968 0.000138720 -0.000076265 19 H : -0.000004546 0.000012142 -0.000036454 20 H : 0.000328669 0.000037857 0.000064521 21 H : -0.000000213 0.000000216 0.000036158 22 H : -0.000044022 0.000016801 -0.000150916 23 H : -0.000059797 -0.000210804 0.000104480 24 H : 0.000163585 0.000369216 0.000018208 25 H : 0.000280850 -0.000049064 0.000050064 26 H : 0.000076879 0.000019227 -0.000261354 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003868242 -0.0000186415 0.0004778669 Norm of the Cartesian gradient ... 0.0031695401 RMS gradient ... 0.0003588797 MAX gradient ... 0.0011584476 ------- TIMINGS ------- Total SCF gradient time .... 1.589 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.082 sec ( 5.2%) RI-J Coulomb gradient .... 0.283 sec ( 17.8%) XC gradient .... 1.168 sec ( 73.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.894233833 Eh Current gradient norm .... 0.003169540 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.829281927 Lowest eigenvalues of augmented Hessian: -0.000823922 0.001466137 0.003263790 0.014809654 0.018449142 Length of the computed step .... 0.673872712 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000199 iter: 5 x= -0.001577 g= 178.832477 f(x)= 0.002298 The output lambda is .... -0.001577 (8 iterations) The final length of the internal step .... 0.466666667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0390246271 Transforming coordinates: Iter 0: RMS(Cart)= 0.0759541612 RMS(Int)= 0.0389034838 Iter 5: RMS(Cart)= 0.0000002187 RMS(Int)= 0.0000001515 done Storing new coordinates .... done The predicted energy change is .... -0.000465428 Previously predicted energy change .... -0.000507543 Actually observed energy change .... -0.000478903 Ratio of predicted to observed change .... 0.943571919 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004789029 0.0000050000 NO RMS gradient 0.0002142552 0.0001000000 NO MAX gradient 0.0008250944 0.0003000000 NO RMS step 0.0390246271 0.0020000000 NO MAX step 0.1129883893 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0034 Max(Angles) 0.59 Max(Dihed) 6.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5015 -0.000456 0.0003 1.5019 2. B(C 2,C 1) 1.5443 -0.000602 -0.0034 1.5409 3. B(C 3,C 2) 1.5586 -0.000146 0.0013 1.5599 4. B(C 4,C 3) 1.5320 -0.000013 0.0011 1.5331 5. B(C 5,C 4) 1.5416 0.000000 -0.0002 1.5414 6. B(C 6,C 5) 1.5536 -0.000186 0.0015 1.5552 7. B(C 7,C 2) 1.5513 -0.000214 -0.0011 1.5502 8. B(C 7,C 6) 1.5368 -0.000116 0.0007 1.5375 9. B(C 8,C 7) 1.5377 -0.000418 0.0018 1.5394 10. B(C 9,C 8) 1.5036 -0.000321 0.0008 1.5043 11. B(C 9,C 0) 1.3463 -0.000504 0.0010 1.3473 12. B(H 10,C 0) 1.1039 0.000015 -0.0000 1.1039 13. B(H 11,C 1) 1.1170 0.000116 0.0010 1.1180 14. B(H 12,C 1) 1.1136 0.000032 -0.0002 1.1133 15. B(H 13,C 2) 1.1121 -0.000023 0.0002 1.1123 16. B(H 14,C 3) 1.1100 0.000033 -0.0003 1.1097 17. B(H 15,C 3) 1.1126 -0.000123 0.0001 1.1128 18. B(H 16,C 4) 1.1099 -0.000036 0.0001 1.1100 19. B(H 17,C 4) 1.1111 -0.000103 -0.0000 1.1111 20. B(H 18,C 5) 1.1103 -0.000022 -0.0001 1.1102 21. B(H 19,C 5) 1.1108 0.000028 -0.0001 1.1107 22. B(H 20,C 6) 1.1110 -0.000025 0.0000 1.1111 23. B(H 21,C 6) 1.1100 -0.000017 -0.0001 1.1099 24. B(H 22,C 7) 1.1118 0.000100 -0.0005 1.1114 25. B(H 23,C 8) 1.1157 0.000044 -0.0002 1.1155 26. B(H 24,C 8) 1.1125 0.000033 0.0003 1.1128 27. B(H 25,C 9) 1.1033 -0.000064 0.0003 1.1036 28. A(C 1,C 0,H 10) 116.68 -0.000825 0.23 116.92 29. A(C 9,C 0,H 10) 119.81 0.000350 -0.02 119.78 30. A(C 1,C 0,C 9) 123.49 0.000476 -0.22 123.27 31. A(H 11,C 1,H 12) 103.63 -0.000251 0.02 103.66 32. A(C 2,C 1,H 12) 109.31 0.000232 0.14 109.46 33. A(C 2,C 1,H 11) 109.98 0.000284 -0.01 109.96 34. A(C 0,C 1,H 11) 108.36 -0.000112 -0.04 108.31 35. A(C 0,C 1,C 2) 115.33 -0.000003 -0.52 114.80 36. A(C 0,C 1,H 12) 109.59 -0.000181 0.48 110.07 37. A(C 7,C 2,H 13) 106.32 -0.000104 0.24 106.56 38. A(C 1,C 2,H 13) 107.53 0.000083 -0.09 107.44 39. A(C 3,C 2,H 13) 109.06 0.000025 0.17 109.23 40. A(C 1,C 2,C 7) 111.85 -0.000251 -0.59 111.26 41. A(C 1,C 2,C 3) 110.74 0.000160 0.02 110.76 42. A(C 3,C 2,C 7) 111.15 0.000081 0.22 111.37 43. A(H 14,C 3,H 15) 105.34 -0.000190 0.17 105.51 44. A(C 4,C 3,H 15) 108.09 0.000230 0.01 108.10 45. A(C 2,C 3,H 14) 110.47 -0.000188 0.09 110.57 46. A(C 2,C 3,C 4) 112.90 -0.000039 0.06 112.97 47. A(C 4,C 3,H 14) 110.81 0.000193 -0.32 110.49 48. A(C 2,C 3,H 15) 108.90 -0.000010 -0.02 108.88 49. A(C 5,C 4,H 16) 110.02 0.000153 -0.08 109.94 50. A(C 3,C 4,H 16) 110.20 0.000032 -0.16 110.04 51. A(C 3,C 4,C 5) 111.12 -0.000320 0.34 111.46 52. A(H 16,C 4,H 17) 105.57 -0.000112 -0.01 105.56 53. A(C 5,C 4,H 17) 110.20 0.000222 -0.11 110.08 54. A(C 3,C 4,H 17) 109.60 0.000039 0.02 109.62 55. A(C 4,C 5,C 6) 112.67 0.000308 0.15 112.81 56. A(H 18,C 5,H 19) 105.69 -0.000209 0.03 105.73 57. A(C 6,C 5,H 19) 109.82 0.000395 -0.03 109.79 58. A(C 4,C 5,H 19) 108.97 -0.000365 -0.15 108.82 59. A(C 6,C 5,H 18) 110.31 -0.000091 0.01 110.31 60. A(C 4,C 5,H 18) 109.14 -0.000077 -0.02 109.12 61. A(H 20,C 6,H 21) 105.60 -0.000111 0.04 105.64 62. A(C 5,C 6,H 21) 110.44 -0.000030 0.09 110.53 63. A(C 7,C 6,H 20) 109.01 0.000070 0.04 109.05 64. A(C 5,C 6,H 20) 110.64 0.000162 -0.18 110.46 65. A(C 7,C 6,H 21) 110.08 0.000167 -0.17 109.91 66. A(C 5,C 6,C 7) 110.93 -0.000246 0.17 111.10 67. A(C 8,C 7,H 22) 106.09 -0.000306 -0.02 106.07 68. A(C 6,C 7,H 22) 106.85 0.000123 0.01 106.86 69. A(C 2,C 7,H 22) 107.59 0.000020 0.24 107.82 70. A(C 6,C 7,C 8) 114.49 -0.000024 -0.00 114.48 71. A(C 2,C 7,C 8) 111.93 0.000184 -0.12 111.81 72. A(C 2,C 7,C 6) 109.50 -0.000007 -0.08 109.43 73. A(H 23,C 8,H 24) 104.87 -0.000009 -0.18 104.69 74. A(C 7,C 8,C 9) 113.84 -0.000007 0.45 114.29 75. A(C 9,C 8,H 24) 110.29 0.000325 -0.25 110.04 76. A(C 7,C 8,H 24) 109.43 -0.000319 0.03 109.46 77. A(C 9,C 8,H 23) 108.76 0.000151 -0.19 108.57 78. A(C 7,C 8,H 23) 109.26 -0.000141 0.09 109.36 79. A(C 0,C 9,C 8) 122.45 -0.000443 0.42 122.88 80. A(C 8,C 9,H 25) 117.97 0.000380 -0.32 117.65 81. A(C 0,C 9,H 25) 119.57 0.000063 -0.11 119.46 82. D(C 2,C 1,C 0,H 10) 171.90 0.000166 -5.13 166.77 83. D(H 11,C 1,C 0,H 10) -64.37 0.000450 -5.57 -69.94 84. D(H 11,C 1,C 0,C 9) 114.04 0.000458 -5.99 108.06 85. D(C 2,C 1,C 0,C 9) -9.69 0.000174 -5.55 -15.24 86. D(H 12,C 1,C 0,C 9) -133.52 0.000013 -5.75 -139.27 87. D(C 7,C 2,C 1,H 12) 159.08 -0.000324 6.37 165.45 88. D(C 3,C 2,C 1,C 0) 159.68 -0.000226 5.84 165.51 89. D(C 3,C 2,C 1,H 11) 36.81 -0.000302 6.31 43.12 90. D(C 7,C 2,C 1,H 11) -87.77 -0.000343 6.47 -81.29 91. D(C 3,C 2,C 1,H 12) -76.34 -0.000283 6.21 -70.13 92. D(C 7,C 2,C 1,C 0) 35.10 -0.000267 6.00 41.10 93. D(H 14,C 3,C 2,C 1) 99.74 -0.000226 4.28 104.01 94. D(C 4,C 3,C 2,C 7) -10.58 -0.000294 3.42 -7.17 95. D(C 4,C 3,C 2,C 1) -135.56 -0.000146 3.99 -131.56 96. D(C 4,C 3,C 2,H 13) 106.31 -0.000358 3.92 110.23 97. D(H 14,C 3,C 2,H 13) -18.40 -0.000438 4.20 -14.19 98. D(H 14,C 3,C 2,C 7) -135.29 -0.000374 3.70 -131.59 99. D(H 16,C 4,C 3,H 14) -55.57 -0.000035 -2.10 -57.67 100. D(C 5,C 4,C 3,H 15) -62.83 -0.000027 -2.07 -64.90 101. D(H 16,C 4,C 3,C 2) 179.91 0.000093 -2.05 177.86 102. D(C 5,C 4,C 3,H 14) -177.78 -0.000035 -2.10 -179.88 103. D(C 5,C 4,C 3,C 2) 57.69 0.000094 -2.04 55.65 104. D(H 16,C 4,C 3,H 15) 59.39 -0.000028 -2.07 57.32 105. D(H 18,C 5,C 4,H 17) -43.95 -0.000016 -1.35 -45.30 106. D(H 18,C 5,C 4,H 16) 72.05 0.000067 -1.47 70.58 107. D(H 18,C 5,C 4,C 3) -165.63 -0.000003 -1.52 -167.15 108. D(C 6,C 5,C 4,H 17) 78.94 0.000022 -1.26 77.68 109. D(C 6,C 5,C 4,H 16) -165.06 0.000105 -1.38 -166.44 110. D(C 6,C 5,C 4,C 3) -42.74 0.000035 -1.43 -44.17 111. D(C 7,C 6,C 5,H 18) 105.82 -0.000022 2.67 108.49 112. D(C 7,C 6,C 5,C 4) -16.42 -0.000072 2.60 -13.83 113. D(H 20,C 6,C 5,H 19) -16.97 -0.000064 2.75 -14.22 114. D(H 20,C 6,C 5,H 18) -133.07 0.000010 2.73 -130.34 115. D(H 20,C 6,C 5,C 4) 104.69 -0.000040 2.65 107.34 116. D(C 7,C 6,C 5,H 19) -138.09 -0.000096 2.70 -135.39 117. D(C 8,C 7,C 6,H 20) 68.34 0.000197 -1.46 66.88 118. D(C 8,C 7,C 6,C 5) -169.59 0.000287 -1.54 -171.13 119. D(C 2,C 7,C 6,H 21) -173.68 -0.000026 -1.19 -174.87 120. D(C 2,C 7,C 6,H 20) -58.29 -0.000027 -1.21 -59.50 121. D(C 2,C 7,C 6,C 5) 63.78 0.000063 -1.29 62.49 122. D(C 8,C 7,C 2,H 13) 64.59 -0.000107 -2.39 62.20 123. D(C 8,C 7,C 2,C 3) -176.86 -0.000095 -1.94 -178.80 124. D(C 8,C 7,C 2,C 1) -52.51 -0.000011 -2.19 -54.70 125. D(C 6,C 7,C 2,H 13) -167.34 -0.000003 -2.56 -169.90 126. D(C 6,C 7,C 2,C 3) -48.79 0.000008 -2.11 -50.90 127. D(C 8,C 7,C 6,H 21) -47.06 0.000197 -1.44 -48.49 128. D(C 6,C 7,C 2,C 1) 75.56 0.000093 -2.37 73.19 129. D(H 23,C 8,C 7,H 22) 39.68 0.000133 -2.49 37.20 130. D(H 23,C 8,C 7,C 6) 157.25 0.000069 -2.47 154.78 131. D(H 23,C 8,C 7,C 2) -77.39 0.000195 -2.70 -80.09 132. D(C 9,C 8,C 7,H 22) 161.48 0.000219 -2.36 159.12 133. D(C 9,C 8,C 7,C 6) -80.96 0.000155 -2.35 -83.30 134. D(C 9,C 8,C 7,C 2) 44.41 0.000281 -2.58 41.83 135. D(H 25,C 9,C 8,H 23) -76.14 -0.000250 4.22 -71.92 136. D(H 25,C 9,C 8,C 7) 161.79 -0.000175 3.94 165.72 137. D(C 0,C 9,C 8,H 24) -142.52 0.000040 3.34 -139.19 138. D(C 0,C 9,C 8,H 23) 102.98 -0.000210 3.80 106.78 139. D(C 0,C 9,C 8,C 7) -19.09 -0.000134 3.52 -15.57 140. D(H 25,C 9,C 0,H 10) -1.35 -0.000015 -0.29 -1.64 141. D(H 25,C 9,C 0,C 1) -179.72 -0.000005 0.15 -179.57 142. D(C 8,C 9,C 0,H 10) 179.54 -0.000058 0.14 179.67 143. D(C 8,C 9,C 0,C 1) 1.17 -0.000049 0.57 1.75 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.410 %) Internal coordinates : 0.000 s ( 0.458 %) B/P matrices and projection : 0.002 s (32.365 %) Hessian update/contruction : 0.000 s ( 7.196 %) Making the step : 0.003 s (46.284 %) Converting the step to Cartesian: 0.000 s ( 3.140 %) Storing new data : 0.000 s ( 0.931 %) Checking convergence : 0.000 s ( 0.742 %) Final printing : 0.001 s ( 8.474 %) Total time : 0.006 s Time for energy+gradient : 7.162 s Time for complete geometry iter : 7.744 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.447954 0.691501 -0.495771 C -1.115161 1.381231 -0.549856 C -0.099300 0.893745 0.500654 C 1.339929 1.382896 0.150388 C 2.384265 0.262403 0.213825 C 1.996251 -0.921117 -0.694622 C 0.494182 -1.306592 -0.576168 C -0.150914 -0.647939 0.654015 C -1.574455 -1.142044 0.969695 C -2.654288 -0.458354 0.175626 H -3.273362 1.150176 -1.067469 H -0.693574 1.253945 -1.577457 H -1.249187 2.482434 -0.455626 H -0.402453 1.320279 1.482168 H 1.634980 2.227387 0.807058 H 1.338687 1.796184 -0.882771 H 3.380617 0.653644 -0.079832 H 2.497145 -0.083306 1.263680 H 2.638259 -1.793021 -0.449582 H 2.234894 -0.657912 -1.746997 H -0.059957 -0.994401 -1.487163 H 0.378662 -2.408977 -0.518740 H 0.472546 -0.924251 1.531542 H -1.785082 -0.995929 2.055362 H -1.627581 -2.243118 0.817270 H -3.657152 -0.918863 0.170263 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.625962 1.306748 -0.936872 1 C 6.0000 0 12.011 -2.107349 2.610149 -1.039077 2 C 6.0000 0 12.011 -0.187651 1.688934 0.946099 3 C 6.0000 0 12.011 2.532098 2.613295 0.284193 4 C 6.0000 0 12.011 4.505608 0.495870 0.404071 5 C 6.0000 0 12.011 3.772368 -1.740658 -1.312646 6 C 6.0000 0 12.011 0.933869 -2.469101 -1.088800 7 C 6.0000 0 12.011 -0.285185 -1.224427 1.235910 8 C 6.0000 0 12.011 -2.975288 -2.158151 1.832457 9 C 6.0000 0 12.011 -5.015878 -0.866164 0.331885 10 H 1.0000 0 1.008 -6.185757 2.173518 -2.017223 11 H 1.0000 0 1.008 -1.310664 2.369613 -2.980963 12 H 1.0000 0 1.008 -2.360622 4.691120 -0.861009 13 H 1.0000 0 1.008 -0.760525 2.494966 2.800892 14 H 1.0000 0 1.008 3.089665 4.209151 1.525118 15 H 1.0000 0 1.008 2.529752 3.394296 -1.668195 16 H 1.0000 0 1.008 6.388440 1.235208 -0.150861 17 H 1.0000 0 1.008 4.718921 -0.157425 2.388008 18 H 1.0000 0 1.008 4.985586 -3.388318 -0.849586 19 H 1.0000 0 1.008 4.223338 -1.243273 -3.301345 20 H 1.0000 0 1.008 -0.113303 -1.879146 -2.810331 21 H 1.0000 0 1.008 0.715567 -4.552307 -0.980277 22 H 1.0000 0 1.008 0.892983 -1.746582 2.894195 23 H 1.0000 0 1.008 -3.373316 -1.882032 3.884071 24 H 1.0000 0 1.008 -3.075682 -4.238879 1.544416 25 H 1.0000 0 1.008 -6.911015 -1.736400 0.321750 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.501661868531 0.00000000 0.00000000 C 2 1 0 1.540515128983 114.54240808 0.00000000 C 3 2 1 1.559914986077 110.85859530 165.53668386 C 4 3 2 1.533025639798 112.95677203 228.52690340 C 5 4 3 1.541606184050 111.42496727 55.69380995 C 6 5 4 1.555260439777 112.86027370 315.85511285 C 7 6 5 1.537310292732 111.10209551 346.16760313 C 8 7 6 1.539565886750 114.49275406 188.83456000 C 1 2 3 1.347410944941 123.08122923 344.81271098 H 1 2 3 1.103865197805 117.01033359 166.82542112 H 2 1 3 1.117990517479 108.39092767 123.23867881 H 2 1 3 1.113323373690 110.14614739 235.98580083 H 3 2 1 1.112295995644 107.49783286 284.85597717 H 4 3 2 1.109700175540 110.55301438 104.09204472 H 4 3 2 1.112756283184 108.89985136 348.63365492 H 5 4 3 1.109964225176 110.05490727 177.88776475 H 5 4 3 1.111058582498 109.61714111 293.57903970 H 6 5 4 1.110151000720 109.10692632 192.85464974 H 6 5 4 1.110728925596 108.80369037 77.96226938 H 7 6 5 1.111056248321 110.46286130 107.33134838 H 7 6 5 1.109908092500 110.52614876 223.88061507 H 8 7 6 1.111352356211 106.85340628 305.96902217 H 9 8 7 1.115520835753 109.39656463 154.76860360 H 9 8 7 1.112843123687 109.48746421 40.55648934 H 10 1 2 1.103554562100 119.52825744 180.43481588 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.837729677277 0.00000000 0.00000000 C 2 1 0 2.911151698941 114.54240808 0.00000000 C 3 2 1 2.947812115885 110.85859530 165.53668386 C 4 3 2 2.896998615498 112.95677203 228.52690340 C 5 4 3 2.913213494214 111.42496727 55.69380995 C 6 5 4 2.939016298101 112.86027370 315.85511285 C 7 6 5 2.905095436122 111.10209551 346.16760313 C 8 7 6 2.909357891086 114.49275406 188.83456000 C 1 2 3 2.546237675786 123.08122923 344.81271098 H 1 2 3 2.086002912618 117.01033359 166.82542112 H 2 1 3 2.112695898356 108.39092767 123.23867881 H 2 1 3 2.103876274768 110.14614739 235.98580083 H 3 2 1 2.101934811624 107.49783286 284.85597717 H 4 3 2 2.097029422535 110.55301438 104.09204472 H 4 3 2 2.102804629019 108.89985136 348.63365492 H 5 4 3 2.097528404032 110.05490727 177.88776475 H 5 4 3 2.099596439663 109.61714111 293.57903970 H 6 5 4 2.097881358659 109.10692632 192.85464974 H 6 5 4 2.098973478402 108.80369037 77.96226938 H 7 6 5 2.099592028709 110.46286130 107.33134838 H 7 6 5 2.097422328649 110.52614876 223.88061507 H 8 7 6 2.100151591527 106.85340628 305.96902217 H 9 8 7 2.108028876257 109.39656463 154.76860360 H 9 8 7 2.102968733786 109.48746421 40.55648934 H 10 1 2 2.085415896208 119.52825744 180.43481588 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5560 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13994 la=0 lb=0: 1862 shell pairs la=1 lb=0: 2099 shell pairs la=1 lb=1: 618 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.392396135018 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.647e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110276 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8602780270687163 0.00e+00 8.82e-04 8.69e-03 2.89e-02 0.700 0.3 2 -389.8619587405607945 -1.68e-03 8.22e-04 7.91e-03 2.24e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8632624059530372 -1.30e-03 6.46e-04 5.99e-03 1.63e-02 0.700 0.2 4 -389.8641905527974814 -9.28e-04 1.61e-03 1.44e-02 1.16e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8663654334744706 -2.17e-03 6.86e-05 3.78e-04 2.11e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8663671392887409 -1.71e-06 6.30e-05 4.47e-04 1.44e-04 0.3 7 -389.8663676205375168 -4.81e-07 9.81e-06 7.07e-05 9.34e-06 0.2 8 -389.8663676102287354 1.03e-08 5.46e-06 4.19e-05 1.30e-05 0.2 9 -389.8663676284421626 -1.82e-08 1.91e-06 2.00e-05 4.45e-06 0.2 10 -389.8663676251959487 3.25e-09 1.15e-06 1.56e-05 1.17e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86636762851708 Eh -10608.80320 eV Components: Nuclear Repulsion : 556.39239613501763 Eh 15140.20681 eV Electronic Energy : -946.25876376353472 Eh -25749.01002 eV One Electron Energy: -1628.52254574389167 Eh -44314.35137 eV Two Electron Energy: 682.26378198035695 Eh 18565.34135 eV Virial components: Potential Energy : -774.83828760865140 Eh -21084.42172 eV Kinetic Energy : 384.97191998013432 Eh 10475.61851 eV Virial Ratio : 2.01271377831566 DFT components: N(Alpha) : 37.999977249106 electrons N(Beta) : 37.999977249106 electrons N(Total) : 75.999954498212 electrons E(X) : -57.068627061938 Eh E(C) : -2.517289414256 Eh E(XC) : -59.585916476194 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2462e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5588e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1511e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1051e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1679e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8091e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028232975 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.894600603362 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000561762 0.000233083 -0.000189542 2 C : -0.000280299 0.000495391 -0.000227932 3 C : -0.000003358 0.000324647 0.000169016 4 C : 0.000368572 0.000460349 0.000062654 5 C : 0.000549606 0.000064805 0.000085502 6 C : 0.000468406 -0.000296849 -0.000224865 7 C : 0.000212970 -0.000516318 -0.000243213 8 C : -0.000031879 -0.000240290 0.000237839 9 C : -0.000339137 -0.000372628 0.000332453 10 C : -0.000589887 -0.000133194 0.000051759 11 H : -0.000117553 0.000049369 -0.000059485 12 H : -0.000095523 0.000135712 -0.000114183 13 H : -0.000073872 0.000148393 -0.000043094 14 H : -0.000008614 0.000122403 0.000102775 15 H : 0.000097993 0.000135193 0.000053854 16 H : 0.000097539 0.000129774 -0.000018314 17 H : 0.000128642 0.000029455 0.000000314 18 H : 0.000146143 0.000015183 0.000042647 19 H : 0.000105817 -0.000083431 -0.000042793 20 H : 0.000115312 -0.000067758 -0.000092041 21 H : 0.000051006 -0.000131492 -0.000117855 22 H : 0.000047251 -0.000173799 -0.000059481 23 H : 0.000015875 -0.000083539 0.000105749 24 H : -0.000087967 -0.000083126 0.000123764 25 H : -0.000082931 -0.000121314 0.000064395 26 H : -0.000132351 -0.000040020 0.000000078 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 ... 0.0018924203 RMS gradient ... 0.0002142744 MAX gradient ... 0.0005898867 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000380638 -0.000071344 0.000855894 2 C : 0.000603052 -0.001419079 0.001114447 3 C : -0.000822396 0.000624248 -0.000324306 4 C : 0.000565016 -0.000239759 0.000059303 5 C : 0.000623265 0.000131573 0.000347813 6 C : -0.000465831 -0.000313148 0.000194502 7 C : -0.000212150 -0.000203905 -0.000299227 8 C : -0.000311169 0.000631658 -0.000719180 9 C : 0.000181211 -0.000093773 0.000787422 10 C : -0.000525878 -0.000675637 0.000064444 11 H : 0.000421816 0.000416686 -0.000447369 12 H : -0.000489427 0.000442914 -0.000685043 13 H : -0.000001900 0.000192763 -0.000538149 14 H : 0.000083793 -0.000480513 0.000325513 15 H : -0.000232864 0.000329714 -0.000315570 16 H : -0.000013925 0.000038988 -0.000007584 17 H : -0.000096339 0.000149727 -0.000020678 18 H : 0.000137603 0.000133090 -0.000074543 19 H : -0.000083510 -0.000020627 0.000085008 20 H : 0.000305451 0.000114731 0.000141891 21 H : 0.000115848 0.000289844 -0.000127767 22 H : -0.000106568 0.000015854 -0.000116723 23 H : -0.000226200 -0.000313435 -0.000110071 24 H : 0.000098024 0.000210585 0.000010920 25 H : 0.000133365 0.000035718 0.000014335 26 H : -0.000060927 0.000073126 -0.000215284 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0005445819 -0.0000601490 0.0005551347 Norm of the Cartesian gradient ... 0.0035436557 RMS gradient ... 0.0004012400 MAX gradient ... 0.0014190787 ------- TIMINGS ------- Total SCF gradient time .... 1.621 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.081 sec ( 5.0%) RI-J Coulomb gradient .... 0.285 sec ( 17.6%) XC gradient .... 1.198 sec ( 73.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.894600603 Eh Current gradient norm .... 0.003543656 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 .... 0.983118730 Lowest eigenvalues of augmented Hessian: -0.000151078 0.001717394 0.003012391 0.014646899 0.017912053 Length of the computed step .... 0.186110529 The final length of the internal step .... 0.186110529 Converting the step to Cartesian space: Initial RMS(Int)= 0.0155633443 Transforming coordinates: Iter 0: RMS(Cart)= 0.0290318657 RMS(Int)= 0.7425240731 done Storing new coordinates .... done The predicted energy change is .... -0.000078155 Previously predicted energy change .... -0.000465428 Actually observed energy change .... -0.000366771 Ratio of predicted to observed change .... 0.788029776 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003667708 0.0000050000 NO RMS gradient 0.0002562335 0.0001000000 NO MAX gradient 0.0010004112 0.0003000000 NO RMS step 0.0155633443 0.0020000000 NO MAX step 0.0481061609 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.53 Max(Dihed) 2.76 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) 1.5017 -0.000499 -0.0002 1.5015 2. B(C 2,C 1) 1.5405 -0.000693 -0.0002 1.5403 3. B(C 3,C 2) 1.5599 0.000529 -0.0015 1.5584 4. B(C 4,C 3) 1.5330 0.000029 -0.0005 1.5325 5. B(C 5,C 4) 1.5416 0.000246 -0.0017 1.5399 6. B(C 6,C 5) 1.5553 0.000208 -0.0001 1.5552 7. B(C 7,C 2) 1.5502 -0.000133 0.0006 1.5508 8. B(C 7,C 6) 1.5373 0.000163 -0.0006 1.5367 9. B(C 8,C 7) 1.5396 0.000097 -0.0006 1.5390 10. B(C 9,C 8) 1.5047 -0.000025 0.0003 1.5050 11. B(C 9,C 0) 1.3474 0.000100 -0.0003 1.3471 12. B(H 10,C 0) 1.1039 0.000090 -0.0003 1.1036 13. B(H 11,C 1) 1.1180 0.000390 -0.0010 1.1170 14. B(H 12,C 1) 1.1133 0.000150 -0.0006 1.1128 15. B(H 13,C 2) 1.1123 0.000082 -0.0001 1.1122 16. B(H 14,C 3) 1.1097 0.000003 0.0001 1.1098 17. B(H 15,C 3) 1.1128 0.000015 0.0001 1.1128 18. B(H 16,C 4) 1.1100 -0.000030 0.0003 1.1102 19. B(H 17,C 4) 1.1111 -0.000096 0.0002 1.1112 20. B(H 18,C 5) 1.1102 -0.000014 0.0001 1.1103 21. B(H 19,C 5) 1.1107 -0.000038 0.0000 1.1108 22. B(H 20,C 6) 1.1111 0.000135 -0.0003 1.1108 23. B(H 21,C 6) 1.1099 -0.000012 0.0001 1.1100 24. B(H 22,C 7) 1.1114 -0.000138 0.0003 1.1117 25. B(H 23,C 8) 1.1155 0.000016 0.0000 1.1155 26. B(H 24,C 8) 1.1128 -0.000043 0.0004 1.1132 27. B(H 25,C 9) 1.1036 0.000025 0.0000 1.1036 28. A(C 1,C 0,H 10) 117.01 -0.001000 0.53 117.54 29. A(C 9,C 0,H 10) 119.88 0.000470 -0.09 119.79 30. A(C 1,C 0,C 9) 123.08 0.000528 -0.45 122.63 31. A(H 11,C 1,H 12) 103.64 -0.000410 0.43 104.07 32. A(C 2,C 1,H 12) 109.55 0.000155 -0.10 109.45 33. A(C 2,C 1,H 11) 110.00 0.000615 -0.44 109.56 34. A(C 0,C 1,H 11) 108.39 -0.000384 0.26 108.65 35. A(C 0,C 1,C 2) 114.54 0.000194 -0.51 114.03 36. A(C 0,C 1,H 12) 110.15 -0.000230 0.47 110.62 37. A(C 7,C 2,H 13) 106.56 -0.000245 0.15 106.71 38. A(C 1,C 2,H 13) 107.50 0.000234 -0.18 107.32 39. A(C 3,C 2,H 13) 109.23 0.000008 0.08 109.31 40. A(C 1,C 2,C 7) 111.11 -0.000468 -0.15 110.96 41. A(C 1,C 2,C 3) 110.86 0.000178 0.06 110.92 42. A(C 3,C 2,C 7) 111.40 0.000282 0.02 111.42 43. A(H 14,C 3,H 15) 105.49 -0.000044 -0.08 105.41 44. A(C 4,C 3,H 15) 108.10 0.000037 -0.04 108.06 45. A(C 2,C 3,H 14) 110.55 -0.000032 0.25 110.80 46. A(C 2,C 3,C 4) 112.96 -0.000020 -0.01 112.94 47. A(C 4,C 3,H 14) 110.52 0.000079 -0.22 110.30 48. A(C 2,C 3,H 15) 108.90 -0.000022 0.09 108.99 49. A(C 5,C 4,H 16) 109.92 0.000235 -0.17 109.75 50. A(C 3,C 4,H 16) 110.05 0.000063 -0.11 109.94 51. A(C 3,C 4,C 5) 111.42 -0.000524 0.37 111.79 52. A(H 16,C 4,H 17) 105.57 -0.000110 -0.06 105.52 53. A(C 5,C 4,H 17) 110.09 0.000263 -0.16 109.93 54. A(C 3,C 4,H 17) 109.62 0.000101 0.10 109.72 55. A(C 4,C 5,C 6) 112.86 0.000498 -0.08 112.78 56. A(H 18,C 5,H 19) 105.72 -0.000133 0.03 105.75 57. A(C 6,C 5,H 19) 109.78 0.000355 -0.10 109.68 58. A(C 4,C 5,H 19) 108.80 -0.000545 0.36 109.16 59. A(C 6,C 5,H 18) 110.31 -0.000157 -0.04 110.27 60. A(C 4,C 5,H 18) 109.11 -0.000067 -0.14 108.96 61. A(H 20,C 6,H 21) 105.64 -0.000031 -0.12 105.52 62. A(C 5,C 6,H 21) 110.53 -0.000003 -0.15 110.37 63. A(C 7,C 6,H 20) 109.05 0.000157 -0.18 108.88 64. A(C 5,C 6,H 20) 110.46 -0.000017 0.21 110.67 65. A(C 7,C 6,H 21) 109.91 0.000098 -0.08 109.82 66. A(C 5,C 6,C 7) 111.10 -0.000193 0.32 111.42 67. A(C 8,C 7,H 22) 106.08 -0.000439 0.38 106.47 68. A(C 6,C 7,H 22) 106.85 0.000064 0.27 107.12 69. A(C 2,C 7,H 22) 107.86 0.000155 -0.03 107.83 70. A(C 6,C 7,C 8) 114.49 0.000237 -0.22 114.27 71. A(C 2,C 7,C 8) 111.73 0.000271 -0.30 111.43 72. A(C 2,C 7,C 6) 109.45 -0.000297 -0.04 109.41 73. A(H 23,C 8,H 24) 104.71 -0.000040 -0.18 104.52 74. A(C 7,C 8,C 9) 114.18 0.000021 0.15 114.32 75. A(C 9,C 8,H 24) 110.06 0.000122 -0.12 109.94 76. A(C 7,C 8,H 24) 109.49 -0.000118 0.07 109.56 77. A(C 9,C 8,H 23) 108.58 0.000181 -0.10 108.48 78. A(C 7,C 8,H 23) 109.40 -0.000171 0.16 109.55 79. A(C 0,C 9,C 8) 122.74 -0.000737 0.26 123.00 80. A(C 8,C 9,H 25) 117.72 0.000586 -0.32 117.39 81. A(C 0,C 9,H 25) 119.53 0.000152 0.06 119.58 82. D(C 2,C 1,C 0,H 10) 166.83 -0.000159 -2.02 164.80 83. D(H 11,C 1,C 0,H 10) -69.94 0.000483 -2.76 -72.69 84. D(H 11,C 1,C 0,C 9) 108.05 0.000406 -2.63 105.42 85. D(C 2,C 1,C 0,C 9) -15.19 -0.000236 -1.89 -17.08 86. D(H 12,C 1,C 0,C 9) -139.20 -0.000404 -1.76 -140.96 87. D(C 7,C 2,C 1,H 12) 165.42 0.000088 2.15 167.58 88. D(C 3,C 2,C 1,C 0) 165.54 0.000281 1.97 167.51 89. D(C 3,C 2,C 1,H 11) 43.17 0.000172 2.35 45.52 90. D(C 7,C 2,C 1,H 11) -81.27 0.000017 2.37 -78.90 91. D(C 3,C 2,C 1,H 12) -70.13 0.000243 2.13 -68.00 92. D(C 7,C 2,C 1,C 0) 41.09 0.000127 1.99 43.08 93. D(H 14,C 3,C 2,C 1) 104.09 -0.000078 1.76 105.85 94. D(C 4,C 3,C 2,C 7) -7.19 -0.000285 1.52 -5.67 95. D(C 4,C 3,C 2,C 1) -131.47 -0.000013 1.66 -129.81 96. D(C 4,C 3,C 2,H 13) 110.25 -0.000413 1.78 112.03 97. D(H 14,C 3,C 2,H 13) -14.18 -0.000478 1.87 -12.31 98. D(H 14,C 3,C 2,C 7) -131.62 -0.000350 1.62 -130.00 99. D(H 16,C 4,C 3,H 14) -57.66 -0.000027 -0.32 -57.98 100. D(C 5,C 4,C 3,H 15) -64.87 -0.000003 -0.50 -65.38 101. D(H 16,C 4,C 3,C 2) 177.89 -0.000031 -0.48 177.41 102. D(C 5,C 4,C 3,H 14) -179.86 -0.000013 -0.26 -180.12 103. D(C 5,C 4,C 3,C 2) 55.69 -0.000017 -0.42 55.27 104. D(H 16,C 4,C 3,H 15) 57.32 -0.000016 -0.56 56.76 105. D(H 18,C 5,C 4,H 17) -45.30 -0.000010 -0.48 -45.78 106. D(H 18,C 5,C 4,H 16) 70.58 0.000146 -0.74 69.84 107. D(H 18,C 5,C 4,C 3) -167.15 0.000035 -0.76 -167.91 108. D(C 6,C 5,C 4,H 17) 77.70 0.000082 -0.69 77.00 109. D(C 6,C 5,C 4,H 16) -166.42 0.000238 -0.95 -167.37 110. D(C 6,C 5,C 4,C 3) -44.14 0.000126 -0.98 -45.12 111. D(C 7,C 6,C 5,H 18) 108.50 -0.000076 0.99 109.48 112. D(C 7,C 6,C 5,C 4) -13.83 -0.000225 1.26 -12.57 113. D(H 20,C 6,C 5,H 19) -14.23 -0.000061 1.06 -13.16 114. D(H 20,C 6,C 5,H 18) -130.34 -0.000017 1.11 -129.23 115. D(H 20,C 6,C 5,C 4) 107.33 -0.000166 1.39 108.72 116. D(C 7,C 6,C 5,H 19) -135.39 -0.000120 0.94 -134.45 117. D(C 8,C 7,C 6,H 20) 66.85 0.000404 -1.33 65.52 118. D(C 8,C 7,C 6,C 5) -171.17 0.000364 -0.98 -172.14 119. D(C 2,C 7,C 6,H 21) -174.84 -0.000004 -0.40 -175.25 120. D(C 2,C 7,C 6,H 20) -59.48 0.000102 -0.70 -60.18 121. D(C 2,C 7,C 6,C 5) 62.51 0.000062 -0.35 62.16 122. D(C 8,C 7,C 2,H 13) 62.19 -0.000282 -0.61 61.58 123. D(C 8,C 7,C 2,C 3) -178.76 -0.000266 -0.41 -179.18 124. D(C 8,C 7,C 2,C 1) -54.62 -0.000172 -0.42 -55.04 125. D(C 6,C 7,C 2,H 13) -169.93 0.000003 -1.18 -171.11 126. D(C 6,C 7,C 2,C 3) -50.88 0.000019 -0.98 -51.86 127. D(C 8,C 7,C 6,H 21) -48.52 0.000298 -1.03 -49.55 128. D(C 6,C 7,C 2,C 1) 73.26 0.000113 -0.99 72.27 129. D(H 23,C 8,C 7,H 22) 37.19 0.000186 -1.30 35.90 130. D(H 23,C 8,C 7,C 6) 154.77 0.000106 -0.83 153.94 131. D(H 23,C 8,C 7,C 2) -80.10 0.000119 -1.34 -81.44 132. D(C 9,C 8,C 7,H 22) 159.08 0.000308 -1.20 157.89 133. D(C 9,C 8,C 7,C 6) -83.34 0.000228 -0.73 -84.07 134. D(C 9,C 8,C 7,C 2) 41.79 0.000241 -1.24 40.55 135. D(H 25,C 9,C 8,H 23) -71.92 -0.000097 1.75 -70.17 136. D(H 25,C 9,C 8,C 7) 165.74 -0.000026 1.51 167.25 137. D(C 0,C 9,C 8,H 24) -139.18 0.000099 1.18 -138.00 138. D(C 0,C 9,C 8,H 23) 106.75 -0.000018 1.51 108.26 139. D(C 0,C 9,C 8,C 7) -15.59 0.000053 1.28 -14.31 140. D(H 25,C 9,C 0,H 10) -1.63 -0.000010 0.14 -1.49 141. D(H 25,C 9,C 0,C 1) -179.57 0.000097 0.00 -179.56 142. D(C 8,C 9,C 0,H 10) 179.72 -0.000096 0.38 180.10 143. D(C 8,C 9,C 0,C 1) 1.79 0.000011 0.25 2.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.481 %) Internal coordinates : 0.000 s ( 0.586 %) B/P matrices and projection : 0.002 s (42.971 %) Hessian update/contruction : 0.000 s ( 9.644 %) Making the step : 0.001 s (29.665 %) Converting the step to Cartesian: 0.000 s ( 3.640 %) Storing new data : 0.000 s ( 1.025 %) Checking convergence : 0.000 s ( 1.318 %) Final printing : 0.001 s (10.649 %) Total time : 0.005 s Time for energy+gradient : 7.553 s Time for complete geometry iter : 8.207 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.448593 0.698444 -0.494415 C -1.106562 1.367740 -0.570595 C -0.103373 0.892985 0.497793 C 1.337237 1.386784 0.166422 C 2.378305 0.262935 0.215399 C 1.993902 -0.909474 -0.705424 C 0.496756 -1.307622 -0.571347 C -0.148259 -0.648835 0.658395 C -1.572820 -1.142611 0.966294 C -2.653770 -0.447014 0.184031 H -3.281922 1.163075 -1.049030 H -0.678915 1.193812 -1.587676 H -1.217035 2.473275 -0.508875 H -0.426068 1.325788 1.470231 H 1.635094 2.217295 0.839588 H 1.344708 1.819611 -0.858738 H 3.375199 0.656973 -0.073632 H 2.493037 -0.097529 1.260264 H 2.645896 -1.778561 -0.476791 H 2.215575 -0.634949 -1.758649 H -0.070879 -1.010201 -1.478628 H 0.393684 -2.410895 -0.505299 H 0.475405 -0.917405 1.538561 H -1.785189 -1.014216 2.053880 H -1.630432 -2.241626 0.798529 H -3.660984 -0.897778 0.199201 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.627169 1.319868 -0.934308 1 C 6.0000 0 12.011 -2.091099 2.584654 -1.078268 2 C 6.0000 0 12.011 -0.195346 1.687497 0.940693 3 C 6.0000 0 12.011 2.527011 2.620641 0.314492 4 C 6.0000 0 12.011 4.494344 0.496874 0.407046 5 C 6.0000 0 12.011 3.767929 -1.718656 -1.333058 6 C 6.0000 0 12.011 0.938733 -2.471048 -1.079688 7 C 6.0000 0 12.011 -0.280168 -1.226120 1.244187 8 C 6.0000 0 12.011 -2.972199 -2.159221 1.826031 9 C 6.0000 0 12.011 -5.014898 -0.844735 0.347768 10 H 1.0000 0 1.008 -6.201933 2.197894 -1.982379 11 H 1.0000 0 1.008 -1.282962 2.255978 -3.000273 12 H 1.0000 0 1.008 -2.299863 4.673812 -0.961634 13 H 1.0000 0 1.008 -0.805153 2.505377 2.778335 14 H 1.0000 0 1.008 3.089879 4.190080 1.586591 15 H 1.0000 0 1.008 2.541130 3.438567 -1.622780 16 H 1.0000 0 1.008 6.378201 1.241499 -0.139144 17 H 1.0000 0 1.008 4.711157 -0.184302 2.381553 18 H 1.0000 0 1.008 5.000019 -3.360993 -0.901005 19 H 1.0000 0 1.008 4.186830 -1.199879 -3.323366 20 H 1.0000 0 1.008 -0.133942 -1.909004 -2.794202 21 H 1.0000 0 1.008 0.743955 -4.555931 -0.954878 22 H 1.0000 0 1.008 0.898385 -1.733644 2.907459 23 H 1.0000 0 1.008 -3.373518 -1.916591 3.881272 24 H 1.0000 0 1.008 -3.081069 -4.236059 1.509001 25 H 1.0000 0 1.008 -6.918256 -1.696555 0.376436 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.501601486879 0.00000000 0.00000000 C 2 1 0 1.540530461600 114.17038421 0.00000000 C 3 2 1 1.558524669707 110.90575711 167.48373763 C 4 3 2 1.532728773275 112.87525749 230.13204867 C 5 4 3 1.539552525007 111.69540668 55.19798457 C 6 5 4 1.554974901641 112.57013226 314.87319038 C 7 6 5 1.536980703658 111.30278821 347.40473808 C 8 7 6 1.538827891704 114.27111250 187.83514593 C 1 2 3 1.347019276638 122.73206187 342.90875134 H 1 2 3 1.103593261729 117.49753138 164.79936907 H 2 1 3 1.116954192463 108.60084952 122.51661779 H 2 1 3 1.112753916229 110.56603330 236.11806583 H 3 2 1 1.112244348172 107.30718631 286.81847605 H 4 3 2 1.109783575526 110.86845058 105.80272339 H 4 3 2 1.112811207104 108.98444150 350.20087906 H 5 4 3 1.110226883898 109.95812606 177.36345399 H 5 4 3 1.111233022997 109.75640010 292.98897383 H 6 5 4 1.110261698894 109.04508617 192.10252393 H 6 5 4 1.110759330401 109.21355701 76.98335004 H 7 6 5 1.110778556082 110.67290372 108.68124069 H 7 6 5 1.110043278646 110.42722963 225.12818068 H 8 7 6 1.111655093871 107.12733671 305.49888474 H 9 8 7 1.115539959851 109.53470173 153.94577873 H 9 8 7 1.113237896033 109.54417871 39.85258422 H 10 1 2 1.103584017026 119.55620905 180.44444600 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.837615572491 0.00000000 0.00000000 C 2 1 0 2.911180673387 114.17038421 0.00000000 C 3 2 1 2.945184798706 110.90575711 167.48373763 C 4 3 2 2.896437619070 112.87525749 230.13204867 C 5 4 3 2.909332641050 111.69540668 55.19798457 C 6 5 4 2.938476709222 112.57013226 314.87319038 C 7 6 5 2.904472603035 111.30278821 347.40473808 C 8 7 6 2.907963282560 114.27111250 187.83514593 C 1 2 3 2.545497529958 122.73206187 342.90875134 H 1 2 3 2.085489027909 117.49753138 164.79936907 H 2 1 3 2.110737527891 108.60084952 122.51661779 H 2 1 3 2.102800156121 110.56603330 236.11806583 H 3 2 1 2.101837212047 107.30718631 286.81847605 H 4 3 2 2.097187025667 110.86845058 105.80272339 H 4 3 2 2.102908420186 108.98444150 350.20087906 H 5 4 3 2.098024757084 109.95812606 177.36345399 H 5 4 3 2.099926084433 109.75640010 292.98897383 H 6 5 4 2.098090547892 109.04508617 192.10252393 H 6 5 4 2.099030935156 109.21355701 76.98335004 H 7 6 5 2.099067266428 110.67290372 108.68124069 H 7 6 5 2.097677793442 110.42722963 225.12818068 H 8 7 6 2.100723682794 107.12733671 305.49888474 H 9 8 7 2.108065015564 109.53470173 153.94577873 H 9 8 7 2.103714745406 109.54417871 39.85258422 H 10 1 2 2.085471557951 119.55620905 180.44444600 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5558 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13995 la=0 lb=0: 1862 shell pairs la=1 lb=0: 2099 shell pairs la=1 lb=1: 618 shell pairs la=2 lb=0: 586 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.714350548954 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.625e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110243 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8655109533630139 0.00e+00 3.60e-04 3.33e-03 1.02e-02 0.700 0.3 2 -389.8657615869765323 -2.51e-04 3.32e-04 3.03e-03 7.93e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8659554907119400 -1.94e-04 2.58e-04 2.29e-03 5.76e-03 0.700 0.2 4 -389.8660934126165785 -1.38e-04 6.41e-04 5.50e-03 4.09e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8664165728667967 -3.23e-04 2.65e-05 1.23e-04 7.94e-05 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8664168189728798 -2.46e-07 2.40e-05 1.40e-04 5.39e-05 0.3 7 -389.8664168845069753 -6.55e-08 6.51e-06 4.21e-05 1.00e-05 0.2 8 -389.8664168852362764 -7.29e-10 3.78e-06 3.62e-05 2.28e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86641689219391 Eh -10608.80454 eV Components: Nuclear Repulsion : 556.71435054895437 Eh 15148.96764 eV Electronic Energy : -946.58076744114828 Eh -25757.77218 eV One Electron Energy: -1629.16246386048601 Eh -44331.76442 eV Two Electron Energy: 682.58169641933773 Eh 18573.99224 eV Virial components: Potential Energy : -774.84775307540531 Eh -21084.67929 eV Kinetic Energy : 384.98133618321145 Eh 10475.87474 eV Virial Ratio : 2.01268913645896 DFT components: N(Alpha) : 37.999936072671 electrons N(Beta) : 37.999936072671 electrons N(Total) : 75.999872145342 electrons E(X) : -57.070897774827 Eh E(C) : -2.517606052662 Eh E(XC) : -59.588503827489 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2930e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6153e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7814e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.9440e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2779e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9859e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028264515 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.894681406796 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000561111 0.000235013 -0.000189267 2 C : -0.000279972 0.000490793 -0.000235636 3 C : -0.000005450 0.000323707 0.000167613 4 C : 0.000368307 0.000462272 0.000068833 5 C : 0.000550680 0.000064426 0.000087163 6 C : 0.000470786 -0.000295705 -0.000228063 7 C : 0.000212225 -0.000516281 -0.000241337 8 C : -0.000030854 -0.000240422 0.000238939 9 C : -0.000339986 -0.000373712 0.000331233 10 C : -0.000589712 -0.000129501 0.000054409 11 H : -0.000117780 0.000049803 -0.000058520 12 H : -0.000096492 0.000133296 -0.000115282 13 H : -0.000073081 0.000148657 -0.000046322 14 H : -0.000010135 0.000121936 0.000100943 15 H : 0.000097722 0.000135173 0.000055930 16 H : 0.000096621 0.000130927 -0.000016511 17 H : 0.000128996 0.000029629 0.000000487 18 H : 0.000145995 0.000014726 0.000042525 19 H : 0.000105954 -0.000082757 -0.000043909 20 H : 0.000116884 -0.000067847 -0.000093701 21 H : 0.000050254 -0.000132379 -0.000116945 22 H : 0.000047528 -0.000174195 -0.000058416 23 H : 0.000016117 -0.000083100 0.000106791 24 H : -0.000087979 -0.000083592 0.000123789 25 H : -0.000083023 -0.000121717 0.000063759 26 H : -0.000132492 -0.000039150 0.000001494 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 ... 0.0018935743 RMS gradient ... 0.0002144051 MAX gradient ... 0.0005897124 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000131019 -0.000119490 0.000834545 2 C : -0.000093535 -0.000871523 0.000300595 3 C : -0.000519698 0.000314151 -0.000733136 4 C : -0.000054223 -0.000150265 0.000421447 5 C : -0.001108634 -0.000411452 0.000597655 6 C : 0.000425732 0.000125911 0.000124741 7 C : -0.000187676 0.000977092 -0.000500121 8 C : 0.000125093 -0.000534751 -0.000269486 9 C : 0.000446105 0.000521179 0.000328561 10 C : -0.000154279 0.000072073 -0.000529844 11 H : 0.000177100 0.000200795 -0.000119906 12 H : -0.000248565 -0.000099421 0.000064006 13 H : 0.000321507 0.000108696 -0.000265833 14 H : -0.000052000 -0.000302525 0.000125674 15 H : 0.000186441 0.000394363 -0.000449335 16 H : 0.000045442 -0.000010738 -0.000015562 17 H : -0.000079388 0.000094257 -0.000159976 18 H : 0.000247883 -0.000075514 0.000020058 19 H : 0.000003458 -0.000056946 0.000255122 20 H : 0.000010829 -0.000294222 -0.000068584 21 H : -0.000061229 0.000204392 0.000120801 22 H : 0.000051471 0.000005832 -0.000222031 23 H : 0.000216083 -0.000028310 0.000141029 24 H : 0.000054733 0.000011655 0.000037383 25 H : 0.000053500 -0.000042679 0.000054460 26 H : 0.000062830 -0.000032560 -0.000092265 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004019993 0.0001084700 0.0006347914 Norm of the Cartesian gradient ... 0.0029141604 RMS gradient ... 0.0003299637 MAX gradient ... 0.0011086343 ------- TIMINGS ------- Total SCF gradient time .... 1.508 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.078 sec ( 5.2%) RI-J Coulomb gradient .... 0.271 sec ( 18.0%) XC gradient .... 1.110 sec ( 73.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.894681407 Eh Current gradient norm .... 0.002914160 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 .... 0.966567299 Lowest eigenvalues of augmented Hessian: -0.000149421 0.001053482 0.003702219 0.015445797 0.022874716 Length of the computed step .... 0.265282159 The final length of the internal step .... 0.265282159 Converting the step to Cartesian space: Initial RMS(Int)= 0.0221840086 Transforming coordinates: Iter 0: RMS(Cart)= 0.0427054385 RMS(Int)= 0.7418954833 done Storing new coordinates .... done The predicted energy change is .... -0.000079968 Previously predicted energy change .... -0.000078155 Actually observed energy change .... -0.000080803 Ratio of predicted to observed change .... 1.033881982 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000808034 0.0000050000 NO RMS gradient 0.0001969455 0.0001000000 NO MAX gradient 0.0006038914 0.0003000000 NO RMS step 0.0221840086 0.0020000000 NO MAX step 0.0629229432 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.41 Max(Dihed) 3.61 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) 1.5016 -0.000489 0.0011 1.5027 2. B(C 2,C 1) 1.5405 -0.000604 0.0003 1.5409 3. B(C 3,C 2) 1.5585 -0.000147 0.0007 1.5592 4. B(C 4,C 3) 1.5327 -0.000213 0.0009 1.5337 5. B(C 5,C 4) 1.5396 -0.000382 -0.0007 1.5389 6. B(C 6,C 5) 1.5550 -0.000352 0.0011 1.5560 7. B(C 7,C 2) 1.5508 -0.000260 -0.0003 1.5505 8. B(C 7,C 6) 1.5370 -0.000239 0.0011 1.5380 9. B(C 8,C 7) 1.5388 -0.000393 0.0013 1.5402 10. B(C 9,C 8) 1.5047 0.000064 -0.0004 1.5044 11. B(C 9,C 0) 1.3470 -0.000505 0.0003 1.3473 12. B(H 10,C 0) 1.1036 0.000012 -0.0002 1.1034 13. B(H 11,C 1) 1.1170 -0.000141 0.0007 1.1176 14. B(H 12,C 1) 1.1128 0.000066 -0.0003 1.1124 15. B(H 13,C 2) 1.1122 0.000009 0.0000 1.1123 16. B(H 14,C 3) 1.1098 0.000074 -0.0005 1.1093 17. B(H 15,C 3) 1.1128 0.000005 -0.0003 1.1125 18. B(H 16,C 4) 1.1102 0.000002 -0.0002 1.1101 19. B(H 17,C 4) 1.1112 0.000073 -0.0001 1.1111 20. B(H 18,C 5) 1.1103 0.000100 -0.0003 1.1099 21. B(H 19,C 5) 1.1108 -0.000005 0.0002 1.1109 22. B(H 20,C 6) 1.1108 -0.000008 -0.0002 1.1105 23. B(H 21,C 6) 1.1100 -0.000024 -0.0001 1.1100 24. B(H 22,C 7) 1.1117 0.000237 -0.0004 1.1113 25. B(H 23,C 8) 1.1155 0.000024 -0.0001 1.1154 26. B(H 24,C 8) 1.1132 0.000031 0.0001 1.1133 27. B(H 25,C 9) 1.1036 -0.000047 -0.0000 1.1035 28. A(C 1,C 0,H 10) 117.50 -0.000351 0.02 117.52 29. A(C 9,C 0,H 10) 119.74 0.000274 -0.07 119.67 30. A(C 1,C 0,C 9) 122.73 0.000074 0.08 122.81 31. A(H 11,C 1,H 12) 104.08 -0.000081 0.02 104.10 32. A(C 2,C 1,H 12) 109.41 -0.000198 0.16 109.58 33. A(C 2,C 1,H 11) 109.52 0.000126 -0.01 109.52 34. A(C 0,C 1,H 11) 108.60 -0.000138 -0.11 108.49 35. A(C 0,C 1,C 2) 114.17 0.000214 -0.01 114.16 36. A(C 0,C 1,H 12) 110.57 0.000053 -0.07 110.50 37. A(C 7,C 2,H 13) 106.73 -0.000173 0.19 106.92 38. A(C 1,C 2,H 13) 107.31 0.000055 -0.23 107.07 39. A(C 3,C 2,H 13) 109.32 0.000019 -0.00 109.32 40. A(C 1,C 2,C 7) 111.06 -0.000199 -0.11 110.95 41. A(C 1,C 2,C 3) 110.91 0.000299 -0.09 110.82 42. A(C 3,C 2,C 7) 111.33 -0.000014 0.23 111.56 43. A(H 14,C 3,H 15) 105.42 -0.000154 0.37 105.79 44. A(C 4,C 3,H 15) 108.06 -0.000059 0.10 108.16 45. A(C 2,C 3,H 14) 110.87 0.000229 -0.28 110.59 46. A(C 2,C 3,C 4) 112.88 -0.000252 0.01 112.89 47. A(C 4,C 3,H 14) 110.31 0.000037 -0.21 110.09 48. A(C 2,C 3,H 15) 108.98 0.000201 0.03 109.01 49. A(C 5,C 4,H 16) 109.80 -0.000227 0.09 109.89 50. A(C 3,C 4,H 16) 109.96 -0.000128 0.17 110.13 51. A(C 3,C 4,C 5) 111.70 0.000032 0.08 111.78 52. A(H 16,C 4,H 17) 105.50 0.000032 0.00 105.50 53. A(C 5,C 4,H 17) 109.95 0.000090 -0.14 109.81 54. A(C 3,C 4,H 17) 109.76 0.000201 -0.22 109.54 55. A(C 4,C 5,C 6) 112.57 -0.000184 0.19 112.76 56. A(H 18,C 5,H 19) 105.76 -0.000008 -0.07 105.68 57. A(C 6,C 5,H 19) 109.71 -0.000063 -0.06 109.65 58. A(C 4,C 5,H 19) 109.21 0.000127 -0.41 108.80 59. A(C 6,C 5,H 18) 110.32 0.000040 0.21 110.53 60. A(C 4,C 5,H 18) 109.05 0.000101 0.12 109.17 61. A(H 20,C 6,H 21) 105.50 -0.000121 -0.03 105.47 62. A(C 5,C 6,H 21) 110.43 -0.000336 0.14 110.57 63. A(C 7,C 6,H 20) 108.92 0.000015 0.03 108.95 64. A(C 5,C 6,H 20) 110.67 0.000241 -0.32 110.35 65. A(C 7,C 6,H 21) 109.84 0.000225 -0.18 109.66 66. A(C 5,C 6,C 7) 111.30 -0.000020 0.35 111.66 67. A(C 8,C 7,H 22) 106.46 0.000156 -0.14 106.32 68. A(C 6,C 7,H 22) 107.13 -0.000036 0.06 107.19 69. A(C 2,C 7,H 22) 107.82 -0.000049 0.17 107.98 70. A(C 6,C 7,C 8) 114.27 0.000260 -0.36 113.91 71. A(C 2,C 7,C 8) 111.50 -0.000064 -0.02 111.48 72. A(C 2,C 7,C 6) 109.34 -0.000267 0.30 109.64 73. A(H 23,C 8,H 24) 104.52 -0.000085 0.06 104.58 74. A(C 7,C 8,C 9) 114.37 0.000121 0.18 114.55 75. A(C 9,C 8,H 24) 109.93 0.000051 -0.08 109.85 76. A(C 7,C 8,H 24) 109.54 -0.000104 -0.05 109.50 77. A(C 9,C 8,H 23) 108.47 0.000081 -0.06 108.41 78. A(C 7,C 8,H 23) 109.53 -0.000081 -0.06 109.47 79. A(C 0,C 9,C 8) 123.06 -0.000295 0.21 123.27 80. A(C 8,C 9,H 25) 117.37 0.000166 -0.08 117.29 81. A(C 0,C 9,H 25) 119.56 0.000129 -0.14 119.41 82. D(C 2,C 1,C 0,H 10) 164.80 -0.000122 -1.90 162.89 83. D(H 11,C 1,C 0,H 10) -72.68 0.000085 -2.01 -74.69 84. D(H 11,C 1,C 0,C 9) 105.43 -0.000025 -1.45 103.98 85. D(C 2,C 1,C 0,C 9) -17.09 -0.000232 -1.34 -18.43 86. D(H 12,C 1,C 0,C 9) -140.97 -0.000171 -1.51 -142.49 87. D(C 7,C 2,C 1,H 12) 167.62 0.000290 1.92 169.55 88. D(C 3,C 2,C 1,C 0) 167.48 0.000275 2.00 169.48 89. D(C 3,C 2,C 1,H 11) 45.47 0.000210 2.16 47.63 90. D(C 7,C 2,C 1,H 11) -78.89 0.000154 2.03 -76.85 91. D(C 3,C 2,C 1,H 12) -68.02 0.000346 2.05 -65.97 92. D(C 7,C 2,C 1,C 0) 43.12 0.000220 1.88 45.00 93. D(H 14,C 3,C 2,C 1) 105.80 -0.000031 2.64 108.44 94. D(C 4,C 3,C 2,C 7) -5.66 -0.000044 2.13 -3.54 95. D(C 4,C 3,C 2,C 1) -129.87 0.000005 2.17 -127.70 96. D(C 4,C 3,C 2,H 13) 112.01 -0.000254 2.46 114.47 97. D(H 14,C 3,C 2,H 13) -12.32 -0.000290 2.93 -9.39 98. D(H 14,C 3,C 2,C 7) -129.99 -0.000080 2.60 -127.39 99. D(H 16,C 4,C 3,H 14) -58.00 0.000137 -1.00 -59.00 100. D(C 5,C 4,C 3,H 15) -65.40 0.000298 -0.88 -66.28 101. D(H 16,C 4,C 3,C 2) 177.36 -0.000005 -0.50 176.87 102. D(C 5,C 4,C 3,H 14) 179.83 0.000494 -1.26 178.58 103. D(C 5,C 4,C 3,C 2) 55.20 0.000352 -0.76 54.44 104. D(H 16,C 4,C 3,H 15) 56.77 -0.000059 -0.62 56.15 105. D(H 18,C 5,C 4,H 17) -45.80 0.000184 -2.94 -48.74 106. D(H 18,C 5,C 4,H 16) 69.85 0.000144 -2.97 66.88 107. D(H 18,C 5,C 4,C 3) -167.90 -0.000156 -2.65 -170.55 108. D(C 6,C 5,C 4,H 17) 76.97 0.000182 -2.45 74.52 109. D(C 6,C 5,C 4,H 16) -167.38 0.000142 -2.48 -169.86 110. D(C 6,C 5,C 4,C 3) -45.13 -0.000158 -2.16 -47.29 111. D(C 7,C 6,C 5,H 18) 109.46 -0.000301 3.54 113.00 112. D(C 7,C 6,C 5,C 4) -12.60 -0.000331 3.10 -9.49 113. D(H 20,C 6,C 5,H 19) -13.15 -0.000155 3.61 -9.55 114. D(H 20,C 6,C 5,H 18) -129.26 -0.000131 3.60 -125.67 115. D(H 20,C 6,C 5,C 4) 108.68 -0.000161 3.16 111.84 116. D(C 7,C 6,C 5,H 19) -134.43 -0.000324 3.55 -130.88 117. D(C 8,C 7,C 6,H 20) 65.54 0.000087 -1.69 63.85 118. D(C 8,C 7,C 6,C 5) -172.16 0.000385 -1.84 -174.01 119. D(C 2,C 7,C 6,H 21) -175.31 0.000205 -1.50 -176.81 120. D(C 2,C 7,C 6,H 20) -60.22 0.000191 -1.62 -61.84 121. D(C 2,C 7,C 6,C 5) 62.08 0.000490 -1.78 60.30 122. D(C 8,C 7,C 2,H 13) 61.57 -0.000207 -1.14 60.43 123. D(C 8,C 7,C 2,C 3) -179.21 -0.000299 -0.93 -180.13 124. D(C 8,C 7,C 2,C 1) -55.09 -0.000066 -0.96 -56.04 125. D(C 6,C 7,C 2,H 13) -171.10 -0.000119 -1.38 -172.47 126. D(C 6,C 7,C 2,C 3) -51.87 -0.000211 -1.17 -53.04 127. D(C 8,C 7,C 6,H 21) -49.55 0.000100 -1.56 -51.11 128. D(C 6,C 7,C 2,C 1) 72.25 0.000021 -1.19 71.05 129. D(H 23,C 8,C 7,H 22) 35.90 -0.000041 -0.50 35.40 130. D(H 23,C 8,C 7,C 6) 153.95 0.000167 -0.69 153.26 131. D(H 23,C 8,C 7,C 2) -81.44 -0.000041 -0.59 -82.03 132. D(C 9,C 8,C 7,H 22) 157.90 0.000088 -0.50 157.40 133. D(C 9,C 8,C 7,C 6) -84.06 0.000297 -0.69 -84.75 134. D(C 9,C 8,C 7,C 2) 40.56 0.000088 -0.60 39.96 135. D(H 25,C 9,C 8,H 23) -70.17 -0.000034 1.53 -68.64 136. D(H 25,C 9,C 8,C 7) 167.26 -0.000073 1.53 168.79 137. D(C 0,C 9,C 8,H 24) -138.00 -0.000028 1.33 -136.67 138. D(C 0,C 9,C 8,H 23) 108.28 0.000003 1.33 109.61 139. D(C 0,C 9,C 8,C 7) -14.30 -0.000036 1.34 -12.96 140. D(H 25,C 9,C 0,H 10) -1.49 -0.000021 0.02 -1.47 141. D(H 25,C 9,C 0,C 1) -179.56 0.000103 -0.56 -180.12 142. D(C 8,C 9,C 0,H 10) -179.90 -0.000059 0.22 -179.68 143. D(C 8,C 9,C 0,C 1) 2.03 0.000064 -0.36 1.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.491 %) Internal coordinates : 0.000 s ( 0.603 %) B/P matrices and projection : 0.002 s (44.608 %) Hessian update/contruction : 0.000 s ( 8.529 %) Making the step : 0.001 s (30.096 %) Converting the step to Cartesian: 0.000 s ( 3.416 %) Storing new data : 0.000 s ( 0.625 %) Checking convergence : 0.000 s ( 0.893 %) Final printing : 0.000 s (10.717 %) Total time : 0.004 s Time for energy+gradient : 6.940 s Time for complete geometry iter : 7.493 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.441630 0.697917 -0.502871 C -1.090544 1.348912 -0.594724 C -0.104279 0.891498 0.496306 C 1.339920 1.392602 0.189827 C 2.376716 0.262410 0.215666 C 1.983921 -0.889869 -0.726322 C 0.497443 -1.318881 -0.559374 C -0.147649 -0.648347 0.664934 C -1.575093 -1.140004 0.970398 C -2.654502 -0.437266 0.191844 H -3.275403 1.170218 -1.049971 H -0.659856 1.133779 -1.603321 H -1.186731 2.456949 -0.572412 H -0.451110 1.332675 1.456641 H 1.633126 2.196921 0.895271 H 1.356751 1.856137 -0.821413 H 3.377336 0.654180 -0.062750 H 2.485502 -0.119434 1.253417 H 2.660873 -1.751899 -0.551422 H 2.165960 -0.573185 -1.775495 H -0.085539 -1.053539 -1.466571 H 0.416220 -2.422075 -0.467956 H 0.470724 -0.915210 1.548885 H -1.787247 -1.015786 2.058382 H -1.636169 -2.237927 0.796139 H -3.668741 -0.870774 0.226383 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.614012 1.318872 -0.950288 1 C 6.0000 0 12.011 -2.060829 2.549074 -1.123865 2 C 6.0000 0 12.011 -0.197058 1.684686 0.937882 3 C 6.0000 0 12.011 2.532081 2.631636 0.358721 4 C 6.0000 0 12.011 4.491343 0.495883 0.407549 5 C 6.0000 0 12.011 3.749067 -1.681608 -1.372550 6 C 6.0000 0 12.011 0.940031 -2.492324 -1.057063 7 C 6.0000 0 12.011 -0.279016 -1.225198 1.256543 8 C 6.0000 0 12.011 -2.976494 -2.154296 1.833787 9 C 6.0000 0 12.011 -5.016282 -0.826314 0.362533 10 H 1.0000 0 1.008 -6.189615 2.211392 -1.984158 11 H 1.0000 0 1.008 -1.246946 2.142532 -3.029837 12 H 1.0000 0 1.008 -2.242597 4.642961 -1.081703 13 H 1.0000 0 1.008 -0.852475 2.518390 2.752652 14 H 1.0000 0 1.008 3.086160 4.151579 1.691817 15 H 1.0000 0 1.008 2.563887 3.507591 -1.552246 16 H 1.0000 0 1.008 6.382240 1.236222 -0.118580 17 H 1.0000 0 1.008 4.696918 -0.225697 2.368614 18 H 1.0000 0 1.008 5.028321 -3.310610 -1.042036 19 H 1.0000 0 1.008 4.093072 -1.083162 -3.355200 20 H 1.0000 0 1.008 -0.161645 -1.990900 -2.771417 21 H 1.0000 0 1.008 0.786541 -4.577059 -0.884308 22 H 1.0000 0 1.008 0.889539 -1.729496 2.926968 23 H 1.0000 0 1.008 -3.377407 -1.919557 3.889777 24 H 1.0000 0 1.008 -3.091911 -4.229070 1.504486 25 H 1.0000 0 1.008 -6.932915 -1.645525 0.427801 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502553228732 0.00000000 0.00000000 C 2 1 0 1.540224567164 113.81699612 0.00000000 C 3 2 1 1.559084372628 111.00534342 169.39352682 C 4 3 2 1.533931994603 112.70445124 232.42194766 C 5 4 3 1.539277949562 111.63942866 54.41232506 C 6 5 4 1.556129346244 112.61168795 312.75388623 C 7 6 5 1.537754865296 111.46466558 350.48595212 C 8 7 6 1.540334440575 114.04560885 185.88649609 C 1 2 3 1.347807435462 122.57735787 341.61143906 H 1 2 3 1.103433214050 117.62541604 162.95336235 H 2 1 3 1.117605823715 108.55941997 122.33441273 H 2 1 3 1.112428077873 110.64475701 235.94983648 H 3 2 1 1.112282219450 107.10509536 288.68306785 H 4 3 2 1.109301904203 110.66310849 108.55108688 H 4 3 2 1.112544288589 109.06276808 352.58667583 H 5 4 3 1.110062651161 110.18239621 176.84930403 H 5 4 3 1.111110044022 109.57955508 292.50654548 H 6 5 4 1.109932800779 109.22749037 189.48129112 H 6 5 4 1.110941568605 108.82854267 74.56178481 H 7 6 5 1.110531531162 110.36183897 111.78834890 H 7 6 5 1.109951582808 110.65571903 228.11757512 H 8 7 6 1.111291670231 107.16650355 303.28602283 H 9 8 7 1.115413720597 109.52081606 153.27524365 H 9 8 7 1.113342282226 109.54621019 39.09233992 H 10 1 2 1.103540396949 119.48218515 179.90546882 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839414103942 0.00000000 0.00000000 C 2 1 0 2.910602616678 113.81699612 0.00000000 C 3 2 1 2.946242483944 111.00534342 169.39352682 C 4 3 2 2.898711377858 112.70445124 232.42194766 C 5 4 3 2.908813768655 111.63942866 54.41232506 C 6 5 4 2.940658293360 112.61168795 312.75388623 C 7 6 5 2.905935556515 111.46466558 350.48595212 C 8 7 6 2.910810247334 114.04560885 185.88649609 C 1 2 3 2.546986934285 122.57735787 341.61143906 H 1 2 3 2.085186581626 117.62541604 162.95336235 H 2 1 3 2.111968932496 108.55941997 122.33441273 H 2 1 3 2.102184410864 110.64475701 235.94983648 H 3 2 1 2.101908778390 107.10509536 288.68306785 H 4 3 2 2.096276798781 110.66310849 108.55108688 H 4 3 2 2.102404017291 109.06276808 352.58667583 H 5 4 3 2.097714402189 110.18239621 176.84930403 H 5 4 3 2.099693687851 109.57955508 292.50654548 H 6 5 4 2.097469020528 109.22749037 189.48129112 H 6 5 4 2.099375315452 108.82854267 74.56178481 H 7 6 5 2.098600456980 110.36183897 111.78834890 H 7 6 5 2.097504513420 110.65571903 228.11757512 H 8 7 6 2.100036911645 107.16650355 303.28602283 H 9 8 7 2.107826457946 109.52081606 153.27524365 H 9 8 7 2.103912006721 109.54621019 39.09233992 H 10 1 2 2.085389127951 119.48218515 179.90546882 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5562 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13997 la=0 lb=0: 1863 shell pairs la=1 lb=0: 2100 shell pairs la=1 lb=1: 621 shell pairs la=2 lb=0: 586 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.838944460871 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.636e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110271 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8646800812405218 0.00e+00 5.13e-04 3.98e-03 1.07e-02 0.700 0.3 2 -389.8651856398169002 -5.06e-04 4.70e-04 3.64e-03 8.28e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8655752449133161 -3.90e-04 3.66e-04 2.77e-03 6.01e-03 0.700 0.2 4 -389.8658518718424375 -2.77e-04 9.03e-04 6.67e-03 4.27e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8664993238703573 -6.47e-04 3.37e-05 1.80e-04 7.77e-05 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8664996549455282 -3.31e-07 2.67e-05 1.25e-04 3.79e-05 0.3 7 -389.8664997374684162 -8.25e-08 5.72e-06 3.94e-05 5.42e-06 0.2 8 -389.8664997281169917 9.35e-09 3.68e-06 2.28e-05 9.17e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86649973984515 Eh -10608.80680 eV Components: Nuclear Repulsion : 556.83894446087083 Eh 15152.35801 eV Electronic Energy : -946.70544420071599 Eh -25761.16481 eV One Electron Energy: -1629.41260224694656 Eh -44338.57104 eV Two Electron Energy: 682.70715804623057 Eh 18577.40623 eV Virial components: Potential Energy : -774.84098240383310 Eh -21084.49505 eV Kinetic Energy : 384.97448266398794 Eh 10475.68825 eV Virial Ratio : 2.01270738008921 DFT components: N(Alpha) : 37.999933010238 electrons N(Beta) : 37.999933010238 electrons N(Total) : 75.999866020476 electrons E(X) : -57.069385141956 Eh E(C) : -2.517495178962 Eh E(XC) : -59.586880320918 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.3514e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2761e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6772e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.7652e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.1701e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0237e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028287675 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.894787414792 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000560024 0.000236266 -0.000192187 2 C : -0.000280941 0.000486652 -0.000244669 3 C : -0.000006393 0.000323316 0.000167697 4 C : 0.000368991 0.000464075 0.000078300 5 C : 0.000552397 0.000063902 0.000088043 6 C : 0.000472916 -0.000292348 -0.000235927 7 C : 0.000211247 -0.000520588 -0.000236874 8 C : -0.000031489 -0.000240503 0.000241043 9 C : -0.000340315 -0.000372180 0.000332217 10 C : -0.000589829 -0.000125190 0.000056688 11 H : -0.000117780 0.000050253 -0.000058686 12 H : -0.000097313 0.000130557 -0.000116925 13 H : -0.000072548 0.000148933 -0.000050495 14 H : -0.000011574 0.000121540 0.000098932 15 H : 0.000097246 0.000134717 0.000059075 16 H : 0.000095647 0.000132132 -0.000013867 17 H : 0.000129396 0.000029354 0.000000805 18 H : 0.000145905 0.000014272 0.000041817 19 H : 0.000105657 -0.000081731 -0.000046480 20 H : 0.000119952 -0.000067270 -0.000096089 21 H : 0.000049498 -0.000135213 -0.000115934 22 H : 0.000047719 -0.000174864 -0.000055792 23 H : 0.000015592 -0.000083577 0.000108738 24 H : -0.000088237 -0.000083123 0.000124031 25 H : -0.000082998 -0.000121424 0.000063848 26 H : -0.000132725 -0.000037957 0.000002691 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 ... 0.0018973473 RMS gradient ... 0.0002148323 MAX gradient ... 0.0005898290 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000119576 0.000098452 0.000107384 2 C : 0.000243124 -0.000243490 0.001067752 3 C : -0.000361101 -0.000376409 0.000035453 4 C : -0.000150377 0.001061163 0.000011859 5 C : -0.000306711 -0.000000024 0.000231849 6 C : 0.000357082 -0.000586414 0.000406096 7 C : -0.000598914 0.000215444 -0.000469329 8 C : 0.000890369 0.000227115 -0.000309139 9 C : 0.000256086 0.000104988 0.000584998 10 C : -0.000295844 -0.000620786 -0.000220897 11 H : 0.000198476 0.000319074 0.000052589 12 H : -0.000433078 -0.000300797 -0.000340549 13 H : 0.000306260 0.000050783 -0.000661899 14 H : -0.000184481 -0.000074448 0.000046628 15 H : -0.000051923 0.000015423 -0.000184277 16 H : -0.000039754 -0.000295564 -0.000123121 17 H : -0.000003518 -0.000063133 0.000130344 18 H : -0.000057123 -0.000008683 -0.000058090 19 H : 0.000098036 0.000096713 -0.000017754 20 H : -0.000060965 -0.000048907 0.000023592 21 H : 0.000379112 0.000387694 0.000013116 22 H : -0.000175186 0.000026101 -0.000394304 23 H : -0.000078728 -0.000273742 0.000089156 24 H : 0.000098577 0.000117610 0.000023085 25 H : 0.000057776 -0.000030074 -0.000070268 26 H : 0.000032382 0.000201913 0.000025726 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000574479 0.0004690283 0.0006831922 Norm of the Cartesian gradient ... 0.0028214934 RMS gradient ... 0.0003194712 MAX gradient ... 0.0010677517 ------- TIMINGS ------- Total SCF gradient time .... 1.450 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.071 sec ( 4.9%) RI-J Coulomb gradient .... 0.269 sec ( 18.6%) XC gradient .... 1.067 sec ( 73.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.894787415 Eh Current gradient norm .... 0.002821493 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 .... 0.953759185 Lowest eigenvalues of augmented Hessian: -0.000256723 0.000969678 0.003621122 0.011947041 0.019126183 Length of the computed step .... 0.315144348 The final length of the internal step .... 0.315144348 Converting the step to Cartesian space: Initial RMS(Int)= 0.0263536943 Transforming coordinates: Iter 0: RMS(Cart)= 0.0497412395 RMS(Int)= 0.0263127381 Iter 5: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000117 done Storing new coordinates .... done The predicted energy change is .... -0.000141110 Previously predicted energy change .... -0.000079968 Actually observed energy change .... -0.000106008 Ratio of predicted to observed change .... 1.325626985 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001060080 0.0000050000 NO RMS gradient 0.0002089958 0.0001000000 NO MAX gradient 0.0005562049 0.0003000000 NO RMS step 0.0263536943 0.0020000000 NO MAX step 0.0858284731 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.59 Max(Dihed) 4.92 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) 1.5026 -0.000227 0.0012 1.5037 2. B(C 2,C 1) 1.5402 -0.000250 0.0010 1.5412 3. B(C 3,C 2) 1.5591 -0.000094 0.0003 1.5593 4. B(C 4,C 3) 1.5339 0.000139 0.0008 1.5348 5. B(C 5,C 4) 1.5393 0.000010 -0.0012 1.5381 6. B(C 6,C 5) 1.5561 -0.000089 0.0012 1.5573 7. B(C 7,C 2) 1.5497 -0.000094 -0.0012 1.5484 8. B(C 7,C 6) 1.5378 0.000124 0.0007 1.5385 9. B(C 8,C 7) 1.5403 0.000008 0.0017 1.5420 10. B(C 9,C 8) 1.5050 0.000095 0.0001 1.5051 11. B(C 9,C 0) 1.3478 0.000015 0.0007 1.3485 12. B(H 10,C 0) 1.1034 -0.000037 -0.0003 1.1032 13. B(H 11,C 1) 1.1176 0.000201 -0.0001 1.1175 14. B(H 12,C 1) 1.1124 0.000013 -0.0005 1.1119 15. B(H 13,C 2) 1.1123 0.000068 -0.0001 1.1122 16. B(H 14,C 3) 1.1093 -0.000119 -0.0004 1.1089 17. B(H 15,C 3) 1.1125 -0.000016 -0.0004 1.1121 18. B(H 16,C 4) 1.1101 -0.000061 -0.0001 1.1100 19. B(H 17,C 4) 1.1111 -0.000050 0.0000 1.1111 20. B(H 18,C 5) 1.1099 -0.000014 -0.0003 1.1096 21. B(H 19,C 5) 1.1109 -0.000051 0.0004 1.1113 22. B(H 20,C 6) 1.1105 -0.000116 -0.0001 1.1104 23. B(H 21,C 6) 1.1100 -0.000044 -0.0000 1.1099 24. B(H 22,C 7) 1.1113 0.000091 -0.0004 1.1108 25. B(H 23,C 8) 1.1154 0.000015 -0.0001 1.1153 26. B(H 24,C 8) 1.1133 0.000035 0.0001 1.1134 27. B(H 25,C 9) 1.1035 -0.000110 0.0000 1.1036 28. A(C 1,C 0,H 10) 117.63 -0.000362 0.35 117.97 29. A(C 9,C 0,H 10) 119.78 0.000358 -0.01 119.77 30. A(C 1,C 0,C 9) 122.58 0.000006 -0.31 122.26 31. A(H 11,C 1,H 12) 104.07 -0.000232 0.23 104.30 32. A(C 2,C 1,H 12) 109.69 0.000082 0.28 109.97 33. A(C 2,C 1,H 11) 109.59 0.000343 -0.09 109.50 34. A(C 0,C 1,H 11) 108.56 -0.000384 0.12 108.68 35. A(C 0,C 1,C 2) 113.82 0.000265 -0.51 113.31 36. A(C 0,C 1,H 12) 110.64 -0.000118 0.04 110.69 37. A(C 7,C 2,H 13) 106.94 -0.000015 0.23 107.18 38. A(C 1,C 2,H 13) 107.11 -0.000047 -0.34 106.77 39. A(C 3,C 2,H 13) 109.33 -0.000009 -0.11 109.23 40. A(C 1,C 2,C 7) 110.75 -0.000244 -0.21 110.53 41. A(C 1,C 2,C 3) 111.01 0.000128 0.11 111.12 42. A(C 3,C 2,C 7) 111.51 0.000175 0.28 111.79 43. A(H 14,C 3,H 15) 105.78 0.000196 0.38 106.16 44. A(C 4,C 3,H 15) 108.18 -0.000185 0.22 108.40 45. A(C 2,C 3,H 14) 110.66 0.000018 -0.28 110.38 46. A(C 2,C 3,C 4) 112.70 -0.000327 -0.13 112.58 47. A(C 4,C 3,H 14) 110.17 0.000066 -0.27 109.91 48. A(C 2,C 3,H 15) 109.06 0.000265 0.14 109.20 49. A(C 5,C 4,H 16) 109.92 -0.000167 0.13 110.06 50. A(C 3,C 4,H 16) 110.18 0.000062 0.25 110.44 51. A(C 3,C 4,C 5) 111.64 -0.000007 0.00 111.64 52. A(H 16,C 4,H 17) 105.50 0.000089 -0.04 105.46 53. A(C 5,C 4,H 17) 109.83 -0.000024 -0.16 109.67 54. A(C 3,C 4,H 17) 109.58 0.000053 -0.21 109.37 55. A(C 4,C 5,C 6) 112.61 -0.000027 0.05 112.66 56. A(H 18,C 5,H 19) 105.68 0.000084 -0.13 105.55 57. A(C 6,C 5,H 19) 109.66 -0.000155 -0.06 109.60 58. A(C 4,C 5,H 19) 108.83 -0.000125 -0.34 108.49 59. A(C 6,C 5,H 18) 110.58 0.000057 0.27 110.86 60. A(C 4,C 5,H 18) 109.23 0.000170 0.20 109.43 61. A(H 20,C 6,H 21) 105.45 -0.000193 -0.14 105.31 62. A(C 5,C 6,H 21) 110.66 -0.000160 0.17 110.83 63. A(C 7,C 6,H 20) 109.03 0.000275 0.09 109.11 64. A(C 5,C 6,H 20) 110.36 -0.000107 -0.22 110.14 65. A(C 7,C 6,H 21) 109.70 0.000364 -0.38 109.32 66. A(C 5,C 6,C 7) 111.46 -0.000170 0.44 111.90 67. A(C 8,C 7,H 22) 106.34 -0.000288 0.00 106.34 68. A(C 6,C 7,H 22) 107.17 0.000080 0.08 107.25 69. A(C 2,C 7,H 22) 108.04 0.000256 0.12 108.16 70. A(C 6,C 7,C 8) 114.05 0.000287 -0.59 113.45 71. A(C 2,C 7,C 8) 111.39 -0.000120 -0.13 111.25 72. A(C 2,C 7,C 6) 109.57 -0.000201 0.54 110.11 73. A(H 23,C 8,H 24) 104.60 0.000040 0.05 104.65 74. A(C 7,C 8,C 9) 114.39 0.000259 -0.07 114.33 75. A(C 9,C 8,H 24) 109.89 -0.000050 -0.06 109.82 76. A(C 7,C 8,H 24) 109.55 -0.000106 0.00 109.55 77. A(C 9,C 8,H 23) 108.43 0.000078 -0.02 108.41 78. A(C 7,C 8,H 23) 109.52 -0.000241 0.11 109.63 79. A(C 0,C 9,C 8) 123.14 -0.000368 0.10 123.24 80. A(C 8,C 9,H 25) 117.36 0.000324 -0.06 117.29 81. A(C 0,C 9,H 25) 119.48 0.000043 -0.05 119.43 82. D(C 2,C 1,C 0,H 10) 162.95 -0.000309 -1.04 161.91 83. D(H 11,C 1,C 0,H 10) -74.71 0.000029 -1.40 -76.11 84. D(H 11,C 1,C 0,C 9) 103.95 0.000128 -0.39 103.55 85. D(C 2,C 1,C 0,C 9) -18.39 -0.000211 -0.04 -18.43 86. D(H 12,C 1,C 0,C 9) -142.44 -0.000427 -0.05 -142.49 87. D(C 7,C 2,C 1,H 12) 169.52 0.000414 0.33 169.85 88. D(C 3,C 2,C 1,C 0) 169.39 0.000451 0.76 170.15 89. D(C 3,C 2,C 1,H 11) 47.63 0.000511 1.02 48.65 90. D(C 7,C 2,C 1,H 11) -76.81 0.000370 0.70 -76.11 91. D(C 3,C 2,C 1,H 12) -66.04 0.000556 0.65 -65.39 92. D(C 7,C 2,C 1,C 0) 44.96 0.000310 0.44 45.40 93. D(H 14,C 3,C 2,C 1) 108.55 -0.000048 3.03 111.58 94. D(C 4,C 3,C 2,C 7) -3.58 -0.000284 2.35 -1.22 95. D(C 4,C 3,C 2,C 1) -127.58 -0.000189 2.35 -125.23 96. D(C 4,C 3,C 2,H 13) 114.48 -0.000202 2.77 117.24 97. D(H 14,C 3,C 2,H 13) -9.39 -0.000062 3.44 -5.95 98. D(H 14,C 3,C 2,C 7) -127.45 -0.000144 3.03 -124.42 99. D(H 16,C 4,C 3,H 14) -59.01 0.000024 -1.45 -60.46 100. D(C 5,C 4,C 3,H 15) -66.26 0.000364 -1.38 -67.64 101. D(H 16,C 4,C 3,C 2) 176.85 0.000189 -0.77 176.08 102. D(C 5,C 4,C 3,H 14) 178.55 0.000199 -1.81 176.74 103. D(C 5,C 4,C 3,C 2) 54.41 0.000363 -1.13 53.28 104. D(H 16,C 4,C 3,H 15) 56.18 0.000189 -1.02 55.16 105. D(H 18,C 5,C 4,H 17) -48.76 -0.000119 -3.45 -52.21 106. D(H 18,C 5,C 4,H 16) 66.89 -0.000121 -3.53 63.37 107. D(H 18,C 5,C 4,C 3) -170.52 -0.000164 -3.10 -173.62 108. D(C 6,C 5,C 4,H 17) 74.51 0.000060 -2.92 71.60 109. D(C 6,C 5,C 4,H 16) -169.83 0.000058 -2.99 -172.82 110. D(C 6,C 5,C 4,C 3) -47.25 0.000015 -2.57 -49.81 111. D(C 7,C 6,C 5,H 18) 113.00 -0.000237 4.68 117.67 112. D(C 7,C 6,C 5,C 4) -9.51 -0.000480 4.17 -5.34 113. D(H 20,C 6,C 5,H 19) -9.55 -0.000032 4.88 -4.67 114. D(H 20,C 6,C 5,H 18) -125.70 -0.000076 4.92 -120.78 115. D(H 20,C 6,C 5,C 4) 111.79 -0.000319 4.42 116.20 116. D(C 7,C 6,C 5,H 19) -130.85 -0.000193 4.64 -126.21 117. D(C 8,C 7,C 6,H 20) 63.81 0.000395 -3.34 60.47 118. D(C 8,C 7,C 6,C 5) -174.11 0.000336 -3.27 -177.38 119. D(C 2,C 7,C 6,H 21) -176.82 0.000377 -2.80 -179.62 120. D(C 2,C 7,C 6,H 20) -61.81 0.000500 -3.14 -64.95 121. D(C 2,C 7,C 6,C 5) 60.27 0.000441 -3.07 57.20 122. D(C 8,C 7,C 2,H 13) 60.41 -0.000278 -0.43 59.98 123. D(C 8,C 7,C 2,C 3) 179.89 -0.000199 -0.23 179.65 124. D(C 8,C 7,C 2,C 1) -55.97 -0.000085 -0.02 -55.98 125. D(C 6,C 7,C 2,H 13) -172.46 -0.000146 -0.88 -173.35 126. D(C 6,C 7,C 2,C 3) -52.98 -0.000066 -0.69 -53.67 127. D(C 8,C 7,C 6,H 21) -51.20 0.000273 -3.00 -54.20 128. D(C 6,C 7,C 2,C 1) 71.16 0.000048 -0.47 70.69 129. D(H 23,C 8,C 7,H 22) 35.40 0.000064 -0.67 34.72 130. D(H 23,C 8,C 7,C 6) 153.28 0.000136 -0.91 152.37 131. D(H 23,C 8,C 7,C 2) -82.07 -0.000007 -0.77 -82.84 132. D(C 9,C 8,C 7,H 22) 157.34 0.000166 -0.66 156.68 133. D(C 9,C 8,C 7,C 6) -84.78 0.000238 -0.90 -85.68 134. D(C 9,C 8,C 7,C 2) 39.87 0.000095 -0.75 39.12 135. D(H 25,C 9,C 8,H 23) -68.64 0.000035 1.28 -67.36 136. D(H 25,C 9,C 8,C 7) 168.82 0.000110 1.20 170.02 137. D(C 0,C 9,C 8,H 24) -136.65 0.000058 1.18 -135.47 138. D(C 0,C 9,C 8,H 23) 109.58 -0.000006 1.17 110.75 139. D(C 0,C 9,C 8,C 7) -12.96 0.000069 1.09 -11.87 140. D(H 25,C 9,C 0,H 10) -1.46 0.000001 0.25 -1.22 141. D(H 25,C 9,C 0,C 1) 179.91 -0.000090 -0.79 179.12 142. D(C 8,C 9,C 0,H 10) -179.65 0.000037 0.37 -179.28 143. D(C 8,C 9,C 0,C 1) 1.72 -0.000053 -0.66 1.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.481 %) Internal coordinates : 0.000 s ( 0.634 %) B/P matrices and projection : 0.002 s (43.981 %) Hessian update/contruction : 0.000 s ( 8.718 %) Making the step : 0.001 s (30.653 %) Converting the step to Cartesian: 0.000 s ( 3.474 %) Storing new data : 0.000 s ( 0.568 %) Checking convergence : 0.000 s ( 0.765 %) Final printing : 0.000 s (10.728 %) Total time : 0.005 s Time for energy+gradient : 6.695 s Time for complete geometry iter : 7.237 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.430091 0.696189 -0.522669 C -1.074066 1.340500 -0.610759 C -0.102566 0.891088 0.499084 C 1.344227 1.397616 0.212076 C 2.376728 0.262490 0.204538 C 1.968370 -0.869990 -0.752301 C 0.500438 -1.340278 -0.531695 C -0.147911 -0.647126 0.679267 C -1.580754 -1.136291 0.970512 C -2.651670 -0.429188 0.185495 H -3.263232 1.171345 -1.067740 H -0.631818 1.105346 -1.609681 H -1.167301 2.448486 -0.605298 H -0.468056 1.343228 1.447194 H 1.637220 2.168731 0.953210 H 1.365862 1.898218 -0.780748 H 3.378716 0.651858 -0.072046 H 2.489345 -0.140135 1.234024 H 2.675750 -1.717898 -0.643415 H 2.092109 -0.511317 -1.796867 H -0.108413 -1.133786 -1.437093 H 0.455490 -2.440525 -0.392603 H 0.458774 -0.908274 1.572414 H -1.803268 -1.016283 2.056816 H -1.643192 -2.233250 0.790180 H -3.670695 -0.850754 0.227596 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.592207 1.315606 -0.987701 1 C 6.0000 0 12.011 -2.029691 2.533178 -1.154168 2 C 6.0000 0 12.011 -0.193821 1.683913 0.943132 3 C 6.0000 0 12.011 2.540221 2.641112 0.400765 4 C 6.0000 0 12.011 4.491365 0.496034 0.386521 5 C 6.0000 0 12.011 3.719680 -1.644044 -1.421644 6 C 6.0000 0 12.011 0.945691 -2.532758 -1.004758 7 C 6.0000 0 12.011 -0.279511 -1.222891 1.283628 8 C 6.0000 0 12.011 -2.987193 -2.147279 1.834002 9 C 6.0000 0 12.011 -5.010930 -0.811048 0.350534 10 H 1.0000 0 1.008 -6.166615 2.213520 -2.017735 11 H 1.0000 0 1.008 -1.193962 2.088802 -3.041856 12 H 1.0000 0 1.008 -2.205878 4.626968 -1.143847 13 H 1.0000 0 1.008 -0.884498 2.538334 2.734800 14 H 1.0000 0 1.008 3.093898 4.098308 1.801305 15 H 1.0000 0 1.008 2.581105 3.587113 -1.475399 16 H 1.0000 0 1.008 6.384848 1.231834 -0.136148 17 H 1.0000 0 1.008 4.704181 -0.264816 2.331967 18 H 1.0000 0 1.008 5.056435 -3.246357 -1.215879 19 H 1.0000 0 1.008 3.953513 -0.966248 -3.395586 20 H 1.0000 0 1.008 -0.204872 -2.142546 -2.715713 21 H 1.0000 0 1.008 0.860752 -4.611925 -0.741912 22 H 1.0000 0 1.008 0.866958 -1.716388 2.971432 23 H 1.0000 0 1.008 -3.407682 -1.920497 3.886819 24 H 1.0000 0 1.008 -3.105183 -4.220231 1.493224 25 H 1.0000 0 1.008 -6.936608 -1.607692 0.430095 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503895389152 0.00000000 0.00000000 C 2 1 0 1.541926431183 113.64540221 0.00000000 C 3 2 1 1.559536621102 110.93930994 170.20804067 C 4 3 2 1.534479274784 112.63517878 234.67153230 C 5 4 3 1.537793762428 111.66328570 53.26090663 C 6 5 4 1.557132712907 112.61901888 310.18655566 C 7 6 5 1.538584880544 111.88197441 354.71301230 C 8 7 6 1.541799859005 113.41299275 182.72639452 C 1 2 3 1.347985675802 122.45685004 341.52977873 H 1 2 3 1.103176710622 117.87153024 161.85327308 H 2 1 3 1.117463486216 108.60563034 122.04986696 H 2 1 3 1.111914941805 110.54978397 235.93056148 H 3 2 1 1.112171442196 106.74156957 289.13924644 H 4 3 2 1.108937471413 110.36286229 111.47060887 H 4 3 2 1.112100847251 109.18059636 355.13492106 H 5 4 3 1.109994337618 110.43394925 176.06947716 H 5 4 3 1.111139211922 109.37172520 291.69187229 H 6 5 4 1.109589986339 109.41474834 186.39968795 H 6 5 4 1.111339342898 108.51708990 71.71772810 H 7 6 5 1.110443620215 110.19460641 116.25292261 H 7 6 5 1.109915053614 110.81315956 232.42699988 H 8 7 6 1.110845265567 107.26334798 299.81181220 H 9 8 7 1.115334078973 109.58777334 152.36156019 H 9 8 7 1.113435030263 109.51742102 38.12202073 H 10 1 2 1.103586350346 119.38905110 179.10891441 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841950419564 0.00000000 0.00000000 C 2 1 0 2.913818673591 113.64540221 0.00000000 C 3 2 1 2.947097109704 110.93930994 170.20804067 C 4 3 2 2.899745587520 112.63517878 234.67153230 C 5 4 3 2.906009061440 111.66328570 53.26090663 C 6 5 4 2.942554381564 112.61901888 310.18655566 C 7 6 5 2.907504058020 111.88197441 354.71301230 C 8 7 6 2.913579486838 113.41299275 182.72639452 C 1 2 3 2.547323759715 122.45685004 341.52977873 H 1 2 3 2.084701860396 117.87153024 161.85327308 H 2 1 3 2.111699953605 108.60563034 122.04986696 H 2 1 3 2.101214724227 110.54978397 235.93056148 H 3 2 1 2.101699439718 106.74156957 289.13924644 H 4 3 2 2.095588120614 110.36286229 111.47060887 H 4 3 2 2.101566034606 109.18059636 355.13492106 H 5 4 3 2.097585308302 110.43394925 176.06947716 H 5 4 3 2.099748807194 109.37172520 291.69187229 H 6 5 4 2.096821195123 109.41474834 186.39968795 H 6 5 4 2.100126999930 108.51708990 71.71772810 H 7 6 5 2.098434329366 110.19460641 116.25292261 H 7 6 5 2.097435483247 110.81315956 232.42699988 H 8 7 6 2.099193329084 107.26334798 299.81181220 H 9 8 7 2.107675957088 109.58777334 152.36156019 H 9 8 7 2.104087275111 109.51742102 38.12202073 H 10 1 2 2.085475967287 119.38905110 179.10891441 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5563 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13982 la=0 lb=0: 1863 shell pairs la=1 lb=0: 2100 shell pairs la=1 lb=1: 622 shell pairs la=2 lb=0: 586 shell pairs la=2 lb=1: 339 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.793598407069 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.614e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110289 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4242 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8642664009552163 0.00e+00 6.11e-04 4.89e-03 1.61e-02 0.700 0.2 2 -389.8649467873128742 -6.80e-04 5.58e-04 4.48e-03 1.25e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8654692750716322 -5.22e-04 4.34e-04 3.41e-03 9.06e-03 0.700 0.2 4 -389.8658397633610093 -3.70e-04 1.07e-03 8.22e-03 6.44e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8667064635219504 -8.67e-04 3.79e-05 2.27e-04 9.90e-05 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8667068160998497 -3.53e-07 2.82e-05 1.60e-04 3.35e-05 0.2 7 -389.8667068928385788 -7.67e-08 6.62e-06 5.00e-05 6.17e-06 0.2 8 -389.8667068852803368 7.56e-09 4.28e-06 2.79e-05 7.86e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86670689952837 Eh -10608.81244 eV Components: Nuclear Repulsion : 556.79359840706877 Eh 15151.12408 eV Electronic Energy : -946.66030530659714 Eh -25759.93652 eV One Electron Energy: -1629.32507394583649 Eh -44336.18927 eV Two Electron Energy: 682.66476863923936 Eh 18576.25275 eV Virial components: Potential Energy : -774.83561069359735 Eh -21084.34887 eV Kinetic Energy : 384.96890379406904 Eh 10475.53644 eV Virial Ratio : 2.01272259410355 DFT components: N(Alpha) : 37.999947386232 electrons N(Beta) : 37.999947386232 electrons N(Total) : 75.999894772465 electrons E(X) : -57.068109812499 Eh E(C) : -2.517222948250 Eh E(XC) : -59.585332760749 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.5582e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7853e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2808e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9005e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.8593e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6307e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028291279 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.894998178393 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000559352 0.000237521 -0.000198847 2 C : -0.000282127 0.000487839 -0.000249394 3 C : -0.000006409 0.000324382 0.000170005 4 C : 0.000370003 0.000465635 0.000087071 5 C : 0.000554871 0.000063829 0.000084744 6 C : 0.000474449 -0.000289038 -0.000246561 7 C : 0.000210904 -0.000530329 -0.000225185 8 C : -0.000032715 -0.000241406 0.000246578 9 C : -0.000341177 -0.000370631 0.000331005 10 C : -0.000590394 -0.000121706 0.000053915 11 H : -0.000117226 0.000050237 -0.000059730 12 H : -0.000097146 0.000129274 -0.000117809 13 H : -0.000072054 0.000148863 -0.000053139 14 H : -0.000012132 0.000121693 0.000097815 15 H : 0.000097126 0.000133518 0.000061951 16 H : 0.000094571 0.000132940 -0.000011710 17 H : 0.000129632 0.000029002 0.000000049 18 H : 0.000145453 0.000013867 0.000039833 19 H : 0.000104928 -0.000080274 -0.000049715 20 H : 0.000122789 -0.000066862 -0.000099371 21 H : 0.000048542 -0.000139926 -0.000113057 22 H : 0.000048032 -0.000174863 -0.000050620 23 H : 0.000014308 -0.000083989 0.000112538 24 H : -0.000089006 -0.000082269 0.000123710 25 H : -0.000082903 -0.000120368 0.000063278 26 H : -0.000132968 -0.000036938 0.000002646 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 ... 0.0019041259 RMS gradient ... 0.0002155998 MAX gradient ... 0.0005903935 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000694683 -0.000174597 -0.001052517 2 C : 0.000352505 0.001582134 0.001362464 3 C : 0.000546367 -0.001354107 0.001158569 4 C : -0.000270845 0.002016908 -0.000953908 5 C : 0.000167284 0.000591837 -0.000531955 6 C : 0.000552127 -0.001074316 0.001082417 7 C : -0.001010678 -0.000386737 -0.000113198 8 C : 0.001589210 0.000375144 -0.000001906 9 C : -0.000234608 -0.000217440 0.000126631 10 C : 0.000069656 -0.000730039 0.000106348 11 H : 0.000043756 0.000229507 0.000429521 12 H : -0.000441184 -0.000591425 -0.000147190 13 H : 0.000044175 -0.000124540 -0.000695211 14 H : -0.000319639 0.000374582 -0.000240941 15 H : -0.000275730 -0.000505797 0.000198493 16 H : -0.000088489 -0.000496267 -0.000181676 17 H : 0.000149334 -0.000321579 0.000416960 18 H : -0.000333990 0.000104058 -0.000141356 19 H : 0.000278676 0.000347591 -0.000319830 20 H : -0.000000173 -0.000000134 -0.000002107 21 H : 0.000615122 0.000287238 -0.000040899 22 H : -0.000406037 0.000032477 -0.000482533 23 H : -0.000478715 -0.000502941 0.000008753 24 H : 0.000112419 0.000157677 0.000009544 25 H : 0.000030531 -0.000019805 -0.000204714 26 H : 0.000003608 0.000400571 0.000210240 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002652331 0.0005575288 0.0003987547 Norm of the Cartesian gradient ... 0.0052034858 RMS gradient ... 0.0005891787 MAX gradient ... 0.0020169083 ------- TIMINGS ------- Total SCF gradient time .... 1.258 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.059 sec ( 4.7%) RI-J Coulomb gradient .... 0.258 sec ( 20.5%) XC gradient .... 0.897 sec ( 71.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.894998178 Eh Current gradient norm .... 0.005203486 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 .... 0.828083316 Lowest eigenvalues of augmented Hessian: -0.000521253 0.000633201 0.003386999 0.013004102 0.017740533 Length of the computed step .... 0.676991118 The final length of the internal step .... 0.676991118 Converting the step to Cartesian space: Initial RMS(Int)= 0.0566128413 Transforming coordinates: Iter 0: RMS(Cart)= 0.1137947123 RMS(Int)= 0.8952936114 Iter 5: RMS(Cart)= 0.0000022730 RMS(Int)= 0.0000015726 done Storing new coordinates .... done The predicted energy change is .... -0.000380076 Previously predicted energy change .... -0.000141110 Actually observed energy change .... -0.000210764 Ratio of predicted to observed change .... 1.493610910 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002107636 0.0000050000 NO RMS gradient 0.0002976202 0.0001000000 NO MAX gradient 0.0008270498 0.0003000000 NO RMS step 0.0566128413 0.0020000000 NO MAX step 0.1904926356 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0041 Max(Angles) 1.32 Max(Dihed) 10.91 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) 1.5039 0.000392 0.0019 1.5058 2. B(C 2,C 1) 1.5419 0.000490 0.0033 1.5452 3. B(C 3,C 2) 1.5595 -0.000033 0.0006 1.5602 4. B(C 4,C 3) 1.5345 0.000391 0.0001 1.5346 5. B(C 5,C 4) 1.5378 0.000159 -0.0041 1.5337 6. B(C 6,C 5) 1.5571 0.000506 0.0013 1.5585 7. B(C 7,C 2) 1.5494 0.000427 -0.0014 1.5480 8. B(C 7,C 6) 1.5386 0.000213 0.0014 1.5400 9. B(C 8,C 7) 1.5418 0.000326 0.0010 1.5428 10. B(C 9,C 8) 1.5044 -0.000045 -0.0019 1.5025 11. B(C 9,C 0) 1.3480 0.000175 -0.0003 1.3476 12. B(H 10,C 0) 1.1032 -0.000144 -0.0003 1.1028 13. B(H 11,C 1) 1.1175 0.000087 0.0002 1.1177 14. B(H 12,C 1) 1.1119 -0.000131 -0.0007 1.1112 15. B(H 13,C 2) 1.1122 0.000051 -0.0000 1.1122 16. B(H 14,C 3) 1.1089 -0.000292 -0.0003 1.1086 17. B(H 15,C 3) 1.1121 -0.000064 -0.0008 1.1113 18. B(H 16,C 4) 1.1100 -0.000084 0.0000 1.1100 19. B(H 17,C 4) 1.1111 -0.000197 0.0001 1.1113 20. B(H 18,C 5) 1.1096 -0.000115 -0.0006 1.1090 21. B(H 19,C 5) 1.1113 -0.000005 0.0008 1.1121 22. B(H 20,C 6) 1.1104 -0.000254 -0.0000 1.1104 23. B(H 21,C 6) 1.1099 -0.000074 0.0002 1.1101 24. B(H 22,C 7) 1.1108 -0.000137 -0.0006 1.1102 25. B(H 23,C 8) 1.1153 0.000003 -0.0001 1.1152 26. B(H 24,C 8) 1.1134 0.000047 0.0001 1.1135 27. B(H 25,C 9) 1.1036 -0.000149 0.0001 1.1037 28. A(C 1,C 0,H 10) 117.87 0.000076 0.37 118.24 29. A(C 9,C 0,H 10) 119.67 0.000197 -0.27 119.40 30. A(C 1,C 0,C 9) 122.46 -0.000271 -0.07 122.39 31. A(H 11,C 1,H 12) 104.32 -0.000151 0.51 104.83 32. A(C 2,C 1,H 12) 109.86 0.000458 -0.02 109.84 33. A(C 2,C 1,H 11) 109.43 0.000189 -0.28 109.15 34. A(C 0,C 1,H 11) 108.61 -0.000509 0.33 108.93 35. A(C 0,C 1,C 2) 113.65 0.000217 -0.12 113.52 36. A(C 0,C 1,H 12) 110.55 -0.000244 -0.37 110.18 37. A(C 7,C 2,H 13) 107.15 0.000322 0.23 107.38 38. A(C 1,C 2,H 13) 106.74 -0.000431 -0.49 106.25 39. A(C 3,C 2,H 13) 109.25 0.000033 -0.14 109.11 40. A(C 1,C 2,C 7) 110.77 -0.000016 0.04 110.81 41. A(C 1,C 2,C 3) 110.94 -0.000193 -0.19 110.75 42. A(C 3,C 2,C 7) 111.78 0.000271 0.52 112.30 43. A(H 14,C 3,H 15) 106.17 0.000560 0.45 106.62 44. A(C 4,C 3,H 15) 108.39 -0.000209 0.31 108.70 45. A(C 2,C 3,H 14) 110.36 -0.000191 -0.45 109.91 46. A(C 2,C 3,C 4) 112.64 -0.000394 0.11 112.75 47. A(C 4,C 3,H 14) 109.87 -0.000031 -0.47 109.40 48. A(C 2,C 3,H 15) 109.18 0.000328 0.12 109.30 49. A(C 5,C 4,H 16) 110.06 -0.000224 0.19 110.25 50. A(C 3,C 4,H 16) 110.43 0.000248 0.39 110.82 51. A(C 3,C 4,C 5) 111.66 0.000364 -0.00 111.66 52. A(H 16,C 4,H 17) 105.46 0.000093 -0.15 105.31 53. A(C 5,C 4,H 17) 109.67 -0.000194 -0.22 109.45 54. A(C 3,C 4,H 17) 109.37 -0.000310 -0.27 109.10 55. A(C 4,C 5,C 6) 112.62 0.000072 0.10 112.72 56. A(H 18,C 5,H 19) 105.54 -0.000008 -0.26 105.27 57. A(C 6,C 5,H 19) 109.61 -0.000167 -0.06 109.55 58. A(C 4,C 5,H 19) 108.52 -0.000306 -0.58 107.94 59. A(C 6,C 5,H 18) 110.87 0.000225 0.48 111.35 60. A(C 4,C 5,H 18) 109.41 0.000166 0.28 109.70 61. A(H 20,C 6,H 21) 105.33 -0.000382 -0.23 105.09 62. A(C 5,C 6,H 21) 110.81 0.000171 0.15 110.96 63. A(C 7,C 6,H 20) 109.08 0.000594 -0.07 109.01 64. A(C 5,C 6,H 20) 110.19 -0.000407 -0.13 110.06 65. A(C 7,C 6,H 21) 109.32 0.000396 -0.81 108.52 66. A(C 5,C 6,C 7) 111.88 -0.000357 1.01 112.89 67. A(C 8,C 7,H 22) 106.33 -0.000827 0.13 106.46 68. A(C 6,C 7,H 22) 107.26 0.000153 0.34 107.61 69. A(C 2,C 7,H 22) 108.11 0.000695 -0.05 108.06 70. A(C 6,C 7,C 8) 113.41 0.000138 -1.32 112.09 71. A(C 2,C 7,C 8) 111.35 -0.000372 -0.17 111.18 72. A(C 2,C 7,C 6) 110.08 0.000235 1.12 111.20 73. A(H 23,C 8,H 24) 104.63 0.000237 0.08 104.71 74. A(C 7,C 8,C 9) 114.45 0.000463 -0.22 114.23 75. A(C 9,C 8,H 24) 109.79 -0.000189 -0.08 109.72 76. A(C 7,C 8,H 24) 109.52 -0.000129 -0.05 109.47 77. A(C 9,C 8,H 23) 108.40 -0.000099 0.10 108.50 78. A(C 7,C 8,H 23) 109.59 -0.000303 0.18 109.77 79. A(C 0,C 9,C 8) 123.34 0.000009 0.25 123.58 80. A(C 8,C 9,H 25) 117.25 0.000178 -0.14 117.11 81. A(C 0,C 9,H 25) 119.39 -0.000192 -0.11 119.28 82. D(C 2,C 1,C 0,H 10) 161.85 -0.000303 -0.68 161.17 83. D(H 11,C 1,C 0,H 10) -76.10 -0.000285 -0.86 -76.95 84. D(H 11,C 1,C 0,C 9) 103.58 0.000121 0.65 104.23 85. D(C 2,C 1,C 0,C 9) -18.47 0.000103 0.83 -17.64 86. D(H 12,C 1,C 0,C 9) -142.54 -0.000474 1.23 -141.31 87. D(C 7,C 2,C 1,H 12) 169.90 0.000264 -0.00 169.90 88. D(C 3,C 2,C 1,C 0) 170.21 0.000267 1.16 171.37 89. D(C 3,C 2,C 1,H 11) 48.62 0.000637 0.98 49.60 90. D(C 7,C 2,C 1,H 11) -76.13 0.000438 0.42 -75.71 91. D(C 3,C 2,C 1,H 12) -65.35 0.000462 0.57 -64.78 92. D(C 7,C 2,C 1,C 0) 45.46 0.000069 0.59 46.05 93. D(H 14,C 3,C 2,C 1) 111.47 -0.000210 6.38 117.85 94. D(C 4,C 3,C 2,C 7) -1.15 -0.000640 5.77 4.62 95. D(C 4,C 3,C 2,C 1) -125.33 -0.000675 5.47 -119.86 96. D(C 4,C 3,C 2,H 13) 117.26 -0.000054 6.29 123.55 97. D(H 14,C 3,C 2,H 13) -5.94 0.000411 7.20 1.26 98. D(H 14,C 3,C 2,C 7) -124.35 -0.000175 6.68 -117.67 99. D(H 16,C 4,C 3,H 14) -60.46 -0.000131 -2.42 -62.88 100. D(C 5,C 4,C 3,H 15) -67.65 0.000259 -2.51 -70.16 101. D(H 16,C 4,C 3,C 2) 176.07 0.000419 -1.51 174.56 102. D(C 5,C 4,C 3,H 14) 176.74 -0.000275 -2.96 173.78 103. D(C 5,C 4,C 3,C 2) 53.26 0.000276 -2.05 51.21 104. D(H 16,C 4,C 3,H 15) 55.15 0.000402 -1.97 53.18 105. D(H 18,C 5,C 4,H 17) -52.20 -0.000388 -7.66 -59.86 106. D(H 18,C 5,C 4,H 16) 63.38 -0.000514 -7.86 55.52 107. D(H 18,C 5,C 4,C 3) -173.60 -0.000105 -7.21 -180.81 108. D(C 6,C 5,C 4,H 17) 71.58 0.000076 -6.75 64.83 109. D(C 6,C 5,C 4,H 16) -172.84 -0.000050 -6.95 -179.79 110. D(C 6,C 5,C 4,C 3) -49.81 0.000359 -6.31 -56.12 111. D(C 7,C 6,C 5,H 18) 117.69 -0.000259 10.42 128.11 112. D(C 7,C 6,C 5,C 4) -5.29 -0.000696 9.61 4.32 113. D(H 20,C 6,C 5,H 19) -4.66 -0.000007 10.84 6.18 114. D(H 20,C 6,C 5,H 18) -120.77 -0.000029 10.91 -109.86 115. D(H 20,C 6,C 5,C 4) 116.25 -0.000465 10.10 126.35 116. D(C 7,C 6,C 5,H 19) -126.20 -0.000238 10.35 -115.85 117. D(C 8,C 7,C 6,H 20) 60.55 0.000330 -6.82 53.73 118. D(C 8,C 7,C 6,C 5) -177.27 -0.000010 -6.36 -183.64 119. D(C 2,C 7,C 6,H 21) -179.65 0.000450 -5.70 -185.35 120. D(C 2,C 7,C 6,H 20) -64.96 0.000534 -6.47 -71.43 121. D(C 2,C 7,C 6,C 5) 57.22 0.000194 -6.01 51.20 122. D(C 8,C 7,C 2,H 13) 60.01 -0.000136 -1.63 58.38 123. D(C 8,C 7,C 2,C 3) 179.67 0.000267 -1.34 178.34 124. D(C 8,C 7,C 2,C 1) -56.06 0.000202 -1.17 -57.23 125. D(C 6,C 7,C 2,H 13) -173.32 -0.000056 -2.64 -175.96 126. D(C 6,C 7,C 2,C 3) -53.66 0.000347 -2.35 -56.00 127. D(C 8,C 7,C 6,H 21) -54.14 0.000246 -6.05 -60.19 128. D(C 6,C 7,C 2,C 1) 70.61 0.000282 -2.18 68.43 129. D(H 23,C 8,C 7,H 22) 34.73 0.000124 0.27 34.99 130. D(H 23,C 8,C 7,C 6) 152.36 -0.000143 0.02 152.38 131. D(H 23,C 8,C 7,C 2) -82.81 -0.000020 0.34 -82.48 132. D(C 9,C 8,C 7,H 22) 156.72 0.000091 0.39 157.11 133. D(C 9,C 8,C 7,C 6) -85.65 -0.000177 0.14 -85.50 134. D(C 9,C 8,C 7,C 2) 39.18 -0.000053 0.46 39.64 135. D(H 25,C 9,C 8,H 23) -67.35 0.000107 0.57 -66.78 136. D(H 25,C 9,C 8,C 7) 170.01 0.000257 0.41 170.41 137. D(C 0,C 9,C 8,H 24) -135.48 0.000044 1.17 -134.31 138. D(C 0,C 9,C 8,H 23) 110.77 -0.000085 1.06 111.84 139. D(C 0,C 9,C 8,C 7) -11.87 0.000065 0.90 -10.97 140. D(H 25,C 9,C 0,H 10) -1.22 0.000029 0.50 -0.72 141. D(H 25,C 9,C 0,C 1) 179.11 -0.000383 -1.04 178.07 142. D(C 8,C 9,C 0,H 10) -179.31 0.000219 0.01 -179.30 143. D(C 8,C 9,C 0,C 1) 1.02 -0.000194 -1.53 -0.51 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.527 %) Internal coordinates : 0.000 s ( 0.659 %) B/P matrices and projection : 0.002 s (42.440 %) Hessian update/contruction : 0.000 s ( 8.703 %) Making the step : 0.001 s (31.055 %) Converting the step to Cartesian: 0.000 s ( 3.978 %) Storing new data : 0.000 s ( 0.571 %) Checking convergence : 0.000 s ( 0.791 %) Final printing : 0.001 s (11.253 %) Total time : 0.005 s Time for energy+gradient : 6.187 s Time for complete geometry iter : 6.894 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.392447 0.674814 -0.578220 C -1.032205 1.317686 -0.645364 C -0.097919 0.891173 0.507909 C 1.356250 1.403344 0.269130 C 2.369486 0.252438 0.183858 C 1.914612 -0.818140 -0.816474 C 0.497629 -1.372358 -0.479157 C -0.146563 -0.639922 0.712073 C -1.586336 -1.119602 0.989073 C -2.634904 -0.423476 0.166434 H -3.216855 1.136448 -1.146988 H -0.555478 1.056241 -1.621872 H -1.128468 2.424530 -0.664083 H -0.505580 1.364280 1.428164 H 1.653818 2.099731 1.078784 H 1.392762 1.982808 -0.678405 H 3.378011 0.630276 -0.084948 H 2.486975 -0.205972 1.189334 H 2.667581 -1.630595 -0.869904 H 1.904883 -0.360823 -1.830147 H -0.166785 -1.286008 -1.364676 H 0.533368 -2.458190 -0.251232 H 0.446812 -0.886572 1.617454 H -1.830468 -0.977566 2.067954 H -1.649886 -2.219470 0.827168 H -3.658297 -0.835076 0.203625 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.521069 1.275214 -1.092677 1 C 6.0000 0 12.011 -1.950585 2.490067 -1.219561 2 C 6.0000 0 12.011 -0.185039 1.684073 0.959809 3 C 6.0000 0 12.011 2.562941 2.651937 0.508582 4 C 6.0000 0 12.011 4.477680 0.477040 0.347442 5 C 6.0000 0 12.011 3.618092 -1.546060 -1.542913 6 C 6.0000 0 12.011 0.940383 -2.593380 -0.905476 7 C 6.0000 0 12.011 -0.276963 -1.209277 1.345623 8 C 6.0000 0 12.011 -2.997741 -2.115742 1.869078 9 C 6.0000 0 12.011 -4.979247 -0.800253 0.314515 10 H 1.0000 0 1.008 -6.078975 2.147576 -2.167494 11 H 1.0000 0 1.008 -1.049702 1.996007 -3.064894 12 H 1.0000 0 1.008 -2.132496 4.581698 -1.254936 13 H 1.0000 0 1.008 -0.955408 2.578115 2.698839 14 H 1.0000 0 1.008 3.125263 3.967917 2.038607 15 H 1.0000 0 1.008 2.631939 3.746964 -1.282000 16 H 1.0000 0 1.008 6.383516 1.191049 -0.160528 17 H 1.0000 0 1.008 4.699702 -0.389232 2.247516 18 H 1.0000 0 1.008 5.040998 -3.081378 -1.643880 19 H 1.0000 0 1.008 3.599707 -0.681856 -3.458477 20 H 1.0000 0 1.008 -0.315178 -2.430202 -2.578864 21 H 1.0000 0 1.008 1.007919 -4.645307 -0.474760 22 H 1.0000 0 1.008 0.844353 -1.675378 3.056545 23 H 1.0000 0 1.008 -3.459083 -1.847331 3.907866 24 H 1.0000 0 1.008 -3.117832 -4.194191 1.563122 25 H 1.0000 0 1.008 -6.913180 -1.578065 0.384795 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506004641745 0.00000000 0.00000000 C 2 1 0 1.544294077202 113.28124570 0.00000000 C 3 2 1 1.560109200509 111.03517037 171.07074328 C 4 3 2 1.535741988534 112.17514754 240.22721236 C 5 4 3 1.534181764083 111.31776786 51.00271327 C 6 5 4 1.558454521260 112.12377724 303.97792977 C 7 6 5 1.539634889853 112.25393543 4.24413783 C 8 7 6 1.542650386530 112.42710037 176.11729105 C 1 2 3 1.348901675522 122.31162130 342.31849431 H 1 2 3 1.102838290981 118.26198611 161.18847134 H 2 1 3 1.117671916367 108.92629652 121.81063120 H 2 1 3 1.111179267044 110.34742621 236.32651645 H 3 2 1 1.112154306747 106.18196855 289.64103455 H 4 3 2 1.108621403064 110.15896304 117.94524577 H 4 3 2 1.111275626970 109.40909678 1.02400650 H 5 4 3 1.110018209238 110.96508671 174.42020853 H 5 4 3 1.111272013566 109.18723995 290.01946849 H 6 5 4 1.109009071085 109.95761595 179.27177375 H 6 5 4 1.112100088843 108.05681526 64.87821427 H 7 6 5 1.110426154450 110.10656727 126.18894606 H 7 6 5 1.110071838300 111.28602198 242.21014142 H 8 7 6 1.110245289457 107.55610602 292.99155263 H 9 8 7 1.115238883579 109.78016772 152.50178235 H 9 8 7 1.113535411638 109.52911447 38.05070875 H 10 1 2 1.103689958753 119.26920504 178.12802694 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845936329313 0.00000000 0.00000000 C 2 1 0 2.918292876149 113.28124570 0.00000000 C 3 2 1 2.948179127972 111.03517037 171.07074328 C 4 3 2 2.902131770693 112.17514754 240.22721236 C 5 4 3 2.899183373774 111.31776786 51.00271327 C 6 5 4 2.945052237353 112.12377724 303.97792977 C 7 6 5 2.909488288053 112.25393543 4.24413783 C 8 7 6 2.915186750930 112.42710037 176.11729105 C 1 2 3 2.549054748324 122.31162130 342.31849431 H 1 2 3 2.084062339955 118.26198611 161.18847134 H 2 1 3 2.112093829508 108.92629652 121.81063120 H 2 1 3 2.099824500404 110.34742621 236.32651645 H 3 2 1 2.101667058413 106.18196855 289.64103455 H 4 3 2 2.094990837995 110.15896304 117.94524577 H 4 3 2 2.100006594275 109.40909678 1.02400650 H 5 4 3 2.097630419125 110.96508671 174.42020853 H 5 4 3 2.099999765931 109.18723995 290.01946849 H 6 5 4 2.095723424384 109.95761595 179.27177375 H 6 5 4 2.101564601424 108.05681526 64.87821427 H 7 6 5 2.098401323854 110.10656727 126.18894606 H 7 6 5 2.097731763365 111.28602198 242.21014142 H 8 7 6 2.098059538550 107.55610602 292.99155263 H 9 8 7 2.107496063864 109.78016772 152.50178235 H 9 8 7 2.104276968419 109.52911447 38.05070875 H 10 1 2 2.085671758803 119.26920504 178.12802694 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5566 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13994 la=0 lb=0: 1864 shell pairs la=1 lb=0: 2097 shell pairs la=1 lb=1: 623 shell pairs la=2 lb=0: 588 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.74 MB left = 4085.26 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 557.700078888479 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.513e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.009 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 ... 110261 Total number of batches ... 1735 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8545078176529159 0.00e+00 1.33e-03 1.21e-02 3.71e-02 0.700 0.3 2 -389.8579909192180821 -3.48e-03 1.21e-03 1.11e-02 2.87e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8606659105895460 -2.67e-03 9.43e-04 8.45e-03 2.09e-02 0.700 0.2 4 -389.8625626278931122 -1.90e-03 2.32e-03 2.04e-02 1.48e-02 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8669995299992479 -4.44e-03 8.32e-05 5.51e-04 2.30e-04 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8670012868283266 -1.76e-06 6.23e-05 3.80e-04 8.01e-05 0.3 7 -389.8670016463213415 -3.59e-07 1.65e-05 1.31e-04 1.64e-05 0.2 8 -389.8670016281038215 1.82e-08 1.13e-05 6.96e-05 2.00e-05 0.2 9 -389.8670016728564178 -4.48e-08 1.51e-06 1.10e-05 1.09e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86700166576475 Eh -10608.82046 eV Components: Nuclear Repulsion : 557.70007888847886 Eh 15175.79067 eV Electronic Energy : -947.56708055424360 Eh -25784.61113 eV One Electron Energy: -1631.13754453944421 Eh -44385.50910 eV Two Electron Energy: 683.57046398520060 Eh 18600.89798 eV Virial components: Potential Energy : -774.83327143121960 Eh -21084.28522 eV Kinetic Energy : 384.96626976545485 Eh 10475.46476 eV Virial Ratio : 2.01273028908038 DFT components: N(Alpha) : 37.999941911373 electrons N(Beta) : 37.999941911373 electrons N(Total) : 75.999883822745 electrons E(X) : -57.067599536288 Eh E(C) : -2.517368350427 Eh E(XC) : -59.584967886715 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.4753e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1019e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5119e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3035e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0941e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9981e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028404198 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.895405864160 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000561619 0.000237102 -0.000217145 2 C : -0.000284895 0.000490074 -0.000259738 3 C : -0.000005799 0.000325636 0.000175117 4 C : 0.000374402 0.000465914 0.000106988 5 C : 0.000560615 0.000059230 0.000078561 6 C : 0.000476567 -0.000279775 -0.000273274 7 C : 0.000210327 -0.000544670 -0.000202623 8 C : -0.000033127 -0.000240486 0.000258592 9 C : -0.000345492 -0.000364336 0.000336033 10 C : -0.000593151 -0.000117632 0.000047262 11 H : -0.000117085 0.000049554 -0.000064150 12 H : -0.000094520 0.000126028 -0.000119389 13 H : -0.000072409 0.000150399 -0.000058146 14 H : -0.000014051 0.000122104 0.000095974 15 H : 0.000097615 0.000131389 0.000068666 16 H : 0.000093340 0.000133631 -0.000005703 17 H : 0.000131612 0.000027790 -0.000001258 18 H : 0.000145128 0.000011829 0.000035618 19 H : 0.000103744 -0.000078100 -0.000058395 20 H : 0.000129250 -0.000065304 -0.000106720 21 H : 0.000045291 -0.000146908 -0.000104982 22 H : 0.000049723 -0.000176442 -0.000041499 23 H : 0.000013191 -0.000083669 0.000119133 24 H : -0.000090991 -0.000079133 0.000124526 25 H : -0.000083102 -0.000118277 0.000064978 26 H : -0.000134562 -0.000035947 0.000001573 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 ... 0.0019209057 RMS gradient ... 0.0002174997 MAX gradient ... 0.0005931508 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001399358 -0.000042396 -0.002939459 2 C : 0.000292025 0.003899398 0.001489396 3 C : 0.001723926 -0.004166479 0.002938028 4 C : -0.000525732 0.003674665 -0.002675380 5 C : -0.000355524 0.000633326 -0.001237359 6 C : 0.001778268 -0.001253926 0.001585236 7 C : -0.001874660 -0.000340619 0.001113193 8 C : 0.002969543 0.001365207 -0.000348575 9 C : -0.000867299 -0.000774588 -0.000435048 10 C : 0.000743339 -0.000691129 0.001170310 11 H : -0.000244459 -0.000039304 0.000885760 12 H : 0.000021898 -0.001143401 -0.000059252 13 H : -0.000241822 -0.000449250 -0.000349603 14 H : -0.000630199 0.000886654 -0.000666174 15 H : -0.000386051 -0.001097842 0.000411295 16 H : -0.000086314 -0.000699208 -0.000194010 17 H : 0.000540459 -0.001016722 0.000958938 18 H : -0.000811097 0.000303893 -0.000113055 19 H : 0.000714728 0.001200461 -0.000844776 20 H : 0.000058810 0.000058120 0.000008716 21 H : 0.000463100 -0.000326136 -0.000125108 22 H : -0.001245627 0.000005178 -0.000595668 23 H : -0.000861399 -0.000566975 -0.000054714 24 H : 0.000089508 0.000172812 -0.000006659 25 H : 0.000107707 -0.000060114 -0.000288172 26 H : 0.000026231 0.000468375 0.000372140 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002993063 0.0006543069 0.0004598392 Norm of the Cartesian gradient ... 0.0110742818 RMS gradient ... 0.0012539155 MAX gradient ... 0.0041664786 ------- TIMINGS ------- Total SCF gradient time .... 1.528 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.080 sec ( 5.2%) RI-J Coulomb gradient .... 0.278 sec ( 18.2%) XC gradient .... 1.122 sec ( 73.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.895405864 Eh Current gradient norm .... 0.011074282 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 .... 0.888916579 Lowest eigenvalues of augmented Hessian: -0.000602562 0.000616432 0.002757066 0.010409349 0.018344169 Length of the computed step .... 0.515311705 The final length of the internal step .... 0.515311705 Converting the step to Cartesian space: Initial RMS(Int)= 0.0430925296 Transforming coordinates: Iter 0: RMS(Cart)= 0.0949648516 RMS(Int)= 0.5217387743 Iter 5: RMS(Cart)= 0.0000004032 RMS(Int)= 0.0000002649 done Storing new coordinates .... done The predicted energy change is .... -0.000381285 Previously predicted energy change .... -0.000380076 Actually observed energy change .... -0.000407686 Ratio of predicted to observed change .... 1.072643519 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004076858 0.0000050000 NO RMS gradient 0.0005565805 0.0001000000 NO MAX gradient 0.0018815449 0.0003000000 NO RMS step 0.0430925296 0.0020000000 NO MAX step 0.1381576072 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0041 Max(Angles) 0.72 Max(Dihed) 7.92 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) 1.5060 0.001134 0.0006 1.5066 2. B(C 2,C 1) 1.5443 0.001157 0.0015 1.5458 3. B(C 3,C 2) 1.5601 -0.000129 0.0003 1.5604 4. B(C 4,C 3) 1.5357 0.000539 0.0010 1.5367 5. B(C 5,C 4) 1.5342 -0.000426 -0.0018 1.5324 6. B(C 6,C 5) 1.5585 0.001882 -0.0024 1.5560 7. B(C 7,C 2) 1.5454 -0.000202 -0.0041 1.5413 8. B(C 7,C 6) 1.5396 -0.000486 0.0017 1.5413 9. B(C 8,C 7) 1.5427 0.000532 -0.0005 1.5421 10. B(C 9,C 8) 1.5036 -0.000430 -0.0003 1.5033 11. B(C 9,C 0) 1.3489 0.000707 0.0008 1.3497 12. B(H 10,C 0) 1.1028 -0.000288 0.0001 1.1029 13. B(H 11,C 1) 1.1177 0.000330 -0.0004 1.1173 14. B(H 12,C 1) 1.1112 -0.000418 0.0001 1.1113 15. B(H 13,C 2) 1.1122 0.000058 -0.0001 1.1121 16. B(H 14,C 3) 1.1086 -0.000489 0.0005 1.1091 17. B(H 15,C 3) 1.1113 -0.000209 -0.0005 1.1108 18. B(H 16,C 4) 1.1100 -0.000091 0.0002 1.1102 19. B(H 17,C 4) 1.1113 -0.000305 0.0004 1.1117 20. B(H 18,C 5) 1.1090 -0.000352 -0.0000 1.1090 21. B(H 19,C 5) 1.1121 0.000012 0.0006 1.1127 22. B(H 20,C 6) 1.1104 -0.000201 0.0003 1.1108 23. B(H 21,C 6) 1.1101 -0.000168 0.0005 1.1105 24. B(H 22,C 7) 1.1102 -0.000382 0.0000 1.1103 25. B(H 23,C 8) 1.1152 -0.000010 0.0001 1.1153 26. B(H 24,C 8) 1.1135 0.000096 -0.0001 1.1134 27. B(H 25,C 9) 1.1037 -0.000187 0.0003 1.1040 28. A(C 1,C 0,H 10) 118.26 0.000972 0.16 118.42 29. A(C 9,C 0,H 10) 119.42 0.000004 -0.27 119.14 30. A(C 1,C 0,C 9) 122.31 -0.000988 0.06 122.37 31. A(H 11,C 1,H 12) 104.79 0.000198 0.30 105.09 32. A(C 2,C 1,H 12) 109.88 0.000674 -0.30 109.58 33. A(C 2,C 1,H 11) 109.26 -0.000365 0.03 109.29 34. A(C 0,C 1,H 11) 108.93 -0.000327 0.49 109.42 35. A(C 0,C 1,C 2) 113.28 0.000200 -0.19 113.09 36. A(C 0,C 1,H 12) 110.35 -0.000394 -0.29 110.06 37. A(C 7,C 2,H 13) 107.49 0.000642 0.10 107.59 38. A(C 1,C 2,H 13) 106.18 -0.000847 -0.16 106.02 39. A(C 3,C 2,H 13) 109.19 0.000050 -0.15 109.04 40. A(C 1,C 2,C 7) 110.69 0.000426 -0.00 110.68 41. A(C 1,C 2,C 3) 111.04 -0.000828 0.15 111.19 42. A(C 3,C 2,C 7) 112.01 0.000527 0.02 112.03 43. A(H 14,C 3,H 15) 106.64 0.000838 -0.06 106.58 44. A(C 4,C 3,H 15) 108.77 -0.000117 0.24 109.01 45. A(C 2,C 3,H 14) 110.16 -0.000402 0.09 110.25 46. A(C 2,C 3,C 4) 112.18 -0.000840 -0.11 112.06 47. A(C 4,C 3,H 14) 109.52 -0.000139 -0.13 109.40 48. A(C 2,C 3,H 15) 109.41 0.000752 -0.03 109.38 49. A(C 5,C 4,H 16) 110.43 -0.000612 0.35 110.77 50. A(C 3,C 4,H 16) 110.97 0.000538 0.09 111.05 51. A(C 3,C 4,C 5) 111.32 0.000950 -0.42 110.90 52. A(H 16,C 4,H 17) 105.28 0.000090 -0.19 105.08 53. A(C 5,C 4,H 17) 109.48 -0.000335 0.01 109.48 54. A(C 3,C 4,H 17) 109.19 -0.000704 0.16 109.34 55. A(C 4,C 5,C 6) 112.12 -0.000196 -0.65 111.48 56. A(H 18,C 5,H 19) 105.26 -0.000131 -0.13 105.13 57. A(C 6,C 5,H 19) 109.61 -0.000095 0.10 109.71 58. A(C 4,C 5,H 19) 108.06 -0.000352 -0.09 107.96 59. A(C 6,C 5,H 18) 111.54 0.000746 0.16 111.71 60. A(C 4,C 5,H 18) 109.96 -0.000003 0.59 110.55 61. A(H 20,C 6,H 21) 105.01 -0.000845 -0.05 104.96 62. A(C 5,C 6,H 21) 111.29 0.000822 0.25 111.53 63. A(C 7,C 6,H 20) 109.25 0.000875 0.19 109.44 64. A(C 5,C 6,H 20) 110.11 -0.000209 0.16 110.27 65. A(C 7,C 6,H 21) 108.66 0.000064 -0.56 108.10 66. A(C 5,C 6,C 7) 112.25 -0.000698 -0.01 112.24 67. A(C 8,C 7,H 22) 106.46 -0.001279 0.34 106.80 68. A(C 6,C 7,H 22) 107.56 0.000302 0.16 107.71 69. A(C 2,C 7,H 22) 108.12 0.000950 -0.33 107.79 70. A(C 6,C 7,C 8) 112.43 -0.000391 -0.72 111.71 71. A(C 2,C 7,C 8) 111.17 -0.000510 -0.01 111.16 72. A(C 2,C 7,C 6) 110.85 0.000925 0.55 111.40 73. A(H 23,C 8,H 24) 104.71 0.000377 -0.07 104.65 74. A(C 7,C 8,C 9) 114.12 0.000549 -0.49 113.63 75. A(C 9,C 8,H 24) 109.75 -0.000167 -0.03 109.72 76. A(C 7,C 8,H 24) 109.53 -0.000199 0.02 109.55 77. A(C 9,C 8,H 23) 108.52 -0.000275 0.26 108.78 78. A(C 7,C 8,H 23) 109.78 -0.000301 0.35 110.13 79. A(C 0,C 9,C 8) 123.62 0.000587 0.15 123.77 80. A(C 8,C 9,H 25) 117.10 -0.000182 -0.11 116.99 81. A(C 0,C 9,H 25) 119.27 -0.000409 -0.02 119.25 82. D(C 2,C 1,C 0,H 10) 161.19 -0.000151 1.54 162.73 83. D(H 11,C 1,C 0,H 10) -77.00 -0.000718 1.81 -75.19 84. D(H 11,C 1,C 0,C 9) 104.13 0.000015 2.26 106.39 85. D(C 2,C 1,C 0,C 9) -17.68 0.000582 1.99 -15.69 86. D(H 12,C 1,C 0,C 9) -141.35 -0.000147 2.75 -138.61 87. D(C 7,C 2,C 1,H 12) 169.94 -0.000002 -1.96 167.98 88. D(C 3,C 2,C 1,C 0) 171.07 0.000246 -1.05 170.02 89. D(C 3,C 2,C 1,H 11) 49.45 0.000793 -1.59 47.86 90. D(C 7,C 2,C 1,H 11) -75.62 0.000401 -1.74 -77.35 91. D(C 3,C 2,C 1,H 12) -65.00 0.000389 -1.81 -66.81 92. D(C 7,C 2,C 1,C 0) 46.01 -0.000145 -1.20 44.81 93. D(H 14,C 3,C 2,C 1) 117.95 -0.000395 4.77 122.71 94. D(C 4,C 3,C 2,C 7) 4.54 -0.001116 4.71 9.25 95. D(C 4,C 3,C 2,C 1) -119.77 -0.001441 4.59 -115.18 96. D(C 4,C 3,C 2,H 13) 123.49 0.000044 4.79 128.27 97. D(H 14,C 3,C 2,H 13) 1.20 0.001091 4.97 6.17 98. D(H 14,C 3,C 2,C 7) -117.74 -0.000069 4.89 -112.85 99. D(H 16,C 4,C 3,H 14) -62.94 -0.000230 -2.86 -65.80 100. D(C 5,C 4,C 3,H 15) -70.16 0.000351 -3.10 -73.26 101. D(H 16,C 4,C 3,C 2) 174.42 0.000955 -2.80 171.62 102. D(C 5,C 4,C 3,H 14) 173.64 -0.000509 -3.10 170.55 103. D(C 5,C 4,C 3,C 2) 51.00 0.000676 -3.03 47.97 104. D(H 16,C 4,C 3,H 15) 53.25 0.000630 -2.87 50.39 105. D(H 18,C 5,C 4,H 17) -59.92 -0.000905 -3.90 -63.81 106. D(H 18,C 5,C 4,H 16) 55.55 -0.001338 -3.93 51.62 107. D(H 18,C 5,C 4,C 3) 179.27 -0.000413 -3.85 175.42 108. D(C 6,C 5,C 4,H 17) 64.79 -0.000079 -3.70 61.09 109. D(C 6,C 5,C 4,H 16) -179.75 -0.000513 -3.73 -183.48 110. D(C 6,C 5,C 4,C 3) -56.02 0.000413 -3.66 -59.68 111. D(C 7,C 6,C 5,H 18) 128.07 -0.000514 7.56 135.63 112. D(C 7,C 6,C 5,C 4) 4.24 -0.000926 7.10 11.35 113. D(H 20,C 6,C 5,H 19) 6.19 0.000201 7.91 14.10 114. D(H 20,C 6,C 5,H 18) -109.99 -0.000022 7.92 -102.07 115. D(H 20,C 6,C 5,C 4) 126.19 -0.000433 7.46 133.65 116. D(C 7,C 6,C 5,H 19) -115.76 -0.000292 7.56 -108.20 117. D(C 8,C 7,C 6,H 20) 53.68 0.000055 -5.92 47.77 118. D(C 8,C 7,C 6,C 5) 176.12 -0.000062 -5.58 170.54 119. D(C 2,C 7,C 6,H 21) 174.51 0.000814 -5.53 168.98 120. D(C 2,C 7,C 6,H 20) -71.44 0.000309 -5.78 -77.21 121. D(C 2,C 7,C 6,C 5) 51.00 0.000192 -5.44 45.56 122. D(C 8,C 7,C 2,H 13) 58.33 -0.000048 -0.68 57.65 123. D(C 8,C 7,C 2,C 3) 178.27 0.000744 -0.76 177.51 124. D(C 8,C 7,C 2,C 1) -57.23 0.000371 -0.53 -57.75 125. D(C 6,C 7,C 2,H 13) -175.85 -0.000246 -1.21 -177.06 126. D(C 6,C 7,C 2,C 3) -55.91 0.000547 -1.29 -57.19 127. D(C 8,C 7,C 6,H 21) -60.37 0.000560 -5.67 -66.04 128. D(C 6,C 7,C 2,C 1) 68.60 0.000173 -1.06 67.54 129. D(H 23,C 8,C 7,H 22) 34.97 0.000168 0.73 35.70 130. D(H 23,C 8,C 7,C 6) 152.50 -0.000473 0.74 153.24 131. D(H 23,C 8,C 7,C 2) -82.55 0.000059 0.92 -81.64 132. D(C 9,C 8,C 7,H 22) 157.04 -0.000030 0.98 158.02 133. D(C 9,C 8,C 7,C 6) -85.43 -0.000671 0.99 -84.44 134. D(C 9,C 8,C 7,C 2) 39.51 -0.000140 1.17 40.68 135. D(H 25,C 9,C 8,H 23) -66.78 0.000142 -1.05 -67.83 136. D(H 25,C 9,C 8,C 7) 170.46 0.000360 -1.36 169.10 137. D(C 0,C 9,C 8,H 24) -134.27 0.000100 -0.14 -134.41 138. D(C 0,C 9,C 8,H 23) 111.85 -0.000110 -0.18 111.67 139. D(C 0,C 9,C 8,C 7) -10.91 0.000108 -0.49 -11.40 140. D(H 25,C 9,C 0,H 10) -0.73 0.000109 0.26 -0.47 141. D(H 25,C 9,C 0,C 1) 178.13 -0.000622 -0.17 177.96 142. D(C 8,C 9,C 0,H 10) -179.33 0.000362 -0.63 -179.96 143. D(C 8,C 9,C 0,C 1) -0.47 -0.000369 -1.06 -1.53 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.505 %) Internal coordinates : 0.000 s ( 0.568 %) B/P matrices and projection : 0.002 s (44.718 %) Hessian update/contruction : 0.000 s ( 9.301 %) Making the step : 0.001 s (29.630 %) Converting the step to Cartesian: 0.000 s ( 3.998 %) Storing new data : 0.000 s ( 0.673 %) Checking convergence : 0.000 s ( 0.884 %) Final printing : 0.000 s ( 9.680 %) Total time : 0.005 s Time for energy+gradient : 7.634 s Time for complete geometry iter : 8.265 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.353375 0.651744 -0.630609 C -0.999312 1.311658 -0.658218 C -0.092788 0.892845 0.522283 C 1.367348 1.401343 0.315547 C 2.366157 0.245741 0.152231 C 1.857725 -0.783978 -0.863065 C 0.493485 -1.396291 -0.431329 C -0.149634 -0.632455 0.742647 C -1.594431 -1.103701 1.004654 C -2.616393 -0.428123 0.134254 H -3.162204 1.087534 -1.240760 H -0.486924 1.067958 -1.620744 H -1.115484 2.416822 -0.663683 H -0.522106 1.378422 1.425968 H 1.675775 2.036461 1.170930 H 1.408665 2.045616 -0.588369 H 3.367816 0.624190 -0.140997 H 2.519940 -0.248674 1.136003 H 2.622392 -1.568935 -1.033366 H 1.744770 -0.271011 -1.843971 H -0.211095 -1.411126 -1.289883 H 0.603543 -2.459748 -0.130924 H 0.434610 -0.864759 1.657767 H -1.865119 -0.935209 2.073409 H -1.656441 -2.207147 0.869353 H -3.636922 -0.849177 0.140363 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.447234 1.231617 -1.191678 1 C 6.0000 0 12.011 -1.888426 2.478674 -1.243851 2 C 6.0000 0 12.011 -0.175345 1.687233 0.986971 3 C 6.0000 0 12.011 2.583912 2.648154 0.596297 4 C 6.0000 0 12.011 4.471388 0.464384 0.287674 5 C 6.0000 0 12.011 3.510591 -1.481503 -1.630957 6 C 6.0000 0 12.011 0.932552 -2.638607 -0.815093 7 C 6.0000 0 12.011 -0.282767 -1.195167 1.403399 8 C 6.0000 0 12.011 -3.013038 -2.085693 1.898521 9 C 6.0000 0 12.011 -4.944266 -0.809035 0.253703 10 H 1.0000 0 1.008 -5.975699 2.055142 -2.344697 11 H 1.0000 0 1.008 -0.920153 2.018147 -3.062763 12 H 1.0000 0 1.008 -2.107960 4.567132 -1.254178 13 H 1.0000 0 1.008 -0.986637 2.604841 2.694690 14 H 1.0000 0 1.008 3.166755 3.848353 2.212737 15 H 1.0000 0 1.008 2.661991 3.865655 -1.111857 16 H 1.0000 0 1.008 6.364250 1.179548 -0.266447 17 H 1.0000 0 1.008 4.761996 -0.469926 2.146734 18 H 1.0000 0 1.008 4.955602 -2.964858 -1.952779 19 H 1.0000 0 1.008 3.297138 -0.512136 -3.484601 20 H 1.0000 0 1.008 -0.398911 -2.666641 -2.437525 21 H 1.0000 0 1.008 1.140531 -4.648249 -0.247410 22 H 1.0000 0 1.008 0.821293 -1.634157 3.132726 23 H 1.0000 0 1.008 -3.524563 -1.767288 3.918175 24 H 1.0000 0 1.008 -3.130220 -4.170903 1.642838 25 H 1.0000 0 1.008 -6.872787 -1.604712 0.265248 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506563922731 0.00000000 0.00000000 C 2 1 0 1.546211350579 113.22257145 0.00000000 C 3 2 1 1.559905851247 111.05771295 170.09656500 C 4 3 2 1.536133589862 112.17802325 244.78366817 C 5 4 3 1.532856911050 111.10672011 48.03986870 C 6 5 4 1.556429551776 111.79455701 300.30943406 C 7 6 5 1.541189217673 112.46244816 11.47517913 C 8 7 6 1.542128237289 111.64892738 170.67326563 C 1 2 3 1.349186715113 122.42462748 344.29322609 H 1 2 3 1.102906427292 118.41877527 162.70788551 H 2 1 3 1.117313599415 109.41554933 122.12080530 H 2 1 3 1.111266940783 109.98366540 237.09494524 H 3 2 1 1.112091038498 106.00981091 288.43607434 H 4 3 2 1.109136006016 110.16635015 122.66990701 H 4 3 2 1.110792518445 109.37427572 5.85494749 H 5 4 3 1.110192351155 110.99488865 171.66694466 H 5 4 3 1.111711848166 109.29466282 287.13495981 H 6 5 4 1.108997858645 110.39499165 175.41351712 H 6 5 4 1.112686098868 107.93191613 61.02563133 H 7 6 5 1.110751035834 110.29456473 133.78064223 H 7 6 5 1.110538914241 111.40136019 249.99371549 H 8 7 6 1.110293241951 107.73153195 287.63412654 H 9 8 7 1.115302131504 110.12254953 153.22792085 H 9 8 7 1.113438352042 109.53427615 38.67730127 H 10 1 2 1.103994990976 119.24884408 177.93553745 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846993217207 0.00000000 0.00000000 C 2 1 0 2.921915997755 113.22257145 0.00000000 C 3 2 1 2.947794853557 111.05771295 170.09656500 C 4 3 2 2.902871789956 112.17802325 244.78366817 C 5 4 3 2.896679764374 111.10672011 48.03986870 C 6 5 4 2.941225599598 111.79455701 300.30943406 C 7 6 5 2.912425541955 112.46244816 11.47517913 C 8 7 6 2.914200031863 111.64892738 170.67326563 C 1 2 3 2.549593395089 122.42462748 344.29322609 H 1 2 3 2.084191098923 118.41877527 162.70788551 H 2 1 3 2.111416708601 109.41554933 122.12080530 H 2 1 3 2.099990179761 109.98366540 237.09494524 H 3 2 1 2.101547498750 106.00981091 288.43607434 H 4 3 2 2.095963296642 110.16635015 122.66990701 H 4 3 2 2.099093651469 109.37427572 5.85494749 H 5 4 3 2.097959499657 110.99488865 171.66694466 H 5 4 3 2.100830932869 109.29466282 287.13495981 H 6 5 4 2.095702235943 110.39499165 175.41351712 H 6 5 4 2.102671999882 107.93191613 61.02563133 H 7 6 5 2.099015260695 110.29456473 133.78064223 H 7 6 5 2.098614408979 111.40136019 249.99371549 H 8 7 6 2.098150155631 107.73153195 287.63412654 H 9 8 7 2.107615585121 110.12254953 153.22792085 H 9 8 7 2.104093552365 109.53427615 38.67730127 H 10 1 2 2.086248186165 119.24884408 177.93553745 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5573 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14021 la=0 lb=0: 1865 shell pairs la=1 lb=0: 2102 shell pairs la=1 lb=1: 622 shell pairs la=2 lb=0: 590 shell pairs la=2 lb=1: 340 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.76 MB left = 4085.24 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 558.509124342776 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.411e-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 ... 0.002 sec Total time needed ... 0.006 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 ... 110265 Total number of batches ... 1734 Average number of points per batch ... 63 Average number of grid points per atom ... 4241 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8589699248300349 0.00e+00 1.07e-03 8.77e-03 3.07e-02 0.700 0.3 2 -389.8613305044633535 -2.36e-03 9.67e-04 8.03e-03 2.38e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8631445346111377 -1.81e-03 7.51e-04 6.09e-03 1.72e-02 0.700 0.2 4 -389.8644314109478728 -1.29e-03 1.85e-03 1.47e-02 1.22e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8674426811224976 -3.01e-03 6.95e-05 3.94e-04 1.84e-04 0.3 *** Restarting incremental Fock matrix formation *** 6 -389.8674440561056826 -1.37e-06 5.57e-05 2.70e-04 9.01e-05 0.3 7 -389.8674443717860640 -3.16e-07 1.25e-05 9.52e-05 1.33e-05 0.2 8 -389.8674443600316408 1.18e-08 8.21e-06 5.41e-05 1.83e-05 0.2 9 -389.8674443883534195 -2.83e-08 1.77e-06 1.64e-05 4.73e-06 0.2 10 -389.8674443837373929 4.62e-09 1.11e-06 1.24e-05 1.21e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86744438999960 Eh -10608.83250 eV Components: Nuclear Repulsion : 558.50912434277598 Eh 15197.80591 eV Electronic Energy : -948.37656873277558 Eh -25806.63842 eV One Electron Energy: -1632.75590538980623 Eh -44429.54694 eV Two Electron Energy: 684.37933665703065 Eh 18622.90852 eV Virial components: Potential Energy : -774.83308231798082 Eh -21084.28007 eV Kinetic Energy : 384.96563792798128 Eh 10475.44757 eV Virial Ratio : 2.01273310129289 DFT components: N(Alpha) : 38.000015378549 electrons N(Beta) : 38.000015378549 electrons N(Total) : 76.000030757098 electrons E(X) : -57.067630522970 Eh E(C) : -2.517557684225 Eh E(XC) : -59.585188207195 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.6160e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2419e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1081e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8384e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2114e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7677e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028499948 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.895944337742 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000565706 0.000235720 -0.000234396 2 C : -0.000284223 0.000496604 -0.000262130 3 C : -0.000004654 0.000327629 0.000181248 4 C : 0.000378539 0.000464324 0.000121825 5 C : 0.000566733 0.000055689 0.000067266 6 C : 0.000476397 -0.000274645 -0.000294613 7 C : 0.000210730 -0.000556497 -0.000181240 8 C : -0.000035127 -0.000239201 0.000269595 9 C : -0.000350458 -0.000358488 0.000340349 10 C : -0.000596441 -0.000118197 0.000036616 11 H : -0.000116910 0.000048434 -0.000069336 12 H : -0.000090158 0.000125821 -0.000119925 13 H : -0.000073296 0.000151949 -0.000059244 14 H : -0.000014500 0.000122742 0.000096724 15 H : 0.000098738 0.000128922 0.000073485 16 H : 0.000092820 0.000133643 -0.000000715 17 H : 0.000133214 0.000027164 -0.000004062 18 H : 0.000145067 0.000010046 0.000031713 19 H : 0.000102531 -0.000077450 -0.000065451 20 H : 0.000132360 -0.000064456 -0.000112065 21 H : 0.000042818 -0.000151910 -0.000096468 22 H : 0.000051961 -0.000176887 -0.000033928 23 H : 0.000012300 -0.000082584 0.000124470 24 H : -0.000093012 -0.000076119 0.000124922 25 H : -0.000083622 -0.000116127 0.000066644 26 H : -0.000136101 -0.000036125 -0.000001285 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 ... 0.0019367985 RMS gradient ... 0.0002192992 MAX gradient ... 0.0005964410 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001325411 0.000163521 -0.003366234 2 C : 0.000136409 0.004417530 0.000557904 3 C : 0.002204053 -0.005639597 0.003978040 4 C : -0.000388404 0.003755332 -0.003358768 5 C : -0.001035798 0.000837642 -0.001332296 6 C : 0.001955024 -0.000943216 0.001572506 7 C : -0.001980322 -0.000699888 0.001199212 8 C : 0.002922425 0.002106303 -0.000954703 9 C : -0.001240632 -0.000969015 -0.001152500 10 C : 0.001358389 -0.000055465 0.001815643 11 H : -0.000539189 -0.000408053 0.000910388 12 H : 0.000650512 -0.001166584 0.000139320 13 H : -0.000511482 -0.000541412 0.000354060 14 H : -0.000618205 0.001003009 -0.000774328 15 H : -0.000246179 -0.000955554 0.000409849 16 H : -0.000035246 -0.000847979 -0.000070084 17 H : 0.000768246 -0.001185669 0.001099708 18 H : -0.000590975 0.000508231 0.000064567 19 H : 0.000711272 0.001394215 -0.001053281 20 H : 0.000249741 0.000104712 -0.000162094 21 H : 0.000035555 -0.000482387 0.000083404 22 H : -0.001616350 -0.000128362 -0.000104845 23 H : -0.000901893 -0.000317875 -0.000066043 24 H : -0.000059687 -0.000096633 0.000018173 25 H : 0.000133298 -0.000028478 -0.000180750 26 H : -0.000035150 0.000175670 0.000373151 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002834518 0.0002143567 -0.0003406879 Norm of the Cartesian gradient ... 0.0130207950 RMS gradient ... 0.0014743147 MAX gradient ... 0.0056395968 ------- TIMINGS ------- Total SCF gradient time .... 1.497 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.077 sec ( 5.1%) RI-J Coulomb gradient .... 0.287 sec ( 19.2%) XC gradient .... 1.092 sec ( 72.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.895944338 Eh Current gradient norm .... 0.013020795 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 .... 0.870688774 Lowest eigenvalues of augmented Hessian: -0.000980513 0.000585375 0.002828338 0.008310475 0.017884285 Length of the computed step .... 0.564879664 The final length of the internal step .... 0.564879664 Converting the step to Cartesian space: Initial RMS(Int)= 0.0472376106 Transforming coordinates: Iter 0: RMS(Cart)= 0.1103563473 RMS(Int)= 0.5258978780 Iter 5: RMS(Cart)= 0.0000004910 RMS(Int)= 0.0000003190 done Storing new coordinates .... done The predicted energy change is .... -0.000646692 Previously predicted energy change .... -0.000381285 Actually observed energy change .... -0.000538474 Ratio of predicted to observed change .... 1.412259016 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005384736 0.0000050000 NO RMS gradient 0.0006666309 0.0001000000 NO MAX gradient 0.0025192954 0.0003000000 NO RMS step 0.0472376106 0.0020000000 NO MAX step 0.1383123596 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0069 Max(Angles) 0.70 Max(Dihed) 7.92 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) 1.5066 0.001398 -0.0013 1.5052 2. B(C 2,C 1) 1.5462 0.001303 0.0005 1.5468 3. B(C 3,C 2) 1.5599 0.000040 -0.0013 1.5586 4. B(C 4,C 3) 1.5361 0.000237 0.0005 1.5367 5. B(C 5,C 4) 1.5329 -0.000296 -0.0003 1.5325 6. B(C 6,C 5) 1.5564 0.002519 -0.0069 1.5495 7. B(C 7,C 2) 1.5422 -0.001025 -0.0019 1.5403 8. B(C 7,C 6) 1.5412 -0.001122 0.0034 1.5446 9. B(C 8,C 7) 1.5421 0.000482 -0.0018 1.5403 10. B(C 9,C 8) 1.5028 -0.000913 -0.0001 1.5027 11. B(C 9,C 0) 1.3492 0.000813 -0.0004 1.3488 12. B(H 10,C 0) 1.1029 -0.000269 0.0004 1.1033 13. B(H 11,C 1) 1.1173 0.000431 -0.0012 1.1161 14. B(H 12,C 1) 1.1113 -0.000487 0.0009 1.1122 15. B(H 13,C 2) 1.1121 0.000049 -0.0001 1.1120 16. B(H 14,C 3) 1.1091 -0.000296 0.0010 1.1102 17. B(H 15,C 3) 1.1108 -0.000439 0.0003 1.1111 18. B(H 16,C 4) 1.1102 -0.000002 0.0002 1.1104 19. B(H 17,C 4) 1.1117 -0.000250 0.0007 1.1124 20. B(H 18,C 5) 1.1090 -0.000336 0.0005 1.1095 21. B(H 19,C 5) 1.1127 0.000167 0.0002 1.1129 22. B(H 20,C 6) 1.1108 -0.000080 0.0006 1.1113 23. B(H 21,C 6) 1.1105 -0.000067 0.0006 1.1112 24. B(H 22,C 7) 1.1103 -0.000463 0.0008 1.1111 25. B(H 23,C 8) 1.1153 0.000013 0.0001 1.1154 26. B(H 24,C 8) 1.1134 0.000047 -0.0001 1.1134 27. B(H 25,C 9) 1.1040 -0.000031 0.0003 1.1043 28. A(C 1,C 0,H 10) 118.42 0.001602 -0.08 118.34 29. A(C 9,C 0,H 10) 119.14 -0.000328 -0.26 118.88 30. A(C 1,C 0,C 9) 122.42 -0.001288 0.34 122.76 31. A(H 11,C 1,H 12) 105.11 0.000577 0.08 105.19 32. A(C 2,C 1,H 12) 109.54 0.000471 -0.64 108.90 33. A(C 2,C 1,H 11) 109.25 -0.000862 0.25 109.51 34. A(C 0,C 1,H 11) 109.42 0.000141 0.69 110.11 35. A(C 0,C 1,C 2) 113.22 0.000065 0.00 113.22 36. A(C 0,C 1,H 12) 109.98 -0.000360 -0.38 109.60 37. A(C 7,C 2,H 13) 107.55 0.000735 -0.26 107.29 38. A(C 1,C 2,H 13) 106.01 -0.000812 0.22 106.23 39. A(C 3,C 2,H 13) 109.07 0.000027 -0.18 108.89 40. A(C 1,C 2,C 7) 110.82 0.000586 0.08 110.90 41. A(C 1,C 2,C 3) 111.06 -0.001405 0.21 111.27 42. A(C 3,C 2,C 7) 112.08 0.000839 -0.08 112.00 43. A(H 14,C 3,H 15) 106.57 0.000868 -0.70 105.87 44. A(C 4,C 3,H 15) 109.00 -0.000180 0.18 109.18 45. A(C 2,C 3,H 14) 110.17 -0.000230 0.15 110.32 46. A(C 2,C 3,C 4) 112.18 -0.001020 0.68 112.86 47. A(C 4,C 3,H 14) 109.39 -0.000201 -0.03 109.36 48. A(C 2,C 3,H 15) 109.37 0.000862 -0.35 109.02 49. A(C 5,C 4,H 16) 110.69 -0.000628 0.17 110.86 50. A(C 3,C 4,H 16) 110.99 0.000579 -0.55 110.44 51. A(C 3,C 4,C 5) 111.11 0.000986 0.03 111.13 52. A(H 16,C 4,H 17) 105.10 -0.000222 -0.09 105.01 53. A(C 5,C 4,H 17) 109.47 0.000050 0.01 109.48 54. A(C 3,C 4,H 17) 109.29 -0.000852 0.43 109.72 55. A(C 4,C 5,C 6) 111.79 -0.000059 -0.19 111.61 56. A(H 18,C 5,H 19) 105.13 -0.000354 0.06 105.19 57. A(C 6,C 5,H 19) 109.69 0.000127 0.18 109.87 58. A(C 4,C 5,H 19) 107.93 -0.000489 0.18 108.11 59. A(C 6,C 5,H 18) 111.62 0.000821 -0.58 111.05 60. A(C 4,C 5,H 18) 110.39 -0.000105 0.36 110.75 61. A(H 20,C 6,H 21) 105.02 -0.000711 0.28 105.30 62. A(C 5,C 6,H 21) 111.40 0.001437 -0.41 110.99 63. A(C 7,C 6,H 20) 109.31 0.000687 0.03 109.34 64. A(C 5,C 6,H 20) 110.29 0.000208 0.33 110.62 65. A(C 7,C 6,H 21) 108.05 -0.000631 -0.56 107.49 66. A(C 5,C 6,C 7) 112.46 -0.000979 0.33 112.79 67. A(C 8,C 7,H 22) 106.80 -0.001202 0.64 107.44 68. A(C 6,C 7,H 22) 107.73 0.000407 0.12 107.85 69. A(C 2,C 7,H 22) 107.78 0.000697 -0.66 107.12 70. A(C 6,C 7,C 8) 111.65 -0.001063 -0.60 111.04 71. A(C 2,C 7,C 8) 111.16 -0.000253 -0.02 111.14 72. A(C 2,C 7,C 6) 111.47 0.001386 0.53 112.00 73. A(H 23,C 8,H 24) 104.63 0.000240 -0.21 104.43 74. A(C 7,C 8,C 9) 113.66 0.000272 -0.60 113.06 75. A(C 9,C 8,H 24) 109.71 -0.000020 -0.08 109.63 76. A(C 7,C 8,H 24) 109.53 -0.000152 0.02 109.55 77. A(C 9,C 8,H 23) 108.79 -0.000311 0.41 109.20 78. A(C 7,C 8,H 23) 110.12 -0.000032 0.50 110.62 79. A(C 0,C 9,C 8) 123.75 0.000996 0.00 123.75 80. A(C 8,C 9,H 25) 117.00 -0.000613 -0.05 116.95 81. A(C 0,C 9,H 25) 119.25 -0.000384 0.06 119.31 82. D(C 2,C 1,C 0,H 10) 162.71 0.000134 2.43 165.14 83. D(H 11,C 1,C 0,H 10) -75.17 -0.000828 3.25 -71.92 84. D(H 11,C 1,C 0,C 9) 106.41 -0.000212 2.71 109.12 85. D(C 2,C 1,C 0,C 9) -15.71 0.000750 1.89 -13.82 86. D(H 12,C 1,C 0,C 9) -138.61 0.000361 2.99 -135.62 87. D(C 7,C 2,C 1,H 12) 167.99 -0.000421 -2.18 165.81 88. D(C 3,C 2,C 1,C 0) 170.10 0.000139 -1.09 169.01 89. D(C 3,C 2,C 1,H 11) 47.89 0.000540 -2.16 45.72 90. D(C 7,C 2,C 1,H 11) -77.37 0.000051 -2.29 -79.67 91. D(C 3,C 2,C 1,H 12) -66.75 0.000068 -2.05 -68.80 92. D(C 7,C 2,C 1,C 0) 44.84 -0.000350 -1.22 43.62 93. D(H 14,C 3,C 2,C 1) 122.67 -0.000538 5.62 128.29 94. D(C 4,C 3,C 2,C 7) 9.33 -0.001331 6.34 15.68 95. D(C 4,C 3,C 2,C 1) -115.22 -0.001662 6.14 -109.07 96. D(C 4,C 3,C 2,H 13) 128.31 0.000122 5.89 134.20 97. D(H 14,C 3,C 2,H 13) 6.20 0.001246 5.37 11.56 98. D(H 14,C 3,C 2,C 7) -112.78 -0.000207 5.82 -106.96 99. D(H 16,C 4,C 3,H 14) -65.78 -0.000172 -4.39 -70.16 100. D(C 5,C 4,C 3,H 15) -73.24 0.000342 -4.98 -78.23 101. D(H 16,C 4,C 3,C 2) 171.67 0.000955 -5.00 166.66 102. D(C 5,C 4,C 3,H 14) 170.60 -0.000485 -4.22 166.37 103. D(C 5,C 4,C 3,C 2) 48.04 0.000641 -4.84 43.20 104. D(H 16,C 4,C 3,H 15) 50.38 0.000655 -5.15 45.24 105. D(H 18,C 5,C 4,H 17) -63.78 -0.000902 -1.45 -65.24 106. D(H 18,C 5,C 4,H 16) 51.61 -0.001500 -1.46 50.15 107. D(H 18,C 5,C 4,C 3) 175.41 -0.000503 -2.04 173.38 108. D(C 6,C 5,C 4,H 17) 61.11 0.000046 -2.04 59.07 109. D(C 6,C 5,C 4,H 16) 176.51 -0.000553 -2.05 174.46 110. D(C 6,C 5,C 4,C 3) -59.69 0.000445 -2.62 -62.31 111. D(C 7,C 6,C 5,H 18) 135.69 -0.000397 7.36 143.04 112. D(C 7,C 6,C 5,C 4) 11.48 -0.000833 7.42 18.90 113. D(H 20,C 6,C 5,H 19) 14.09 0.000085 7.70 21.80 114. D(H 20,C 6,C 5,H 18) -102.01 -0.000045 7.86 -94.15 115. D(H 20,C 6,C 5,C 4) 133.78 -0.000482 7.92 141.71 116. D(C 7,C 6,C 5,H 19) -108.21 -0.000267 7.20 -101.01 117. D(C 8,C 7,C 6,H 20) 47.81 -0.000202 -6.44 41.38 118. D(C 8,C 7,C 6,C 5) 170.67 -0.000111 -5.78 164.90 119. D(C 2,C 7,C 6,H 21) 169.05 0.000701 -6.41 162.64 120. D(C 2,C 7,C 6,H 20) -77.18 -0.000117 -6.35 -83.53 121. D(C 2,C 7,C 6,C 5) 45.68 -0.000026 -5.69 39.99 122. D(C 8,C 7,C 2,H 13) 57.70 0.000123 -0.81 56.89 123. D(C 8,C 7,C 2,C 3) 177.57 0.001136 -1.21 176.35 124. D(C 8,C 7,C 2,C 1) -57.75 0.000362 -0.93 -58.68 125. D(C 6,C 7,C 2,H 13) -177.04 -0.000419 -1.22 -178.26 126. D(C 6,C 7,C 2,C 3) -57.17 0.000593 -1.63 -58.80 127. D(C 8,C 7,C 6,H 21) -65.96 0.000616 -6.50 -72.45 128. D(C 6,C 7,C 2,C 1) 67.51 -0.000181 -1.34 66.17 129. D(H 23,C 8,C 7,H 22) 35.70 0.000107 1.12 36.83 130. D(H 23,C 8,C 7,C 6) 153.23 -0.000711 1.31 154.54 131. D(H 23,C 8,C 7,C 2) -81.61 0.000117 1.54 -80.07 132. D(C 9,C 8,C 7,H 22) 158.05 -0.000130 1.60 159.65 133. D(C 9,C 8,C 7,C 6) -84.43 -0.000947 1.78 -82.64 134. D(C 9,C 8,C 7,C 2) 40.73 -0.000119 2.02 42.75 135. D(H 25,C 9,C 8,H 23) -67.84 0.000156 -1.86 -69.70 136. D(H 25,C 9,C 8,C 7) 169.08 0.000241 -2.39 166.70 137. D(C 0,C 9,C 8,H 24) -134.41 0.000131 -0.92 -135.33 138. D(C 0,C 9,C 8,H 23) 111.67 0.000026 -0.85 110.82 139. D(C 0,C 9,C 8,C 7) -11.41 0.000111 -1.38 -12.78 140. D(H 25,C 9,C 0,H 10) -0.47 0.000136 -0.11 -0.58 141. D(H 25,C 9,C 0,C 1) 177.94 -0.000455 0.45 178.39 142. D(C 8,C 9,C 0,H 10) -179.97 0.000271 -1.14 -181.11 143. D(C 8,C 9,C 0,C 1) -1.56 -0.000320 -0.58 -2.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.745 %) Internal coordinates : 0.000 s ( 0.801 %) B/P matrices and projection : 0.004 s (48.888 %) Hessian update/contruction : 0.001 s (10.518 %) Making the step : 0.002 s (26.062 %) Converting the step to Cartesian: 0.000 s ( 2.713 %) Storing new data : 0.000 s ( 1.101 %) Checking convergence : 0.000 s ( 1.323 %) Final printing : 0.001 s ( 7.839 %) Total time : 0.009 s Time for energy+gradient : 7.508 s Time for complete geometry iter : 8.161 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.304074 0.624280 -0.687378 C -0.960430 1.302762 -0.671534 C -0.089546 0.895137 0.539526 C 1.378368 1.391644 0.377083 C 2.361830 0.241811 0.107578 C 1.783866 -0.748954 -0.909628 C 0.488029 -1.415942 -0.381760 C -0.157497 -0.624197 0.776529 C -1.606741 -1.082737 1.024987 C -2.594503 -0.436552 0.094245 H -3.085681 1.024485 -1.355427 H -0.409545 1.085410 -1.617576 H -1.098281 2.406349 -0.661717 H -0.541916 1.389726 1.426783 H 1.701016 1.949881 1.280815 H 1.426099 2.118451 -0.462014 H 3.339569 0.638947 -0.237774 H 2.586612 -0.290877 1.057960 H 2.539617 -1.511134 -1.190347 H 1.567487 -0.193358 -1.849291 H -0.251406 -1.538907 -1.202203 H 0.689773 -2.444424 -0.012671 H 0.422621 -0.838137 1.699708 H -1.908147 -0.878729 2.079349 H -1.669722 -2.190080 0.927771 H -3.607399 -0.874852 0.056477 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.354068 1.179719 -1.298957 1 C 6.0000 0 12.011 -1.814951 2.461863 -1.269015 2 C 6.0000 0 12.011 -0.169217 1.691564 1.019557 3 C 6.0000 0 12.011 2.604738 2.629826 0.712583 4 C 6.0000 0 12.011 4.463211 0.456957 0.203293 5 C 6.0000 0 12.011 3.371018 -1.415319 -1.718947 6 C 6.0000 0 12.011 0.922241 -2.675744 -0.721422 7 C 6.0000 0 12.011 -0.297625 -1.179561 1.467428 8 C 6.0000 0 12.011 -3.036301 -2.046076 1.936945 9 C 6.0000 0 12.011 -4.902900 -0.824964 0.178097 10 H 1.0000 0 1.008 -5.831092 1.935997 -2.561386 11 H 1.0000 0 1.008 -0.773927 2.051127 -3.056776 12 H 1.0000 0 1.008 -2.075451 4.547340 -1.250464 13 H 1.0000 0 1.008 -1.024073 2.626201 2.696229 14 H 1.0000 0 1.008 3.214454 3.684741 2.420390 15 H 1.0000 0 1.008 2.694937 4.003293 -0.873081 16 H 1.0000 0 1.008 6.310870 1.207435 -0.449328 17 H 1.0000 0 1.008 4.887988 -0.549677 1.999254 18 H 1.0000 0 1.008 4.799180 -2.855629 -2.249429 19 H 1.0000 0 1.008 2.962121 -0.365394 -3.494654 20 H 1.0000 0 1.008 -0.475088 -2.908114 -2.271834 21 H 1.0000 0 1.008 1.303481 -4.619291 -0.023945 22 H 1.0000 0 1.008 0.798639 -1.583849 3.211982 23 H 1.0000 0 1.008 -3.605875 -1.660557 3.929401 24 H 1.0000 0 1.008 -3.155318 -4.138652 1.753233 25 H 1.0000 0 1.008 -6.816996 -1.653231 0.106726 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505312345521 0.00000000 0.00000000 C 2 1 0 1.546371567637 113.08686874 0.00000000 C 3 2 1 1.558100765098 111.40333641 168.87225048 C 4 3 2 1.536861973601 112.50384650 250.96056066 C 5 4 3 1.533090378201 111.01518552 43.14897475 C 6 5 4 1.550068145464 111.54857832 297.76457357 C 3 2 1 1.539208625023 110.85007915 43.62831301 C 8 3 2 1.540227508782 111.11507361 301.33224592 C 1 2 3 1.349314345820 122.71008239 346.17045266 H 1 2 3 1.103342080648 118.37264460 165.16206514 H 2 1 3 1.116115086556 110.11277875 122.91258116 H 2 1 3 1.112206624769 109.67549469 238.19815976 H 3 2 1 1.111971554285 106.17296680 287.35035494 H 4 3 2 1.110163375357 110.43678261 128.34384228 H 4 3 2 1.111130603794 109.12590369 12.36897237 H 5 4 3 1.110386493031 110.51329088 166.63669343 H 5 4 3 1.112433756542 109.73976170 281.98468025 H 6 5 4 1.109450223796 110.79628060 173.42936230 H 6 5 4 1.112867667812 108.11312607 58.66706659 H 7 6 5 1.111310255213 110.63673072 141.66281907 H 7 6 5 1.111170844684 111.07621133 258.21582749 H 8 3 2 1.111110036867 107.15420380 184.22420103 H 9 8 3 1.115412114933 110.62738558 279.89098935 H 9 8 3 1.113385049621 109.58678182 165.27614320 H 10 1 2 1.104305972317 119.31808538 178.41691977 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.844628079045 0.00000000 0.00000000 C 2 1 0 2.922218764117 113.08686874 0.00000000 C 3 2 1 2.944383735088 111.40333641 168.87225048 C 4 3 2 2.904248235743 112.50384650 250.96056066 C 5 4 3 2.897120953350 111.01518552 43.14897475 C 6 5 4 2.929204283843 111.54857832 297.76457357 C 3 2 1 2.908682764262 110.85007915 43.62831301 C 8 3 2 2.910608175529 111.11507361 301.33224592 C 1 2 3 2.549834582170 122.71008239 346.17045266 H 1 2 3 2.085014364456 118.37264460 165.16206514 H 2 1 3 2.109151847529 110.11277875 122.91258116 H 2 1 3 2.101765925146 109.67549469 238.19815976 H 3 2 1 2.101321706310 106.17296680 287.35035494 H 4 3 2 2.097904743334 110.43678261 128.34384228 H 4 3 2 2.099732540189 109.12590369 12.36897237 H 5 4 3 2.098326374633 110.51329088 166.63669343 H 5 4 3 2.102195141993 109.73976170 281.98468025 H 6 5 4 2.096557082192 110.79628060 173.42936230 H 6 5 4 2.103015115460 108.11312607 58.66706659 H 7 6 5 2.100072032170 110.63673072 141.66281907 H 7 6 5 2.099808584451 111.07621133 258.21582749 H 8 3 2 2.099693674330 107.15420380 184.22420103 H 9 8 3 2.107823423681 110.62738558 279.89098935 H 9 8 3 2.103992825386 109.58678182 165.27614320 H 10 1 2 2.086835855732 119.31808538 178.41691977 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5578 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14058 la=0 lb=0: 1868 shell pairs la=1 lb=0: 2104 shell pairs la=1 lb=1: 619 shell pairs la=2 lb=0: 592 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.77 MB left = 4085.23 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.656863734300 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.321e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110229 Total number of batches ... 1736 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8566128506125779 0.00e+00 1.23e-03 8.41e-03 3.30e-02 0.700 0.2 2 -389.8597616437650686 -3.15e-03 1.10e-03 7.69e-03 2.55e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8621809407444516 -2.42e-03 8.57e-04 5.82e-03 1.85e-02 0.700 0.2 4 -389.8638971960932622 -1.72e-03 2.11e-03 1.40e-02 1.31e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8679137027958177 -4.02e-03 8.03e-05 3.73e-04 1.98e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8679156209141183 -1.92e-06 6.54e-05 2.64e-04 1.20e-04 0.2 7 -389.8679160689592891 -4.48e-07 1.61e-05 1.25e-04 1.70e-05 0.2 8 -389.8679160428245041 2.61e-08 1.09e-05 7.39e-05 4.20e-05 0.2 9 -389.8679160954154668 -5.26e-08 5.27e-06 4.67e-05 1.75e-05 0.2 10 -389.8679160902635203 5.15e-09 3.72e-06 3.37e-05 3.61e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86791609785075 Eh -10608.84534 eV Components: Nuclear Repulsion : 559.65686373429980 Eh 15229.03749 eV Electronic Energy : -949.52477983215056 Eh -25837.88283 eV One Electron Energy: -1635.05110568018540 Eh -44492.00252 eV Two Electron Energy: 685.52632584803484 Eh 18654.11968 eV Virial components: Potential Energy : -774.83677649975209 Eh -21084.38060 eV Kinetic Energy : 384.96886040190134 Eh 10475.53526 eV Virial Ratio : 2.01272584928255 DFT components: N(Alpha) : 38.000097009195 electrons N(Beta) : 38.000097009195 electrons N(Total) : 76.000194018390 electrons E(X) : -57.068885404054 Eh E(C) : -2.517992433339 Eh E(XC) : -59.586877837393 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.1519e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3702e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7226e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9806e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6094e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7673e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028629862 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.896545959704 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000571866 0.000234186 -0.000252949 2 C : -0.000279650 0.000501221 -0.000265387 3 C : -0.000004488 0.000329266 0.000187908 4 C : 0.000383908 0.000461320 0.000141978 5 C : 0.000574723 0.000052314 0.000050950 6 C : 0.000475299 -0.000270315 -0.000317371 7 C : 0.000212223 -0.000566548 -0.000158982 8 C : -0.000039097 -0.000236635 0.000281114 9 C : -0.000357900 -0.000350500 0.000346985 10 C : -0.000601028 -0.000120336 0.000024292 11 H : -0.000117123 0.000047293 -0.000075915 12 H : -0.000084611 0.000125678 -0.000120573 13 H : -0.000074647 0.000154532 -0.000060234 14 H : -0.000015073 0.000122888 0.000098042 15 H : 0.000100279 0.000125639 0.000079497 16 H : 0.000092559 0.000134037 0.000006377 17 H : 0.000135254 0.000027220 -0.000008310 18 H : 0.000145696 0.000007820 0.000027313 19 H : 0.000101337 -0.000077905 -0.000073108 20 H : 0.000134813 -0.000063658 -0.000117376 21 H : 0.000040584 -0.000156646 -0.000086872 22 H : 0.000055666 -0.000176975 -0.000026646 23 H : 0.000011584 -0.000080625 0.000129656 24 H : -0.000095418 -0.000072627 0.000125422 25 H : -0.000084929 -0.000113857 0.000069316 26 H : -0.000138096 -0.000036788 -0.000005128 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 ... 0.0019553224 RMS gradient ... 0.0002213967 MAX gradient ... 0.0006010275 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000424636 0.000912766 -0.002058948 2 C : -0.000117516 0.002398984 -0.001425840 3 C : 0.001583424 -0.005490018 0.003773304 4 C : 0.000085528 0.001452614 -0.002864404 5 C : -0.001734928 0.001016875 -0.000539472 6 C : 0.000750730 -0.000187433 0.001433411 7 C : -0.000607660 -0.000336508 -0.000076032 8 C : 0.001589464 0.002637355 -0.001857743 9 C : -0.001053547 -0.000570378 -0.001329264 10 C : 0.001531294 0.000730134 0.001678162 11 H : -0.000693944 -0.000761039 0.000499990 12 H : 0.001222394 -0.000625945 0.000422491 13 H : -0.000499566 -0.000339184 0.001145569 14 H : -0.000405590 0.000571315 -0.000529114 15 H : 0.000147480 0.000024615 0.000096503 16 H : 0.000113330 -0.000248108 0.000199831 17 H : 0.000728924 -0.000691839 0.000949967 18 H : 0.000256212 0.000502684 0.000247059 19 H : 0.000269611 0.000756010 -0.000929838 20 H : -0.000024669 0.000140924 -0.000204222 21 H : -0.000666789 -0.000993967 0.000278611 22 H : -0.001349728 -0.000214217 0.000583219 23 H : -0.000395934 0.000298520 0.000051973 24 H : -0.000329666 -0.000641554 0.000116387 25 H : 0.000105274 0.000008878 0.000063685 26 H : -0.000079493 -0.000351485 0.000274712 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003612767 0.0001360417 0.0003009956 Norm of the Cartesian gradient ... 0.0106827638 RMS gradient ... 0.0012095848 MAX gradient ... 0.0054900184 ------- TIMINGS ------- Total SCF gradient time .... 1.254 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.061 sec ( 4.9%) RI-J Coulomb gradient .... 0.258 sec ( 20.6%) XC gradient .... 0.880 sec ( 70.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.896545960 Eh Current gradient norm .... 0.010682764 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 .... 0.949869341 Lowest eigenvalues of augmented Hessian: -0.000565993 0.000750398 0.002704394 0.006304225 0.016305279 Length of the computed step .... 0.329147522 The final length of the internal step .... 0.329147522 Converting the step to Cartesian space: Initial RMS(Int)= 0.0275246986 Transforming coordinates: Iter 0: RMS(Cart)= 0.0444634741 RMS(Int)= 0.0274581870 Iter 5: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000047 done Storing new coordinates .... done The predicted energy change is .... -0.000313656 Previously predicted energy change .... -0.000646692 Actually observed energy change .... -0.000601622 Ratio of predicted to observed change .... 0.930307211 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006016220 0.0000050000 NO RMS gradient 0.0006292221 0.0001000000 NO MAX gradient 0.0021532179 0.0003000000 NO RMS step 0.0275246986 0.0020000000 NO MAX step 0.0982571462 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0063 Max(Angles) 0.97 Max(Dihed) 5.63 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) 1.5053 0.000754 -0.0028 1.5025 2. B(C 2,C 1) 1.5464 0.000734 -0.0022 1.5441 3. B(C 3,C 2) 1.5581 0.000226 -0.0020 1.5561 4. B(C 4,C 3) 1.5369 -0.000749 0.0011 1.5380 5. B(C 5,C 4) 1.5331 0.000361 0.0025 1.5355 6. B(C 6,C 5) 1.5501 0.001380 -0.0063 1.5438 7. B(C 7,C 2) 1.5392 -0.002153 0.0024 1.5416 8. B(C 7,C 6) 1.5444 -0.001303 0.0021 1.5465 9. B(C 8,C 7) 1.5402 0.000218 -0.0025 1.5377 10. B(C 9,C 8) 1.5032 -0.001080 0.0019 1.5051 11. B(C 9,C 0) 1.3493 0.000691 -0.0007 1.3486 12. B(H 10,C 0) 1.1033 -0.000087 0.0007 1.1040 13. B(H 11,C 1) 1.1161 0.000365 -0.0013 1.1148 14. B(H 12,C 1) 1.1122 -0.000262 0.0015 1.1137 15. B(H 13,C 2) 1.1120 -0.000002 -0.0000 1.1119 16. B(H 14,C 3) 1.1102 0.000136 0.0008 1.1109 17. B(H 15,C 3) 1.1111 -0.000313 0.0011 1.1122 18. B(H 16,C 4) 1.1104 0.000097 -0.0000 1.1104 19. B(H 17,C 4) 1.1124 0.000025 0.0003 1.1127 20. B(H 18,C 5) 1.1095 -0.000101 0.0008 1.1102 21. B(H 19,C 5) 1.1129 0.000249 -0.0008 1.1121 22. B(H 20,C 6) 1.1113 0.000351 -0.0000 1.1113 23. B(H 21,C 6) 1.1112 0.000145 0.0001 1.1112 24. B(H 22,C 7) 1.1111 -0.000223 0.0011 1.1122 25. B(H 23,C 8) 1.1154 0.000079 -0.0000 1.1154 26. B(H 24,C 8) 1.1134 -0.000019 -0.0002 1.1132 27. B(H 25,C 9) 1.1043 0.000202 -0.0001 1.1042 28. A(C 1,C 0,H 10) 118.37 0.001724 -0.58 117.79 29. A(C 9,C 0,H 10) 118.91 -0.000632 0.16 119.07 30. A(C 1,C 0,C 9) 122.71 -0.001093 0.45 123.16 31. A(H 11,C 1,H 12) 105.18 0.000813 -0.58 104.60 32. A(C 2,C 1,H 12) 108.93 -0.000223 -0.35 108.58 33. A(C 2,C 1,H 11) 109.54 -0.001158 0.57 110.12 34. A(C 0,C 1,H 11) 110.11 0.000923 0.08 110.20 35. A(C 0,C 1,C 2) 113.09 -0.000195 0.24 113.33 36. A(C 0,C 1,H 12) 109.68 -0.000101 -0.05 109.62 37. A(C 7,C 2,H 13) 107.35 0.000431 -0.53 106.82 38. A(C 1,C 2,H 13) 106.17 -0.000257 0.67 106.84 39. A(C 3,C 2,H 13) 108.95 0.000007 -0.10 108.85 40. A(C 1,C 2,C 7) 110.85 0.000553 -0.01 110.84 41. A(C 1,C 2,C 3) 111.40 -0.001765 0.56 111.96 42. A(C 3,C 2,C 7) 111.85 0.001037 -0.57 111.28 43. A(H 14,C 3,H 15) 105.86 0.000148 -0.91 104.96 44. A(C 4,C 3,H 15) 109.24 0.000145 -0.16 109.07 45. A(C 2,C 3,H 14) 110.44 0.000297 0.33 110.76 46. A(C 2,C 3,C 4) 112.50 -0.001015 0.66 113.16 47. A(C 4,C 3,H 14) 109.45 -0.000128 0.41 109.86 48. A(C 2,C 3,H 15) 109.13 0.000627 -0.42 108.70 49. A(C 5,C 4,H 16) 110.90 -0.000113 -0.19 110.71 50. A(C 3,C 4,H 16) 110.51 0.000182 -0.78 109.73 51. A(C 3,C 4,C 5) 111.02 0.000483 0.18 111.20 52. A(H 16,C 4,H 17) 105.01 -0.000752 0.28 105.29 53. A(C 5,C 4,H 17) 109.49 0.000642 0.08 109.57 54. A(C 3,C 4,H 17) 109.74 -0.000509 0.46 110.20 55. A(C 4,C 5,C 6) 111.55 0.000500 0.08 111.62 56. A(H 18,C 5,H 19) 105.18 -0.000200 0.33 105.51 57. A(C 6,C 5,H 19) 109.87 -0.000209 0.30 110.16 58. A(C 4,C 5,H 19) 108.11 -0.000321 0.53 108.65 59. A(C 6,C 5,H 18) 111.10 0.000272 -0.97 110.13 60. A(C 4,C 5,H 18) 110.80 -0.000106 -0.22 110.58 61. A(H 20,C 6,H 21) 105.28 -0.000338 0.55 105.84 62. A(C 5,C 6,H 21) 111.08 0.001731 -0.79 110.28 63. A(C 7,C 6,H 20) 109.41 0.000214 -0.04 109.37 64. A(C 5,C 6,H 20) 110.64 0.000937 0.12 110.76 65. A(C 7,C 6,H 21) 107.53 -0.001245 0.39 107.92 66. A(C 5,C 6,C 7) 112.60 -0.001294 -0.17 112.42 67. A(C 8,C 7,H 22) 107.45 -0.000379 0.39 107.84 68. A(C 6,C 7,H 22) 107.83 0.000387 -0.20 107.63 69. A(C 2,C 7,H 22) 107.15 -0.000142 -0.37 106.78 70. A(C 6,C 7,C 8) 111.20 -0.001577 0.78 111.98 71. A(C 2,C 7,C 8) 111.12 0.000269 0.02 111.14 72. A(C 2,C 7,C 6) 111.85 0.001429 -0.61 111.24 73. A(H 23,C 8,H 24) 104.43 -0.000125 -0.09 104.34 74. A(C 7,C 8,C 9) 112.98 -0.000426 -0.33 112.65 75. A(C 9,C 8,H 24) 109.65 0.000192 0.07 109.72 76. A(C 7,C 8,H 24) 109.59 0.000024 0.08 109.67 77. A(C 9,C 8,H 23) 109.21 -0.000142 0.24 109.45 78. A(C 7,C 8,H 23) 110.63 0.000505 0.05 110.68 79. A(C 0,C 9,C 8) 123.73 0.001078 -0.45 123.28 80. A(C 8,C 9,H 25) 116.95 -0.000955 0.28 117.23 81. A(C 0,C 9,H 25) 119.32 -0.000124 0.16 119.48 82. D(C 2,C 1,C 0,H 10) 165.16 0.000435 2.90 168.07 83. D(H 11,C 1,C 0,H 10) -71.93 -0.000522 3.86 -68.06 84. D(H 11,C 1,C 0,C 9) 109.08 -0.000479 2.14 111.23 85. D(C 2,C 1,C 0,C 9) -13.83 0.000477 1.18 -12.64 86. D(H 12,C 1,C 0,C 9) -135.63 0.000969 1.48 -134.15 87. D(C 7,C 2,C 1,H 12) 165.85 -0.000653 -1.92 163.93 88. D(C 3,C 2,C 1,C 0) 168.87 0.000225 -2.11 166.76 89. D(C 3,C 2,C 1,H 11) 45.64 0.000027 -2.81 42.84 90. D(C 7,C 2,C 1,H 11) -79.60 -0.000431 -2.49 -82.09 91. D(C 3,C 2,C 1,H 12) -68.91 -0.000195 -2.24 -71.15 92. D(C 7,C 2,C 1,C 0) 43.63 -0.000232 -1.80 41.83 93. D(H 14,C 3,C 2,C 1) 128.34 -0.000549 -1.00 127.34 94. D(C 4,C 3,C 2,C 7) 15.65 -0.001046 0.20 15.85 95. D(C 4,C 3,C 2,C 1) -109.04 -0.001216 0.22 -108.82 96. D(C 4,C 3,C 2,H 13) 134.16 0.000123 -0.84 133.32 97. D(H 14,C 3,C 2,H 13) 11.54 0.000789 -2.06 9.48 98. D(H 14,C 3,C 2,C 7) -106.97 -0.000379 -1.02 -107.99 99. D(H 16,C 4,C 3,H 14) -70.19 0.000103 -1.24 -71.43 100. D(C 5,C 4,C 3,H 15) -78.20 -0.000032 -1.50 -79.70 101. D(H 16,C 4,C 3,C 2) 166.64 0.000517 -2.40 164.24 102. D(C 5,C 4,C 3,H 14) 166.32 -0.000219 -0.54 165.78 103. D(C 5,C 4,C 3,C 2) 43.15 0.000194 -1.71 41.44 104. D(H 16,C 4,C 3,H 15) 45.29 0.000291 -2.19 43.10 105. D(H 18,C 5,C 4,H 17) -65.26 -0.000372 5.35 -59.90 106. D(H 18,C 5,C 4,H 16) 50.16 -0.000971 5.63 55.79 107. D(H 18,C 5,C 4,C 3) 173.43 -0.000475 4.60 178.03 108. D(C 6,C 5,C 4,H 17) 59.08 0.000268 4.02 63.10 109. D(C 6,C 5,C 4,H 16) 174.50 -0.000330 4.30 178.80 110. D(C 6,C 5,C 4,C 3) -62.24 0.000165 3.27 -58.96 111. D(C 7,C 6,C 5,H 18) 143.05 0.000158 -3.50 139.55 112. D(C 7,C 6,C 5,C 4) 18.89 -0.000273 -2.57 16.32 113. D(H 20,C 6,C 5,H 19) 21.79 -0.000011 -3.55 18.24 114. D(H 20,C 6,C 5,H 18) -94.17 0.000200 -3.56 -97.73 115. D(H 20,C 6,C 5,C 4) 141.66 -0.000230 -2.63 139.03 116. D(C 7,C 6,C 5,H 19) -100.99 -0.000053 -3.49 -104.47 117. D(C 8,C 7,C 6,H 20) 41.35 -0.000547 1.46 42.81 118. D(C 8,C 7,C 6,C 5) 164.81 -0.000085 1.49 166.30 119. D(C 2,C 7,C 6,H 21) 162.62 0.000164 0.48 163.10 120. D(C 2,C 7,C 6,H 20) -83.52 -0.000778 1.33 -82.19 121. D(C 2,C 7,C 6,C 5) 39.94 -0.000317 1.36 41.29 122. D(C 8,C 7,C 2,H 13) 56.88 0.000166 0.64 57.52 123. D(C 8,C 7,C 2,C 3) 176.34 0.001056 -0.15 176.19 124. D(C 8,C 7,C 2,C 1) -58.67 -0.000065 0.15 -58.52 125. D(C 6,C 7,C 2,H 13) -178.20 -0.000627 1.18 -177.02 126. D(C 6,C 7,C 2,C 3) -58.74 0.000263 0.40 -58.34 127. D(C 8,C 7,C 6,H 21) -72.50 0.000396 0.61 -71.90 128. D(C 6,C 7,C 2,C 1) 66.26 -0.000858 0.69 66.95 129. D(H 23,C 8,C 7,H 22) 36.82 -0.000098 1.59 38.40 130. D(H 23,C 8,C 7,C 6) 154.61 -0.000742 1.98 156.59 131. D(H 23,C 8,C 7,C 2) -80.11 0.000149 1.79 -78.32 132. D(C 9,C 8,C 7,H 22) 159.61 -0.000214 1.70 161.31 133. D(C 9,C 8,C 7,C 6) -82.60 -0.000858 2.09 -80.51 134. D(C 9,C 8,C 7,C 2) 42.68 0.000033 1.89 44.58 135. D(H 25,C 9,C 8,H 23) -69.69 0.000234 -2.68 -72.38 136. D(H 25,C 9,C 8,C 7) 166.73 -0.000015 -2.69 164.04 137. D(C 0,C 9,C 8,H 24) -135.31 0.000183 -2.45 -137.76 138. D(C 0,C 9,C 8,H 23) 110.82 0.000306 -2.51 108.31 139. D(C 0,C 9,C 8,C 7) -12.75 0.000058 -2.52 -15.27 140. D(H 25,C 9,C 0,H 10) -0.57 0.000107 -0.58 -1.15 141. D(H 25,C 9,C 0,C 1) 178.42 0.000087 1.15 179.57 142. D(C 8,C 9,C 0,H 10) 178.90 0.000029 -0.77 178.13 143. D(C 8,C 9,C 0,C 1) -2.11 0.000009 0.97 -1.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.370 %) Internal coordinates : 0.000 s ( 0.389 %) B/P matrices and projection : 0.001 s (25.916 %) Hessian update/contruction : 0.000 s ( 5.961 %) Making the step : 0.003 s (55.516 %) Converting the step to Cartesian: 0.000 s ( 2.962 %) Storing new data : 0.000 s ( 0.648 %) Checking convergence : 0.000 s ( 1.055 %) Final printing : 0.000 s ( 7.164 %) Total time : 0.005 s Time for energy+gradient : 6.525 s Time for complete geometry iter : 7.365 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.303091 0.618353 -0.686945 C -0.973819 1.317538 -0.651326 C -0.092964 0.900376 0.546780 C 1.377036 1.381647 0.381318 C 2.368805 0.242451 0.095273 C 1.789555 -0.770304 -0.902418 C 0.478497 -1.406831 -0.391666 C -0.165565 -0.622932 0.776676 C -1.612591 -1.075270 1.034119 C -2.594552 -0.451507 0.079824 H -3.067017 1.000879 -1.386152 H -0.424470 1.149390 -1.606679 H -1.132741 2.419011 -0.608657 H -0.526994 1.382254 1.449994 H 1.705534 1.948314 1.278604 H 1.418233 2.116123 -0.452913 H 3.321260 0.666150 -0.287148 H 2.638013 -0.278490 1.040922 H 2.533906 -1.563534 -1.124406 H 1.610817 -0.250575 -1.869223 H -0.258440 -1.498751 -1.218339 H 0.671159 -2.443069 -0.039614 H 0.426625 -0.837470 1.693373 H -1.916843 -0.845386 2.082321 H -1.675473 -2.184612 0.965619 H -3.594886 -0.913753 0.010155 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.352211 1.168517 -1.298137 1 C 6.0000 0 12.011 -1.840251 2.489785 -1.230827 2 C 6.0000 0 12.011 -0.175676 1.701465 1.033264 3 C 6.0000 0 12.011 2.602222 2.610935 0.720586 4 C 6.0000 0 12.011 4.476393 0.458165 0.180040 5 C 6.0000 0 12.011 3.381769 -1.455664 -1.705323 6 C 6.0000 0 12.011 0.904229 -2.658526 -0.740141 7 C 6.0000 0 12.011 -0.312872 -1.177171 1.467705 8 C 6.0000 0 12.011 -3.047355 -2.031967 1.954202 9 C 6.0000 0 12.011 -4.902992 -0.853225 0.150845 10 H 1.0000 0 1.008 -5.795822 1.891388 -2.619448 11 H 1.0000 0 1.008 -0.802132 2.172033 -3.036183 12 H 1.0000 0 1.008 -2.140570 4.571268 -1.150196 13 H 1.0000 0 1.008 -0.995875 2.612081 2.740091 14 H 1.0000 0 1.008 3.222992 3.681780 2.416211 15 H 1.0000 0 1.008 2.680072 3.998893 -0.855882 16 H 1.0000 0 1.008 6.276273 1.258841 -0.542632 17 H 1.0000 0 1.008 4.985123 -0.526269 1.967058 18 H 1.0000 0 1.008 4.788389 -2.954651 -2.124819 19 H 1.0000 0 1.008 3.044002 -0.473519 -3.532320 20 H 1.0000 0 1.008 -0.488381 -2.832229 -2.302328 21 H 1.0000 0 1.008 1.268307 -4.616731 -0.074860 22 H 1.0000 0 1.008 0.806204 -1.582589 3.200011 23 H 1.0000 0 1.008 -3.622307 -1.597548 3.935016 24 H 1.0000 0 1.008 -3.166186 -4.128318 1.824756 25 H 1.0000 0 1.008 -6.793349 -1.726743 0.019191 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502362019598 0.00000000 0.00000000 C 2 1 0 1.544469468625 113.41010263 0.00000000 C 3 2 1 1.555602521242 111.89270741 166.92075800 C 4 3 2 1.537268788726 113.58903378 251.16366457 C 5 4 3 1.535119112490 111.49287814 41.54878898 C 6 5 4 1.544314684910 112.16745125 300.86378571 C 3 2 1 1.542268157789 110.82815941 41.83506166 C 8 3 2 1.537781251086 111.08700293 301.47133234 C 1 2 3 1.348140584267 123.17015992 347.39483378 H 1 2 3 1.103993346395 117.77522025 168.06461859 H 2 1 3 1.114790677125 110.21193496 123.89655126 H 2 1 3 1.113696570642 109.56851418 238.49393960 H 3 2 1 1.111928527373 106.88508507 285.84936373 H 4 3 2 1.110920524987 110.56847270 127.29919339 H 4 3 2 1.112247175286 108.60719720 12.64633044 H 5 4 3 1.110377646367 109.55474717 164.28936007 H 5 4 3 1.112701588862 110.17529402 279.67931471 H 6 5 4 1.110202821970 110.38523882 177.90566933 H 6 5 4 1.112104874889 108.50149166 62.71360003 H 7 6 5 1.111267194081 110.55149069 139.13798498 H 7 6 5 1.111236873937 109.99550861 255.70651103 H 8 3 2 1.112226746950 106.75702305 184.15255656 H 9 8 3 1.115411644860 110.69380016 281.75231114 H 9 8 3 1.113231368123 109.63177597 167.17144386 H 10 1 2 1.104170937933 119.48524178 179.52210364 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839052771045 0.00000000 0.00000000 C 2 1 0 2.918624317903 113.41010263 0.00000000 C 3 2 1 2.939662738385 111.89270741 166.92075800 C 4 3 2 2.905017004918 113.58903378 251.16366457 C 5 4 3 2.900954705554 111.49287814 41.54878898 C 6 5 4 2.918331819073 112.16745125 300.86378571 C 3 2 1 2.914464443289 110.82815941 41.83506166 C 8 3 2 2.905985418432 111.08700293 301.47133234 C 1 2 3 2.547616494290 123.17015992 347.39483378 H 1 2 3 2.086245078358 117.77522025 168.06461859 H 2 1 3 2.106649076414 110.21193496 123.89655126 H 2 1 3 2.104581514801 109.56851418 238.49393960 H 3 2 1 2.101240397230 106.88508507 285.84936373 H 4 3 2 2.099335548778 110.56847270 127.29919339 H 4 3 2 2.101842554519 108.60719720 12.64633044 H 5 4 3 2.098309656861 109.55474717 164.28936007 H 5 4 3 2.102701271728 110.17529402 279.67931471 H 6 5 4 2.097979286629 110.38523882 177.90566933 H 6 5 4 2.101573645739 108.50149166 62.71360003 H 7 6 5 2.099990658424 110.55149069 139.13798498 H 7 6 5 2.099933361656 109.99550861 255.70651103 H 8 3 2 2.101803950558 106.75702305 184.15255656 H 9 8 3 2.107822535372 110.69380016 281.75231114 H 9 8 3 2.103702409442 109.63177597 167.17144386 H 10 1 2 2.086580677728 119.48524178 179.52210364 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5581 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14060 la=0 lb=0: 1868 shell pairs la=1 lb=0: 2106 shell pairs la=1 lb=1: 620 shell pairs la=2 lb=0: 592 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.77 MB left = 4085.23 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.227108918984 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.394e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.014 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 ... 110251 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4240 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8658774139943262 0.00e+00 5.62e-04 4.22e-03 1.22e-02 0.700 0.3 2 -389.8664698127236079 -5.92e-04 5.12e-04 3.88e-03 9.47e-03 0.700 0.3 ***Turning on AO-DIIS*** 3 -389.8669276774107857 -4.58e-04 3.98e-04 2.95e-03 6.88e-03 0.700 0.3 4 -389.8672531710277553 -3.25e-04 9.81e-04 7.11e-03 4.89e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8680162531495625 -7.63e-04 3.95e-05 1.75e-04 1.14e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8680168073497043 -5.54e-07 3.48e-05 1.62e-04 6.57e-05 0.3 7 -389.8680169340257180 -1.27e-07 1.38e-05 1.25e-04 1.87e-05 0.2 8 -389.8680169416174977 -7.59e-09 9.71e-06 5.39e-05 2.51e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86801696477949 Eh -10608.84809 eV Components: Nuclear Repulsion : 559.22710891898441 Eh 15217.34327 eV Electronic Energy : -949.09512588376390 Eh -25826.19135 eV One Electron Energy: -1634.19918268278798 Eh -44468.82051 eV Two Electron Energy: 685.10405679902408 Eh 18642.62916 eV Virial components: Potential Energy : -774.84187078343780 Eh -21084.51922 eV Kinetic Energy : 384.97385381865831 Eh 10475.67114 eV Virial Ratio : 2.01271297543346 DFT components: N(Alpha) : 38.000111883944 electrons N(Beta) : 38.000111883944 electrons N(Total) : 76.000223767888 electrons E(X) : -57.070034938528 Eh E(C) : -2.517753296858 Eh E(XC) : -59.587788235386 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.5918e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3945e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.7068e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1352e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5146e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.8323e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028570672 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.896587637066 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000568795 0.000230755 -0.000254239 2 C : -0.000282805 0.000506717 -0.000257416 3 C : -0.000007161 0.000331482 0.000192226 4 C : 0.000385669 0.000460670 0.000144054 5 C : 0.000577004 0.000053388 0.000045172 6 C : 0.000477352 -0.000280656 -0.000314321 7 C : 0.000210937 -0.000565074 -0.000163824 8 C : -0.000043338 -0.000235309 0.000281437 9 C : -0.000356658 -0.000346549 0.000349019 10 C : -0.000598423 -0.000125867 0.000018757 11 H : -0.000116870 0.000046908 -0.000077688 12 H : -0.000085527 0.000130263 -0.000120427 13 H : -0.000074458 0.000154046 -0.000057519 14 H : -0.000013174 0.000122351 0.000100225 15 H : 0.000100716 0.000124895 0.000079231 16 H : 0.000092828 0.000134107 0.000006402 17 H : 0.000133928 0.000027808 -0.000009994 18 H : 0.000147035 0.000007792 0.000027417 19 H : 0.000099526 -0.000078401 -0.000070443 20 H : 0.000132912 -0.000066196 -0.000119390 21 H : 0.000040062 -0.000153258 -0.000087641 22 H : 0.000055919 -0.000176496 -0.000028786 23 H : 0.000011680 -0.000079792 0.000128389 24 H : -0.000095070 -0.000071818 0.000125461 25 H : -0.000084902 -0.000113262 0.000071116 26 H : -0.000138388 -0.000038503 -0.000007219 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 ... 0.0019567916 RMS gradient ... 0.0002215630 MAX gradient ... 0.0005984233 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000720404 0.000881669 0.001085892 2 C : -0.000692784 -0.000959745 -0.002880330 3 C : 0.000685248 -0.000998760 0.001539692 4 C : 0.000065281 -0.002565260 -0.000718844 5 C : -0.000704511 0.000965371 -0.000053894 6 C : -0.001979130 -0.001174772 0.001431695 7 C : 0.002552993 0.000617280 -0.002570705 8 C : -0.001889765 0.001471308 -0.001234262 9 C : -0.000433973 0.000708067 -0.000509245 10 C : 0.000708893 0.001174579 0.000175238 11 H : -0.000310101 -0.000687824 -0.000268482 12 H : 0.000539223 0.000658626 0.000817000 13 H : -0.000278354 0.000089037 0.001256787 14 H : 0.000313855 -0.000129220 0.000297294 15 H : 0.000117043 0.001237776 -0.000190484 16 H : -0.000109400 0.000341534 0.000319925 17 H : 0.000113040 0.000429702 0.000352703 18 H : 0.000928267 0.000236516 0.000263934 19 H : -0.000350080 -0.000884082 0.000129950 20 H : 0.000044829 -0.000404697 -0.000250105 21 H : -0.000677319 -0.000103341 -0.000014638 22 H : 0.000687153 -0.000119669 0.000329481 23 H : 0.000356416 0.000639031 0.000232352 24 H : -0.000467438 -0.000844118 0.000152668 25 H : 0.000107921 0.000041557 0.000283435 26 H : -0.000047710 -0.000620566 0.000022943 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002059765 0.0002609714 0.0001424658 Norm of the Cartesian gradient ... 0.0081720364 RMS gradient ... 0.0009253009 MAX gradient ... 0.0028803303 ------- TIMINGS ------- Total SCF gradient time .... 1.489 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.109 sec ( 7.3%) RI-J Coulomb gradient .... 0.321 sec ( 21.6%) XC gradient .... 1.021 sec ( 68.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.896587637 Eh Current gradient norm .... 0.008172036 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 .... 0.918802406 Lowest eigenvalues of augmented Hessian: -0.000774774 0.001531312 0.003195538 0.008867694 0.012929514 Length of the computed step .... 0.429600309 The final length of the internal step .... 0.429600309 Converting the step to Cartesian space: Initial RMS(Int)= 0.0359249826 Transforming coordinates: Iter 0: RMS(Cart)= 0.0807134113 RMS(Int)= 0.0353563713 Iter 5: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000583 done Storing new coordinates .... done The predicted energy change is .... -0.000458882 Previously predicted energy change .... -0.000313656 Actually observed energy change .... -0.000041677 Ratio of predicted to observed change .... 0.132876136 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000416774 0.0000050000 NO RMS gradient 0.0004856627 0.0001000000 NO MAX gradient 0.0026901107 0.0003000000 NO RMS step 0.0359249826 0.0020000000 NO MAX step 0.0965333791 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0029 Max(Angles) 1.14 Max(Dihed) 5.53 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) 1.5024 -0.000527 0.0001 1.5024 2. B(C 2,C 1) 1.5445 0.000284 -0.0017 1.5427 3. B(C 3,C 2) 1.5556 -0.000154 0.0003 1.5559 4. B(C 4,C 3) 1.5373 -0.000461 0.0025 1.5398 5. B(C 5,C 4) 1.5351 0.001259 -0.0029 1.5323 6. B(C 6,C 5) 1.5443 -0.002690 0.0009 1.5452 7. B(C 7,C 2) 1.5423 -0.001429 0.0025 1.5448 8. B(C 7,C 6) 1.5474 0.001112 0.0020 1.5494 9. B(C 8,C 7) 1.5378 0.000034 0.0001 1.5379 10. B(C 9,C 8) 1.5047 -0.000639 0.0013 1.5060 11. B(C 9,C 0) 1.3481 -0.000334 -0.0005 1.3476 12. B(H 10,C 0) 1.1040 0.000147 -0.0001 1.1039 13. B(H 11,C 1) 1.1148 -0.000534 -0.0000 1.1148 14. B(H 12,C 1) 1.1137 0.000177 0.0001 1.1138 15. B(H 13,C 2) 1.1119 0.000064 -0.0000 1.1119 16. B(H 14,C 3) 1.1109 0.000514 -0.0007 1.1102 17. B(H 15,C 3) 1.1122 -0.000022 0.0001 1.1124 18. B(H 16,C 4) 1.1104 0.000138 -0.0003 1.1101 19. B(H 17,C 4) 1.1127 0.000341 -0.0004 1.1123 20. B(H 18,C 5) 1.1102 0.000371 -0.0003 1.1099 21. B(H 19,C 5) 1.1121 0.000020 0.0000 1.1121 22. B(H 20,C 6) 1.1113 0.000470 -0.0013 1.1100 23. B(H 21,C 6) 1.1112 0.000334 -0.0004 1.1108 24. B(H 22,C 7) 1.1122 0.000257 -0.0002 1.1121 25. B(H 23,C 8) 1.1154 0.000094 -0.0004 1.1150 26. B(H 24,C 8) 1.1132 -0.000064 0.0002 1.1134 27. B(H 25,C 9) 1.1042 0.000302 -0.0005 1.1037 28. A(C 1,C 0,H 10) 117.78 0.000627 -0.23 117.55 29. A(C 9,C 0,H 10) 119.05 -0.000622 0.19 119.24 30. A(C 1,C 0,C 9) 123.17 -0.000010 0.05 123.22 31. A(H 11,C 1,H 12) 104.62 0.000456 -0.37 104.25 32. A(C 2,C 1,H 12) 108.59 -0.000702 0.41 109.00 33. A(C 2,C 1,H 11) 110.06 -0.000528 0.32 110.38 34. A(C 0,C 1,H 11) 110.21 0.001002 -0.22 109.99 35. A(C 0,C 1,C 2) 113.41 -0.000404 -0.28 113.13 36. A(C 0,C 1,H 12) 109.57 0.000222 0.12 109.69 37. A(C 7,C 2,H 13) 106.77 0.000167 -0.05 106.73 38. A(C 1,C 2,H 13) 106.89 0.000095 0.05 106.94 39. A(C 3,C 2,H 13) 108.73 -0.000004 -0.14 108.60 40. A(C 1,C 2,C 7) 110.83 0.000249 -0.67 110.16 41. A(C 1,C 2,C 3) 111.89 -0.000607 0.59 112.48 42. A(C 3,C 2,C 7) 111.46 0.000131 0.21 111.67 43. A(H 14,C 3,H 15) 104.95 -0.000469 0.17 105.12 44. A(C 4,C 3,H 15) 109.02 0.000499 -0.04 108.98 45. A(C 2,C 3,H 14) 110.57 0.000285 -0.35 110.22 46. A(C 2,C 3,C 4) 113.59 -0.000057 0.66 114.25 47. A(C 4,C 3,H 14) 109.73 -0.000019 -0.23 109.49 48. A(C 2,C 3,H 15) 108.61 -0.000270 -0.22 108.39 49. A(C 5,C 4,H 16) 110.58 0.000376 -0.19 110.39 50. A(C 3,C 4,H 16) 109.55 -0.000159 -0.20 109.36 51. A(C 3,C 4,C 5) 111.49 0.000061 0.33 111.82 52. A(H 16,C 4,H 17) 105.30 -0.000666 0.28 105.58 53. A(C 5,C 4,H 17) 109.56 0.000727 -0.25 109.31 54. A(C 3,C 4,H 17) 110.18 -0.000378 -0.03 110.14 55. A(C 4,C 5,C 6) 112.17 0.000567 0.44 112.61 56. A(H 18,C 5,H 19) 105.54 -0.000201 0.06 105.60 57. A(C 6,C 5,H 19) 110.10 -0.000229 0.16 110.27 58. A(C 4,C 5,H 19) 108.50 -0.000034 -0.48 108.02 59. A(C 6,C 5,H 18) 109.93 -0.000468 -0.11 109.82 60. A(C 4,C 5,H 18) 110.39 0.000321 -0.12 110.27 61. A(H 20,C 6,H 21) 105.87 0.000236 0.20 106.07 62. A(C 5,C 6,H 21) 110.00 -0.000289 -0.36 109.63 63. A(C 7,C 6,H 20) 109.12 -0.000149 -0.18 108.94 64. A(C 5,C 6,H 20) 110.55 0.000496 -0.73 109.82 65. A(C 7,C 6,H 21) 107.78 -0.000060 -0.10 107.68 66. A(C 5,C 6,C 7) 113.22 -0.000218 1.14 114.36 67. A(C 8,C 7,H 22) 107.84 0.000441 0.08 107.92 68. A(C 6,C 7,H 22) 107.64 -0.000200 0.15 107.79 69. A(C 2,C 7,H 22) 106.76 -0.000705 0.35 107.11 70. A(C 6,C 7,C 8) 111.66 -0.000260 -0.34 111.32 71. A(C 2,C 7,C 8) 111.09 0.000155 -0.44 110.65 72. A(C 2,C 7,C 6) 111.61 0.000535 0.27 111.88 73. A(H 23,C 8,H 24) 104.35 -0.000368 0.23 104.58 74. A(C 7,C 8,C 9) 112.70 -0.000485 -0.08 112.63 75. A(C 9,C 8,H 24) 109.71 0.000334 -0.02 109.69 76. A(C 7,C 8,H 24) 109.63 -0.000101 0.07 109.70 77. A(C 9,C 8,H 23) 109.42 -0.000161 0.02 109.44 78. A(C 7,C 8,H 23) 110.69 0.000795 -0.19 110.50 79. A(C 0,C 9,C 8) 123.27 0.000425 -0.19 123.08 80. A(C 8,C 9,H 25) 117.24 -0.000649 0.24 117.48 81. A(C 0,C 9,H 25) 119.49 0.000223 -0.04 119.44 82. D(C 2,C 1,C 0,H 10) 168.06 0.000499 -1.83 166.23 83. D(H 11,C 1,C 0,H 10) -68.04 0.000279 -1.76 -69.79 84. D(H 11,C 1,C 0,C 9) 111.29 -0.000263 -1.61 109.68 85. D(C 2,C 1,C 0,C 9) -12.61 -0.000043 -1.68 -14.29 86. D(H 12,C 1,C 0,C 9) -134.11 0.000973 -2.09 -136.20 87. D(C 7,C 2,C 1,H 12) 163.89 -0.000483 2.87 166.76 88. D(C 3,C 2,C 1,C 0) 166.92 -0.000083 2.85 169.77 89. D(C 3,C 2,C 1,H 11) 42.94 -0.000698 3.06 46.00 90. D(C 7,C 2,C 1,H 11) -82.14 -0.000605 2.83 -79.31 91. D(C 3,C 2,C 1,H 12) -71.03 -0.000575 3.10 -67.92 92. D(C 7,C 2,C 1,C 0) 41.84 0.000009 2.61 44.45 93. D(H 14,C 3,C 2,C 1) 127.30 -0.000606 5.53 132.83 94. D(C 4,C 3,C 2,C 7) 15.90 -0.000483 5.11 21.01 95. D(C 4,C 3,C 2,C 1) -108.84 -0.000452 5.41 -103.43 96. D(C 4,C 3,C 2,H 13) 133.33 -0.000205 5.12 138.45 97. D(H 14,C 3,C 2,H 13) 9.47 -0.000359 5.24 14.71 98. D(H 14,C 3,C 2,C 7) -107.97 -0.000637 5.24 -102.73 99. D(H 16,C 4,C 3,H 14) -71.39 0.000340 -2.50 -73.89 100. D(C 5,C 4,C 3,H 15) -79.70 -0.000362 -2.32 -82.02 101. D(H 16,C 4,C 3,C 2) 164.29 0.000022 -2.30 161.99 102. D(C 5,C 4,C 3,H 14) 165.87 -0.000067 -2.36 163.51 103. D(C 5,C 4,C 3,C 2) 41.55 -0.000385 -2.16 39.39 104. D(H 16,C 4,C 3,H 15) 43.04 0.000046 -2.46 40.58 105. D(H 18,C 5,C 4,H 17) -59.87 0.000568 -3.51 -63.38 106. D(H 18,C 5,C 4,H 16) 55.76 0.000403 -3.42 52.33 107. D(H 18,C 5,C 4,C 3) 177.91 0.000505 -3.57 174.34 108. D(C 6,C 5,C 4,H 17) 63.09 0.000598 -3.38 59.71 109. D(C 6,C 5,C 4,H 16) 178.71 0.000433 -3.30 175.42 110. D(C 6,C 5,C 4,C 3) -59.14 0.000535 -3.44 -62.58 111. D(C 7,C 6,C 5,H 18) 139.57 0.000242 5.33 144.90 112. D(C 7,C 6,C 5,C 4) 16.35 -0.000229 5.20 21.55 113. D(H 20,C 6,C 5,H 19) 18.21 -0.000386 5.49 23.69 114. D(H 20,C 6,C 5,H 18) -97.65 0.000264 5.38 -92.27 115. D(H 20,C 6,C 5,C 4) 139.14 -0.000208 5.25 144.39 116. D(C 7,C 6,C 5,H 19) -104.58 -0.000407 5.44 -99.14 117. D(C 8,C 7,C 6,H 20) 42.76 -0.000101 -2.68 40.08 118. D(C 8,C 7,C 6,C 5) 166.34 0.000277 -2.97 163.37 119. D(C 2,C 7,C 6,H 21) 163.23 -0.000684 -2.14 161.09 120. D(C 2,C 7,C 6,H 20) -82.24 -0.000514 -2.06 -84.30 121. D(C 2,C 7,C 6,C 5) 41.33 -0.000136 -2.34 38.99 122. D(C 8,C 7,C 2,H 13) 57.53 0.000135 -2.52 55.01 123. D(C 8,C 7,C 2,C 3) 176.14 0.000305 -2.57 173.57 124. D(C 8,C 7,C 2,C 1) -58.53 -0.000203 -2.14 -60.67 125. D(C 6,C 7,C 2,H 13) -177.15 0.000313 -3.13 -180.28 126. D(C 6,C 7,C 2,C 3) -58.53 0.000483 -3.18 -61.71 127. D(C 8,C 7,C 6,H 21) -71.77 -0.000271 -2.77 -74.54 128. D(C 6,C 7,C 2,C 1) 66.79 -0.000025 -2.75 64.04 129. D(H 23,C 8,C 7,H 22) 38.41 -0.000388 1.11 39.52 130. D(H 23,C 8,C 7,C 6) 156.46 -0.000508 1.14 157.60 131. D(H 23,C 8,C 7,C 2) -78.25 0.000115 0.85 -77.39 132. D(C 9,C 8,C 7,H 22) 161.33 -0.000356 0.92 162.25 133. D(C 9,C 8,C 7,C 6) -80.62 -0.000476 0.96 -79.67 134. D(C 9,C 8,C 7,C 2) 44.67 0.000147 0.67 45.34 135. D(H 25,C 9,C 8,H 23) -72.38 0.000223 0.63 -71.75 136. D(H 25,C 9,C 8,C 7) 163.99 -0.000346 0.93 164.92 137. D(C 0,C 9,C 8,H 24) -137.79 -0.000018 0.42 -137.37 138. D(C 0,C 9,C 8,H 23) 108.29 0.000328 0.14 108.43 139. D(C 0,C 9,C 8,C 7) -15.33 -0.000241 0.43 -14.90 140. D(H 25,C 9,C 0,H 10) -1.16 -0.000019 -0.26 -1.41 141. D(H 25,C 9,C 0,C 1) 179.52 0.000522 -0.42 179.11 142. D(C 8,C 9,C 0,H 10) 178.16 -0.000132 0.24 178.40 143. D(C 8,C 9,C 0,C 1) -1.17 0.000409 0.08 -1.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.557 %) Internal coordinates : 0.000 s ( 0.597 %) B/P matrices and projection : 0.002 s (38.214 %) Hessian update/contruction : 0.000 s ( 8.594 %) Making the step : 0.001 s (29.123 %) Converting the step to Cartesian: 0.000 s ( 3.302 %) Storing new data : 0.000 s ( 0.557 %) Checking convergence : 0.000 s ( 0.855 %) Final printing : 0.001 s (18.162 %) Total time : 0.005 s Time for energy+gradient : 7.214 s Time for complete geometry iter : 7.867 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.278599 0.595838 -0.710032 C -0.937197 1.273497 -0.691737 C -0.093346 0.898074 0.542610 C 1.382509 1.379054 0.434706 C 2.360888 0.239119 0.089439 C 1.745234 -0.721340 -0.934853 C 0.476451 -1.406113 -0.378810 C -0.164366 -0.621384 0.791821 C -1.613292 -1.062458 1.056875 C -2.588296 -0.450103 0.084119 H -3.033626 0.976487 -1.419739 H -0.381844 1.042570 -1.630339 H -1.070194 2.379013 -0.717458 H -0.568495 1.392463 1.417898 H 1.703020 1.879114 1.372631 H 1.445683 2.165064 -0.349853 H 3.312734 0.663489 -0.292899 H 2.633664 -0.326050 1.007784 H 2.486013 -1.484165 -1.252901 H 1.501573 -0.142067 -1.852419 H -0.270824 -1.540058 -1.188600 H 0.718580 -2.427327 -0.014977 H 0.430843 -0.832751 1.707107 H -1.915264 -0.804471 2.098791 H -1.684050 -2.172714 1.011700 H -3.597800 -0.892782 0.028628 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.305927 1.125971 -1.341767 1 C 6.0000 0 12.011 -1.771046 2.406561 -1.307194 2 C 6.0000 0 12.011 -0.176398 1.697114 1.025384 3 C 6.0000 0 12.011 2.612563 2.606035 0.821474 4 C 6.0000 0 12.011 4.461431 0.451870 0.169014 5 C 6.0000 0 12.011 3.298014 -1.363134 -1.766617 6 C 6.0000 0 12.011 0.900362 -2.657168 -0.715848 7 C 6.0000 0 12.011 -0.310606 -1.174246 1.496325 8 C 6.0000 0 12.011 -3.048680 -2.007755 1.997204 9 C 6.0000 0 12.011 -4.891171 -0.850571 0.158962 10 H 1.0000 0 1.008 -5.732723 1.845294 -2.682917 11 H 1.0000 0 1.008 -0.721581 1.970172 -3.080895 12 H 1.0000 0 1.008 -2.022374 4.495682 -1.355799 13 H 1.0000 0 1.008 -1.074301 2.631374 2.679439 14 H 1.0000 0 1.008 3.218242 3.551011 2.593896 15 H 1.0000 0 1.008 2.731946 4.091378 -0.661127 16 H 1.0000 0 1.008 6.260159 1.253812 -0.553500 17 H 1.0000 0 1.008 4.976904 -0.616146 1.904437 18 H 1.0000 0 1.008 4.697885 -2.804665 -2.367639 19 H 1.0000 0 1.008 2.837562 -0.268467 -3.500565 20 H 1.0000 0 1.008 -0.511783 -2.910289 -2.246129 21 H 1.0000 0 1.008 1.357919 -4.586983 -0.028302 22 H 1.0000 0 1.008 0.814175 -1.573672 3.225965 23 H 1.0000 0 1.008 -3.619324 -1.520229 3.966140 24 H 1.0000 0 1.008 -3.182394 -4.105835 1.911836 25 H 1.0000 0 1.008 -6.798856 -1.687113 0.054100 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502968630923 0.00000000 0.00000000 C 2 1 0 1.541635603109 112.85988685 0.00000000 C 3 2 1 1.555998376083 112.85375180 169.23645840 C 4 3 2 1.541391212266 112.89063372 256.57361192 C 5 4 3 1.533194446855 110.98072301 39.10833598 C 6 5 4 1.545285726706 111.52480918 297.82366205 C 3 2 1 1.541396478629 110.13837320 44.47008651 C 8 3 2 1.537591322285 110.73624227 299.30990372 C 1 2 3 1.349288931460 123.17523004 345.58068251 H 1 2 3 1.103922069250 117.56675220 166.21402703 H 2 1 3 1.114772677407 109.93616387 123.92607472 H 2 1 3 1.113783553687 109.91821190 238.09157316 H 3 2 1 1.111898594663 106.74438686 288.72409947 H 4 3 2 1.110175932417 110.76162675 132.95074838 H 4 3 2 1.112355847531 108.73580047 17.89179477 H 5 4 3 1.110082009638 109.79702783 161.83538664 H 5 4 3 1.112287213698 110.27329092 277.74708935 H 6 5 4 1.109869740717 110.73175694 174.61971990 H 6 5 4 1.112139816470 108.23281966 59.39546954 H 7 6 5 1.110009286642 110.10356843 144.05074417 H 7 6 5 1.110801030015 110.26019606 260.60132848 H 8 3 2 1.112069150042 107.20374741 181.79780420 H 9 8 3 1.115048814682 110.48146432 282.41891807 H 9 8 3 1.113425234688 109.81203247 167.59540952 H 10 1 2 1.103694372928 119.42357974 179.21682995 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840199100320 0.00000000 0.00000000 C 2 1 0 2.913269088178 112.85988685 0.00000000 C 3 2 1 2.940410795623 112.85375180 169.23645840 C 4 3 2 2.912807256416 112.89063372 256.57361192 C 5 4 3 2.897317614606 110.98072301 39.10833598 C 6 5 4 2.920166822133 111.52480918 297.82366205 C 3 2 1 2.912817208399 110.13837320 44.47008651 C 8 3 2 2.905626505012 110.73624227 299.30990372 C 1 2 3 2.549786555990 123.17523004 345.58068251 H 1 2 3 2.086110384074 117.56675220 166.21402703 H 2 1 3 2.106615061877 109.93616387 123.92607472 H 2 1 3 2.104745888933 109.91821190 238.09157316 H 3 2 1 2.101183832604 106.74438686 288.72409947 H 4 3 2 2.097928472739 110.76162675 132.95074838 H 4 3 2 2.102047915299 108.73580047 17.89179477 H 5 4 3 2.097750984409 109.79702783 161.83538664 H 5 4 3 2.101918216151 110.27329092 277.74708935 H 6 5 4 2.097349854281 110.73175694 174.61971990 H 6 5 4 2.101639675757 108.23281966 59.39546954 H 7 6 5 2.097613557862 110.10356843 144.05074417 H 7 6 5 2.099109736006 110.26019606 260.60132848 H 8 3 2 2.101506135561 107.20374741 181.79780420 H 9 8 3 2.107136885703 110.48146432 282.41891807 H 9 8 3 2.104068764156 109.81203247 167.59540952 H 10 1 2 2.085680100383 119.42357974 179.21682995 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5589 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14077 la=0 lb=0: 1869 shell pairs la=1 lb=0: 2107 shell pairs la=1 lb=1: 622 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 342 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.78 MB left = 4085.22 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.593313683341 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.363e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 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 ... 110191 Total number of batches ... 1737 Average number of points per batch ... 63 Average number of grid points per atom ... 4238 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8621975057498048 0.00e+00 9.05e-04 7.26e-03 2.13e-02 0.700 0.3 2 -389.8638661371381886 -1.67e-03 8.20e-04 6.62e-03 1.65e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8651461469930837 -1.28e-03 6.37e-04 5.01e-03 1.20e-02 0.700 0.2 4 -389.8660531267859142 -9.07e-04 1.57e-03 1.21e-02 8.54e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.8681742438714082 -2.12e-03 5.52e-05 3.01e-04 1.48e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.8681750129084094 -7.69e-07 4.03e-05 2.03e-04 4.67e-05 0.2 7 -389.8681751574620193 -1.45e-07 1.36e-05 7.97e-05 1.47e-05 0.2 8 -389.8681751543190330 3.14e-09 8.86e-06 4.30e-05 1.37e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86817517965414 Eh -10608.85239 eV Components: Nuclear Repulsion : 560.59331368334108 Eh 15254.51959 eV Electronic Energy : -950.46148886299522 Eh -25863.37198 eV One Electron Energy: -1636.92402744197352 Eh -44542.96731 eV Two Electron Energy: 686.46253857897830 Eh 18679.59533 eV Virial components: Potential Energy : -774.83643612342280 Eh -21084.37134 eV Kinetic Energy : 384.96826094376866 Eh 10475.51895 eV Virial Ratio : 2.01272809925648 DFT components: N(Alpha) : 38.000078341655 electrons N(Beta) : 38.000078341655 electrons N(Total) : 76.000156683310 electrons E(X) : -57.069596897353 Eh E(C) : -2.518418233440 Eh E(XC) : -59.588015130793 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.1430e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3038e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.8600e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4822e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3698e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0929e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028743366 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.896918546153 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000573182 0.000228961 -0.000260928 2 C : -0.000276679 0.000490666 -0.000275231 3 C : -0.000006933 0.000327889 0.000189328 4 C : 0.000388267 0.000458267 0.000162961 5 C : 0.000579535 0.000050088 0.000044319 6 C : 0.000473742 -0.000266154 -0.000329109 7 C : 0.000212304 -0.000561146 -0.000159671 8 C : -0.000042401 -0.000232747 0.000284697 9 C : -0.000361739 -0.000340306 0.000358519 10 C : -0.000602272 -0.000122905 0.000022441 11 H : -0.000118425 0.000047210 -0.000079854 12 H : -0.000082376 0.000120846 -0.000122206 13 H : -0.000076291 0.000157870 -0.000064039 14 H : -0.000016431 0.000122008 0.000097235 15 H : 0.000100468 0.000123829 0.000084962 16 H : 0.000092973 0.000135339 0.000013470 17 H : 0.000136630 0.000027659 -0.000010241 18 H : 0.000147024 0.000005744 0.000025612 19 H : 0.000101340 -0.000078628 -0.000076432 20 H : 0.000136235 -0.000061835 -0.000119722 21 H : 0.000038899 -0.000154064 -0.000084301 22 H : 0.000058641 -0.000178679 -0.000026977 23 H : 0.000012348 -0.000079530 0.000130155 24 H : -0.000095982 -0.000069766 0.000126949 25 H : -0.000086024 -0.000112960 0.000074362 26 H : -0.000139673 -0.000037655 -0.000006301 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 ... 0.0019597247 RMS gradient ... 0.0002218951 MAX gradient ... 0.0006022718 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000959366 0.001080623 0.000753845 2 C : -0.000573197 -0.002262076 -0.001642339 3 C : -0.000846427 -0.001079246 -0.000059962 4 C : 0.000681417 -0.000493798 0.000909652 5 C : -0.000399570 -0.000782247 0.000384974 6 C : -0.001638520 -0.000041750 0.000506957 7 C : 0.001071821 -0.000021381 -0.001545817 8 C : -0.000940331 0.001634163 -0.000947813 9 C : 0.000009789 0.000702163 0.000876701 10 C : -0.000317260 -0.000032198 -0.000235800 11 H : -0.000024021 -0.000295237 -0.000306160 12 H : 0.000207196 0.000470241 0.000285088 13 H : 0.000325403 0.000302749 0.000356449 14 H : 0.000007139 -0.000570914 0.000189614 15 H : 0.000436664 0.001141405 -0.000574659 16 H : -0.000033032 0.000267138 0.000208878 17 H : 0.000015414 0.000130212 0.000130298 18 H : 0.000409431 0.000018688 0.000050852 19 H : -0.000147357 -0.000232430 -0.000231738 20 H : 0.000069877 0.000306669 0.000020507 21 H : 0.000265385 0.000138119 0.000111132 22 H : 0.000060823 0.000110956 0.000300939 23 H : 0.000460664 0.000295670 0.000067718 24 H : -0.000184821 -0.000594292 0.000090979 25 H : 0.000122078 -0.000026111 0.000232808 26 H : 0.000002069 -0.000167117 0.000066897 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0006659071 0.0001098950 0.0002285261 Norm of the Cartesian gradient ... 0.0056648896 RMS gradient ... 0.0006414224 MAX gradient ... 0.0022620757 ------- TIMINGS ------- Total SCF gradient time .... 1.343 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.075 sec ( 5.6%) RI-J Coulomb gradient .... 0.269 sec ( 20.0%) XC gradient .... 0.959 sec ( 71.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.896918546 Eh Current gradient norm .... 0.005664890 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.989117404 Lowest eigenvalues of augmented Hessian: -0.000164280 0.002053144 0.002973260 0.008661623 0.014175265 Length of the computed step .... 0.148747138 The final length of the internal step .... 0.148747138 Converting the step to Cartesian space: Initial RMS(Int)= 0.0124388606 Transforming coordinates: Iter 0: RMS(Cart)= 0.0304963955 RMS(Int)= 0.0123770421 done Storing new coordinates .... done The predicted energy change is .... -0.000083958 Previously predicted energy change .... -0.000458882 Actually observed energy change .... -0.000330909 Ratio of predicted to observed change .... 0.721120131 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003309091 0.0000050000 NO RMS gradient 0.0003611095 0.0001000000 NO MAX gradient 0.0016429620 0.0003000000 NO RMS step 0.0124388606 0.0020000000 NO MAX step 0.0328855088 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.39 Max(Dihed) 1.88 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) 1.5030 -0.000815 0.0010 1.5040 2. B(C 2,C 1) 1.5416 -0.000118 -0.0001 1.5415 3. B(C 3,C 2) 1.5560 0.000894 0.0000 1.5560 4. B(C 4,C 3) 1.5414 -0.000097 -0.0002 1.5412 5. B(C 5,C 4) 1.5332 0.000131 -0.0004 1.5328 6. B(C 6,C 5) 1.5453 -0.001550 0.0032 1.5485 7. B(C 7,C 2) 1.5414 -0.001643 0.0017 1.5431 8. B(C 7,C 6) 1.5482 0.000448 -0.0021 1.5461 9. B(C 8,C 7) 1.5376 0.000117 0.0008 1.5384 10. B(C 9,C 8) 1.5073 0.000047 -0.0002 1.5071 11. B(C 9,C 0) 1.3493 0.000182 0.0001 1.3494 12. B(H 10,C 0) 1.1039 0.000111 -0.0002 1.1037 13. B(H 11,C 1) 1.1148 -0.000239 0.0008 1.1155 14. B(H 12,C 1) 1.1138 0.000257 -0.0007 1.1131 15. B(H 13,C 2) 1.1119 -0.000106 0.0001 1.1120 16. B(H 14,C 3) 1.1102 0.000159 -0.0003 1.1098 17. B(H 15,C 3) 1.1124 0.000032 -0.0002 1.1121 18. B(H 16,C 4) 1.1101 0.000017 -0.0000 1.1101 19. B(H 17,C 4) 1.1123 0.000136 -0.0001 1.1121 20. B(H 18,C 5) 1.1099 0.000126 -0.0003 1.1096 21. B(H 19,C 5) 1.1121 0.000131 -0.0001 1.1120 22. B(H 20,C 6) 1.1100 -0.000271 0.0005 1.1105 23. B(H 21,C 6) 1.1108 0.000006 -0.0001 1.1107 24. B(H 22,C 7) 1.1121 0.000244 -0.0005 1.1116 25. B(H 23,C 8) 1.1150 -0.000008 0.0000 1.1151 26. B(H 24,C 8) 1.1134 0.000013 0.0000 1.1135 27. B(H 25,C 9) 1.1037 0.000061 0.0000 1.1037 28. A(C 1,C 0,H 10) 117.57 0.000038 0.14 117.70 29. A(C 9,C 0,H 10) 119.26 -0.000202 0.05 119.31 30. A(C 1,C 0,C 9) 123.18 0.000160 -0.19 122.98 31. A(H 11,C 1,H 12) 104.22 0.000039 0.10 104.33 32. A(C 2,C 1,H 12) 109.00 -0.000597 0.29 109.29 33. A(C 2,C 1,H 11) 110.55 -0.000205 -0.17 110.38 34. A(C 0,C 1,H 11) 109.94 0.000606 -0.28 109.65 35. A(C 0,C 1,C 2) 112.86 0.000002 -0.07 112.79 36. A(C 0,C 1,H 12) 109.92 0.000148 0.14 110.05 37. A(C 7,C 2,H 13) 106.94 -0.000451 0.18 107.12 38. A(C 1,C 2,H 13) 106.74 0.000507 -0.21 106.53 39. A(C 3,C 2,H 13) 108.81 -0.000012 -0.01 108.80 40. A(C 1,C 2,C 7) 110.14 -0.000282 0.09 110.23 41. A(C 1,C 2,C 3) 112.85 -0.000173 -0.13 112.73 42. A(C 3,C 2,C 7) 111.08 0.000400 0.06 111.14 43. A(H 14,C 3,H 15) 105.14 -0.000636 0.39 105.53 44. A(C 4,C 3,H 15) 109.18 0.000264 0.03 109.21 45. A(C 2,C 3,H 14) 110.76 0.000661 -0.20 110.56 46. A(C 2,C 3,C 4) 112.89 -0.000556 -0.15 112.74 47. A(C 4,C 3,H 14) 109.82 0.000271 -0.23 109.59 48. A(C 2,C 3,H 15) 108.74 -0.000016 0.20 108.94 49. A(C 5,C 4,H 16) 110.71 0.000129 -0.00 110.71 50. A(C 3,C 4,H 16) 109.80 -0.000170 0.21 110.01 51. A(C 3,C 4,C 5) 110.98 -0.000428 0.03 111.02 52. A(H 16,C 4,H 17) 105.57 -0.000269 0.03 105.59 53. A(C 5,C 4,H 17) 109.38 0.000410 -0.09 109.29 54. A(C 3,C 4,H 17) 110.27 0.000347 -0.17 110.10 55. A(C 4,C 5,C 6) 111.52 0.000451 -0.20 111.32 56. A(H 18,C 5,H 19) 105.53 -0.000032 -0.01 105.53 57. A(C 6,C 5,H 19) 110.35 0.000185 -0.09 110.26 58. A(C 4,C 5,H 19) 108.23 -0.000227 0.09 108.32 59. A(C 6,C 5,H 18) 110.28 -0.000353 0.26 110.54 60. A(C 4,C 5,H 18) 110.73 -0.000048 -0.05 110.68 61. A(H 20,C 6,H 21) 105.95 0.000410 -0.19 105.76 62. A(C 5,C 6,H 21) 110.26 0.000031 0.23 110.49 63. A(C 7,C 6,H 20) 109.52 -0.000148 0.05 109.57 64. A(C 5,C 6,H 20) 110.10 0.000142 0.07 110.17 65. A(C 7,C 6,H 21) 107.97 -0.000353 0.06 108.03 66. A(C 5,C 6,C 7) 112.79 -0.000062 -0.21 112.57 67. A(C 8,C 7,H 22) 107.94 0.000599 -0.14 107.80 68. A(C 6,C 7,H 22) 107.73 -0.000078 0.01 107.74 69. A(C 2,C 7,H 22) 107.20 -0.000629 0.23 107.44 70. A(C 6,C 7,C 8) 112.02 0.000015 -0.05 111.98 71. A(C 2,C 7,C 8) 110.74 0.000452 0.06 110.80 72. A(C 2,C 7,C 6) 111.00 -0.000377 -0.10 110.89 73. A(H 23,C 8,H 24) 104.56 -0.000452 0.06 104.62 74. A(C 7,C 8,C 9) 112.44 -0.000488 0.33 112.78 75. A(C 9,C 8,H 24) 109.74 0.000294 -0.05 109.70 76. A(C 7,C 8,H 24) 109.81 -0.000015 0.04 109.85 77. A(C 9,C 8,H 23) 109.50 0.000388 -0.23 109.27 78. A(C 7,C 8,H 23) 110.48 0.000284 -0.17 110.32 79. A(C 0,C 9,C 8) 123.11 -0.000251 0.15 123.26 80. A(C 8,C 9,H 25) 117.46 -0.000033 -0.09 117.37 81. A(C 0,C 9,H 25) 119.42 0.000284 -0.06 119.36 82. D(C 2,C 1,C 0,H 10) 166.21 0.000133 -1.23 164.98 83. D(H 11,C 1,C 0,H 10) -69.86 0.000324 -1.73 -71.59 84. D(H 11,C 1,C 0,C 9) 109.51 -0.000042 -1.30 108.21 85. D(C 2,C 1,C 0,C 9) -14.42 -0.000233 -0.80 -15.22 86. D(H 12,C 1,C 0,C 9) -136.33 0.000427 -1.23 -137.56 87. D(C 7,C 2,C 1,H 12) 166.89 0.000089 0.66 167.56 88. D(C 3,C 2,C 1,C 0) 169.24 0.000509 0.38 169.61 89. D(C 3,C 2,C 1,H 11) 45.65 -0.000131 0.94 46.59 90. D(C 7,C 2,C 1,H 11) -79.12 -0.000312 0.87 -78.24 91. D(C 3,C 2,C 1,H 12) -68.34 0.000270 0.73 -67.61 92. D(C 7,C 2,C 1,C 0) 44.47 0.000328 0.31 44.78 93. D(H 14,C 3,C 2,C 1) 132.95 -0.000017 -1.13 131.82 94. D(C 4,C 3,C 2,C 7) 20.83 0.000238 -1.61 19.22 95. D(C 4,C 3,C 2,C 1) -103.43 0.000432 -1.68 -105.10 96. D(C 4,C 3,C 2,H 13) 138.29 -0.000086 -1.34 136.95 97. D(H 14,C 3,C 2,H 13) 14.67 -0.000535 -0.79 13.88 98. D(H 14,C 3,C 2,C 7) -102.80 -0.000210 -1.06 -103.86 99. D(H 16,C 4,C 3,H 14) -74.02 0.000389 0.44 -73.58 100. D(C 5,C 4,C 3,H 15) -81.96 0.000167 0.63 -81.33 101. D(H 16,C 4,C 3,C 2) 161.84 -0.000276 0.97 162.81 102. D(C 5,C 4,C 3,H 14) 163.25 0.000631 0.28 163.53 103. D(C 5,C 4,C 3,C 2) 39.11 -0.000034 0.81 39.92 104. D(H 16,C 4,C 3,H 15) 40.77 -0.000075 0.79 41.56 105. D(H 18,C 5,C 4,H 17) -63.49 0.000183 0.51 -62.99 106. D(H 18,C 5,C 4,H 16) 52.42 0.000173 0.49 52.91 107. D(H 18,C 5,C 4,C 3) 174.62 -0.000249 0.77 175.39 108. D(C 6,C 5,C 4,H 17) 59.71 0.000013 0.68 60.39 109. D(C 6,C 5,C 4,H 16) 175.63 0.000004 0.66 176.29 110. D(C 6,C 5,C 4,C 3) -62.18 -0.000418 0.95 -61.23 111. D(C 7,C 6,C 5,H 18) 144.85 0.000375 -1.84 143.01 112. D(C 7,C 6,C 5,C 4) 21.39 0.000372 -1.83 19.55 113. D(H 20,C 6,C 5,H 19) 23.72 0.000105 -1.80 21.92 114. D(H 20,C 6,C 5,H 18) -92.49 0.000244 -1.88 -94.37 115. D(H 20,C 6,C 5,C 4) 144.05 0.000241 -1.87 142.18 116. D(C 7,C 6,C 5,H 19) -98.95 0.000236 -1.76 -100.70 117. D(C 8,C 7,C 6,H 20) 40.08 0.000367 0.89 40.97 118. D(C 8,C 7,C 6,C 5) 163.07 0.000399 0.87 163.94 119. D(C 2,C 7,C 6,H 21) 160.79 -0.000168 1.11 161.90 120. D(C 2,C 7,C 6,H 20) -84.28 0.000047 0.94 -83.34 121. D(C 2,C 7,C 6,C 5) 38.71 0.000079 0.92 39.63 122. D(C 8,C 7,C 2,H 13) 54.93 -0.000336 0.76 55.69 123. D(C 8,C 7,C 2,C 3) 173.53 -0.000401 0.90 174.43 124. D(C 8,C 7,C 2,C 1) -60.69 -0.000542 0.85 -59.84 125. D(C 6,C 7,C 2,H 13) -179.98 -0.000260 0.64 -179.34 126. D(C 6,C 7,C 2,C 3) -61.38 -0.000325 0.79 -60.60 127. D(C 8,C 7,C 6,H 21) -74.85 0.000151 1.06 -73.79 128. D(C 6,C 7,C 2,C 1) 64.40 -0.000465 0.74 65.13 129. D(H 23,C 8,C 7,H 22) 39.48 -0.000139 -0.99 38.49 130. D(H 23,C 8,C 7,C 6) 157.91 0.000156 -1.09 156.82 131. D(H 23,C 8,C 7,C 2) -77.58 0.000015 -1.23 -78.81 132. D(C 9,C 8,C 7,H 22) 162.16 0.000226 -1.20 160.96 133. D(C 9,C 8,C 7,C 6) -79.41 0.000520 -1.29 -80.70 134. D(C 9,C 8,C 7,C 2) 45.09 0.000379 -1.43 43.66 135. D(H 25,C 9,C 8,H 23) -71.75 0.000238 1.16 -70.59 136. D(H 25,C 9,C 8,C 7) 165.02 -0.000071 1.33 166.35 137. D(C 0,C 9,C 8,H 24) -137.27 0.000220 0.68 -136.60 138. D(C 0,C 9,C 8,H 23) 108.49 0.000385 0.76 109.25 139. D(C 0,C 9,C 8,C 7) -14.74 0.000076 0.92 -13.81 140. D(H 25,C 9,C 0,H 10) -1.43 -0.000049 0.21 -1.22 141. D(H 25,C 9,C 0,C 1) 179.22 0.000321 -0.23 178.99 142. D(C 8,C 9,C 0,H 10) 178.33 -0.000200 0.62 178.95 143. D(C 8,C 9,C 0,C 1) -1.03 0.000171 0.18 -0.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.639 %) Internal coordinates : 0.000 s ( 1.278 %) B/P matrices and projection : 0.002 s (41.696 %) Hessian update/contruction : 0.000 s ( 8.382 %) Making the step : 0.002 s (32.153 %) Converting the step to Cartesian: 0.000 s ( 3.233 %) Storing new data : 0.000 s ( 0.542 %) Checking convergence : 0.000 s ( 0.774 %) Final printing : 0.001 s (11.305 %) Total time : 0.005 s Time for energy+gradient : 6.889 s Time for complete geometry iter : 7.416 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.294750 0.610946 -0.694093 C -0.948111 1.280218 -0.687019 C -0.094177 0.898007 0.538700 C 1.378653 1.384021 0.416353 C 2.364248 0.244479 0.094866 C 1.767897 -0.734355 -0.922893 C 0.482242 -1.407061 -0.382134 C -0.162070 -0.624870 0.785837 C -1.611389 -1.072931 1.042533 C -2.595672 -0.443437 0.091403 H -3.061872 1.009490 -1.380255 H -0.403328 1.037294 -1.629692 H -1.072836 2.385907 -0.717607 H -0.562382 1.392307 1.417881 H 1.695746 1.897598 1.347708 H 1.438141 2.154763 -0.383199 H 3.319745 0.665836 -0.281607 H 2.626094 -0.306925 1.024516 H 2.516110 -1.502171 -1.208974 H 1.544876 -0.173564 -1.856887 H -0.259516 -1.526316 -1.199917 H 0.705703 -2.434466 -0.024277 H 0.427350 -0.839416 1.703563 H -1.909938 -0.835947 2.090424 H -1.681095 -2.182117 0.974391 H -3.609670 -0.877290 0.049870 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.336448 1.154520 -1.311646 1 C 6.0000 0 12.011 -1.791670 2.419262 -1.298278 2 C 6.0000 0 12.011 -0.177968 1.696988 1.017995 3 C 6.0000 0 12.011 2.605277 2.615420 0.786793 4 C 6.0000 0 12.011 4.467781 0.461999 0.179271 5 C 6.0000 0 12.011 3.340841 -1.387730 -1.744015 6 C 6.0000 0 12.011 0.911305 -2.658960 -0.722128 7 C 6.0000 0 12.011 -0.306267 -1.180833 1.485016 8 C 6.0000 0 12.011 -3.045083 -2.027546 1.970102 9 C 6.0000 0 12.011 -4.905109 -0.837975 0.172726 10 H 1.0000 0 1.008 -5.786099 1.907661 -2.608303 11 H 1.0000 0 1.008 -0.762180 1.960202 -3.079672 12 H 1.0000 0 1.008 -2.027366 4.508711 -1.356080 13 H 1.0000 0 1.008 -1.062748 2.631078 2.679406 14 H 1.0000 0 1.008 3.204495 3.585941 2.546799 15 H 1.0000 0 1.008 2.717693 4.071911 -0.724140 16 H 1.0000 0 1.008 6.273410 1.258248 -0.532160 17 H 1.0000 0 1.008 4.962598 -0.580004 1.936054 18 H 1.0000 0 1.008 4.754758 -2.838692 -2.284630 19 H 1.0000 0 1.008 2.919392 -0.327989 -3.509009 20 H 1.0000 0 1.008 -0.490414 -2.884319 -2.267515 21 H 1.0000 0 1.008 1.333585 -4.600473 -0.045877 22 H 1.0000 0 1.008 0.807574 -1.586266 3.219268 23 H 1.0000 0 1.008 -3.609260 -1.579711 3.950329 24 H 1.0000 0 1.008 -3.176810 -4.123604 1.841331 25 H 1.0000 0 1.008 -6.821288 -1.657838 0.094240 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503799040390 0.00000000 0.00000000 C 2 1 0 1.541971175608 112.91346339 0.00000000 C 3 2 1 1.555765582484 112.60190666 169.75099057 C 4 3 2 1.540553647177 113.01641989 254.88990829 C 5 4 3 1.532835578785 111.22375845 40.01156636 C 6 5 4 1.548503425070 111.62662569 298.69896295 C 3 2 1 1.544293058714 110.32211608 44.81724051 C 8 3 2 1.538563375611 110.81155609 300.14887084 C 1 2 3 1.348807431457 123.02143119 344.80516637 H 1 2 3 1.103690230255 117.68611378 164.96520578 H 2 1 3 1.115541391972 109.65937512 123.46275315 H 2 1 3 1.113121844396 109.97523606 237.65789596 H 3 2 1 1.111983299901 106.56620982 288.93644910 H 4 3 2 1.109833674733 110.42908655 131.78272598 H 4 3 2 1.112144144450 108.88514401 16.38342544 H 5 4 3 1.110067303712 109.91856720 162.86285137 H 5 4 3 1.112141092666 110.05568268 278.76971952 H 6 5 4 1.109597349568 110.53188539 175.35290256 H 6 5 4 1.112012243747 108.28047349 60.22010451 H 7 6 5 1.110493719377 110.12433733 142.29749087 H 7 6 5 1.110655799198 110.32424573 258.72153128 H 8 3 2 1.111605583316 107.40583569 182.65172432 H 9 8 3 1.115064565881 110.31061670 281.23152828 H 9 8 3 1.113461277745 109.80768478 166.43240233 H 10 1 2 1.103696372343 119.36299321 178.94284716 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841768346790 0.00000000 0.00000000 C 2 1 0 2.913903228299 112.91346339 0.00000000 C 3 2 1 2.939970879474 112.60190666 169.75099057 C 4 3 2 2.911224487779 113.01641989 254.88990829 C 5 4 3 2.896639452235 111.22375845 40.01156636 C 6 5 4 2.926247390821 111.62662569 298.69896295 C 3 2 1 2.918290951485 110.32211608 44.81724051 C 8 3 2 2.907463419586 110.81155609 300.14887084 C 1 2 3 2.548876652852 123.02143119 344.80516637 H 1 2 3 2.085672271867 117.68611378 164.96520578 H 2 1 3 2.108067721880 109.65937512 123.46275315 H 2 1 3 2.103495439594 109.97523606 237.65789596 H 3 2 1 2.101343902307 106.56620982 288.93644910 H 4 3 2 2.097281699449 110.42908655 131.78272598 H 4 3 2 2.101647854455 108.88514401 16.38342544 H 5 4 3 2.097723194236 109.91856720 162.86285137 H 5 4 3 2.101642087419 110.05568268 278.76971952 H 6 5 4 2.096835109609 110.53188539 175.35290256 H 6 5 4 2.101398598250 108.28047349 60.22010451 H 7 6 5 2.098529003062 110.12433733 142.29749087 H 7 6 5 2.098835289535 110.32424573 258.72153128 H 8 3 2 2.100630121405 107.40583569 182.65172432 H 9 8 3 2.107166651155 110.31061670 281.23152828 H 9 8 3 2.104136875664 109.80768478 166.43240233 H 10 1 2 2.085683878731 119.36299321 178.94284716 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5581 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14065 la=0 lb=0: 1869 shell pairs la=1 lb=0: 2105 shell pairs la=1 lb=1: 620 shell pairs la=2 lb=0: 592 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.77 MB left = 4085.23 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.958149578381 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.395e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110201 Total number of batches ... 1736 Average number of points per batch ... 63 Average number of grid points per atom ... 4238 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8674434346274893 0.00e+00 3.36e-04 2.44e-03 7.45e-03 0.700 0.2 2 -389.8676855367425560 -2.42e-04 3.07e-04 2.23e-03 5.77e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8678727703564846 -1.87e-04 2.39e-04 1.68e-03 4.18e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -389.8680058896571836 -1.33e-04 5.92e-04 4.05e-03 2.97e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -389.8683177703459251 -3.12e-04 4.46e-05 2.26e-04 1.03e-04 0.2 6 -389.8683180410730529 -2.71e-07 8.40e-06 7.18e-05 7.48e-06 0.2 7 -389.8683180312756349 9.80e-09 4.78e-06 3.88e-05 1.90e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86831804618919 Eh -10608.85628 eV Components: Nuclear Repulsion : 559.95814957838115 Eh 15237.23590 eV Electronic Energy : -949.82646762457034 Eh -25846.09217 eV One Electron Energy: -1635.65638540422606 Eh -44508.47301 eV Two Electron Energy: 685.82991777965572 Eh 18662.38084 eV Virial components: Potential Energy : -774.83319696580224 Eh -21084.28319 eV Kinetic Energy : 384.96487891961311 Eh 10475.42692 eV Virial Ratio : 2.01273736747190 DFT components: N(Alpha) : 38.000052437249 electrons N(Beta) : 38.000052437249 electrons N(Total) : 76.000104874498 electrons E(X) : -57.068583433329 Eh E(C) : -2.518021764573 Eh E(XC) : -59.586605197901 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7974e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8768e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7755e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9711e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9012e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5576e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028673279 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.896991325190 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000570726 0.000231584 -0.000255910 2 C : -0.000278931 0.000491982 -0.000273362 3 C : -0.000007140 0.000328347 0.000188198 4 C : 0.000386061 0.000460096 0.000157410 5 C : 0.000577936 0.000052586 0.000046466 6 C : 0.000474544 -0.000269188 -0.000323257 7 C : 0.000212358 -0.000561677 -0.000161341 8 C : -0.000041744 -0.000234642 0.000283109 9 C : -0.000359304 -0.000344640 0.000353174 10 C : -0.000600907 -0.000121118 0.000024206 11 H : -0.000117617 0.000047667 -0.000077406 12 H : -0.000083935 0.000121129 -0.000121856 13 H : -0.000075341 0.000156513 -0.000063707 14 H : -0.000015836 0.000122190 0.000096818 15 H : 0.000099988 0.000124444 0.000083323 16 H : 0.000092406 0.000135249 0.000011311 17 H : 0.000135563 0.000027830 -0.000009811 18 H : 0.000146540 0.000006868 0.000026235 19 H : 0.000101253 -0.000077998 -0.000074098 20 H : 0.000135371 -0.000062883 -0.000119254 21 H : 0.000039901 -0.000154279 -0.000085641 22 H : 0.000057369 -0.000177900 -0.000027349 23 H : 0.000011837 -0.000080396 0.000129897 24 H : -0.000095440 -0.000071206 0.000126077 25 H : -0.000085442 -0.000113539 0.000072163 26 H : -0.000138764 -0.000037020 -0.000005396 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 ... 0.0019561319 RMS gradient ... 0.0002214883 MAX gradient ... 0.0006009067 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000382735 0.000397871 0.000132162 2 C : -0.000557809 -0.000414269 -0.000614111 3 C : -0.000189061 -0.000766712 0.000245144 4 C : 0.000279818 0.000054498 0.000099227 5 C : -0.000240307 -0.000181311 0.000041572 6 C : -0.000243439 -0.000113039 0.000304081 7 C : 0.000071536 -0.000098824 -0.000412397 8 C : -0.000006381 0.000523826 -0.000100825 9 C : -0.000067126 0.000234397 0.000049531 10 C : -0.000119242 0.000073750 -0.000101275 11 H : -0.000104946 -0.000170200 -0.000016730 12 H : 0.000126098 0.000049478 0.000144312 13 H : 0.000132449 0.000100628 0.000091159 14 H : -0.000032693 -0.000178798 0.000007435 15 H : 0.000111069 0.000428157 -0.000305925 16 H : 0.000060328 0.000104795 0.000018176 17 H : 0.000050620 -0.000016801 0.000052914 18 H : 0.000164327 0.000042644 0.000011766 19 H : 0.000002714 0.000056475 -0.000161751 20 H : 0.000183879 0.000135484 0.000097455 21 H : 0.000002296 0.000010342 0.000055055 22 H : -0.000078951 0.000131804 0.000243966 23 H : 0.000148218 -0.000043632 -0.000031209 24 H : -0.000053171 -0.000354513 0.000015856 25 H : 0.000002716 -0.000032933 0.000032047 26 H : -0.000025678 0.000026884 0.000102366 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0005892785 0.0000531843 0.0003552236 Norm of the Cartesian gradient ... 0.0018993071 RMS gradient ... 0.0002150542 MAX gradient ... 0.0007667118 ------- TIMINGS ------- Total SCF gradient time .... 1.398 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.073 sec ( 5.2%) RI-J Coulomb gradient .... 0.270 sec ( 19.3%) XC gradient .... 1.011 sec ( 72.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.896991325 Eh Current gradient norm .... 0.001899307 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997526286 Lowest eigenvalues of augmented Hessian: -0.000034407 0.002424437 0.003607884 0.008895163 0.014807159 Length of the computed step .... 0.070468766 The final length of the internal step .... 0.070468766 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058928943 Transforming coordinates: Iter 0: RMS(Cart)= 0.0132930580 RMS(Int)= 0.0058819242 done Storing new coordinates .... done The predicted energy change is .... -0.000017289 Previously predicted energy change .... -0.000083958 Actually observed energy change .... -0.000072779 Ratio of predicted to observed change .... 0.866854346 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000727790 0.0000050000 NO RMS gradient 0.0001265009 0.0001000000 NO MAX gradient 0.0005520951 0.0003000000 NO RMS step 0.0058928943 0.0020000000 NO MAX step 0.0141299467 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.19 Max(Dihed) 0.81 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5038 -0.000282 0.0003 1.5041 2. B(C 2,C 1) 1.5420 0.000240 -0.0001 1.5419 3. B(C 3,C 2) 1.5558 0.000552 -0.0010 1.5548 4. B(C 4,C 3) 1.5406 0.000027 0.0003 1.5409 5. B(C 5,C 4) 1.5328 -0.000086 -0.0002 1.5327 6. B(C 6,C 5) 1.5485 -0.000090 -0.0003 1.5482 7. B(C 7,C 2) 1.5443 -0.000420 0.0010 1.5453 8. B(C 7,C 6) 1.5463 -0.000083 0.0003 1.5466 9. B(C 8,C 7) 1.5386 0.000177 -0.0005 1.5381 10. B(C 9,C 8) 1.5066 0.000063 -0.0000 1.5065 11. B(C 9,C 0) 1.3488 -0.000002 -0.0002 1.3486 12. B(H 10,C 0) 1.1037 0.000022 -0.0000 1.1037 13. B(H 11,C 1) 1.1155 -0.000076 0.0001 1.1157 14. B(H 12,C 1) 1.1131 0.000087 -0.0001 1.1131 15. B(H 13,C 2) 1.1120 -0.000058 0.0001 1.1121 16. B(H 14,C 3) 1.1098 -0.000023 0.0000 1.1099 17. B(H 15,C 3) 1.1121 0.000056 -0.0000 1.1121 18. B(H 16,C 4) 1.1101 0.000018 -0.0001 1.1100 19. B(H 17,C 4) 1.1121 0.000030 -0.0000 1.1121 20. B(H 18,C 5) 1.1096 0.000004 -0.0000 1.1096 21. B(H 19,C 5) 1.1120 -0.000047 0.0000 1.1120 22. B(H 20,C 6) 1.1105 -0.000037 0.0001 1.1106 23. B(H 21,C 6) 1.1107 -0.000062 0.0001 1.1107 24. B(H 22,C 7) 1.1116 0.000059 -0.0001 1.1115 25. B(H 23,C 8) 1.1151 -0.000051 0.0001 1.1151 26. B(H 24,C 8) 1.1135 0.000033 -0.0001 1.1134 27. B(H 25,C 9) 1.1037 0.000008 -0.0001 1.1036 28. A(C 1,C 0,H 10) 117.69 0.000170 -0.10 117.58 29. A(C 9,C 0,H 10) 119.29 -0.000192 0.04 119.33 30. A(C 1,C 0,C 9) 123.02 0.000021 0.06 123.08 31. A(H 11,C 1,H 12) 104.35 0.000038 -0.05 104.30 32. A(C 2,C 1,H 12) 109.28 -0.000194 0.07 109.34 33. A(C 2,C 1,H 11) 110.32 -0.000137 0.08 110.40 34. A(C 0,C 1,H 11) 109.66 0.000241 -0.09 109.57 35. A(C 0,C 1,C 2) 112.91 0.000006 0.05 112.97 36. A(C 0,C 1,H 12) 109.98 0.000047 -0.07 109.90 37. A(C 7,C 2,H 13) 107.06 -0.000109 -0.01 107.05 38. A(C 1,C 2,H 13) 106.57 0.000034 0.01 106.57 39. A(C 3,C 2,H 13) 108.78 0.000043 -0.09 108.69 40. A(C 1,C 2,C 7) 110.32 -0.000040 0.02 110.34 41. A(C 1,C 2,C 3) 112.60 -0.000136 0.09 112.70 42. A(C 3,C 2,C 7) 111.24 0.000203 -0.04 111.20 43. A(H 14,C 3,H 15) 105.51 -0.000173 0.06 105.56 44. A(C 4,C 3,H 15) 109.17 0.000024 0.03 109.21 45. A(C 2,C 3,H 14) 110.43 0.000247 -0.17 110.26 46. A(C 2,C 3,C 4) 113.02 -0.000226 0.19 113.21 47. A(C 4,C 3,H 14) 109.55 0.000038 -0.10 109.45 48. A(C 2,C 3,H 15) 108.89 0.000092 -0.03 108.86 49. A(C 5,C 4,H 16) 110.61 -0.000006 0.01 110.63 50. A(C 3,C 4,H 16) 109.92 0.000000 -0.04 109.88 51. A(C 3,C 4,C 5) 111.22 -0.000108 0.10 111.32 52. A(H 16,C 4,H 17) 105.61 -0.000126 0.06 105.67 53. A(C 5,C 4,H 17) 109.27 0.000165 -0.08 109.19 54. A(C 3,C 4,H 17) 110.06 0.000077 -0.04 110.02 55. A(C 4,C 5,C 6) 111.63 0.000255 -0.03 111.60 56. A(H 18,C 5,H 19) 105.52 -0.000108 0.05 105.57 57. A(C 6,C 5,H 19) 110.24 0.000222 0.00 110.24 58. A(C 4,C 5,H 19) 108.28 -0.000307 0.07 108.35 59. A(C 6,C 5,H 18) 110.44 -0.000042 -0.07 110.37 60. A(C 4,C 5,H 18) 110.53 -0.000044 -0.02 110.51 61. A(H 20,C 6,H 21) 105.80 0.000197 0.01 105.81 62. A(C 5,C 6,H 21) 110.32 0.000171 -0.10 110.22 63. A(C 7,C 6,H 20) 109.40 -0.000022 -0.04 109.37 64. A(C 5,C 6,H 20) 110.12 0.000128 -0.06 110.07 65. A(C 7,C 6,H 21) 107.96 -0.000384 0.05 108.01 66. A(C 5,C 6,C 7) 112.95 -0.000081 0.14 113.09 67. A(C 8,C 7,H 22) 107.79 0.000167 0.03 107.82 68. A(C 6,C 7,H 22) 107.76 -0.000138 0.06 107.82 69. A(C 2,C 7,H 22) 107.41 -0.000016 -0.02 107.38 70. A(C 6,C 7,C 8) 111.79 -0.000035 -0.08 111.71 71. A(C 2,C 7,C 8) 110.81 0.000064 -0.04 110.77 72. A(C 2,C 7,C 6) 111.08 -0.000040 0.07 111.15 73. A(H 23,C 8,H 24) 104.62 -0.000122 0.08 104.71 74. A(C 7,C 8,C 9) 112.86 -0.000090 -0.07 112.79 75. A(C 9,C 8,H 24) 109.68 0.000005 0.03 109.71 76. A(C 7,C 8,H 24) 109.81 0.000038 0.04 109.85 77. A(C 9,C 8,H 23) 109.24 0.000089 -0.01 109.24 78. A(C 7,C 8,H 23) 110.31 0.000078 -0.06 110.25 79. A(C 0,C 9,C 8) 123.27 0.000004 -0.06 123.20 80. A(C 8,C 9,H 25) 117.37 -0.000043 0.07 117.44 81. A(C 0,C 9,H 25) 119.36 0.000039 -0.00 119.36 82. D(C 2,C 1,C 0,H 10) 164.97 0.000021 0.46 165.43 83. D(H 11,C 1,C 0,H 10) -71.57 0.000027 0.53 -71.05 84. D(H 11,C 1,C 0,C 9) 108.27 -0.000075 0.61 108.88 85. D(C 2,C 1,C 0,C 9) -15.19 -0.000081 0.55 -14.65 86. D(H 12,C 1,C 0,C 9) -137.54 0.000131 0.48 -137.06 87. D(C 7,C 2,C 1,H 12) 167.55 0.000032 -0.55 167.00 88. D(C 3,C 2,C 1,C 0) 169.75 0.000243 -0.51 169.24 89. D(C 3,C 2,C 1,H 11) 46.66 0.000027 -0.48 46.18 90. D(C 7,C 2,C 1,H 11) -78.28 -0.000107 -0.51 -78.79 91. D(C 3,C 2,C 1,H 12) -67.52 0.000166 -0.51 -68.03 92. D(C 7,C 2,C 1,C 0) 44.82 0.000109 -0.55 44.27 93. D(H 14,C 3,C 2,C 1) 131.78 -0.000169 0.74 132.53 94. D(C 4,C 3,C 2,C 7) 19.32 -0.000098 0.70 20.02 95. D(C 4,C 3,C 2,C 1) -105.11 -0.000098 0.64 -104.47 96. D(C 4,C 3,C 2,H 13) 137.00 -0.000086 0.62 137.62 97. D(H 14,C 3,C 2,H 13) 13.89 -0.000157 0.73 14.62 98. D(H 14,C 3,C 2,C 7) -103.79 -0.000169 0.81 -102.98 99. D(H 16,C 4,C 3,H 14) -73.54 0.000132 -0.70 -74.24 100. D(C 5,C 4,C 3,H 15) -81.32 0.000041 -0.70 -82.02 101. D(H 16,C 4,C 3,C 2) 162.86 -0.000057 -0.55 162.31 102. D(C 5,C 4,C 3,H 14) 163.60 0.000213 -0.73 162.87 103. D(C 5,C 4,C 3,C 2) 40.01 0.000024 -0.58 39.43 104. D(H 16,C 4,C 3,H 15) 41.53 -0.000040 -0.67 40.86 105. D(H 18,C 5,C 4,H 17) -62.95 0.000009 -0.02 -62.97 106. D(H 18,C 5,C 4,H 16) 52.90 -0.000050 0.01 52.92 107. D(H 18,C 5,C 4,C 3) 175.35 -0.000129 0.02 175.38 108. D(C 6,C 5,C 4,H 17) 60.40 0.000103 -0.14 60.26 109. D(C 6,C 5,C 4,H 16) 176.25 0.000045 -0.10 176.15 110. D(C 6,C 5,C 4,C 3) -61.30 -0.000034 -0.09 -61.39 111. D(C 7,C 6,C 5,H 18) 143.05 0.000072 0.52 143.57 112. D(C 7,C 6,C 5,C 4) 19.65 -0.000022 0.61 20.26 113. D(H 20,C 6,C 5,H 19) 21.92 0.000056 0.55 22.47 114. D(H 20,C 6,C 5,H 18) -94.31 0.000081 0.53 -93.77 115. D(H 20,C 6,C 5,C 4) 142.30 -0.000012 0.62 142.92 116. D(C 7,C 6,C 5,H 19) -100.73 0.000047 0.53 -100.20 117. D(C 8,C 7,C 6,H 20) 41.00 0.000010 -0.53 40.47 118. D(C 8,C 7,C 6,C 5) 164.05 0.000103 -0.53 163.52 119. D(C 2,C 7,C 6,H 21) 161.97 -0.000032 -0.49 161.48 120. D(C 2,C 7,C 6,H 20) -83.34 -0.000017 -0.47 -83.81 121. D(C 2,C 7,C 6,C 5) 39.71 0.000076 -0.46 39.24 122. D(C 8,C 7,C 2,H 13) 55.72 -0.000072 0.04 55.77 123. D(C 8,C 7,C 2,C 3) 174.44 0.000027 -0.09 174.35 124. D(C 8,C 7,C 2,C 1) -59.85 -0.000031 0.02 -59.84 125. D(C 6,C 7,C 2,H 13) -179.38 -0.000100 -0.05 -179.43 126. D(C 6,C 7,C 2,C 3) -60.66 -0.000001 -0.19 -60.85 127. D(C 8,C 7,C 6,H 21) -73.69 -0.000005 -0.56 -74.24 128. D(C 6,C 7,C 2,C 1) 65.05 -0.000059 -0.08 64.96 129. D(H 23,C 8,C 7,H 22) 38.49 -0.000013 0.59 39.08 130. D(H 23,C 8,C 7,C 6) 156.74 -0.000098 0.64 157.38 131. D(H 23,C 8,C 7,C 2) -78.77 -0.000129 0.63 -78.14 132. D(C 9,C 8,C 7,H 22) 161.00 0.000096 0.48 161.48 133. D(C 9,C 8,C 7,C 6) -80.76 0.000012 0.53 -80.23 134. D(C 9,C 8,C 7,C 2) 43.74 -0.000019 0.52 44.26 135. D(H 25,C 9,C 8,H 23) -70.59 0.000164 -0.67 -71.27 136. D(H 25,C 9,C 8,C 7) 166.31 0.000060 -0.54 165.77 137. D(C 0,C 9,C 8,H 24) -136.63 0.000098 -0.58 -137.21 138. D(C 0,C 9,C 8,H 23) 109.24 0.000192 -0.69 108.54 139. D(C 0,C 9,C 8,C 7) -13.86 0.000088 -0.56 -14.42 140. D(H 25,C 9,C 0,H 10) -1.22 -0.000032 0.08 -1.14 141. D(H 25,C 9,C 0,C 1) 178.94 0.000072 -0.01 178.93 142. D(C 8,C 9,C 0,H 10) 178.95 -0.000060 0.09 179.05 143. D(C 8,C 9,C 0,C 1) -0.88 0.000044 0.01 -0.88 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.309 %) Internal coordinates : 0.000 s ( 0.390 %) B/P matrices and projection : 0.002 s (26.090 %) Hessian update/contruction : 0.000 s ( 5.772 %) Making the step : 0.004 s (53.512 %) Converting the step to Cartesian: 0.000 s ( 5.786 %) Storing new data : 0.000 s ( 0.471 %) Checking convergence : 0.000 s ( 0.592 %) Final printing : 0.001 s ( 7.051 %) Total time : 0.007 s Time for energy+gradient : 6.214 s Time for complete geometry iter : 6.773 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.288595 0.605071 -0.701496 C -0.945522 1.282054 -0.685658 C -0.093206 0.899564 0.540985 C 1.380035 1.381853 0.422326 C 2.363772 0.243739 0.088347 C 1.760279 -0.732168 -0.927951 C 0.480862 -1.408159 -0.377167 C -0.162491 -0.623724 0.790090 C -1.612138 -1.069427 1.045843 C -2.591650 -0.448350 0.084309 H -3.051356 0.999298 -1.394973 H -0.397654 1.046772 -1.628610 H -1.077534 2.386932 -0.712643 H -0.561262 1.395597 1.419411 H 1.697981 1.882664 1.360354 H 1.440900 2.162054 -0.367828 H 3.316027 0.667254 -0.293724 H 2.631867 -0.311633 1.013807 H 2.506663 -1.498690 -1.222102 H 1.527877 -0.169378 -1.858471 H -0.263897 -1.535173 -1.191201 H 0.712317 -2.432830 -0.016299 H 0.426054 -0.837160 1.708562 H -1.913986 -0.820124 2.090000 H -1.682144 -2.179128 0.988682 H -3.603200 -0.886905 0.034898 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.324817 1.143418 -1.325636 1 C 6.0000 0 12.011 -1.786778 2.422730 -1.295705 2 C 6.0000 0 12.011 -0.176135 1.699929 1.022313 3 C 6.0000 0 12.011 2.607889 2.611323 0.798081 4 C 6.0000 0 12.011 4.466881 0.460600 0.166951 5 C 6.0000 0 12.011 3.326445 -1.383597 -1.753573 6 C 6.0000 0 12.011 0.908697 -2.661034 -0.712743 7 C 6.0000 0 12.011 -0.307063 -1.178668 1.493053 8 C 6.0000 0 12.011 -3.046500 -2.020925 1.976358 9 C 6.0000 0 12.011 -4.897509 -0.847260 0.159321 10 H 1.0000 0 1.008 -5.766226 1.888400 -2.636117 11 H 1.0000 0 1.008 -0.751457 1.978112 -3.077627 12 H 1.0000 0 1.008 -2.036243 4.510648 -1.346699 13 H 1.0000 0 1.008 -1.060632 2.637297 2.682298 14 H 1.0000 0 1.008 3.208719 3.557720 2.570696 15 H 1.0000 0 1.008 2.722906 4.085691 -0.695095 16 H 1.0000 0 1.008 6.266382 1.260928 -0.555058 17 H 1.0000 0 1.008 4.973508 -0.588900 1.915818 18 H 1.0000 0 1.008 4.736907 -2.832114 -2.309438 19 H 1.0000 0 1.008 2.887269 -0.320079 -3.512002 20 H 1.0000 0 1.008 -0.498693 -2.901057 -2.251044 21 H 1.0000 0 1.008 1.346085 -4.597383 -0.030800 22 H 1.0000 0 1.008 0.805125 -1.582003 3.228714 23 H 1.0000 0 1.008 -3.616910 -1.549810 3.949528 24 H 1.0000 0 1.008 -3.178791 -4.117955 1.868338 25 H 1.0000 0 1.008 -6.809060 -1.676008 0.065947 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504127634049 0.00000000 0.00000000 C 2 1 0 1.541879710256 112.97406994 0.00000000 C 3 2 1 1.554710299132 112.71451416 169.20175198 C 4 3 2 1.540968218033 113.10171385 255.51870294 C 5 4 3 1.532794268846 111.25947651 39.41456158 C 6 5 4 1.548300857739 111.55897592 298.63721678 C 3 2 1 1.545076053101 110.36771530 44.28117162 C 8 3 2 1.538030652579 110.77974388 300.15599180 C 1 2 3 1.348713760455 123.09611852 345.33782582 H 1 2 3 1.103688982335 117.57775344 165.42099644 H 2 1 3 1.115650431056 109.55269968 123.53206688 H 2 1 3 1.113064313659 109.91439732 237.58342694 H 3 2 1 1.112096341075 106.56445307 288.36344258 H 4 3 2 1.109863658571 110.29995222 132.53112590 H 4 3 2 1.112098660364 108.88806278 17.13588323 H 5 4 3 1.110014631759 109.90513487 162.31042597 H 5 4 3 1.112110386355 110.02123176 278.27109374 H 6 5 4 1.109581299936 110.53391978 175.39509027 H 6 5 4 1.112029959712 108.35325854 60.16864559 H 7 6 5 1.110607803685 110.07939940 142.89615327 H 7 6 5 1.110743009020 110.25216057 259.25369795 H 8 3 2 1.111544157962 107.38473489 182.65452241 H 9 8 3 1.115135816196 110.24555148 281.84649319 H 9 8 3 1.113374603000 109.84997470 166.95883895 H 10 1 2 1.103631954692 119.35621581 178.93888273 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842389298816 0.00000000 0.00000000 C 2 1 0 2.913730383835 112.97406994 0.00000000 C 3 2 1 2.937976682946 112.71451416 169.20175198 C 4 3 2 2.912007913160 113.10171385 255.51870294 C 5 4 3 2.896561387764 111.25947651 39.41456158 C 6 5 4 2.925864594043 111.55897592 298.63721678 C 3 2 1 2.919770596441 110.36771530 44.28117162 C 8 3 2 2.906456718951 110.77974388 300.15599180 C 1 2 3 2.548699640311 123.09611852 345.33782582 H 1 2 3 2.085669913639 117.57775344 165.42099644 H 2 1 3 2.108273775888 109.55269968 123.53206688 H 2 1 3 2.103386722257 109.91439732 237.58342694 H 3 2 1 2.101557519168 106.56445307 288.36344258 H 4 3 2 2.097338360692 110.29995222 132.53112590 H 4 3 2 2.101561901988 108.88806278 17.13588323 H 5 4 3 2.097623658670 109.90513487 162.31042597 H 5 4 3 2.101584060901 110.02123176 278.27109374 H 6 5 4 2.096804780200 110.53391978 175.39509027 H 6 5 4 2.101432076572 108.35325854 60.16864559 H 7 6 5 2.098744591161 110.07939940 142.89615327 H 7 6 5 2.099000092216 110.25216057 259.25369795 H 8 3 2 2.100514044308 107.38473489 182.65452241 H 9 8 3 2.107301294737 110.24555148 281.84649319 H 9 8 3 2.103973084133 109.84997470 166.95883895 H 10 1 2 2.085562147012 119.35621581 178.93888273 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5581 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14073 la=0 lb=0: 1869 shell pairs la=1 lb=0: 2105 shell pairs la=1 lb=1: 620 shell pairs la=2 lb=0: 592 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.77 MB left = 4085.23 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.062769377037 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.396e-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 ... 0.007 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 ... 110198 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4238 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8681575840765845 0.00e+00 1.46e-04 9.69e-04 3.87e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -389.8682055965396103 -4.80e-05 4.42e-04 2.96e-03 3.00e-03 0.2 *** Restarting incremental Fock matrix formation *** 3 -389.8683291880616935 -1.24e-04 9.71e-05 5.10e-04 1.61e-04 0.2 4 -389.8683307978951689 -1.61e-06 1.74e-05 1.67e-04 4.65e-05 0.2 5 -389.8683307144198125 8.35e-08 1.18e-05 1.32e-04 1.28e-04 0.2 6 -389.8683308209865572 -1.07e-07 6.46e-06 4.96e-05 1.50e-05 0.2 7 -389.8683308135921379 7.39e-09 3.77e-06 3.54e-05 1.23e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86833082669853 Eh -10608.85663 eV Components: Nuclear Repulsion : 560.06276937703660 Eh 15240.08275 eV Electronic Energy : -949.93110020373513 Eh -25848.93937 eV One Electron Energy: -1635.86656023653313 Eh -44514.19216 eV Two Electron Energy: 685.93546003279801 Eh 18665.25279 eV Virial components: Potential Energy : -774.83337611080492 Eh -21084.28807 eV Kinetic Energy : 384.96504528410634 Eh 10475.43144 eV Virial Ratio : 2.01273696301173 DFT components: N(Alpha) : 38.000068629042 electrons N(Beta) : 38.000068629042 electrons N(Total) : 76.000137258084 electrons E(X) : -57.068706256716 Eh E(C) : -2.518047213657 Eh E(XC) : -59.586753470373 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.3944e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5405e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7697e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9953e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2295e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6673e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028686002 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.897016829022 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000571594 0.000230485 -0.000258440 2 C : -0.000278752 0.000493286 -0.000272997 3 C : -0.000006897 0.000328912 0.000189392 4 C : 0.000387057 0.000459464 0.000159820 5 C : 0.000578769 0.000052076 0.000044243 6 C : 0.000474589 -0.000269348 -0.000325717 7 C : 0.000212489 -0.000562357 -0.000159190 8 C : -0.000042063 -0.000234047 0.000284694 9 C : -0.000360187 -0.000343303 0.000354450 10 C : -0.000601366 -0.000122728 0.000022085 11 H : -0.000117662 0.000047453 -0.000078302 12 H : -0.000083627 0.000121821 -0.000121819 13 H : -0.000075575 0.000156798 -0.000063523 14 H : -0.000015534 0.000122568 0.000097174 15 H : 0.000100257 0.000123924 0.000083862 16 H : 0.000092486 0.000135306 0.000012048 17 H : 0.000135772 0.000027818 -0.000010435 18 H : 0.000146565 0.000006615 0.000025436 19 H : 0.000101069 -0.000078034 -0.000074794 20 H : 0.000135582 -0.000062903 -0.000119945 21 H : 0.000039462 -0.000154364 -0.000084543 22 H : 0.000057817 -0.000177996 -0.000026816 23 H : 0.000011680 -0.000080237 0.000130545 24 H : -0.000095777 -0.000070618 0.000126082 25 H : -0.000085540 -0.000113177 0.000072785 26 H : -0.000139020 -0.000037415 -0.000006096 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 ... 0.0019587411 RMS gradient ... 0.0002217838 MAX gradient ... 0.0006013655 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000315865 0.000079865 0.000101682 2 C : -0.000435226 -0.000093209 -0.000304357 3 C : -0.000004416 -0.000240800 0.000020549 4 C : 0.000047759 -0.000194178 0.000087565 5 C : -0.000024618 -0.000181737 0.000106384 6 C : -0.000198999 -0.000110166 0.000188050 7 C : 0.000034820 -0.000039969 -0.000197428 8 C : -0.000000902 0.000196001 0.000099631 9 C : 0.000037637 0.000238558 -0.000035272 10 C : -0.000102578 0.000000481 -0.000127100 11 H : -0.000049598 -0.000091892 -0.000002406 12 H : 0.000071101 0.000070803 0.000012653 13 H : 0.000067590 0.000033671 0.000020211 14 H : 0.000005090 -0.000068791 0.000062854 15 H : 0.000012507 0.000323060 -0.000194523 16 H : 0.000014441 0.000044324 -0.000011027 17 H : 0.000009399 0.000013813 -0.000009369 18 H : 0.000071641 0.000027832 0.000008900 19 H : -0.000019643 0.000019714 -0.000100775 20 H : 0.000100121 0.000143621 0.000070392 21 H : -0.000026131 -0.000016367 -0.000021202 22 H : 0.000006800 0.000080637 0.000162040 23 H : 0.000092858 -0.000041589 -0.000051615 24 H : -0.000016513 -0.000209540 0.000035246 25 H : 0.000000562 -0.000028047 0.000002394 26 H : -0.000009567 0.000043903 0.000076523 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0006723667 0.0000973351 0.0003498321 Norm of the Cartesian gradient ... 0.0010754335 RMS gradient ... 0.0001217689 MAX gradient ... 0.0004352255 ------- TIMINGS ------- Total SCF gradient time .... 1.592 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.079 sec ( 4.9%) RI-J Coulomb gradient .... 0.276 sec ( 17.3%) XC gradient .... 1.194 sec ( 75.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.897016829 Eh Current gradient norm .... 0.001075433 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 .... 0.996077690 Lowest eigenvalues of augmented Hessian: -0.000026797 0.001879907 0.003891849 0.007140177 0.013974349 Length of the computed step .... 0.088831391 The final length of the internal step .... 0.088831391 Converting the step to Cartesian space: Initial RMS(Int)= 0.0074284541 Transforming coordinates: Iter 0: RMS(Cart)= 0.0160897318 RMS(Int)= 0.0074295707 done Storing new coordinates .... done The predicted energy change is .... -0.000013504 Previously predicted energy change .... -0.000017289 Actually observed energy change .... -0.000025504 Ratio of predicted to observed change .... 1.475147374 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000255038 0.0000050000 NO RMS gradient 0.0000708449 0.0001000000 YES MAX gradient 0.0002152760 0.0003000000 YES RMS step 0.0074284541 0.0020000000 NO MAX step 0.0244041788 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.18 Max(Dihed) 1.40 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) 1.5041 -0.000187 0.0005 1.5046 2. B(C 2,C 1) 1.5419 0.000215 -0.0008 1.5411 3. B(C 3,C 2) 1.5547 0.000127 -0.0010 1.5537 4. B(C 4,C 3) 1.5410 0.000051 0.0005 1.5415 5. B(C 5,C 4) 1.5328 -0.000053 -0.0002 1.5326 6. B(C 6,C 5) 1.5483 -0.000125 0.0000 1.5483 7. B(C 7,C 2) 1.5451 -0.000125 0.0010 1.5460 8. B(C 7,C 6) 1.5465 -0.000076 0.0003 1.5468 9. B(C 8,C 7) 1.5380 -0.000004 -0.0005 1.5375 10. B(C 9,C 8) 1.5066 0.000030 0.0000 1.5066 11. B(C 9,C 0) 1.3487 -0.000042 -0.0001 1.3486 12. B(H 10,C 0) 1.1037 0.000003 -0.0000 1.1037 13. B(H 11,C 1) 1.1157 0.000004 -0.0000 1.1156 14. B(H 12,C 1) 1.1131 0.000029 -0.0001 1.1130 15. B(H 13,C 2) 1.1121 0.000019 0.0000 1.1121 16. B(H 14,C 3) 1.1099 -0.000010 0.0000 1.1099 17. B(H 15,C 3) 1.1121 0.000032 -0.0001 1.1120 18. B(H 16,C 4) 1.1100 0.000015 -0.0001 1.1100 19. B(H 17,C 4) 1.1121 0.000014 -0.0001 1.1121 20. B(H 18,C 5) 1.1096 -0.000001 -0.0000 1.1096 21. B(H 19,C 5) 1.1120 -0.000003 -0.0001 1.1120 22. B(H 20,C 6) 1.1106 0.000041 -0.0000 1.1106 23. B(H 21,C 6) 1.1107 -0.000024 0.0001 1.1108 24. B(H 22,C 7) 1.1115 0.000012 -0.0000 1.1115 25. B(H 23,C 8) 1.1151 -0.000015 0.0001 1.1152 26. B(H 24,C 8) 1.1134 0.000031 -0.0001 1.1133 27. B(H 25,C 9) 1.1036 -0.000013 -0.0000 1.1036 28. A(C 1,C 0,H 10) 117.58 0.000048 -0.08 117.50 29. A(C 9,C 0,H 10) 119.33 -0.000135 0.06 119.39 30. A(C 1,C 0,C 9) 123.10 0.000087 0.02 123.11 31. A(H 11,C 1,H 12) 104.31 -0.000021 -0.01 104.30 32. A(C 2,C 1,H 12) 109.33 -0.000064 0.09 109.42 33. A(C 2,C 1,H 11) 110.40 -0.000025 0.06 110.47 34. A(C 0,C 1,H 11) 109.55 0.000111 -0.13 109.42 35. A(C 0,C 1,C 2) 112.97 -0.000069 0.01 112.98 36. A(C 0,C 1,H 12) 109.91 0.000072 -0.01 109.90 37. A(C 7,C 2,H 13) 107.07 -0.000016 0.05 107.12 38. A(C 1,C 2,H 13) 106.56 0.000007 -0.01 106.56 39. A(C 3,C 2,H 13) 108.71 -0.000010 -0.07 108.64 40. A(C 1,C 2,C 7) 110.37 0.000002 -0.02 110.35 41. A(C 1,C 2,C 3) 112.71 -0.000029 0.14 112.86 42. A(C 3,C 2,C 7) 111.14 0.000046 -0.09 111.05 43. A(H 14,C 3,H 15) 105.56 -0.000089 0.09 105.65 44. A(C 4,C 3,H 15) 109.22 -0.000009 0.09 109.31 45. A(C 2,C 3,H 14) 110.30 0.000100 -0.15 110.15 46. A(C 2,C 3,C 4) 113.10 -0.000062 0.12 113.22 47. A(C 4,C 3,H 14) 109.49 0.000041 -0.17 109.31 48. A(C 2,C 3,H 15) 108.89 0.000015 0.03 108.92 49. A(C 5,C 4,H 16) 110.64 0.000005 0.02 110.66 50. A(C 3,C 4,H 16) 109.91 -0.000003 -0.04 109.87 51. A(C 3,C 4,C 5) 111.26 -0.000123 0.16 111.42 52. A(H 16,C 4,H 17) 105.67 -0.000048 0.06 105.74 53. A(C 5,C 4,H 17) 109.19 0.000105 -0.15 109.05 54. A(C 3,C 4,H 17) 110.02 0.000071 -0.06 109.96 55. A(C 4,C 5,C 6) 111.56 0.000152 -0.09 111.47 56. A(H 18,C 5,H 19) 105.57 -0.000042 0.06 105.62 57. A(C 6,C 5,H 19) 110.24 0.000147 -0.00 110.24 58. A(C 4,C 5,H 19) 108.35 -0.000209 0.18 108.53 59. A(C 6,C 5,H 18) 110.40 -0.000048 -0.08 110.32 60. A(C 4,C 5,H 18) 110.53 -0.000013 -0.05 110.48 61. A(H 20,C 6,H 21) 105.81 0.000146 -0.01 105.79 62. A(C 5,C 6,H 21) 110.25 0.000069 -0.09 110.16 63. A(C 7,C 6,H 20) 109.41 -0.000011 -0.02 109.38 64. A(C 5,C 6,H 20) 110.08 0.000096 -0.06 110.02 65. A(C 7,C 6,H 21) 108.02 -0.000215 0.09 108.11 66. A(C 5,C 6,C 7) 113.00 -0.000076 0.10 113.10 67. A(C 8,C 7,H 22) 107.82 0.000127 0.03 107.85 68. A(C 6,C 7,H 22) 107.82 -0.000096 0.09 107.91 69. A(C 2,C 7,H 22) 107.38 0.000013 -0.03 107.35 70. A(C 6,C 7,C 8) 111.75 -0.000054 -0.01 111.74 71. A(C 2,C 7,C 8) 110.78 0.000032 -0.06 110.72 72. A(C 2,C 7,C 6) 111.08 -0.000018 -0.02 111.06 73. A(H 23,C 8,H 24) 104.71 -0.000050 0.09 104.79 74. A(C 7,C 8,C 9) 112.78 -0.000033 -0.05 112.73 75. A(C 9,C 8,H 24) 109.71 -0.000027 0.04 109.75 76. A(C 7,C 8,H 24) 109.85 0.000012 0.08 109.93 77. A(C 9,C 8,H 23) 109.24 0.000064 -0.06 109.17 78. A(C 7,C 8,H 23) 110.25 0.000033 -0.08 110.17 79. A(C 0,C 9,C 8) 123.21 -0.000006 -0.03 123.18 80. A(C 8,C 9,H 25) 117.43 -0.000012 0.03 117.47 81. A(C 0,C 9,H 25) 119.36 0.000018 -0.00 119.35 82. D(C 2,C 1,C 0,H 10) 165.42 0.000014 0.13 165.55 83. D(H 11,C 1,C 0,H 10) -71.05 0.000016 0.12 -70.92 84. D(H 11,C 1,C 0,C 9) 108.87 -0.000019 0.11 108.98 85. D(C 2,C 1,C 0,C 9) -14.66 -0.000021 0.12 -14.55 86. D(H 12,C 1,C 0,C 9) -137.08 0.000057 0.01 -137.07 87. D(C 7,C 2,C 1,H 12) 167.02 0.000005 -0.06 166.96 88. D(C 3,C 2,C 1,C 0) 169.20 0.000045 -0.14 169.06 89. D(C 3,C 2,C 1,H 11) 46.14 -0.000031 -0.02 46.12 90. D(C 7,C 2,C 1,H 11) -78.78 -0.000070 0.01 -78.77 91. D(C 3,C 2,C 1,H 12) -68.06 0.000044 -0.09 -68.15 92. D(C 7,C 2,C 1,C 0) 44.28 0.000006 -0.11 44.17 93. D(H 14,C 3,C 2,C 1) 132.53 -0.000159 1.39 133.92 94. D(C 4,C 3,C 2,C 7) 20.02 -0.000058 1.15 21.17 95. D(C 4,C 3,C 2,C 1) -104.48 -0.000074 1.14 -103.35 96. D(C 4,C 3,C 2,H 13) 137.61 -0.000058 1.10 138.71 97. D(H 14,C 3,C 2,H 13) 14.62 -0.000143 1.35 15.97 98. D(H 14,C 3,C 2,C 7) -102.97 -0.000143 1.40 -101.57 99. D(H 16,C 4,C 3,H 14) -74.25 0.000059 -1.22 -75.47 100. D(C 5,C 4,C 3,H 15) -82.01 0.000050 -1.26 -83.27 101. D(H 16,C 4,C 3,C 2) 162.31 -0.000058 -0.98 161.33 102. D(C 5,C 4,C 3,H 14) 162.85 0.000138 -1.31 161.54 103. D(C 5,C 4,C 3,C 2) 39.41 0.000021 -1.08 38.34 104. D(H 16,C 4,C 3,H 15) 40.88 -0.000029 -1.16 39.72 105. D(H 18,C 5,C 4,H 17) -62.98 -0.000009 0.22 -62.76 106. D(H 18,C 5,C 4,H 16) 52.92 -0.000003 0.22 53.15 107. D(H 18,C 5,C 4,C 3) 175.40 -0.000088 0.29 175.68 108. D(C 6,C 5,C 4,H 17) 60.27 0.000028 0.03 60.29 109. D(C 6,C 5,C 4,H 16) 176.16 0.000034 0.03 176.19 110. D(C 6,C 5,C 4,C 3) -61.36 -0.000051 0.09 -61.27 111. D(C 7,C 6,C 5,H 18) 143.56 0.000064 0.50 144.07 112. D(C 7,C 6,C 5,C 4) 20.25 0.000008 0.68 20.93 113. D(H 20,C 6,C 5,H 19) 22.46 0.000075 0.52 22.98 114. D(H 20,C 6,C 5,H 18) -93.78 0.000067 0.49 -93.29 115. D(H 20,C 6,C 5,C 4) 142.90 0.000011 0.68 143.57 116. D(C 7,C 6,C 5,H 19) -100.19 0.000072 0.52 -99.66 117. D(C 8,C 7,C 6,H 20) 40.47 0.000008 -0.70 39.76 118. D(C 8,C 7,C 6,C 5) 163.49 0.000071 -0.73 162.77 119. D(C 2,C 7,C 6,H 21) 161.46 -0.000031 -0.63 160.83 120. D(C 2,C 7,C 6,H 20) -83.81 0.000020 -0.61 -84.42 121. D(C 2,C 7,C 6,C 5) 39.21 0.000083 -0.64 38.58 122. D(C 8,C 7,C 2,H 13) 55.76 0.000007 -0.15 55.61 123. D(C 8,C 7,C 2,C 3) 174.34 0.000011 -0.26 174.08 124. D(C 8,C 7,C 2,C 1) -59.84 0.000008 -0.15 -60.00 125. D(C 6,C 7,C 2,H 13) -179.41 -0.000053 -0.21 -179.62 126. D(C 6,C 7,C 2,C 3) -60.83 -0.000049 -0.32 -61.15 127. D(C 8,C 7,C 6,H 21) -74.26 -0.000043 -0.72 -74.98 128. D(C 6,C 7,C 2,C 1) 64.99 -0.000052 -0.21 64.77 129. D(H 23,C 8,C 7,H 22) 39.08 -0.000001 0.48 39.56 130. D(H 23,C 8,C 7,C 6) 157.40 -0.000070 0.61 158.00 131. D(H 23,C 8,C 7,C 2) -78.15 -0.000110 0.54 -77.62 132. D(C 9,C 8,C 7,H 22) 161.48 0.000083 0.30 161.78 133. D(C 9,C 8,C 7,C 6) -80.21 0.000014 0.43 -79.78 134. D(C 9,C 8,C 7,C 2) 44.24 -0.000026 0.36 44.60 135. D(H 25,C 9,C 8,H 23) -71.27 0.000109 -0.56 -71.83 136. D(H 25,C 9,C 8,C 7) 165.77 0.000043 -0.37 165.40 137. D(C 0,C 9,C 8,H 24) -137.21 0.000060 -0.48 -137.68 138. D(C 0,C 9,C 8,H 23) 108.55 0.000100 -0.57 107.98 139. D(C 0,C 9,C 8,C 7) -14.41 0.000033 -0.38 -14.79 140. D(H 25,C 9,C 0,H 10) -1.15 -0.000021 0.11 -1.04 141. D(H 25,C 9,C 0,C 1) 178.94 0.000015 0.12 179.06 142. D(C 8,C 9,C 0,H 10) 179.04 -0.000011 0.11 179.15 143. D(C 8,C 9,C 0,C 1) -0.88 0.000025 0.13 -0.75 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.504 %) Internal coordinates : 0.000 s ( 0.567 %) B/P matrices and projection : 0.002 s (40.668 %) Hessian update/contruction : 0.000 s ( 8.911 %) Making the step : 0.002 s (32.535 %) Converting the step to Cartesian: 0.000 s ( 3.783 %) Storing new data : 0.000 s ( 0.757 %) Checking convergence : 0.000 s ( 0.988 %) Final printing : 0.001 s (11.265 %) Total time : 0.005 s Time for energy+gradient : 6.347 s Time for complete geometry iter : 6.887 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.282497 0.600655 -0.708366 C -0.940188 1.280164 -0.687282 C -0.093076 0.900591 0.542866 C 1.380612 1.379927 0.432455 C 2.362856 0.245729 0.079015 C 1.751626 -0.728259 -0.934418 C 0.480270 -1.409457 -0.371310 C -0.163360 -0.623099 0.794758 C -1.613598 -1.065956 1.048995 C -2.588370 -0.451062 0.078571 H -3.041144 0.992556 -1.407630 H -0.389710 1.043288 -1.628294 H -1.074097 2.384621 -0.717860 H -0.564455 1.399015 1.418163 H 1.698945 1.859130 1.381611 H 1.444174 2.176011 -0.341361 H 3.309276 0.674187 -0.311779 H 2.642102 -0.314678 0.998049 H 2.497060 -1.492796 -1.235997 H 1.507632 -0.165781 -1.862083 H -0.267826 -1.546587 -1.180565 H 0.722368 -2.430594 -0.007158 H 0.423671 -0.834425 1.714653 H -1.918570 -0.804871 2.089425 H -1.685327 -2.175922 1.001783 H -3.598376 -0.892388 0.023247 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.313294 1.135073 -1.338617 1 C 6.0000 0 12.011 -1.776698 2.419160 -1.298775 2 C 6.0000 0 12.011 -0.175888 1.701871 1.025868 3 C 6.0000 0 12.011 2.608979 2.607685 0.817222 4 C 6.0000 0 12.011 4.465151 0.464360 0.149316 5 C 6.0000 0 12.011 3.310094 -1.376210 -1.765794 6 C 6.0000 0 12.011 0.907578 -2.663488 -0.701675 7 C 6.0000 0 12.011 -0.308705 -1.177486 1.501876 8 C 6.0000 0 12.011 -3.049259 -2.014365 1.982314 9 C 6.0000 0 12.011 -4.891310 -0.852384 0.148477 10 H 1.0000 0 1.008 -5.746929 1.875659 -2.660035 11 H 1.0000 0 1.008 -0.736446 1.971529 -3.077029 12 H 1.0000 0 1.008 -2.029750 4.506280 -1.356559 13 H 1.0000 0 1.008 -1.066666 2.643755 2.679941 14 H 1.0000 0 1.008 3.210540 3.513247 2.610866 15 H 1.0000 0 1.008 2.729094 4.112065 -0.645079 16 H 1.0000 0 1.008 6.253626 1.274029 -0.589176 17 H 1.0000 0 1.008 4.992849 -0.594654 1.886038 18 H 1.0000 0 1.008 4.718760 -2.820975 -2.335696 19 H 1.0000 0 1.008 2.849011 -0.313280 -3.518826 20 H 1.0000 0 1.008 -0.506117 -2.922626 -2.230944 21 H 1.0000 0 1.008 1.365078 -4.593157 -0.013527 22 H 1.0000 0 1.008 0.800623 -1.576836 3.240225 23 H 1.0000 0 1.008 -3.625573 -1.520986 3.948442 24 H 1.0000 0 1.008 -3.184806 -4.111896 1.893095 25 H 1.0000 0 1.008 -6.799944 -1.686370 0.043931 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504649561500 0.00000000 0.00000000 C 2 1 0 1.541083687667 112.97519284 0.00000000 C 3 2 1 1.553611716643 112.87290303 169.04933093 C 4 3 2 1.541470232837 113.18573330 256.65862820 C 5 4 3 1.532742875899 111.41096186 38.35877049 C 6 5 4 1.548376045742 111.50245129 298.75520872 C 3 2 1 1.545969078081 110.35424027 44.17033705 C 8 3 2 1.537514250991 110.71428048 300.00747266 C 1 2 3 1.348679313733 123.11471418 345.45116329 H 1 2 3 1.103676736824 117.49920707 165.54905881 H 2 1 3 1.115634080644 109.41931337 123.52392269 H 2 1 3 1.112964832369 109.90324844 237.48119183 H 3 2 1 1.112101946387 106.55189679 288.21763411 H 4 3 2 1.109894992572 110.15086447 133.92515498 H 4 3 2 1.112016846357 108.93810595 18.48752105 H 5 4 3 1.109958139118 109.87872287 161.34476904 H 5 4 3 1.112050616413 109.95686763 277.34098924 H 6 5 4 1.109566699063 110.46609739 175.69635122 H 6 5 4 1.111969834991 108.52172818 60.35079846 H 7 6 5 1.110560536603 110.02428957 143.57574693 H 7 6 5 1.110828025890 110.16285524 259.83488285 H 8 3 2 1.111517345483 107.35070315 182.52335048 H 9 8 3 1.115198909936 110.16847424 282.38072105 H 9 8 3 1.113282481310 109.93395041 167.38249380 H 10 1 2 1.103603647320 119.35063885 179.05905925 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843375598759 0.00000000 0.00000000 C 2 1 0 2.912226119143 112.97519284 0.00000000 C 3 2 1 2.935900662906 112.87290303 169.04933093 C 4 3 2 2.912956583654 113.18573330 256.65862820 C 5 4 3 2.896464269167 111.41096186 38.35877049 C 6 5 4 2.926006678777 111.50245129 298.75520872 C 3 2 1 2.921458169083 110.35424027 44.17033705 C 8 3 2 2.905480861374 110.71428048 300.00747266 C 1 2 3 2.548634545440 123.11471418 345.45116329 H 1 2 3 2.085646772977 117.49920707 165.54905881 H 2 1 3 2.108242878086 109.41931337 123.52392269 H 2 1 3 2.103198729862 109.90324844 237.48119183 H 3 2 1 2.101568111672 106.55189679 288.21763411 H 4 3 2 2.097397573372 110.15086447 133.92515498 H 4 3 2 2.101407295921 108.93810595 18.48752105 H 5 4 3 2.097516903050 109.87872287 161.34476904 H 5 4 3 2.101471112080 109.95686763 277.34098924 H 6 5 4 2.096777188549 110.46609739 175.69635122 H 6 5 4 2.101318457314 108.52172818 60.35079846 H 7 6 5 2.098655269319 110.02428957 143.57574693 H 7 6 5 2.099160750816 110.16285524 259.83488285 H 8 3 2 2.100463376066 107.35070315 182.52335048 H 9 8 3 2.107420524626 110.16847424 282.38072105 H 9 8 3 2.103798999367 109.93395041 167.38249380 H 10 1 2 2.085508653832 119.35063885 179.05905925 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5587 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14079 la=0 lb=0: 1869 shell pairs la=1 lb=0: 2107 shell pairs la=1 lb=1: 621 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.78 MB left = 4085.22 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.196136227959 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.402e-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 ... 0.002 sec Total time needed ... 0.006 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 ... 110208 Total number of batches ... 1739 Average number of points per batch ... 63 Average number of grid points per atom ... 4239 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8680856211458376 0.00e+00 1.84e-04 1.64e-03 6.54e-03 0.700 0.2 2 -389.8681535195258903 -6.79e-05 1.66e-04 1.50e-03 5.06e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.8682055962266304 -5.21e-05 1.29e-04 1.14e-03 3.68e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -389.8682425144371564 -3.69e-05 3.18e-04 2.75e-03 2.62e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -389.8683288836770089 -8.64e-05 2.01e-05 1.11e-04 2.25e-05 0.2 6 -389.8683289240293561 -4.04e-08 2.33e-06 1.46e-05 1.98e-06 0.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86832892350139 Eh -10608.85657 eV Components: Nuclear Repulsion : 560.19613622795930 Eh 15243.71184 eV Electronic Energy : -950.06446515146069 Eh -25852.56842 eV One Electron Energy: -1636.13348173614213 Eh -44521.45547 eV Two Electron Energy: 686.06901658468144 Eh 18668.88705 eV Virial components: Potential Energy : -774.83384862949276 Eh -21084.30093 eV Kinetic Energy : 384.96551970599137 Eh 10475.44435 eV Virial Ratio : 2.01273570999619 DFT components: N(Alpha) : 38.000081928761 electrons N(Beta) : 38.000081928761 electrons N(Total) : 76.000163857522 electrons E(X) : -57.068968732117 Eh E(C) : -2.518092684638 Eh E(XC) : -59.587061416755 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0352e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4621e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3294e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6166e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9842e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1708e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.028702542 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.897031465357 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000572244 0.000229929 -0.000260807 2 C : -0.000277994 0.000492892 -0.000273915 3 C : -0.000007046 0.000329072 0.000190447 4 C : 0.000387841 0.000459020 0.000164205 5 C : 0.000579997 0.000052247 0.000041408 6 C : 0.000474360 -0.000269309 -0.000328784 7 C : 0.000212781 -0.000562885 -0.000156969 8 C : -0.000042704 -0.000233438 0.000286288 9 C : -0.000361249 -0.000341818 0.000355721 10 C : -0.000601873 -0.000123486 0.000020480 11 H : -0.000117731 0.000047397 -0.000079102 12 H : -0.000083079 0.000121428 -0.000121704 13 H : -0.000075747 0.000157310 -0.000063948 14 H : -0.000015497 0.000122722 0.000097113 15 H : 0.000100474 0.000123184 0.000084838 16 H : 0.000092380 0.000135655 0.000013399 17 H : 0.000136063 0.000028016 -0.000011295 18 H : 0.000146630 0.000006473 0.000024431 19 H : 0.000101011 -0.000077995 -0.000075501 20 H : 0.000135801 -0.000062981 -0.000121056 21 H : 0.000039126 -0.000154584 -0.000083264 22 H : 0.000058411 -0.000178161 -0.000026120 23 H : 0.000011441 -0.000080122 0.000131380 24 H : -0.000096134 -0.000070055 0.000126010 25 H : -0.000085723 -0.000112871 0.000073390 26 H : -0.000139292 -0.000037640 -0.000006646 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 ... 0.0019612001 RMS gradient ... 0.0002220622 MAX gradient ... 0.0006018733 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000108987 -0.000137546 0.000073787 2 C : -0.000111456 0.000056682 0.000146061 3 C : -0.000067046 0.000379210 -0.000282105 4 C : -0.000097682 -0.000266515 0.000090606 5 C : 0.000156698 -0.000141469 0.000198587 6 C : -0.000065889 0.000004901 -0.000013602 7 C : -0.000096214 0.000041972 0.000003988 8 C : -0.000093237 -0.000260280 0.000170216 9 C : 0.000192234 0.000173305 -0.000093654 10 C : -0.000032607 -0.000039953 -0.000070689 11 H : 0.000002547 0.000010343 0.000005594 12 H : 0.000019683 0.000001105 -0.000048636 13 H : 0.000046620 -0.000030421 -0.000064534 14 H : 0.000029751 -0.000006949 0.000036924 15 H : -0.000010066 0.000123367 -0.000064903 16 H : 0.000035653 -0.000036502 -0.000039734 17 H : -0.000059180 0.000080475 -0.000094709 18 H : -0.000033006 0.000014585 -0.000006590 19 H : -0.000018933 -0.000019142 0.000016354 20 H : -0.000024729 0.000075335 0.000013610 21 H : -0.000001458 -0.000017194 0.000000476 22 H : 0.000112159 0.000017962 0.000042651 23 H : 0.000026482 0.000003236 -0.000059177 24 H : -0.000004539 -0.000027876 0.000029226 25 H : -0.000028945 -0.000018452 -0.000013332 26 H : 0.000014173 0.000019822 0.000023583 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0007992232 0.0001245672 0.0003134841 Norm of the Cartesian gradient ... 0.0008749930 RMS gradient ... 0.0000990734 MAX gradient ... 0.0003792097 ------- TIMINGS ------- Total SCF gradient time .... 1.472 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.061 sec ( 4.2%) RI-J Coulomb gradient .... 0.267 sec ( 18.1%) XC gradient .... 1.093 sec ( 74.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 Number of internal coordinates .... 143 Current Energy .... -389.897031465 Eh Current gradient norm .... 0.000874993 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 .... 0.999916679 Lowest eigenvalues of augmented Hessian: -0.000002768 0.002061345 0.003820769 0.006416818 0.013758203 Length of the computed step .... 0.012909795 The final length of the internal step .... 0.012909795 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010795713 Transforming coordinates: Iter 0: RMS(Cart)= 0.0017517103 RMS(Int)= 0.0010767369 done Storing new coordinates .... done The predicted energy change is .... -0.000001384 Previously predicted energy change .... -0.000013504 Actually observed energy change .... -0.000014636 Ratio of predicted to observed change .... 1.083851526 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000146363 0.0000050000 NO RMS gradient 0.0000466322 0.0001000000 YES MAX gradient 0.0001872510 0.0003000000 YES RMS step 0.0010795713 0.0020000000 YES MAX step 0.0032156753 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.18 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5046 -0.000049 0.0002 1.5048 2. B(C 2,C 1) 1.5411 -0.000098 0.0000 1.5411 3. B(C 3,C 2) 1.5536 -0.000105 0.0000 1.5537 4. B(C 4,C 3) 1.5415 -0.000035 0.0001 1.5416 5. B(C 5,C 4) 1.5327 -0.000015 0.0000 1.5327 6. B(C 6,C 5) 1.5484 -0.000074 0.0002 1.5486 7. B(C 7,C 2) 1.5460 0.000187 -0.0001 1.5458 8. B(C 7,C 6) 1.5467 -0.000080 -0.0000 1.5467 9. B(C 8,C 7) 1.5375 -0.000179 0.0001 1.5376 10. B(C 9,C 8) 1.5067 -0.000027 -0.0000 1.5066 11. B(C 9,C 0) 1.3487 -0.000061 0.0000 1.3487 12. B(H 10,C 0) 1.1037 -0.000002 -0.0000 1.1037 13. B(H 11,C 1) 1.1156 0.000044 -0.0000 1.1156 14. B(H 12,C 1) 1.1130 -0.000029 0.0000 1.1130 15. B(H 13,C 2) 1.1121 0.000016 -0.0000 1.1121 16. B(H 14,C 3) 1.1099 0.000001 -0.0000 1.1099 17. B(H 15,C 3) 1.1120 -0.000005 -0.0000 1.1120 18. B(H 16,C 4) 1.1100 0.000012 -0.0000 1.1099 19. B(H 17,C 4) 1.1121 -0.000017 0.0000 1.1121 20. B(H 18,C 5) 1.1096 -0.000006 -0.0000 1.1096 21. B(H 19,C 5) 1.1120 0.000037 -0.0001 1.1119 22. B(H 20,C 6) 1.1106 0.000010 -0.0000 1.1105 23. B(H 21,C 6) 1.1108 0.000018 -0.0000 1.1108 24. B(H 22,C 7) 1.1115 -0.000038 0.0001 1.1116 25. B(H 23,C 8) 1.1152 0.000015 -0.0000 1.1152 26. B(H 24,C 8) 1.1133 0.000025 -0.0001 1.1132 27. B(H 25,C 9) 1.1036 -0.000023 0.0000 1.1036 28. A(C 1,C 0,H 10) 117.50 -0.000053 -0.00 117.50 29. A(C 9,C 0,H 10) 119.39 -0.000021 0.01 119.40 30. A(C 1,C 0,C 9) 123.11 0.000074 -0.01 123.10 31. A(H 11,C 1,H 12) 104.29 -0.000045 0.02 104.31 32. A(C 2,C 1,H 12) 109.42 0.000015 0.01 109.43 33. A(C 2,C 1,H 11) 110.47 0.000031 0.01 110.48 34. A(C 0,C 1,H 11) 109.42 -0.000020 -0.02 109.40 35. A(C 0,C 1,C 2) 112.98 -0.000050 0.02 112.99 36. A(C 0,C 1,H 12) 109.90 0.000070 -0.02 109.88 37. A(C 7,C 2,H 13) 107.11 0.000029 0.01 107.12 38. A(C 1,C 2,H 13) 106.55 0.000001 -0.01 106.54 39. A(C 3,C 2,H 13) 108.65 -0.000024 -0.00 108.64 40. A(C 1,C 2,C 7) 110.35 0.000001 0.00 110.36 41. A(C 1,C 2,C 3) 112.87 0.000070 -0.01 112.86 42. A(C 3,C 2,C 7) 111.03 -0.000076 0.01 111.04 43. A(H 14,C 3,H 15) 105.64 0.000017 0.04 105.68 44. A(C 4,C 3,H 15) 109.32 -0.000116 0.04 109.36 45. A(C 2,C 3,H 14) 110.15 0.000012 -0.04 110.11 46. A(C 2,C 3,C 4) 113.19 0.000075 -0.00 113.18 47. A(C 4,C 3,H 14) 109.33 0.000005 -0.05 109.28 48. A(C 2,C 3,H 15) 108.94 0.000002 0.02 108.96 49. A(C 5,C 4,H 16) 110.64 0.000018 0.01 110.65 50. A(C 3,C 4,H 16) 109.88 -0.000042 0.03 109.91 51. A(C 3,C 4,C 5) 111.41 -0.000105 0.06 111.47 52. A(H 16,C 4,H 17) 105.75 0.000048 -0.03 105.72 53. A(C 5,C 4,H 17) 109.05 0.000033 -0.04 109.01 54. A(C 3,C 4,H 17) 109.96 0.000058 -0.04 109.91 55. A(C 4,C 5,C 6) 111.50 0.000037 -0.01 111.49 56. A(H 18,C 5,H 19) 105.62 0.000040 -0.01 105.61 57. A(C 6,C 5,H 19) 110.23 0.000001 -0.01 110.22 58. A(C 4,C 5,H 19) 108.52 -0.000032 0.04 108.56 59. A(C 6,C 5,H 18) 110.32 -0.000036 0.01 110.34 60. A(C 4,C 5,H 18) 110.47 -0.000010 -0.02 110.44 61. A(H 20,C 6,H 21) 105.79 0.000061 -0.02 105.77 62. A(C 5,C 6,H 21) 110.16 -0.000066 0.03 110.19 63. A(C 7,C 6,H 20) 109.38 -0.000018 -0.02 109.36 64. A(C 5,C 6,H 20) 110.02 0.000036 -0.01 110.01 65. A(C 7,C 6,H 21) 108.11 0.000011 0.03 108.14 66. A(C 5,C 6,C 7) 113.09 -0.000020 -0.00 113.09 67. A(C 8,C 7,H 22) 107.85 0.000079 -0.03 107.82 68. A(C 6,C 7,H 22) 107.91 -0.000040 0.02 107.93 69. A(C 2,C 7,H 22) 107.35 0.000006 -0.01 107.34 70. A(C 6,C 7,C 8) 111.76 -0.000005 0.02 111.78 71. A(C 2,C 7,C 8) 110.71 0.000011 -0.01 110.71 72. A(C 2,C 7,C 6) 111.06 -0.000048 -0.00 111.06 73. A(H 23,C 8,H 24) 104.80 0.000011 0.02 104.82 74. A(C 7,C 8,C 9) 112.72 0.000004 -0.01 112.71 75. A(C 9,C 8,H 24) 109.75 -0.000062 0.03 109.77 76. A(C 7,C 8,H 24) 109.93 0.000029 0.01 109.94 77. A(C 9,C 8,H 23) 109.17 0.000012 -0.02 109.15 78. A(C 7,C 8,H 23) 110.17 0.000007 -0.02 110.14 79. A(C 0,C 9,C 8) 123.19 -0.000017 -0.00 123.18 80. A(C 8,C 9,H 25) 117.46 0.000010 0.01 117.47 81. A(C 0,C 9,H 25) 119.35 0.000008 -0.00 119.35 82. D(C 2,C 1,C 0,H 10) 165.55 -0.000017 0.05 165.60 83. D(H 11,C 1,C 0,H 10) -70.93 -0.000027 0.06 -70.87 84. D(H 11,C 1,C 0,C 9) 108.98 -0.000021 0.05 109.02 85. D(C 2,C 1,C 0,C 9) -14.55 -0.000011 0.04 -14.51 86. D(H 12,C 1,C 0,C 9) -137.07 -0.000047 0.04 -137.03 87. D(C 7,C 2,C 1,H 12) 166.96 0.000031 -0.04 166.92 88. D(C 3,C 2,C 1,C 0) 169.05 -0.000083 -0.02 169.03 89. D(C 3,C 2,C 1,H 11) 46.11 -0.000044 -0.01 46.10 90. D(C 7,C 2,C 1,H 11) -78.77 0.000003 -0.02 -78.79 91. D(C 3,C 2,C 1,H 12) -68.16 -0.000016 -0.03 -68.20 92. D(C 7,C 2,C 1,C 0) 44.17 -0.000036 -0.03 44.14 93. D(H 14,C 3,C 2,C 1) 133.93 -0.000057 0.14 134.06 94. D(C 4,C 3,C 2,C 7) 21.17 0.000007 0.05 21.22 95. D(C 4,C 3,C 2,C 1) -103.34 0.000012 0.04 -103.30 96. D(C 4,C 3,C 2,H 13) 138.71 -0.000017 0.06 138.77 97. D(H 14,C 3,C 2,H 13) 15.98 -0.000086 0.15 16.13 98. D(H 14,C 3,C 2,C 7) -101.56 -0.000062 0.14 -101.42 99. D(H 16,C 4,C 3,H 14) -75.47 -0.000001 -0.11 -75.58 100. D(C 5,C 4,C 3,H 15) -83.26 0.000036 -0.14 -83.40 101. D(H 16,C 4,C 3,C 2) 161.34 -0.000073 -0.03 161.32 102. D(C 5,C 4,C 3,H 14) 161.55 0.000078 -0.18 161.36 103. D(C 5,C 4,C 3,C 2) 38.36 0.000005 -0.09 38.26 104. D(H 16,C 4,C 3,H 15) 39.73 -0.000042 -0.07 39.65 105. D(H 18,C 5,C 4,H 17) -62.76 -0.000018 0.10 -62.66 106. D(H 18,C 5,C 4,H 16) 53.15 0.000069 0.05 53.20 107. D(H 18,C 5,C 4,C 3) 175.70 -0.000045 0.14 175.83 108. D(C 6,C 5,C 4,H 17) 60.30 -0.000045 0.09 60.39 109. D(C 6,C 5,C 4,H 16) 176.21 0.000042 0.04 176.25 110. D(C 6,C 5,C 4,C 3) -61.24 -0.000072 0.13 -61.12 111. D(C 7,C 6,C 5,H 18) 144.08 0.000028 -0.13 143.95 112. D(C 7,C 6,C 5,C 4) 20.94 0.000040 -0.10 20.84 113. D(H 20,C 6,C 5,H 19) 22.98 0.000045 -0.17 22.81 114. D(H 20,C 6,C 5,H 18) -93.28 0.000018 -0.16 -93.45 115. D(H 20,C 6,C 5,C 4) 143.58 0.000030 -0.13 143.45 116. D(C 7,C 6,C 5,H 19) -99.66 0.000055 -0.14 -99.80 117. D(C 8,C 7,C 6,H 20) 39.76 -0.000004 0.09 39.86 118. D(C 8,C 7,C 6,C 5) 162.76 0.000017 0.06 162.82 119. D(C 2,C 7,C 6,H 21) 160.83 -0.000047 0.10 160.94 120. D(C 2,C 7,C 6,H 20) -84.42 0.000022 0.08 -84.34 121. D(C 2,C 7,C 6,C 5) 38.58 0.000042 0.05 38.63 122. D(C 8,C 7,C 2,H 13) 55.61 0.000028 -0.04 55.57 123. D(C 8,C 7,C 2,C 3) 174.08 -0.000026 -0.03 174.05 124. D(C 8,C 7,C 2,C 1) -59.99 0.000010 -0.03 -60.02 125. D(C 6,C 7,C 2,H 13) -179.62 -0.000005 -0.01 -179.63 126. D(C 6,C 7,C 2,C 3) -61.15 -0.000060 -0.00 -61.15 127. D(C 8,C 7,C 6,H 21) -74.99 -0.000072 0.11 -74.87 128. D(C 6,C 7,C 2,C 1) 64.78 -0.000024 -0.00 64.78 129. D(H 23,C 8,C 7,H 22) 39.56 0.000004 0.10 39.66 130. D(H 23,C 8,C 7,C 6) 158.01 0.000002 0.12 158.13 131. D(H 23,C 8,C 7,C 2) -77.62 -0.000057 0.14 -77.48 132. D(C 9,C 8,C 7,H 22) 161.77 0.000027 0.05 161.82 133. D(C 9,C 8,C 7,C 6) -79.78 0.000025 0.07 -79.71 134. D(C 9,C 8,C 7,C 2) 44.60 -0.000033 0.08 44.68 135. D(H 25,C 9,C 8,H 23) -71.83 0.000024 -0.15 -71.98 136. D(H 25,C 9,C 8,C 7) 165.40 0.000004 -0.10 165.30 137. D(C 0,C 9,C 8,H 24) -137.68 0.000007 -0.10 -137.78 138. D(C 0,C 9,C 8,H 23) 107.98 0.000021 -0.13 107.85 139. D(C 0,C 9,C 8,C 7) -14.79 0.000001 -0.08 -14.87 140. D(H 25,C 9,C 0,H 10) -1.04 -0.000005 0.03 -1.01 141. D(H 25,C 9,C 0,C 1) 179.06 -0.000011 0.04 179.10 142. D(C 8,C 9,C 0,H 10) 179.15 -0.000002 0.00 179.15 143. D(C 8,C 9,C 0,C 1) -0.75 -0.000008 0.01 -0.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.612 %) Internal coordinates : 0.000 s ( 1.347 %) B/P matrices and projection : 0.002 s (39.755 %) Hessian update/contruction : 0.001 s (13.694 %) Making the step : 0.001 s (29.918 %) Converting the step to Cartesian: 0.000 s ( 3.286 %) Storing new data : 0.000 s ( 0.837 %) Checking convergence : 0.000 s ( 1.122 %) Final printing : 0.000 s ( 9.429 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 28 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.282562 0.600196 -0.708633 C -0.940355 1.280292 -0.686940 C -0.093078 0.900571 0.543037 C 1.380574 1.380150 0.432748 C 2.362883 0.246297 0.077942 C 1.752132 -0.728866 -0.934656 C 0.480008 -1.409251 -0.371740 C -0.163326 -0.622975 0.794548 C -1.613627 -1.065583 1.049531 C -2.588257 -0.451575 0.078385 H -3.040882 0.991649 -1.408477 H -0.390005 1.043928 -1.628109 H -1.075092 2.384674 -0.717035 H -0.564458 1.398982 1.418332 H 1.698816 1.856751 1.383236 H 1.444062 2.177869 -0.339351 H 3.309247 0.674649 -0.313026 H 2.642644 -0.313899 0.996948 H 2.497938 -1.493807 -1.234282 H 1.508934 -0.168109 -1.863499 H -0.268063 -1.544842 -1.181245 H 0.720529 -2.431136 -0.008703 H 0.423599 -0.834332 1.714574 H -1.918329 -0.802286 2.089477 H -1.685486 -2.175562 1.004213 H -3.597849 -0.893783 0.022215 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 1 C 6.0000 0 12.011 -1.777013 2.419402 -1.298128 2 C 6.0000 0 12.011 -0.175892 1.701832 1.026192 3 C 6.0000 0 12.011 2.608907 2.608105 0.817776 4 C 6.0000 0 12.011 4.465203 0.465433 0.147288 5 C 6.0000 0 12.011 3.311050 -1.377358 -1.766243 6 C 6.0000 0 12.011 0.907084 -2.663099 -0.702486 7 C 6.0000 0 12.011 -0.308642 -1.177252 1.501478 8 C 6.0000 0 12.011 -3.049312 -2.013659 1.983326 9 C 6.0000 0 12.011 -4.891096 -0.853354 0.148126 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076679 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 13 H 1.0000 0 1.008 -1.066672 2.643694 2.680259 14 H 1.0000 0 1.008 3.210298 3.508750 2.613937 15 H 1.0000 0 1.008 2.728883 4.115576 -0.641281 16 H 1.0000 0 1.008 6.253571 1.274903 -0.591534 17 H 1.0000 0 1.008 4.993873 -0.593182 1.883959 18 H 1.0000 0 1.008 4.720418 -2.822886 -2.332454 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521502 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 21 H 1.0000 0 1.008 1.361603 -4.594181 -0.016447 22 H 1.0000 0 1.008 0.800487 -1.576659 3.240076 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 24 H 1.0000 0 1.008 -3.185108 -4.111217 1.897687 25 H 1.0000 0 1.008 -6.798950 -1.689006 0.041980 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504832747879 0.00000000 0.00000000 C 2 1 0 1.541074392359 112.98731299 0.00000000 C 3 2 1 1.553644119989 112.87818084 169.02679745 C 4 3 2 1.541571546493 113.18514104 256.70164904 C 5 4 3 1.532746862716 111.47493062 38.27175542 C 6 5 4 1.548579184178 111.51324622 298.88602962 C 3 2 1 1.545763177165 110.34892876 44.13890235 C 8 3 2 1.537624665220 110.70528299 299.97896836 C 1 2 3 1.348728850792 123.10552754 345.49368995 H 1 2 3 1.103660407440 117.49591311 165.60290411 H 2 1 3 1.115594494561 109.39597424 123.52594463 H 2 1 3 1.112977334621 109.88200260 237.47654385 H 3 2 1 1.112094493188 106.54162414 288.18093720 H 4 3 2 1.109888527671 110.10427218 134.06375720 H 4 3 2 1.111991270686 108.95857823 18.59805978 H 5 4 3 1.109930678110 109.90884078 161.32637956 H 5 4 3 1.112051212018 109.91442369 277.28840023 H 6 5 4 1.109565609512 110.43702440 175.83317898 H 6 5 4 1.111909951707 108.55221271 60.49282251 H 7 6 5 1.110537873779 110.00065392 143.44225846 H 7 6 5 1.110807901903 110.18892402 259.67258044 H 8 3 2 1.111576454227 107.34256934 182.54110135 H 9 8 3 1.115193022757 110.14453707 282.51641713 H 9 8 3 1.113225938309 109.94673924 167.49782654 H 10 1 2 1.103621268301 119.34782091 179.09804195 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843721770847 0.00000000 0.00000000 C 2 1 0 2.912208553558 112.98731299 0.00000000 C 3 2 1 2.935961896356 112.87818084 169.02679745 C 4 3 2 2.913148038716 113.18514104 256.70164904 C 5 4 3 2.896471803160 111.47493062 38.27175542 C 6 5 4 2.926390554787 111.51324622 298.88602962 C 3 2 1 2.921069072743 110.34892876 44.13890235 C 8 3 2 2.905689514029 110.70528299 299.97896836 C 1 2 3 2.548728156916 123.10552754 345.49368995 H 1 2 3 2.085615914913 117.49591311 165.60290411 H 2 1 3 2.108168071230 109.39597424 123.52594463 H 2 1 3 2.103222355695 109.88200260 237.47654385 H 3 2 1 2.101554027168 106.54162414 288.18093720 H 4 3 2 2.097385356480 110.10427218 134.06375720 H 4 3 2 2.101358964907 108.95857823 18.59805978 H 5 4 3 2.097465009266 109.90884078 161.32637956 H 5 4 3 2.101472237610 109.91442369 277.28840023 H 6 5 4 2.096775129595 110.43702440 175.83317898 H 6 5 4 2.101205294307 108.55221271 60.49282251 H 7 6 5 2.098612442790 110.00065392 143.44225846 H 7 6 5 2.099122721992 110.18892402 259.67258044 H 8 3 2 2.100575075404 107.34256934 182.54110135 H 9 8 3 2.107409399471 110.14453707 282.51641713 H 9 8 3 2.103692148582 109.94673924 167.49782654 H 10 1 2 2.085541952659 119.34782091 179.09804195 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5587 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 14081 la=0 lb=0: 1869 shell pairs la=1 lb=0: 2107 shell pairs la=1 lb=1: 621 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 341 shell pairs la=2 lb=2: 54 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.78 MB left = 4085.22 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173220104424 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.405e-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 ... 0.002 sec Total time needed ... 0.007 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 ... 110208 Total number of batches ... 1738 Average number of points per batch ... 63 Average number of grid points per atom ... 4239 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 560.1732201044 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8683295934674788 0.00e+00 7.48e-05 6.05e-04 3.13e-05 0.3 *** Restarting incremental Fock matrix formation *** 2 -389.8683326932515456 -3.10e-06 3.22e-05 1.77e-04 3.10e-05 0.2 3 -389.8683329337947043 -2.41e-07 6.22e-06 6.93e-05 1.23e-05 0.2 4 -389.8683329193568170 1.44e-08 4.19e-06 4.22e-05 3.34e-05 0.3 5 -389.8683329376337952 -1.83e-08 2.75e-06 2.79e-05 8.74e-06 0.2 6 -389.8683329414575383 -3.82e-09 1.88e-06 2.09e-05 1.28e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.86833293801897 Eh -10608.85668 eV Components: Nuclear Repulsion : 560.17322010442376 Eh 15243.08826 eV Electronic Energy : -950.04155304244273 Eh -25851.94495 eV One Electron Energy: -1636.08826145681792 Eh -44520.22496 eV Two Electron Energy: 686.04670841437519 Eh 18668.28001 eV Virial components: Potential Energy : -774.83328879940723 Eh -21084.28569 eV Kinetic Energy : 384.96495586138826 Eh 10475.42901 eV Virial Ratio : 2.01273720374276 DFT components: N(Alpha) : 38.000082305864 electrons N(Beta) : 38.000082305864 electrons N(Total) : 76.000164611728 electrons E(X) : -57.068844672437 Eh E(C) : -2.518066006249 Eh E(XC) : -59.586910678687 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8237e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0874e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8807e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3986e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2787e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7352e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.895308 -269.2650 1 2.0000 -9.894936 -269.2549 2 2.0000 -9.894507 -269.2432 3 2.0000 -9.893653 -269.2200 4 2.0000 -9.890268 -269.1279 5 2.0000 -9.889652 -269.1111 6 2.0000 -9.889606 -269.1099 7 2.0000 -9.888655 -269.0840 8 2.0000 -9.888081 -269.0684 9 2.0000 -9.887302 -269.0472 10 2.0000 -0.763857 -20.7856 11 2.0000 -0.710536 -19.3347 12 2.0000 -0.676254 -18.4018 13 2.0000 -0.649997 -17.6873 14 2.0000 -0.631935 -17.1958 15 2.0000 -0.558374 -15.1941 16 2.0000 -0.533672 -14.5220 17 2.0000 -0.528533 -14.3821 18 2.0000 -0.470804 -12.8112 19 2.0000 -0.443974 -12.0811 20 2.0000 -0.438207 -11.9242 21 2.0000 -0.406842 -11.0707 22 2.0000 -0.396705 -10.7949 23 2.0000 -0.379371 -10.3232 24 2.0000 -0.372471 -10.1354 25 2.0000 -0.361105 -9.8262 26 2.0000 -0.345108 -9.3909 27 2.0000 -0.338123 -9.2008 28 2.0000 -0.328704 -8.9445 29 2.0000 -0.316151 -8.6029 30 2.0000 -0.306455 -8.3391 31 2.0000 -0.298621 -8.1259 32 2.0000 -0.293261 -7.9800 33 2.0000 -0.284719 -7.7476 34 2.0000 -0.253093 -6.8870 35 2.0000 -0.247575 -6.7369 36 2.0000 -0.244731 -6.6595 37 2.0000 -0.205745 -5.5986 38 0.0000 -0.011624 -0.3163 39 0.0000 0.025022 0.6809 40 0.0000 0.042552 1.1579 41 0.0000 0.054668 1.4876 42 0.0000 0.063129 1.7178 43 0.0000 0.078160 2.1268 44 0.0000 0.084051 2.2871 45 0.0000 0.090015 2.4494 46 0.0000 0.095708 2.6044 47 0.0000 0.106617 2.9012 48 0.0000 0.114010 3.1024 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.058460 1 C : 0.079887 2 C : -0.146300 3 C : 0.068173 4 C : -0.015496 5 C : -0.007046 6 C : 0.021373 7 C : -0.101372 8 C : 0.132606 9 C : -0.108426 10 H : -0.004319 11 H : 0.021720 12 H : 0.017853 13 H : 0.006166 14 H : 0.006526 15 H : 0.001000 16 H : 0.013348 17 H : 0.007761 18 H : 0.011013 19 H : 0.008582 20 H : 0.013881 21 H : 0.006903 22 H : -0.005680 23 H : 0.020825 24 H : 0.011270 25 H : -0.001787 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.165051 s : 3.165051 pz : 0.953140 p : 2.861783 px : 0.923363 py : 0.985279 dz2 : 0.004867 d : 0.031626 dxz : 0.007197 dyz : 0.004292 dx2y2 : 0.007631 dxy : 0.007639 1 C s : 2.933682 s : 2.933682 pz : 1.000030 p : 2.953559 px : 0.957921 py : 0.995608 dz2 : 0.007919 d : 0.032872 dxz : 0.008259 dyz : 0.003119 dx2y2 : 0.008510 dxy : 0.005066 2 C s : 3.137989 s : 3.137989 pz : 1.003611 p : 2.969367 px : 0.990841 py : 0.974914 dz2 : 0.007040 d : 0.038944 dxz : 0.008474 dyz : 0.007436 dx2y2 : 0.008511 dxy : 0.007483 3 C s : 2.968141 s : 2.968141 pz : 0.974806 p : 2.932614 px : 0.954056 py : 1.003751 dz2 : 0.004277 d : 0.031071 dxz : 0.005006 dyz : 0.007895 dx2y2 : 0.007218 dxy : 0.006675 4 C s : 3.004375 s : 3.004375 pz : 0.997984 p : 2.978196 px : 1.002795 py : 0.977417 dz2 : 0.005769 d : 0.032925 dxz : 0.005226 dyz : 0.008701 dx2y2 : 0.005719 dxy : 0.007510 5 C s : 2.994545 s : 2.994545 pz : 1.025788 p : 2.980279 px : 0.981674 py : 0.972817 dz2 : 0.006052 d : 0.032222 dxz : 0.005710 dyz : 0.007567 dx2y2 : 0.004504 dxy : 0.008390 6 C s : 3.005157 s : 3.005157 pz : 0.968608 p : 2.942389 px : 0.967065 py : 1.006716 dz2 : 0.005270 d : 0.031081 dxz : 0.008572 dyz : 0.005355 dx2y2 : 0.007112 dxy : 0.004772 7 C s : 3.061079 s : 3.061079 pz : 1.021175 p : 3.000417 px : 0.992791 py : 0.986452 dz2 : 0.007572 d : 0.039876 dxz : 0.008852 dyz : 0.006719 dx2y2 : 0.009339 dxy : 0.007395 8 C s : 2.917399 s : 2.917399 pz : 0.986055 p : 2.917377 px : 0.957410 py : 0.973912 dz2 : 0.008383 d : 0.032618 dxz : 0.007511 dyz : 0.002722 dx2y2 : 0.008881 dxy : 0.005120 9 C s : 3.185827 s : 3.185827 pz : 0.995932 p : 2.890871 px : 0.906417 py : 0.988521 dz2 : 0.007547 d : 0.031728 dxz : 0.004902 dyz : 0.005314 dx2y2 : 0.007159 dxy : 0.006806 10 H s : 0.982193 s : 0.982193 pz : 0.008354 p : 0.022126 px : 0.008336 py : 0.005436 11 H s : 0.955849 s : 0.955849 pz : 0.010219 p : 0.022432 px : 0.006468 py : 0.005745 12 H s : 0.960237 s : 0.960237 pz : 0.004686 p : 0.021909 px : 0.004449 py : 0.012775 13 H s : 0.973249 s : 0.973249 pz : 0.009358 p : 0.020585 px : 0.005355 py : 0.005871 14 H s : 0.971637 s : 0.971637 pz : 0.010862 p : 0.021836 px : 0.004773 py : 0.006201 15 H s : 0.977051 s : 0.977051 pz : 0.008970 p : 0.021950 px : 0.004189 py : 0.008791 16 H s : 0.965140 s : 0.965140 pz : 0.005686 p : 0.021513 px : 0.010355 py : 0.005472 17 H s : 0.970345 s : 0.970345 pz : 0.010057 p : 0.021895 px : 0.005505 py : 0.006333 18 H s : 0.967347 s : 0.967347 pz : 0.005205 p : 0.021640 px : 0.008076 py : 0.008359 19 H s : 0.969454 s : 0.969454 pz : 0.010215 p : 0.021964 px : 0.004983 py : 0.006766 20 H s : 0.963943 s : 0.963943 pz : 0.008843 p : 0.022176 px : 0.008393 py : 0.004940 21 H s : 0.971291 s : 0.971291 pz : 0.005507 p : 0.021806 px : 0.004904 py : 0.011395 22 H s : 0.985149 s : 0.985149 pz : 0.009994 p : 0.020530 px : 0.006184 py : 0.004352 23 H s : 0.956961 s : 0.956961 pz : 0.011766 p : 0.022214 px : 0.004718 py : 0.005731 24 H s : 0.966684 s : 0.966684 pz : 0.004997 p : 0.022046 px : 0.004104 py : 0.012945 25 H s : 0.979664 s : 0.979664 pz : 0.004351 p : 0.022123 px : 0.011987 py : 0.005785 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.050601 1 C : -0.046237 2 C : -0.036828 3 C : -0.040034 4 C : -0.046772 5 C : -0.049427 6 C : -0.043170 7 C : -0.038175 8 C : -0.041078 9 C : -0.049998 10 H : 0.025767 11 H : 0.032091 12 H : 0.034100 13 H : 0.027939 14 H : 0.027016 15 H : 0.024217 16 H : 0.027326 17 H : 0.023029 18 H : 0.027174 19 H : 0.021465 20 H : 0.027665 21 H : 0.025877 22 H : 0.024372 23 H : 0.035907 24 H : 0.032683 25 H : 0.025692 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.880290 s : 2.880290 pz : 1.025157 p : 3.085879 px : 1.020353 py : 1.040369 dz2 : 0.012042 d : 0.084432 dxz : 0.018294 dyz : 0.013182 dx2y2 : 0.019472 dxy : 0.021443 1 C s : 2.844437 s : 2.844437 pz : 1.038246 p : 3.115108 px : 1.032567 py : 1.044295 dz2 : 0.020483 d : 0.086692 dxz : 0.023060 dyz : 0.006981 dx2y2 : 0.022648 dxy : 0.013520 2 C s : 2.850678 s : 2.850678 pz : 1.041432 p : 3.088616 px : 1.016890 py : 1.030295 dz2 : 0.018176 d : 0.097534 dxz : 0.021372 dyz : 0.016857 dx2y2 : 0.024484 dxy : 0.016645 3 C s : 2.851918 s : 2.851918 pz : 1.059121 p : 3.106570 px : 1.015345 py : 1.032105 dz2 : 0.012423 d : 0.081546 dxz : 0.010358 dyz : 0.021608 dx2y2 : 0.018094 dxy : 0.019064 4 C s : 2.847945 s : 2.847945 pz : 1.049620 p : 3.114421 px : 1.033112 py : 1.031689 dz2 : 0.013768 d : 0.084406 dxz : 0.013420 dyz : 0.022998 dx2y2 : 0.012365 dxy : 0.021856 5 C s : 2.848625 s : 2.848625 pz : 1.040798 p : 3.117980 px : 1.035371 py : 1.041811 dz2 : 0.014093 d : 0.082822 dxz : 0.014653 dyz : 0.021659 dx2y2 : 0.009667 dxy : 0.022749 6 C s : 2.850657 s : 2.850657 pz : 1.043481 p : 3.110945 px : 1.028138 py : 1.039326 dz2 : 0.012013 d : 0.081568 dxz : 0.024131 dyz : 0.014849 dx2y2 : 0.017651 dxy : 0.012923 7 C s : 2.848103 s : 2.848103 pz : 1.041231 p : 3.090818 px : 1.020797 py : 1.028789 dz2 : 0.019115 d : 0.099254 dxz : 0.022003 dyz : 0.016307 dx2y2 : 0.025631 dxy : 0.016199 8 C s : 2.842804 s : 2.842804 pz : 1.043667 p : 3.111767 px : 1.024435 py : 1.043665 dz2 : 0.022558 d : 0.086507 dxz : 0.019287 dyz : 0.006703 dx2y2 : 0.024778 dxy : 0.013182 9 C s : 2.880712 s : 2.880712 pz : 1.023622 p : 3.084990 px : 1.021076 py : 1.040292 dz2 : 0.016550 d : 0.084296 dxz : 0.014145 dyz : 0.015220 dx2y2 : 0.018817 dxy : 0.019564 10 H s : 0.907557 s : 0.907557 pz : 0.024380 p : 0.066676 px : 0.026531 py : 0.015765 11 H s : 0.902290 s : 0.902290 pz : 0.032204 p : 0.065619 px : 0.019321 py : 0.014095 12 H s : 0.901359 s : 0.901359 pz : 0.012966 p : 0.064541 px : 0.012878 py : 0.038698 13 H s : 0.906238 s : 0.906238 pz : 0.029286 p : 0.065823 px : 0.017586 py : 0.018951 14 H s : 0.908221 s : 0.908221 pz : 0.031883 p : 0.064764 px : 0.015121 py : 0.017760 15 H s : 0.910872 s : 0.910872 pz : 0.025564 p : 0.064910 px : 0.012716 py : 0.026631 16 H s : 0.908197 s : 0.908197 pz : 0.015980 p : 0.064477 px : 0.031772 py : 0.016725 17 H s : 0.912425 s : 0.912425 pz : 0.030819 p : 0.064546 px : 0.014287 py : 0.019440 18 H s : 0.908173 s : 0.908173 pz : 0.014757 p : 0.064653 px : 0.024659 py : 0.025238 19 H s : 0.913499 s : 0.913499 pz : 0.031250 p : 0.065035 px : 0.014209 py : 0.019576 20 H s : 0.906292 s : 0.906292 pz : 0.027179 p : 0.066043 px : 0.025475 py : 0.013389 21 H s : 0.909271 s : 0.909271 pz : 0.015783 p : 0.064852 px : 0.013827 py : 0.035242 22 H s : 0.909539 s : 0.909539 pz : 0.030992 p : 0.066089 px : 0.020628 py : 0.014470 23 H s : 0.899684 s : 0.899684 pz : 0.035657 p : 0.064408 px : 0.014719 py : 0.014033 24 H s : 0.902770 s : 0.902770 pz : 0.012606 p : 0.064547 px : 0.012773 py : 0.039168 25 H s : 0.907666 s : 0.907666 pz : 0.013286 p : 0.066642 px : 0.036598 py : 0.016757 ***************************** * 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 6.0585 6.0000 -0.0585 4.0027 4.0027 -0.0000 1 C 5.9201 6.0000 0.0799 3.9109 3.9109 -0.0000 2 C 6.1463 6.0000 -0.1463 4.1714 4.1714 0.0000 3 C 5.9318 6.0000 0.0682 4.0190 4.0190 -0.0000 4 C 6.0155 6.0000 -0.0155 4.2049 4.2049 0.0000 5 C 6.0070 6.0000 -0.0070 4.1166 4.1166 0.0000 6 C 5.9786 6.0000 0.0214 4.0432 4.0432 0.0000 7 C 6.1014 6.0000 -0.1014 4.2096 4.2096 0.0000 8 C 5.8674 6.0000 0.1326 3.9263 3.9263 0.0000 9 C 6.1084 6.0000 -0.1084 4.0365 4.0365 -0.0000 10 H 1.0043 1.0000 -0.0043 0.9798 0.9798 -0.0000 11 H 0.9783 1.0000 0.0217 0.9969 0.9969 -0.0000 12 H 0.9821 1.0000 0.0179 0.9782 0.9782 -0.0000 13 H 0.9938 1.0000 0.0062 0.9674 0.9674 0.0000 14 H 0.9935 1.0000 0.0065 0.9725 0.9725 -0.0000 15 H 0.9990 1.0000 0.0010 0.9891 0.9891 -0.0000 16 H 0.9867 1.0000 0.0133 0.9739 0.9739 0.0000 17 H 0.9922 1.0000 0.0078 0.9719 0.9719 0.0000 18 H 0.9890 1.0000 0.0110 0.9731 0.9731 -0.0000 19 H 0.9914 1.0000 0.0086 0.9834 0.9834 -0.0000 20 H 0.9861 1.0000 0.0139 0.9899 0.9899 -0.0000 21 H 0.9931 1.0000 0.0069 0.9740 0.9740 0.0000 22 H 1.0057 1.0000 -0.0057 0.9667 0.9667 0.0000 23 H 0.9792 1.0000 0.0208 0.9800 0.9800 0.0000 24 H 0.9887 1.0000 0.0113 0.9843 0.9843 0.0000 25 H 1.0018 1.0000 -0.0018 0.9798 0.9798 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0380 B( 0-C , 9-C ) : 1.9100 B( 0-C , 10-H ) : 0.9543 B( 1-C , 2-C ) : 1.0379 B( 1-C , 11-H ) : 0.9000 B( 1-C , 12-H ) : 0.9106 B( 2-C , 3-C ) : 1.0422 B( 2-C , 7-C ) : 1.0731 B( 2-C , 13-H ) : 0.9114 B( 3-C , 4-C ) : 1.1159 B( 3-C , 14-H ) : 0.9220 B( 3-C , 15-H ) : 0.9225 B( 4-C , 5-C ) : 1.1424 B( 4-C , 16-H ) : 0.9310 B( 4-C , 17-H ) : 0.9149 B( 5-C , 6-C ) : 1.0911 B( 5-C , 18-H ) : 0.9282 B( 5-C , 19-H ) : 0.9181 B( 6-C , 7-C ) : 1.0596 B( 6-C , 20-H ) : 0.9258 B( 6-C , 21-H ) : 0.9227 B( 7-C , 8-C ) : 1.0637 B( 7-C , 22-H ) : 0.8790 B( 8-C , 9-C ) : 1.0364 B( 8-C , 23-H ) : 0.9029 B( 8-C , 24-H ) : 0.9144 B( 9-C , 25-H ) : 0.9525 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.366 sec Sum of individual times .... 2.127 sec ( 89.9%) SCF preparation .... 0.589 sec ( 24.9%) Fock matrix formation .... 1.303 sec ( 55.1%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.463 sec ( 35.5% of F) XC integration .... 0.895 sec ( 68.6% of F) Basis function eval. .... 0.248 sec ( 27.7% of XC) Density eval. .... 0.162 sec ( 18.1% of XC) XC-Functional eval. .... 0.033 sec ( 3.7% of XC) XC-Potential eval. .... 0.168 sec ( 18.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.010 sec ( 0.4%) Total Energy calculation .... 0.005 sec ( 0.2%) Population analysis .... 0.115 sec ( 4.9%) Orbital Transformation .... 0.014 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.014 sec ( 0.6%) SOSCF solution .... 0.076 sec ( 3.2%) Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 16.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.028700479 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.897033417504 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 26 Number of basis functions ... 220 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 ... -0.260310 0.019727 0.044781 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 : -389.8683329380189662 Eh Basis : AO X Y Z Electronic contribution: -3.554121628 0.274893690 0.485714588 Nuclear contribution : 3.667899745 -0.277961630 -0.416443062 ----------------------------------------- Total Dipole Moment : 0.113778118 -0.003067940 0.069271525 ----------------------------------------- Magnitude (a.u.) : 0.133241948 Magnitude (Debye) : 0.338674116 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.077044 0.037410 0.032305 Rotational constants in MHz : 2309.729540 1121.538545 968.478209 Dipole components along the rotational axes: x,y,z [a.u.] : -0.110336 0.020481 -0.071832 x,y,z [Debye]: -0.280453 0.052058 -0.182583 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 12.9 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 ... 197.503 sec (= 3.292 min) Startup calculation ... 34.834 sec (= 0.581 min) 17.6 % SCF iterations ... 102.813 sec (= 1.714 min) 52.1 % Property calculations ... 0.608 sec (= 0.010 min) 0.3 % SCF Gradient evaluation ... 59.079 sec (= 0.985 min) 29.9 % Geometry relaxation ... 0.169 sec (= 0.003 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 36 seconds 483 msec