***************** * 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 11:59:21 2026 * Host name: algochem-pc1 * Process ID: 31812 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7} *********************************** *************************************** 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 .... 50 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 .... 78 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4841 0.442183 2. B(C 2,C 1) 1.4709 0.464097 3. B(C 3,C 2) 1.4724 0.461548 4. B(C 4,C 3) 1.4677 0.469615 5. B(C 5,C 4) 1.4779 0.452398 6. B(C 5,C 0) 1.3082 0.843823 7. B(H 6,C 0) 1.0851 0.366600 8. B(H 7,C 1) 1.1142 0.329499 9. B(H 8,C 1) 1.1215 0.320808 10. B(H 9,C 2) 1.1325 0.307991 11. B(H 10,C 2) 1.1322 0.308422 12. B(H 11,C 3) 1.1332 0.307258 13. B(H 12,C 3) 1.1328 0.307659 14. B(H 13,C 4) 1.1316 0.309058 15. B(H 14,C 4) 1.1116 0.332678 16. B(H 15,C 5) 1.0806 0.372775 17. A(C 1,C 0,C 5) 124.5403 0.431749 18. A(C 1,C 0,H 6) 116.7557 0.334465 19. A(C 5,C 0,H 6) 118.7041 0.373125 20. A(C 0,C 1,H 8) 104.8061 0.327162 21. A(C 0,C 1,C 2) 115.1712 0.388370 22. A(C 2,C 1,H 8) 113.9908 0.329784 23. A(C 0,C 1,H 7) 104.5422 0.328608 24. A(H 7,C 1,H 8) 103.1903 0.281717 25. A(C 2,C 1,H 7) 113.8677 0.331245 26. A(C 3,C 2,H 9) 112.3994 0.327275 27. A(C 1,C 2,H 9) 106.4750 0.327572 28. A(C 1,C 2,C 3) 120.3606 0.391289 29. A(H 9,C 2,H 10) 100.8884 0.277111 30. A(C 3,C 2,H 10) 107.8828 0.327350 31. A(C 1,C 2,H 10) 106.9837 0.327648 32. A(C 2,C 3,C 4) 120.3231 0.392099 33. A(H 11,C 3,H 12) 100.4456 0.276904 34. A(C 4,C 3,H 12) 107.5700 0.328153 35. A(C 2,C 3,H 12) 107.9250 0.327217 36. A(C 4,C 3,H 11) 106.2891 0.328082 37. A(C 2,C 3,H 11) 112.3930 0.327146 38. A(H 13,C 4,H 14) 102.3676 0.280512 39. A(C 3,C 4,H 14) 114.8124 0.332423 40. A(C 5,C 4,H 13) 104.1454 0.326383 41. A(C 3,C 4,H 13) 112.4808 0.328399 42. A(C 5,C 4,H 14) 105.7179 0.330373 43. A(C 3,C 4,C 5) 115.9020 0.390728 44. A(C 4,C 5,H 15) 117.5701 0.336671 45. A(C 0,C 5,H 15) 119.1948 0.374202 46. A(C 0,C 5,C 4) 123.2350 0.433525 47. D(H 7,C 1,C 0,C 5) -128.4006 0.014425 48. D(H 7,C 1,C 0,H 6) 51.5960 0.014425 49. D(C 2,C 1,C 0,H 6) 177.3131 0.014425 50. D(H 8,C 1,C 0,C 5) 123.3953 0.014425 51. D(C 2,C 1,C 0,C 5) -2.6835 0.014425 52. D(C 3,C 2,C 1,H 7) 120.4588 0.017016 53. D(C 3,C 2,C 1,C 0) -0.2930 0.017016 54. D(H 9,C 2,C 1,H 8) 7.8238 0.017016 55. D(H 9,C 2,C 1,H 7) -110.2126 0.017016 56. D(H 9,C 2,C 1,C 0) 129.0356 0.017016 57. D(C 3,C 2,C 1,H 8) -121.5049 0.017016 58. D(C 4,C 3,C 2,H 10) 128.7827 0.016829 59. D(C 4,C 3,C 2,H 9) -120.8724 0.016829 60. D(H 11,C 3,C 2,C 1) -120.5523 0.016829 61. D(C 4,C 3,C 2,C 1) 5.7775 0.016829 62. D(H 11,C 3,C 2,H 10) 2.4529 0.016829 63. D(H 11,C 3,C 2,H 9) 112.7979 0.016829 64. D(H 13,C 4,C 3,H 11) -119.3758 0.017426 65. D(H 13,C 4,C 3,C 2) 111.5220 0.017426 66. D(C 5,C 4,C 3,H 12) -132.1468 0.017426 67. D(C 5,C 4,C 3,H 11) 120.9560 0.017426 68. D(H 13,C 4,C 3,H 12) -12.4786 0.017426 69. D(C 5,C 4,C 3,C 2) -8.1462 0.017426 70. D(C 0,C 5,C 4,H 14) 133.8727 0.015092 71. D(C 0,C 5,C 4,H 13) -118.6465 0.015092 72. D(C 0,C 5,C 4,C 3) 5.4616 0.015092 73. D(H 15,C 5,C 0,H 6) 0.0001 0.052070 74. D(H 15,C 5,C 0,C 1) 179.9967 0.052070 75. D(C 4,C 5,C 0,H 6) -179.9968 0.052070 76. D(H 15,C 5,C 4,C 3) -174.5353 0.015092 77. D(C 4,C 5,C 0,C 1) -0.0002 0.052070 78. D(H 15,C 5,C 4,H 13) 61.3566 0.015092 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 78 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.694735 1.341369 -0.300805 C -1.487199 0.103257 -0.096739 C -0.696430 -1.111670 0.152847 C 0.774427 -1.049585 0.181027 C 1.463489 0.242897 0.086769 C 0.609270 1.408987 -0.220955 H -1.250285 2.244494 -0.531536 H -2.141481 0.038434 -0.996238 H -2.206807 0.355840 0.725464 H -1.126207 -1.588602 1.085851 H -0.997427 -1.869357 -0.632721 H 1.249857 -1.720833 -0.598416 H 1.126653 -1.556429 1.130964 H 1.983167 0.527513 1.050857 H 2.294765 0.275665 -0.650438 H 1.098943 2.358020 -0.385931 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.312859 2.534820 -0.568439 1 C 6.0000 0 12.011 -2.810399 0.195127 -0.182810 2 C 6.0000 0 12.011 -1.316062 -2.100752 0.288839 3 C 6.0000 0 12.011 1.463455 -1.983428 0.342091 4 C 6.0000 0 12.011 2.765593 0.459009 0.163970 5 C 6.0000 0 12.011 1.151353 2.662600 -0.417544 6 H 1.0000 0 1.008 -2.362696 4.241479 -1.004457 7 H 1.0000 0 1.008 -4.046813 0.072630 -1.882617 8 H 1.0000 0 1.008 -4.170261 0.672440 1.370928 9 H 1.0000 0 1.008 -2.128223 -3.002023 2.051961 10 H 1.0000 0 1.008 -1.884864 -3.532573 -1.195669 11 H 1.0000 0 1.008 2.361887 -3.251903 -1.130842 12 H 1.0000 0 1.008 2.129066 -2.941225 2.137212 13 H 1.0000 0 1.008 3.747643 0.996855 1.985832 14 H 1.0000 0 1.008 4.336477 0.520931 -1.229150 15 H 1.0000 0 1.008 2.076701 4.456012 -0.729304 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484103584052 0.00000000 0.00000000 C 2 1 0 1.470937251580 115.17116081 0.00000000 C 3 2 1 1.472436407480 120.36055391 359.70702700 C 4 3 2 1.467719568151 120.32311263 5.77745672 C 1 2 3 1.308196184236 124.54026128 357.31647030 H 1 2 3 1.085130113160 116.75565255 177.31311572 H 2 1 3 1.114174765400 104.54223123 234.28289074 H 2 1 3 1.121450676027 104.80605979 126.07883565 H 3 2 1 1.132549719160 106.47503918 129.03564789 H 3 2 1 1.132168656430 106.98372418 236.27070613 H 4 3 2 1.133198549528 112.39296396 239.44771107 H 4 3 2 1.132843457580 107.92500847 129.60905927 H 5 4 3 1.131608219696 112.48080150 111.52199218 H 5 4 3 1.111560925388 114.81242822 228.05370864 H 6 1 2 1.080583343659 119.19483156 179.99666106 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.804549328229 0.00000000 0.00000000 C 2 1 0 2.779668565669 115.17116081 0.00000000 C 3 2 1 2.782501559753 120.36055391 359.70702700 C 4 3 2 2.773588025202 120.32311263 5.77745672 C 1 2 3 2.472132517646 124.54026128 357.31647030 H 1 2 3 2.050598733543 116.75565255 177.31311572 H 2 1 3 2.105485171932 104.54223123 234.28289074 H 2 1 3 2.119234650392 104.80605979 126.07883565 H 3 2 1 2.140208802261 106.47503918 129.03564789 H 3 2 1 2.139488698062 106.98372418 236.27070613 H 4 3 2 2.141434913965 112.39296396 239.44771107 H 4 3 2 2.140763887430 107.92500847 129.60905927 H 5 4 3 2.138429626120 112.48080150 111.52199218 H 5 4 3 2.100545730151 114.81242822 228.05370864 H 6 1 2 2.042006584393 119.19483156 179.99666106 --------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2184 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5940 la=0 lb=0: 732 shell pairs la=1 lb=0: 824 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.12 MB left = 4089.88 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 238.443696954035 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.655e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68086 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4255 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.0 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 .... 404 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 134 Nuclear Repulsion ENuc .... 238.4436969540 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 ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 45.994132526 EX = -33.669657798 EC = -1.505964864 EX+EC = -35.175622662 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 8.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -233.9386140499438795 0.00e+00 1.22e-02 6.03e-02 1.43e-01 0.700 0.1 2 -234.0280720440894413 -8.95e-02 9.04e-03 3.56e-02 6.57e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.0577282141526041 -2.97e-02 3.86e-03 1.32e-02 1.80e-02 0.700 0.1 4 -234.0756042552060592 -1.79e-02 6.11e-03 1.96e-02 1.10e-02 0.000 0.1 5 -234.1168793613083210 -4.13e-02 1.63e-03 6.78e-03 5.88e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -234.1173200140441679 -4.41e-04 6.56e-04 3.21e-03 1.46e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -234.1173513704152072 -3.14e-05 4.59e-04 2.29e-03 3.09e-04 0.1 8 -234.1173520638956518 -6.93e-07 8.82e-05 4.87e-04 3.00e-04 0.1 9 -234.1173540125847978 -1.95e-06 1.04e-04 5.17e-04 8.06e-05 0.1 10 -234.1173541725209191 -1.60e-07 3.10e-05 1.51e-04 3.71e-05 0.1 11 -234.1173542389569491 -6.64e-08 1.62e-05 1.09e-04 2.76e-05 0.1 12 -234.1173542270445012 1.19e-08 9.83e-06 6.91e-05 4.69e-05 0.1 13 -234.1173542442711266 -1.72e-08 4.49e-06 2.35e-05 5.34e-06 0.1 14 -234.1173542442737983 -2.67e-12 2.69e-06 1.18e-05 6.52e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.11735424557898 Eh -6370.65709 eV Components: Nuclear Repulsion : 238.44369695403483 Eh 6488.38286 eV Electronic Energy : -472.56105119961381 Eh -12859.03994 eV One Electron Energy: -786.37828159401170 Eh -21398.44092 eV Two Electron Energy: 313.81723039439788 Eh 8539.40097 eV Virial components: Potential Energy : -465.83015732776147 Eh -12675.88301 eV Kinetic Energy : 231.71280308218249 Eh 6305.22592 eV Virial Ratio : 2.01037729090241 DFT components: N(Alpha) : 23.000000569087 electrons N(Beta) : 23.000000569087 electrons N(Total) : 46.000001138174 electrons E(X) : -34.463198229006 Eh E(C) : -1.516739825746 Eh E(XC) : -35.979938054752 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6716e-12 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1758e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6927e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4604e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5250e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7445e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.889607 -269.1099 1 2.0000 -9.889592 -269.1095 2 2.0000 -9.889417 -269.1047 3 2.0000 -9.889134 -269.0970 4 2.0000 -9.873474 -268.6709 5 2.0000 -9.872758 -268.6514 6 2.0000 -0.756954 -20.5978 7 2.0000 -0.672490 -18.2994 8 2.0000 -0.666809 -18.1448 9 2.0000 -0.552075 -15.0227 10 2.0000 -0.533382 -14.5141 11 2.0000 -0.444741 -12.1020 12 2.0000 -0.422807 -11.5052 13 2.0000 -0.407867 -11.0986 14 2.0000 -0.380745 -10.3606 15 2.0000 -0.370674 -10.0866 16 2.0000 -0.345742 -9.4081 17 2.0000 -0.334615 -9.1053 18 2.0000 -0.323466 -8.8020 19 2.0000 -0.283514 -7.7148 20 2.0000 -0.264927 -7.2090 21 2.0000 -0.245731 -6.6867 22 2.0000 -0.200150 -5.4464 23 0.0000 0.010390 0.2827 24 0.0000 0.020097 0.5469 25 0.0000 0.035085 0.9547 26 0.0000 0.062267 1.6944 27 0.0000 0.071610 1.9486 28 0.0000 0.092075 2.5055 29 0.0000 0.106025 2.8851 30 0.0000 0.108621 2.9557 31 0.0000 0.140565 3.8250 32 0.0000 0.152930 4.1614 33 0.0000 0.194520 5.2931 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.133504 1 C : 0.084669 2 C : -0.001802 3 C : 0.002764 4 C : 0.072708 5 C : -0.116723 6 H : -0.018217 7 H : 0.017431 8 H : 0.020928 9 H : 0.014405 10 H : 0.013668 11 H : 0.016512 12 H : 0.011397 13 H : 0.021444 14 H : 0.015091 15 H : -0.020770 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.184404 s : 3.184404 pz : 1.026181 p : 2.913533 px : 0.974077 py : 0.913275 dz2 : 0.002159 d : 0.035567 dxz : 0.008399 dyz : 0.002729 dx2y2 : 0.009405 dxy : 0.012875 1 C s : 2.871064 s : 2.871064 pz : 0.996553 p : 3.007916 px : 1.041609 py : 0.969754 dz2 : 0.004449 d : 0.036351 dxz : 0.009124 dyz : 0.006786 dx2y2 : 0.007899 dxy : 0.008094 2 C s : 2.946851 s : 2.946851 pz : 1.023691 p : 3.019610 px : 0.969682 py : 1.026237 dz2 : 0.004196 d : 0.035341 dxz : 0.007676 dyz : 0.006819 dx2y2 : 0.008167 dxy : 0.008482 3 C s : 2.944219 s : 2.944219 pz : 1.022620 p : 3.017547 px : 0.975464 py : 1.019463 dz2 : 0.004317 d : 0.035469 dxz : 0.007402 dyz : 0.006817 dx2y2 : 0.007932 dxy : 0.009001 4 C s : 2.880146 s : 2.880146 pz : 1.001272 p : 3.010482 px : 1.036293 py : 0.972917 dz2 : 0.004602 d : 0.036665 dxz : 0.008285 dyz : 0.007419 dx2y2 : 0.008319 dxy : 0.008041 5 C s : 3.183591 s : 3.183591 pz : 1.024172 p : 2.897412 px : 0.983256 py : 0.889984 dz2 : 0.002541 d : 0.035720 dxz : 0.008596 dyz : 0.002253 dx2y2 : 0.009947 dxy : 0.012383 6 H s : 0.995311 s : 0.995311 pz : 0.005543 p : 0.022906 px : 0.006789 py : 0.010574 7 H s : 0.959794 s : 0.959794 pz : 0.010522 p : 0.022775 px : 0.007769 py : 0.004484 8 H s : 0.956616 s : 0.956616 pz : 0.009454 p : 0.022456 px : 0.008165 py : 0.004837 9 H s : 0.963668 s : 0.963668 pz : 0.010399 p : 0.021927 px : 0.005150 py : 0.006379 10 H s : 0.964032 s : 0.964032 pz : 0.008907 p : 0.022300 px : 0.005113 py : 0.008280 11 H s : 0.961461 s : 0.961461 pz : 0.008974 p : 0.022026 px : 0.005424 py : 0.007628 12 H s : 0.966418 s : 0.966418 pz : 0.010583 p : 0.022185 px : 0.005287 py : 0.006315 13 H s : 0.956242 s : 0.956242 pz : 0.010786 p : 0.022314 px : 0.006663 py : 0.004865 14 H s : 0.962174 s : 0.962174 pz : 0.009023 p : 0.022735 px : 0.009514 py : 0.004197 15 H s : 0.997636 s : 0.997636 pz : 0.005410 p : 0.023134 px : 0.006230 py : 0.011494 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.060419 1 C : -0.052893 2 C : -0.059344 3 C : -0.059390 4 C : -0.053745 5 C : -0.060656 6 H : 0.021577 7 H : 0.037673 8 H : 0.039183 9 H : 0.035821 10 H : 0.038933 11 H : 0.036701 12 H : 0.038069 13 H : 0.040344 14 H : 0.036204 15 H : 0.021942 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.858413 s : 2.858413 pz : 1.001046 p : 3.107171 px : 1.087747 py : 1.018377 dz2 : 0.005657 d : 0.094836 dxz : 0.017826 dyz : 0.005400 dx2y2 : 0.027824 dxy : 0.038129 1 C s : 2.824763 s : 2.824763 pz : 1.053122 p : 3.132938 px : 1.038719 py : 1.041097 dz2 : 0.012255 d : 0.095191 dxz : 0.025918 dyz : 0.013425 dx2y2 : 0.018716 dxy : 0.024878 2 C s : 2.826941 s : 2.826941 pz : 1.067046 p : 3.138951 px : 1.033153 py : 1.038752 dz2 : 0.011985 d : 0.093452 dxz : 0.016453 dyz : 0.018785 dx2y2 : 0.023613 dxy : 0.022616 3 C s : 2.826591 s : 2.826591 pz : 1.067357 p : 3.138952 px : 1.032897 py : 1.038698 dz2 : 0.012474 d : 0.093848 dxz : 0.016146 dyz : 0.018070 dx2y2 : 0.023671 dxy : 0.023487 4 C s : 2.824649 s : 2.824649 pz : 1.052522 p : 3.133027 px : 1.039450 py : 1.041055 dz2 : 0.012898 d : 0.096070 dxz : 0.023445 dyz : 0.014899 dx2y2 : 0.020223 dxy : 0.024604 5 C s : 2.856210 s : 2.856210 pz : 0.999949 p : 3.108870 px : 1.088642 py : 1.020279 dz2 : 0.006431 d : 0.095575 dxz : 0.018294 dyz : 0.004495 dx2y2 : 0.029090 dxy : 0.037266 6 H s : 0.908808 s : 0.908808 pz : 0.017263 p : 0.069615 px : 0.019124 py : 0.033227 7 H s : 0.897577 s : 0.897577 pz : 0.029981 p : 0.064749 px : 0.021822 py : 0.012946 8 H s : 0.897412 s : 0.897412 pz : 0.026201 p : 0.063405 px : 0.023066 py : 0.014137 9 H s : 0.903104 s : 0.903104 pz : 0.029116 p : 0.061075 px : 0.014877 py : 0.017082 10 H s : 0.899627 s : 0.899627 pz : 0.024427 p : 0.061439 px : 0.013630 py : 0.023383 11 H s : 0.902226 s : 0.902226 pz : 0.024311 p : 0.061073 px : 0.015644 py : 0.021119 12 H s : 0.900752 s : 0.900752 pz : 0.029676 p : 0.061179 px : 0.014205 py : 0.017298 13 H s : 0.897518 s : 0.897518 pz : 0.030408 p : 0.062139 px : 0.017728 py : 0.014003 14 H s : 0.898843 s : 0.898843 pz : 0.024892 p : 0.064952 px : 0.027591 py : 0.012469 15 H s : 0.907686 s : 0.907686 pz : 0.016932 p : 0.070372 px : 0.017822 py : 0.035619 ***************************** * 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 6.1335 6.0000 -0.1335 4.0604 4.0604 0.0000 1 C 5.9153 6.0000 0.0847 4.0077 4.0077 -0.0000 2 C 6.0018 6.0000 -0.0018 4.1793 4.1793 -0.0000 3 C 5.9972 6.0000 0.0028 4.1773 4.1773 -0.0000 4 C 5.9273 6.0000 0.0727 4.0121 4.0121 0.0000 5 C 6.1167 6.0000 -0.1167 4.0551 4.0551 0.0000 6 H 1.0182 1.0000 -0.0182 0.9801 0.9801 -0.0000 7 H 0.9826 1.0000 0.0174 0.9740 0.9740 -0.0000 8 H 0.9791 1.0000 0.0209 0.9741 0.9741 -0.0000 9 H 0.9856 1.0000 0.0144 0.9693 0.9693 -0.0000 10 H 0.9863 1.0000 0.0137 0.9686 0.9686 -0.0000 11 H 0.9835 1.0000 0.0165 0.9691 0.9691 -0.0000 12 H 0.9886 1.0000 0.0114 0.9686 0.9686 -0.0000 13 H 0.9786 1.0000 0.0214 0.9726 0.9726 0.0000 14 H 0.9849 1.0000 0.0151 0.9743 0.9743 0.0000 15 H 1.0208 1.0000 -0.0208 0.9802 0.9802 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0517 B( 0-C , 5-C ) : 1.9117 B( 0-C , 6-H ) : 0.9639 B( 1-C , 2-C ) : 1.1291 B( 1-C , 7-H ) : 0.9008 B( 1-C , 8-H ) : 0.9010 B( 2-C , 3-C ) : 1.1526 B( 2-C , 9-H ) : 0.9199 B( 2-C , 10-H ) : 0.9158 B( 3-C , 4-C ) : 1.1297 B( 3-C , 11-H ) : 0.9209 B( 3-C , 12-H ) : 0.9155 B( 4-C , 5-C ) : 1.0532 B( 4-C , 13-H ) : 0.8931 B( 4-C , 14-H ) : 0.9067 B( 5-C , 15-H ) : 0.9670 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.589 sec Sum of individual times .... 1.505 sec ( 94.7%) SCF preparation .... 0.430 sec ( 27.1%) Fock matrix formation .... 0.955 sec ( 60.1%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.248 sec ( 26.0% of F) XC integration .... 0.716 sec ( 75.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.182 sec ( 25.5% of XC) Density eval. .... 0.092 sec ( 12.8% of XC) XC-Functional eval. .... 0.034 sec ( 4.7% of XC) XC-Potential eval. .... 0.118 sec ( 16.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.015 sec ( 1.0%) Total Energy calculation .... 0.009 sec ( 0.6%) Population analysis .... 0.005 sec ( 0.3%) Orbital Transformation .... 0.007 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.041 sec ( 2.6%) SOSCF solution .... 0.041 sec ( 2.6%) Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013160132 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.130514377879 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000184750 0.000313408 -0.000070391 2 C : -0.000368128 0.000005619 -0.000020096 3 C : -0.000177043 -0.000295496 0.000038836 4 C : 0.000198235 -0.000279240 0.000050638 5 C : 0.000363497 0.000040788 0.000030636 6 C : 0.000165288 0.000332229 -0.000047370 7 H : -0.000051640 0.000097823 -0.000023328 8 H : -0.000103076 0.000002177 -0.000034774 9 H : -0.000107090 0.000012274 0.000022659 10 H : -0.000058114 -0.000088961 0.000043824 11 H : -0.000051151 -0.000098327 -0.000017181 12 H : 0.000064884 -0.000093399 -0.000016131 13 H : 0.000057684 -0.000085206 0.000044998 14 H : 0.000100821 0.000021834 0.000035588 15 H : 0.000105676 0.000012294 -0.000020714 16 H : 0.000044908 0.000102181 -0.000017193 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 ... 0.0009553550 RMS gradient ... 0.0001378936 MAX gradient ... 0.0003681283 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.031383009 -0.002533060 0.003086985 2 C : 0.027657461 -0.042323491 0.007414181 3 C : 0.043616679 0.057419214 -0.001033544 4 C : -0.046679621 0.054079182 -0.012869207 5 C : -0.031499995 -0.046174650 -0.012113347 6 C : -0.025658425 -0.000004928 0.000556769 7 H : 0.008134051 -0.010108288 0.002263233 8 H : 0.001500680 0.005689543 -0.001042630 9 H : -0.001699070 0.006327920 0.001578628 10 H : -0.010615184 -0.004308357 0.007600704 11 H : -0.003213255 -0.006878046 -0.008249813 12 H : 0.011785205 -0.005729639 -0.005545954 13 H : 0.003221727 -0.005020437 0.009967793 14 H : 0.001946993 0.005883680 0.005975701 15 H : -0.001300882 0.006850109 0.000581214 16 H : -0.008579375 -0.013168752 0.001829287 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001184520 0.0000211563 -0.0001168615 Norm of the Cartesian gradient ... 0.1388939798 RMS gradient ... 0.0200476192 MAX gradient ... 0.0574192142 ------- TIMINGS ------- Total SCF gradient time .... 0.346 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 3.1%) RI-J Coulomb gradient .... 0.080 sec ( 23.2%) XC gradient .... 0.215 sec ( 62.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.130514378 Eh Current gradient norm .... 0.138893980 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 .... 0.973419910 Lowest eigenvalues of augmented Hessian: -0.023397497 0.016052091 0.017080496 0.025938583 0.029232240 Length of the computed step .... 0.235281486 The final length of the internal step .... 0.235281486 Converting the step to Cartesian space: Initial RMS(Int)= 0.0266403823 Transforming coordinates: Iter 0: RMS(Cart)= 0.0436972058 RMS(Int)= 1.0052239726 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0121560102 0.0001000000 NO MAX gradient 0.0491746320 0.0003000000 NO RMS step 0.0266403823 0.0020000000 NO MAX step 0.0977311028 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0517 Max(Angles) 1.59 Max(Dihed) 2.27 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4841 -0.016406 0.0187 1.5028 2. B(C 2,C 1) 1.4709 -0.047276 0.0508 1.5217 3. B(C 3,C 2) 1.4724 -0.047928 0.0517 1.5242 4. B(C 4,C 3) 1.4677 -0.047994 0.0515 1.5193 5. B(C 5,C 4) 1.4779 -0.019735 0.0225 1.5004 6. B(C 5,C 0) 1.3082 -0.049175 0.0303 1.3385 7. B(H 6,C 0) 1.0851 -0.013058 0.0177 1.1028 8. B(H 7,C 1) 1.1142 -0.000370 0.0006 1.1147 9. B(H 8,C 1) 1.1215 0.003672 -0.0056 1.1158 10. B(H 9,C 2) 1.1325 0.012105 -0.0193 1.1132 11. B(H 10,C 2) 1.1322 0.011180 -0.0178 1.1143 12. B(H 11,C 3) 1.1332 0.012151 -0.0194 1.1138 13. B(H 12,C 3) 1.1328 0.011608 -0.0186 1.1143 14. B(H 13,C 4) 1.1316 0.007465 -0.0119 1.1197 15. B(H 14,C 4) 1.1116 -0.001157 0.0017 1.1133 16. B(H 15,C 5) 1.0806 -0.015733 0.0210 1.1016 17. A(C 1,C 0,C 5) 124.54 0.000113 0.06 124.60 18. A(C 1,C 0,H 6) 116.76 0.001638 -0.29 116.47 19. A(C 5,C 0,H 6) 118.70 -0.001751 0.23 118.93 20. A(C 0,C 1,H 8) 104.81 -0.002338 0.82 105.62 21. A(C 0,C 1,C 2) 115.17 -0.003834 0.70 115.88 22. A(C 2,C 1,H 8) 113.99 0.005570 -1.20 112.79 23. A(C 0,C 1,H 7) 104.54 -0.004251 1.12 105.66 24. A(H 7,C 1,H 8) 103.19 -0.001228 -0.22 102.97 25. A(C 2,C 1,H 7) 113.87 0.005200 -1.04 112.83 26. A(C 3,C 2,H 9) 112.40 0.004137 -1.19 111.21 27. A(C 1,C 2,H 9) 106.48 -0.005849 1.02 107.50 28. A(C 1,C 2,C 3) 120.36 0.004007 -0.85 119.51 29. A(H 9,C 2,H 10) 100.89 -0.000464 0.39 101.28 30. A(C 3,C 2,H 10) 107.88 -0.000919 0.40 108.29 31. A(C 1,C 2,H 10) 106.98 -0.001837 0.50 107.48 32. A(C 2,C 3,C 4) 120.32 0.004194 -0.82 119.51 33. A(H 11,C 3,H 12) 100.45 -0.000594 0.47 100.91 34. A(C 4,C 3,H 12) 107.57 -0.001630 0.51 108.08 35. A(C 2,C 3,H 12) 107.93 -0.002292 0.58 108.50 36. A(C 4,C 3,H 11) 106.29 -0.006147 0.99 107.28 37. A(C 2,C 3,H 11) 112.39 0.005466 -1.44 110.95 38. A(H 13,C 4,H 14) 102.37 0.000731 -0.12 102.25 39. A(C 3,C 4,H 14) 114.81 0.007581 -1.59 113.23 40. A(C 5,C 4,H 13) 104.15 -0.004010 1.14 105.28 41. A(C 3,C 4,H 13) 112.48 0.003289 -0.48 112.00 42. A(C 5,C 4,H 14) 105.72 -0.007477 0.98 106.70 43. A(C 3,C 4,C 5) 115.90 -0.001214 0.29 116.19 44. A(C 4,C 5,H 15) 117.57 0.003299 -0.55 117.02 45. A(C 0,C 5,H 15) 119.19 -0.000091 -0.01 119.19 46. A(C 0,C 5,C 4) 123.24 -0.003208 0.56 123.79 47. D(H 7,C 1,C 0,C 5) -128.40 -0.000713 -0.31 -128.72 48. D(H 7,C 1,C 0,H 6) 51.60 -0.000838 0.05 51.65 49. D(C 2,C 1,C 0,H 6) 177.31 0.000074 0.04 177.35 50. D(H 8,C 1,C 0,C 5) 123.40 0.003019 -0.77 122.62 51. D(C 2,C 1,C 0,C 5) -2.68 0.000200 -0.33 -3.01 52. D(C 3,C 2,C 1,H 7) 120.46 -0.004769 1.58 122.04 53. D(C 3,C 2,C 1,C 0) -0.29 -0.000151 0.34 0.05 54. D(H 9,C 2,C 1,H 8) 7.82 0.005153 -1.80 6.03 55. D(H 9,C 2,C 1,H 7) -110.21 -0.001185 0.15 -110.06 56. D(H 9,C 2,C 1,C 0) 129.04 0.003433 -1.10 127.94 57. D(C 3,C 2,C 1,H 8) -121.50 0.001569 -0.36 -121.87 58. D(C 4,C 3,C 2,H 10) 128.78 -0.000127 0.40 129.19 59. D(C 4,C 3,C 2,H 9) -120.87 0.000862 0.51 -120.37 60. D(H 11,C 3,C 2,C 1) -120.55 -0.000204 0.77 -119.79 61. D(C 4,C 3,C 2,C 1) 5.78 0.000192 -0.01 5.77 62. D(H 11,C 3,C 2,H 10) 2.45 -0.000523 1.17 3.63 63. D(H 11,C 3,C 2,H 9) 112.80 0.000465 1.28 114.08 64. D(H 13,C 4,C 3,H 11) -119.38 0.001996 -0.90 -120.28 65. D(H 13,C 4,C 3,C 2) 111.52 -0.003343 0.88 112.41 66. D(C 5,C 4,C 3,H 12) -132.15 0.001779 -1.12 -133.27 67. D(C 5,C 4,C 3,H 11) 120.96 0.005681 -2.27 118.69 68. D(H 13,C 4,C 3,H 12) -12.48 -0.001905 0.24 -12.24 69. D(C 5,C 4,C 3,C 2) -8.15 0.000341 -0.48 -8.63 70. D(C 0,C 5,C 4,H 14) 133.87 0.002085 -0.45 133.42 71. D(C 0,C 5,C 4,H 13) -118.65 -0.001253 0.19 -118.45 72. D(C 0,C 5,C 4,C 3) 5.46 -0.000850 0.63 6.09 73. D(H 15,C 5,C 0,H 6) 0.00 -0.000409 -0.02 -0.02 74. D(H 15,C 5,C 0,C 1) 180.00 -0.000537 0.35 180.35 75. D(C 4,C 5,C 0,H 6) -180.00 0.000471 -0.55 -180.54 76. D(H 15,C 5,C 4,C 3) -174.54 0.000016 0.11 -174.43 77. D(C 4,C 5,C 0,C 1) -0.00 0.000343 -0.17 -0.17 78. D(H 15,C 5,C 4,H 13) 61.36 -0.000386 -0.33 61.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.353 %) Internal coordinates : 0.000 s ( 0.457 %) B/P matrices and projection : 0.000 s ( 9.214 %) Hessian update/contruction : 0.000 s ( 3.445 %) Making the step : 0.000 s ( 7.968 %) Converting the step to Cartesian: 0.000 s ( 0.975 %) Storing new data : 0.000 s ( 0.457 %) Checking convergence : 0.000 s ( 0.415 %) Final printing : 0.004 s (76.676 %) Total time : 0.005 s Time for energy+gradient : 4.757 s Time for complete geometry iter : 5.393 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.712334 1.370103 -0.312898 C -1.518705 0.119172 -0.104948 C -0.720464 -1.149899 0.155754 C 0.802003 -1.085476 0.191568 C 1.496617 0.262537 0.098432 C 0.621531 1.437415 -0.225507 H -1.278749 2.286900 -0.547277 H -2.182228 0.036873 -0.996904 H -2.234243 0.356157 0.717771 H -1.125761 -1.615358 1.082221 H -1.020729 -1.898211 -0.613415 H 1.246817 -1.741058 -0.591245 H 1.155732 -1.593434 1.118117 H 2.014252 0.534389 1.053385 H 2.333662 0.275253 -0.635452 H 1.122600 2.404638 -0.389602 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.346116 2.589120 -0.591291 1 C 6.0000 0 12.011 -2.869937 0.225203 -0.198322 2 C 6.0000 0 12.011 -1.361481 -2.172995 0.294333 3 C 6.0000 0 12.011 1.515566 -2.051253 0.362010 4 C 6.0000 0 12.011 2.828196 0.496124 0.186009 5 C 6.0000 0 12.011 1.174523 2.716321 -0.426146 6 H 1.0000 0 1.008 -2.416485 4.321614 -1.034203 7 H 1.0000 0 1.008 -4.123813 0.069679 -1.883875 8 H 1.0000 0 1.008 -4.222108 0.673039 1.356390 9 H 1.0000 0 1.008 -2.127380 -3.052584 2.045101 10 H 1.0000 0 1.008 -1.928897 -3.587100 -1.159186 11 H 1.0000 0 1.008 2.356142 -3.290123 -1.117292 12 H 1.0000 0 1.008 2.184017 -3.011154 2.112935 13 H 1.0000 0 1.008 3.806384 1.009849 1.990609 14 H 1.0000 0 1.008 4.409983 0.520153 -1.200830 15 H 1.0000 0 1.008 2.121407 4.544107 -0.736242 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502766121731 0.00000000 0.00000000 C 2 1 0 1.521741308795 115.87683885 0.00000000 C 3 2 1 1.524250488246 119.51960010 0.04042355 C 4 3 2 1.519310197263 119.51920923 5.77532994 C 1 2 3 1.338418079491 124.58265090 356.99061937 H 1 2 3 1.102848544074 116.47504433 177.35500521 H 2 1 3 1.114729261104 105.67194732 234.28983084 H 2 1 3 1.115805422160 105.62479524 125.62757056 H 3 2 1 1.113219559179 107.47524646 127.92790863 H 3 2 1 1.114338455185 107.48361928 236.23612200 H 4 3 2 1.113751642671 110.94818473 240.20483959 H 4 3 2 1.114288795759 108.50254913 130.21287761 H 5 4 3 1.119725281457 111.99242719 112.40446407 H 5 4 3 1.113279879625 113.22193288 227.35897776 H 6 1 2 1.101597930222 119.19219971 180.35102505 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839816413406 0.00000000 0.00000000 C 2 1 0 2.875674320298 115.87683885 0.00000000 C 3 2 1 2.880415982281 119.51960010 0.04042355 C 4 3 2 2.871080185300 119.51920923 5.77532994 C 1 2 3 2.529243622927 124.58265090 356.99061937 H 1 2 3 2.084081715494 116.47504433 177.35500521 H 2 1 3 2.106533016954 105.67194732 234.28983084 H 2 1 3 2.108566666626 105.62479524 125.62757056 H 3 2 1 2.103680093772 107.47524646 127.92790863 H 3 2 1 2.105794500796 107.48361928 236.23612200 H 4 3 2 2.104685585853 110.94818473 240.20483959 H 4 3 2 2.105700658082 108.50254913 130.21287761 H 5 4 3 2.115974127181 111.99242719 112.40446407 H 5 4 3 2.103794082896 113.22193288 227.35897776 H 6 1 2 2.081718397813 119.19219971 180.35102505 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5869 la=0 lb=0: 732 shell pairs la=1 lb=0: 821 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.906992836176 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.768e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68146 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4259 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1298157643400089 0.00e+00 2.39e-03 1.46e-02 1.24e-02 0.700 0.1 2 -234.1305545410882303 -7.39e-04 2.08e-03 1.25e-02 8.97e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1310797047176777 -5.25e-04 1.60e-03 9.86e-03 6.11e-03 0.700 0.1 4 -234.1314395711177383 -3.60e-04 3.81e-03 2.36e-02 4.52e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1322743937468260 -8.35e-04 1.27e-04 6.36e-04 6.03e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1322768201030442 -2.43e-06 9.17e-05 5.13e-04 1.25e-04 0.1 7 -234.1322762593104301 5.61e-07 5.77e-05 2.52e-04 1.86e-04 0.1 8 -234.1322772438526556 -9.85e-07 6.06e-06 5.01e-05 7.05e-06 0.1 9 -234.1322772432747286 5.78e-10 3.99e-06 4.00e-05 1.85e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13227724677958 Eh -6371.06316 eV Components: Nuclear Repulsion : 233.90699283617622 Eh 6364.93286 eV Electronic Energy : -468.03927008295580 Eh -12735.99602 eV One Electron Energy: -777.43032306170687 Eh -21154.95459 eV Two Electron Energy: 309.39105297875108 Eh 8418.95856 eV Virial components: Potential Energy : -465.45949148534436 Eh -12665.79668 eV Kinetic Energy : 231.32721423856478 Eh 6294.73352 eV Virial Ratio : 2.01212595334902 DFT components: N(Alpha) : 23.000010155445 electrons N(Beta) : 23.000010155445 electrons N(Total) : 46.000020310890 electrons E(X) : -34.380896025497 Eh E(C) : -1.508859584933 Eh E(XC) : -35.889755610430 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7793e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0048e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9929e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.0261e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8516e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2302e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012932793 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.145210039483 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000191568 0.000324344 -0.000073922 2 C : -0.000375205 0.000007893 -0.000021653 3 C : -0.000181556 -0.000304113 0.000039600 4 C : 0.000203357 -0.000287427 0.000052286 5 C : 0.000371153 0.000043410 0.000031035 6 C : 0.000169902 0.000342723 -0.000048793 7 H : -0.000050187 0.000094916 -0.000023084 8 H : -0.000102148 0.000002071 -0.000034850 9 H : -0.000106276 0.000012307 0.000022693 10 H : -0.000057387 -0.000089711 0.000045461 11 H : -0.000051218 -0.000099485 -0.000018544 12 H : 0.000064368 -0.000094774 -0.000017537 13 H : 0.000057765 -0.000085608 0.000046459 14 H : 0.000100822 0.000022170 0.000037331 15 H : 0.000104542 0.000011849 -0.000019744 16 H : 0.000043637 0.000099435 -0.000016737 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 ... 0.0009774884 RMS gradient ... 0.0001410883 MAX gradient ... 0.0003752054 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005102697 -0.000867731 0.000966036 2 C : 0.006035705 -0.021723041 0.004706395 3 C : 0.018516201 0.018841687 0.002129876 4 C : -0.019225685 0.017546415 -0.005320172 5 C : -0.008088188 -0.023120445 -0.004540362 6 C : -0.003165034 0.001447787 0.001180286 7 H : 0.000992050 -0.000274682 -0.000026905 8 H : -0.000491376 0.004672972 -0.000598033 9 H : -0.000958303 0.004559164 -0.001028208 10 H : -0.005195327 -0.002544829 -0.001203464 11 H : -0.001987940 -0.002337323 -0.000172965 12 H : 0.005891320 -0.002093194 0.002203313 13 H : 0.001739247 -0.002669614 0.000500706 14 H : 0.001313467 0.003991630 0.000455393 15 H : 0.000771629 0.005310820 0.000848630 16 H : -0.001250464 -0.000739616 -0.000100527 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001490976 0.0000120284 -0.0000727505 Norm of the Cartesian gradient ... 0.0528674191 RMS gradient ... 0.0076307547 MAX gradient ... 0.0231204454 ------- TIMINGS ------- Total SCF gradient time .... 0.369 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 5.1%) RI-J Coulomb gradient .... 0.108 sec ( 29.3%) XC gradient .... 0.210 sec ( 57.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.145210039 Eh Current gradient norm .... 0.052867419 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 .... 0.985976062 Lowest eigenvalues of augmented Hessian: -0.004006168 0.016054204 0.017127535 0.025937103 0.029226729 Length of the computed step .... 0.169260505 The final length of the internal step .... 0.169260505 Converting the step to Cartesian space: Initial RMS(Int)= 0.0191649783 Transforming coordinates: Iter 0: RMS(Cart)= 0.0208561476 RMS(Int)= 0.0191489757 done Storing new coordinates .... done The predicted energy change is .... -0.002060471 Previously predicted energy change .... -0.012346361 Actually observed energy change .... -0.014695662 Ratio of predicted to observed change .... 1.190282875 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0146956616 0.0000050000 NO RMS gradient 0.0034348395 0.0001000000 NO MAX gradient 0.0137563949 0.0003000000 NO RMS step 0.0191649783 0.0020000000 NO MAX step 0.0565313134 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0241 Max(Angles) 1.87 Max(Dihed) 3.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5028 -0.001720 0.0031 1.5059 2. B(C 2,C 1) 1.5217 -0.012660 0.0218 1.5436 3. B(C 3,C 2) 1.5243 -0.013756 0.0241 1.5483 4. B(C 4,C 3) 1.5193 -0.012944 0.0224 1.5418 5. B(C 5,C 4) 1.5003 -0.002628 0.0050 1.5053 6. B(C 5,C 0) 1.3384 -0.008388 0.0084 1.3468 7. B(H 6,C 0) 1.1028 -0.000732 0.0021 1.1049 8. B(H 7,C 1) 1.1147 0.000427 -0.0009 1.1138 9. B(H 8,C 1) 1.1158 0.000824 -0.0020 1.1138 10. B(H 9,C 2) 1.1132 0.001956 -0.0052 1.1081 11. B(H 10,C 2) 1.1143 0.002223 -0.0057 1.1086 12. B(H 11,C 3) 1.1138 0.002034 -0.0054 1.1084 13. B(H 12,C 3) 1.1143 0.002187 -0.0057 1.1086 14. B(H 13,C 4) 1.1197 0.001965 -0.0049 1.1148 15. B(H 14,C 4) 1.1133 0.000081 -0.0001 1.1132 16. B(H 15,C 5) 1.1016 -0.001203 0.0031 1.1047 17. A(C 1,C 0,C 5) 124.58 -0.000226 -0.01 124.57 18. A(C 1,C 0,H 6) 116.48 0.000850 -0.17 116.31 19. A(C 5,C 0,H 6) 118.94 -0.000625 0.18 119.12 20. A(C 0,C 1,H 8) 105.62 -0.002482 1.02 106.65 21. A(C 0,C 1,C 2) 115.88 -0.001483 0.47 116.34 22. A(C 2,C 1,H 8) 112.78 0.004472 -1.45 111.33 23. A(C 0,C 1,H 7) 105.67 -0.003685 1.27 106.94 24. A(H 7,C 1,H 8) 102.94 -0.001783 0.35 103.29 25. A(C 2,C 1,H 7) 112.81 0.004204 -1.35 111.46 26. A(C 3,C 2,H 9) 111.21 0.002806 -1.33 109.88 27. A(C 1,C 2,H 9) 107.48 -0.003130 0.60 108.07 28. A(C 1,C 2,C 3) 119.52 0.002077 -0.59 118.93 29. A(H 9,C 2,H 10) 101.28 -0.002788 1.50 102.78 30. A(C 3,C 2,H 10) 108.28 0.001154 0.01 108.30 31. A(C 1,C 2,H 10) 107.48 -0.001021 0.25 107.73 32. A(C 2,C 3,C 4) 119.52 0.002031 -0.55 118.97 33. A(H 11,C 3,H 12) 100.91 -0.002866 1.62 102.53 34. A(C 4,C 3,H 12) 108.08 0.000375 0.12 108.20 35. A(C 2,C 3,H 12) 108.50 -0.000882 0.15 108.65 36. A(C 4,C 3,H 11) 107.25 -0.002946 0.60 107.86 37. A(C 2,C 3,H 11) 110.95 0.003411 -1.50 109.45 38. A(H 13,C 4,H 14) 102.23 -0.001257 0.61 102.84 39. A(C 3,C 4,H 14) 113.22 0.005715 -1.87 111.35 40. A(C 5,C 4,H 13) 105.29 -0.003210 1.34 106.63 41. A(C 3,C 4,H 13) 111.99 0.002786 -0.74 111.25 42. A(C 5,C 4,H 14) 106.69 -0.004629 0.89 107.59 43. A(C 3,C 4,C 5) 116.19 -0.000266 0.14 116.33 44. A(C 4,C 5,H 15) 117.03 0.001859 -0.40 116.63 45. A(C 0,C 5,H 15) 119.19 0.000188 0.00 119.20 46. A(C 0,C 5,C 4) 123.78 -0.002040 0.39 124.17 47. D(H 7,C 1,C 0,C 5) -128.72 -0.001235 -0.27 -128.99 48. D(H 7,C 1,C 0,H 6) 51.64 -0.001138 0.20 51.84 49. D(C 2,C 1,C 0,H 6) 177.36 0.000396 -0.26 177.10 50. D(H 8,C 1,C 0,C 5) 122.62 0.003150 -1.49 121.12 51. D(C 2,C 1,C 0,C 5) -3.01 0.000300 -0.72 -3.73 52. D(C 3,C 2,C 1,H 7) 122.03 -0.002955 1.33 123.36 53. D(C 3,C 2,C 1,C 0) 0.04 -0.000235 0.34 0.38 54. D(H 9,C 2,C 1,H 8) 6.03 0.003340 -2.08 3.96 55. D(H 9,C 2,C 1,H 7) -110.08 -0.000231 -0.50 -110.58 56. D(H 9,C 2,C 1,C 0) 127.93 0.002488 -1.50 126.43 57. D(C 3,C 2,C 1,H 8) -121.86 0.000616 -0.24 -122.10 58. D(C 4,C 3,C 2,H 10) 129.19 0.001142 0.49 129.68 59. D(C 4,C 3,C 2,H 9) -120.37 -0.000140 1.61 -118.76 60. D(H 11,C 3,C 2,C 1) -119.80 -0.000907 1.72 -118.07 61. D(C 4,C 3,C 2,C 1) 5.78 -0.000078 0.58 6.36 62. D(H 11,C 3,C 2,H 10) 3.62 0.000312 1.62 5.24 63. D(H 11,C 3,C 2,H 9) 114.06 -0.000969 2.75 116.81 64. D(H 13,C 4,C 3,H 11) -120.29 0.002054 -1.93 -122.22 65. D(H 13,C 4,C 3,C 2) 112.40 -0.001640 0.09 112.50 66. D(C 5,C 4,C 3,H 12) -133.27 -0.000083 -1.11 -134.38 67. D(C 5,C 4,C 3,H 11) 118.68 0.004325 -3.24 115.44 68. D(H 13,C 4,C 3,H 12) -12.24 -0.002354 0.20 -12.04 69. D(C 5,C 4,C 3,C 2) -8.63 0.000631 -1.22 -9.85 70. D(C 0,C 5,C 4,H 14) 133.41 0.002626 -0.69 132.72 71. D(C 0,C 5,C 4,H 13) -118.46 -0.001860 0.81 -117.65 72. D(C 0,C 5,C 4,C 3) 6.09 -0.000936 0.96 7.05 73. D(H 15,C 5,C 0,H 6) -0.02 -0.000679 0.06 0.04 74. D(H 15,C 5,C 0,C 1) -179.65 -0.000585 0.54 -179.11 75. D(C 4,C 5,C 0,H 6) 179.45 0.000243 -0.42 179.03 76. D(H 15,C 5,C 4,C 3) -174.43 -0.000041 0.49 -173.94 77. D(C 4,C 5,C 0,C 1) -0.18 0.000336 0.06 -0.12 78. D(H 15,C 5,C 4,H 13) 61.03 -0.000965 0.33 61.36 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.415 %) Internal coordinates : 0.000 s ( 0.540 %) B/P matrices and projection : 0.002 s (32.129 %) Hessian update/contruction : 0.000 s ( 3.925 %) Making the step : 0.000 s ( 7.767 %) Converting the step to Cartesian: 0.000 s ( 0.831 %) Storing new data : 0.000 s ( 0.519 %) Checking convergence : 0.000 s ( 0.561 %) Final printing : 0.003 s (53.313 %) Total time : 0.005 s Time for energy+gradient : 3.894 s Time for complete geometry iter : 4.538 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.717016 1.382331 -0.325634 C -1.527805 0.131867 -0.110273 C -0.731733 -1.163518 0.156036 C 0.814876 -1.098265 0.193185 C 1.506473 0.277317 0.111540 C 0.624627 1.448723 -0.229236 H -1.285036 2.299259 -0.565296 H -2.198201 0.023199 -0.993079 H -2.235690 0.349943 0.721495 H -1.112524 -1.612894 1.094571 H -1.030327 -1.906863 -0.610306 H 1.230588 -1.734652 -0.613490 H 1.169436 -1.610143 1.110391 H 2.016635 0.530104 1.069965 H 2.346381 0.265615 -0.618902 H 1.129313 2.417975 -0.390967 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.354963 2.612228 -0.615360 1 C 6.0000 0 12.011 -2.887132 0.249193 -0.208386 2 C 6.0000 0 12.011 -1.382775 -2.198730 0.294866 3 C 6.0000 0 12.011 1.539892 -2.075420 0.365066 4 C 6.0000 0 12.011 2.846822 0.524054 0.210779 5 C 6.0000 0 12.011 1.180375 2.737689 -0.433193 6 H 1.0000 0 1.008 -2.428367 4.344969 -1.068254 7 H 1.0000 0 1.008 -4.153997 0.043840 -1.876647 8 H 1.0000 0 1.008 -4.224841 0.661297 1.363428 9 H 1.0000 0 1.008 -2.102365 -3.047928 2.068439 10 H 1.0000 0 1.008 -1.947035 -3.603449 -1.153311 11 H 1.0000 0 1.008 2.325474 -3.278017 -1.159329 12 H 1.0000 0 1.008 2.209914 -3.042730 2.098336 13 H 1.0000 0 1.008 3.810888 1.001752 2.021941 14 H 1.0000 0 1.008 4.434017 0.501940 -1.169555 15 H 1.0000 0 1.008 2.134093 4.569311 -0.738821 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505795195138 0.00000000 0.00000000 C 2 1 0 1.543591077195 116.35209931 0.00000000 C 3 2 1 1.548430351791 118.94006608 0.35934257 C 4 3 2 1.541817241054 118.97052452 6.36477895 C 1 2 3 1.346739290654 124.54890263 356.26673193 H 1 2 3 1.104916491637 116.31848080 177.09871953 H 2 1 3 1.113815586993 106.96263995 234.74086287 H 2 1 3 1.113776177180 106.64444154 124.83394501 H 3 2 1 1.108055549404 108.01345887 126.40093950 H 3 2 1 1.108603171070 107.73028216 236.76384194 H 4 3 2 1.108390453229 109.44867854 241.90763095 H 4 3 2 1.108603034518 108.65332740 130.67348142 H 5 4 3 1.114784886952 111.22669859 112.48673398 H 5 4 3 1.113160488994 111.33487742 226.47256386 H 6 1 2 1.104678836408 119.20316661 180.89401161 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845540532585 0.00000000 0.00000000 C 2 1 0 2.916964398662 116.35209931 0.00000000 C 3 2 1 2.926109302336 118.94006608 0.35934257 C 4 3 2 2.913612334150 118.97052452 6.36477895 C 1 2 3 2.544968433127 124.54890263 356.26673193 H 1 2 3 2.087989570048 116.31848080 177.09871953 H 2 1 3 2.104806423110 106.96263995 234.74086287 H 2 1 3 2.104731949356 106.64444154 124.83394501 H 3 2 1 2.093921529546 108.01345887 126.40093950 H 3 2 1 2.094956384519 107.73028216 236.76384194 H 4 3 2 2.094554406055 109.44867854 241.90763095 H 4 3 2 2.094956126474 108.65332740 130.67348142 H 5 4 3 2.106638134573 111.22669859 112.48673398 H 5 4 3 2.103568467300 111.33487742 226.47256386 H 6 1 2 2.087540466751 119.20316661 180.89401161 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5844 la=0 lb=0: 732 shell pairs la=1 lb=0: 821 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.24 MB left = 4089.76 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.357984521969 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.196e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68178 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4261 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1343173293223856 0.00e+00 7.55e-04 3.28e-03 6.26e-03 0.700 0.1 2 -234.1345125406366776 -1.95e-04 6.66e-04 2.96e-03 4.46e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -234.1346564476854439 -1.44e-04 1.69e-03 7.94e-03 3.00e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -234.1349871925797004 -3.31e-04 3.00e-04 2.06e-03 4.64e-04 0.1 5 -234.1349790831220901 8.11e-06 1.97e-04 1.19e-03 7.63e-04 0.1 6 -234.1349920644744600 -1.30e-05 5.23e-05 5.66e-04 1.25e-04 0.1 7 -234.1349915863534932 4.78e-07 3.78e-05 4.08e-04 3.22e-04 0.1 8 -234.1349921438236095 -5.57e-07 3.20e-06 1.75e-05 3.94e-06 0.1 9 -234.1349921421193869 1.70e-09 1.74e-06 9.92e-06 6.44e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13499214450368 Eh -6371.13704 eV Components: Nuclear Repulsion : 232.35798452196909 Eh 6322.78220 eV Electronic Energy : -466.49297666647277 Eh -12693.91924 eV One Electron Energy: -774.37069046564636 Eh -21071.69775 eV Two Electron Energy: 307.87771379917359 Eh 8377.77851 eV Virial components: Potential Energy : -465.34907007075140 Eh -12662.79196 eV Kinetic Energy : 231.21407792624771 Eh 6291.65492 eV Virial Ratio : 2.01263294278814 DFT components: N(Alpha) : 23.000011479794 electrons N(Beta) : 23.000011479794 electrons N(Total) : 46.000022959588 electrons E(X) : -34.355757122127 Eh E(C) : -1.506044438616 Eh E(XC) : -35.861801560743 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7042e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.9191e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7359e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9973e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4378e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5683e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012857530 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.147849674608 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000193104 0.000328830 -0.000076729 2 C : -0.000376997 0.000008862 -0.000021880 3 C : -0.000183848 -0.000307324 0.000040120 4 C : 0.000205882 -0.000290592 0.000051903 5 C : 0.000373158 0.000044593 0.000032744 6 C : 0.000170624 0.000346587 -0.000049668 7 H : -0.000049494 0.000093726 -0.000023582 8 H : -0.000101928 0.000001652 -0.000034740 9 H : -0.000106189 0.000012096 0.000022750 10 H : -0.000056729 -0.000089994 0.000045731 11 H : -0.000051277 -0.000099669 -0.000018545 12 H : 0.000063795 -0.000095211 -0.000017916 13 H : 0.000057796 -0.000085551 0.000046082 14 H : 0.000101068 0.000022205 0.000038800 15 H : 0.000104105 0.000011425 -0.000018479 16 H : 0.000043139 0.000098364 -0.000016592 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 ... 0.0009851901 RMS gradient ... 0.0001421999 MAX gradient ... 0.0003769969 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001655485 0.001299813 -0.000171348 2 C : -0.000091307 -0.009748712 0.002534434 3 C : 0.006480823 0.004151363 0.000945893 4 C : -0.006574663 0.004184137 -0.001022592 5 C : -0.000497703 -0.010049980 -0.000952974 6 C : 0.001884806 0.002455438 0.000352145 7 H : -0.000217014 0.000707264 -0.000093450 8 H : -0.000619790 0.002599398 -0.000075555 9 H : -0.000399714 0.002368107 -0.001223180 10 H : -0.002023457 -0.001447832 -0.002329406 11 H : -0.001073004 -0.000265158 0.001252087 12 H : 0.002417649 -0.000976564 0.002909048 13 H : 0.000753524 -0.000843915 -0.001311116 14 H : 0.000852668 0.001899587 -0.001271149 15 H : 0.000692764 0.002903663 0.000544329 16 H : 0.000069902 0.000763391 -0.000087168 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001664480 0.0000159642 -0.0000281654 Norm of the Cartesian gradient ... 0.0200770450 RMS gradient ... 0.0028978718 MAX gradient ... 0.0100499796 ------- TIMINGS ------- Total SCF gradient time .... 0.428 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 4.3%) RI-J Coulomb gradient .... 0.116 sec ( 27.1%) XC gradient .... 0.262 sec ( 61.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.147849675 Eh Current gradient norm .... 0.020077045 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 .... 0.984783873 Lowest eigenvalues of augmented Hessian: -0.001187887 0.015850155 0.016222017 0.025716852 0.029214466 Length of the computed step .... 0.176468723 The final length of the internal step .... 0.176468723 Converting the step to Cartesian space: Initial RMS(Int)= 0.0199811482 Transforming coordinates: Iter 0: RMS(Cart)= 0.0246195290 RMS(Int)= 0.0199457771 done Storing new coordinates .... done The predicted energy change is .... -0.000612439 Previously predicted energy change .... -0.002060471 Actually observed energy change .... -0.002639635 Ratio of predicted to observed change .... 1.281083636 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0026396351 0.0000050000 NO RMS gradient 0.0012199799 0.0001000000 NO MAX gradient 0.0030894796 0.0003000000 NO RMS step 0.0199811482 0.0020000000 NO MAX step 0.0633704195 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0112 Max(Angles) 1.48 Max(Dihed) 3.63 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) 1.5058 0.002019 -0.0025 1.5033 2. B(C 2,C 1) 1.5436 -0.001590 0.0093 1.5529 3. B(C 3,C 2) 1.5484 -0.002278 0.0112 1.5597 4. B(C 4,C 3) 1.5418 -0.001543 0.0094 1.5512 5. B(C 5,C 4) 1.5053 0.002072 -0.0018 1.5035 6. B(C 5,C 0) 1.3467 0.001858 0.0010 1.3477 7. B(H 6,C 0) 1.1049 0.000719 -0.0003 1.1046 8. B(H 7,C 1) 1.1138 0.000180 -0.0006 1.1132 9. B(H 8,C 1) 1.1138 -0.000196 -0.0002 1.1136 10. B(H 9,C 2) 1.1081 -0.000688 -0.0001 1.1080 11. B(H 10,C 2) 1.1086 -0.000401 -0.0008 1.1078 12. B(H 11,C 3) 1.1084 -0.000652 -0.0002 1.1082 13. B(H 12,C 3) 1.1086 -0.000452 -0.0007 1.1079 14. B(H 13,C 4) 1.1148 -0.000272 -0.0008 1.1140 15. B(H 14,C 4) 1.1132 0.000135 -0.0003 1.1129 16. B(H 15,C 5) 1.1047 0.000715 0.0000 1.1047 17. A(C 1,C 0,C 5) 124.55 -0.000430 0.01 124.56 18. A(C 1,C 0,H 6) 116.32 0.000410 -0.10 116.22 19. A(C 5,C 0,H 6) 119.13 0.000019 0.08 119.21 20. A(C 0,C 1,H 8) 106.64 -0.001524 0.81 107.45 21. A(C 0,C 1,C 2) 116.35 -0.000260 0.23 116.58 22. A(C 2,C 1,H 8) 111.30 0.002417 -1.17 110.13 23. A(C 0,C 1,H 7) 106.96 -0.002180 1.03 108.00 24. A(H 7,C 1,H 8) 103.21 -0.001137 0.42 103.63 25. A(C 2,C 1,H 7) 111.42 0.002318 -1.12 110.31 26. A(C 3,C 2,H 9) 109.88 0.001239 -0.95 108.93 27. A(C 1,C 2,H 9) 108.01 -0.001283 0.30 108.32 28. A(C 1,C 2,C 3) 118.94 0.000927 -0.39 118.55 29. A(H 9,C 2,H 10) 102.77 -0.002073 1.39 104.16 30. A(C 3,C 2,H 10) 108.29 0.001301 -0.18 108.12 31. A(C 1,C 2,H 10) 107.73 -0.000595 0.15 107.88 32. A(C 2,C 3,C 4) 118.97 0.000853 -0.39 118.58 33. A(H 11,C 3,H 12) 102.54 -0.001948 1.48 104.02 34. A(C 4,C 3,H 12) 108.20 0.000271 0.06 108.26 35. A(C 2,C 3,H 12) 108.65 -0.000020 -0.08 108.57 36. A(C 4,C 3,H 11) 107.79 -0.001041 0.30 108.09 37. A(C 2,C 3,H 11) 109.45 0.001439 -1.03 108.42 38. A(H 13,C 4,H 14) 102.78 -0.001014 0.63 103.41 39. A(C 3,C 4,H 14) 111.33 0.003089 -1.48 109.86 40. A(C 5,C 4,H 13) 106.63 -0.001787 1.08 107.71 41. A(C 3,C 4,H 13) 111.23 0.001626 -0.67 110.55 42. A(C 5,C 4,H 14) 107.56 -0.002367 0.69 108.25 43. A(C 3,C 4,C 5) 116.33 0.000064 0.02 116.34 44. A(C 4,C 5,H 15) 116.63 0.000817 -0.25 116.39 45. A(C 0,C 5,H 15) 119.20 0.000242 -0.00 119.20 46. A(C 0,C 5,C 4) 124.16 -0.001052 0.25 124.40 47. D(H 7,C 1,C 0,C 5) -128.99 -0.000837 -0.46 -129.45 48. D(H 7,C 1,C 0,H 6) 51.84 -0.000751 0.00 51.84 49. D(C 2,C 1,C 0,H 6) 177.10 0.000352 -0.47 176.63 50. D(H 8,C 1,C 0,C 5) 121.10 0.002041 -1.65 119.45 51. D(C 2,C 1,C 0,C 5) -3.73 0.000266 -0.93 -4.66 52. D(C 3,C 2,C 1,H 7) 123.32 -0.001222 0.48 123.80 53. D(C 3,C 2,C 1,C 0) 0.36 0.000004 -0.19 0.17 54. D(H 9,C 2,C 1,H 8) 3.97 0.001556 -1.87 2.10 55. D(H 9,C 2,C 1,H 7) -110.63 0.000074 -0.90 -111.53 56. D(H 9,C 2,C 1,C 0) 126.40 0.001300 -1.56 124.84 57. D(C 3,C 2,C 1,H 8) -122.07 0.000260 -0.50 -122.57 58. D(C 4,C 3,C 2,H 10) 129.68 0.000651 1.44 131.13 59. D(C 4,C 3,C 2,H 9) -118.78 -0.000491 2.52 -116.26 60. D(H 11,C 3,C 2,C 1) -118.09 -0.000928 2.58 -115.51 61. D(C 4,C 3,C 2,C 1) 6.36 -0.000381 1.69 8.06 62. D(H 11,C 3,C 2,H 10) 5.23 0.000103 2.33 7.56 63. D(H 11,C 3,C 2,H 9) 116.76 -0.001038 3.41 120.17 64. D(H 13,C 4,C 3,H 11) -122.25 0.001350 -2.71 -124.96 65. D(H 13,C 4,C 3,C 2) 112.49 -0.000372 -1.23 111.26 66. D(C 5,C 4,C 3,H 12) -134.38 -0.000228 -1.79 -136.16 67. D(C 5,C 4,C 3,H 11) 115.42 0.002374 -3.63 111.78 68. D(H 13,C 4,C 3,H 12) -12.04 -0.001252 -0.86 -12.91 69. D(C 5,C 4,C 3,C 2) -9.85 0.000652 -2.15 -11.99 70. D(C 0,C 5,C 4,H 14) 132.68 0.001604 -0.22 132.46 71. D(C 0,C 5,C 4,H 13) -117.65 -0.001356 1.19 -116.46 72. D(C 0,C 5,C 4,C 3) 7.07 -0.000609 1.17 8.24 73. D(H 15,C 5,C 0,H 6) 0.04 -0.000494 0.04 0.08 74. D(H 15,C 5,C 0,C 1) -179.11 -0.000409 0.50 -178.60 75. D(C 4,C 5,C 0,H 6) 179.02 -0.000020 -0.05 178.98 76. D(H 15,C 5,C 4,C 3) -173.93 -0.000151 1.09 -172.84 77. D(C 4,C 5,C 0,C 1) -0.12 0.000065 0.42 0.30 78. D(H 15,C 5,C 4,H 13) 61.36 -0.000898 1.11 62.47 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.314 %) Internal coordinates : 0.000 s ( 0.356 %) B/P matrices and projection : 0.001 s (30.853 %) Hessian update/contruction : 0.000 s ( 3.815 %) Making the step : 0.000 s ( 8.698 %) Converting the step to Cartesian: 0.000 s ( 1.132 %) Storing new data : 0.000 s ( 0.545 %) Checking convergence : 0.000 s ( 0.608 %) Final printing : 0.003 s (53.658 %) Total time : 0.005 s Time for energy+gradient : 4.140 s Time for complete geometry iter : 4.806 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.716629 1.385022 -0.339176 C -1.529267 0.140573 -0.113392 C -0.736968 -1.166732 0.160046 C 0.821196 -1.102341 0.185385 C 1.507134 0.287739 0.126108 C 0.625061 1.451765 -0.230782 H -1.283423 2.299306 -0.590054 H -2.204548 0.006915 -0.988294 H -2.229359 0.347103 0.727662 H -1.094768 -1.596166 1.116687 H -1.038539 -1.912814 -0.601226 H 1.210605 -1.713325 -0.653133 H 1.181526 -1.628871 1.091082 H 2.001251 0.521725 1.096751 H 2.355186 0.260160 -0.594028 H 1.131544 2.419941 -0.393636 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.354232 2.617312 -0.640949 1 C 6.0000 0 12.011 -2.889896 0.265644 -0.214280 2 C 6.0000 0 12.011 -1.392668 -2.204803 0.302442 3 C 6.0000 0 12.011 1.551836 -2.083122 0.350327 4 C 6.0000 0 12.011 2.848070 0.543747 0.238310 5 C 6.0000 0 12.011 1.181194 2.743438 -0.436114 6 H 1.0000 0 1.008 -2.425318 4.345059 -1.115040 7 H 1.0000 0 1.008 -4.165993 0.013067 -1.867605 8 H 1.0000 0 1.008 -4.212878 0.655929 1.375081 9 H 1.0000 0 1.008 -2.068812 -3.016316 2.110233 10 H 1.0000 0 1.008 -1.962554 -3.614695 -1.136153 11 H 1.0000 0 1.008 2.287711 -3.237715 -1.234243 12 H 1.0000 0 1.008 2.232760 -3.078119 2.061847 13 H 1.0000 0 1.008 3.781816 0.985918 2.072560 14 H 1.0000 0 1.008 4.450656 0.491631 -1.122550 15 H 1.0000 0 1.008 2.138308 4.573027 -0.743864 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503333933039 0.00000000 0.00000000 C 2 1 0 1.552916726921 116.58467494 0.00000000 C 3 2 1 1.559700118468 118.54209001 0.14900712 C 4 3 2 1.551239455432 118.56305360 8.04655338 C 1 2 3 1.347714754470 124.54520682 355.34029565 H 1 2 3 1.104586918742 116.22605569 176.63011215 H 2 1 3 1.113248738662 108.01388752 235.21414496 H 2 1 3 1.113622437564 107.44172584 124.07654390 H 3 2 1 1.107969962085 108.27362198 124.81005726 H 3 2 1 1.107753853353 107.88363354 236.95798911 H 4 3 2 1.108175867859 108.42089879 244.46995614 H 4 3 2 1.107862287611 108.57755369 132.05419242 H 5 4 3 1.114024366928 110.55157556 111.25144314 H 5 4 3 1.112901298891 109.84489471 224.67969450 H 6 1 2 1.104722893321 119.20699524 181.40804106 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840889421274 0.00000000 0.00000000 C 2 1 0 2.934587322666 116.58467494 0.00000000 C 3 2 1 2.947406074948 118.54209001 0.14900712 C 4 3 2 2.931417738900 118.56305360 8.04655338 C 1 2 3 2.546811792593 124.54520682 355.34029565 H 1 2 3 2.087366767534 116.22605569 176.63011215 H 2 1 3 2.103735235005 108.01388752 235.21414496 H 2 1 3 2.104441423585 107.44172584 124.07654390 H 3 2 1 2.093759792951 108.27362198 124.81005726 H 3 2 1 2.093351406632 107.88363354 236.95798911 H 4 3 2 2.094148898473 108.42089879 244.46995614 H 4 3 2 2.093556317684 108.57755369 132.05419242 H 5 4 3 2.105200960008 110.55157556 111.25144314 H 5 4 3 2.103078668989 109.84489471 224.67969450 H 6 1 2 2.087623722250 119.20699524 181.40804106 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2180 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5847 la=0 lb=0: 732 shell pairs la=1 lb=0: 820 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.24 MB left = 4089.76 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 231.931767245249 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.349e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68176 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4261 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1352496427896313 0.00e+00 4.91e-04 2.03e-03 7.79e-03 0.700 0.1 2 -234.1354090889097961 -1.59e-04 4.37e-04 1.86e-03 6.04e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1355301063568959 -1.21e-04 3.34e-04 1.44e-03 4.39e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -234.1356153386142296 -8.52e-05 8.20e-04 3.39e-03 3.13e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -234.1358162208749150 -2.01e-04 7.44e-05 3.26e-04 7.57e-05 0.1 6 -234.1358160956725101 1.25e-07 3.46e-05 2.38e-04 1.17e-04 0.1 7 -234.1358164779488789 -3.82e-07 7.25e-06 5.03e-05 8.62e-06 0.1 8 -234.1358164758148064 2.13e-09 3.70e-06 4.13e-05 2.29e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13581647981306 Eh -6371.15947 eV Components: Nuclear Repulsion : 231.93176724524903 Eh 6311.18424 eV Electronic Energy : -466.06758372506209 Eh -12682.34371 eV One Electron Energy: -773.53115095654459 Eh -21048.85272 eV Two Electron Energy: 307.46356723148250 Eh 8366.50901 eV Virial components: Potential Energy : -465.31688623403608 Eh -12661.91619 eV Kinetic Energy : 231.18106975422302 Eh 6290.75672 eV Virial Ratio : 2.01278109288417 DFT components: N(Alpha) : 23.000013555146 electrons N(Beta) : 23.000013555146 electrons N(Total) : 46.000027110292 electrons E(X) : -34.347901181893 Eh E(C) : -1.505136407102 Eh E(XC) : -35.853037588995 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1341e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1263e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7022e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1252e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2891e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0415e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012842650 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.148659129322 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000192844 0.000330255 -0.000079468 2 C : -0.000377251 0.000009387 -0.000021519 3 C : -0.000184923 -0.000308041 0.000041356 4 C : 0.000207124 -0.000291581 0.000049519 5 C : 0.000373232 0.000045342 0.000035412 6 C : 0.000170312 0.000347613 -0.000049946 7 H : -0.000049213 0.000093295 -0.000024646 8 H : -0.000102102 0.000001238 -0.000034545 9 H : -0.000106362 0.000011941 0.000022774 10 H : -0.000056495 -0.000090218 0.000046167 11 H : -0.000051357 -0.000099654 -0.000017810 12 H : 0.000063644 -0.000095457 -0.000018690 13 H : 0.000057862 -0.000085662 0.000044713 14 H : 0.000101424 0.000022234 0.000040250 15 H : 0.000103888 0.000011194 -0.000016927 16 H : 0.000043060 0.000098113 -0.000016640 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 ... 0.0009873157 RMS gradient ... 0.0001425068 MAX gradient ... 0.0003772513 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002307786 0.001428580 -0.000541240 2 C : -0.001231586 -0.001855948 0.001057072 3 C : 0.000477582 -0.001269889 -0.000829974 4 C : -0.000398603 -0.000564096 0.001365994 5 C : 0.001187457 -0.001782056 -0.000364157 6 C : 0.001858800 0.001599437 0.000148969 7 H : -0.000385025 0.000401598 0.000024831 8 H : -0.000360539 0.000719301 0.000126262 9 H : -0.000135333 0.000740501 -0.000536731 10 H : -0.000402166 -0.000932718 -0.001083208 11 H : -0.000495308 0.000380638 0.000336017 12 H : 0.000642833 -0.000940410 0.001585201 13 H : 0.000150581 0.000138180 -0.000433486 14 H : 0.000839215 0.000433728 -0.001024242 15 H : 0.000209822 0.000922847 0.000047728 16 H : 0.000350054 0.000580308 0.000120964 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001567630 0.0000060410 -0.0000049760 Norm of the Cartesian gradient ... 0.0064229875 RMS gradient ... 0.0009270784 MAX gradient ... 0.0023077855 ------- TIMINGS ------- Total SCF gradient time .... 0.394 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 4.5%) RI-J Coulomb gradient .... 0.095 sec ( 24.1%) XC gradient .... 0.238 sec ( 60.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.148659129 Eh Current gradient norm .... 0.006422988 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 .... 0.969876978 Lowest eigenvalues of augmented Hessian: -0.000685643 0.009468957 0.016089674 0.025536541 0.029220423 Length of the computed step .... 0.251160981 The final length of the internal step .... 0.251160981 Converting the step to Cartesian space: Initial RMS(Int)= 0.0284383810 Transforming coordinates: Iter 0: RMS(Cart)= 0.0392710975 RMS(Int)= 0.0283876108 done Storing new coordinates .... done The predicted energy change is .... -0.000364447 Previously predicted energy change .... -0.000612439 Actually observed energy change .... -0.000809455 Ratio of predicted to observed change .... 1.321689430 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008094547 0.0000050000 NO RMS gradient 0.0007548476 0.0001000000 NO MAX gradient 0.0031266239 0.0003000000 NO RMS step 0.0284383810 0.0020000000 NO MAX step 0.0806358164 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 1.10 Max(Dihed) 4.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5033 0.001838 -0.0036 1.4997 2. B(C 2,C 1) 1.5529 0.001856 0.0036 1.5565 3. B(C 3,C 2) 1.5597 0.001750 0.0047 1.5644 4. B(C 4,C 3) 1.5512 0.002159 0.0030 1.5543 5. B(C 5,C 4) 1.5035 0.002166 -0.0038 1.4996 6. B(C 5,C 0) 1.3477 0.003127 -0.0013 1.3464 7. B(H 6,C 0) 1.1046 0.000524 -0.0007 1.1039 8. B(H 7,C 1) 1.1132 0.000033 -0.0004 1.1129 9. B(H 8,C 1) 1.1136 -0.000183 0.0001 1.1137 10. B(H 9,C 2) 1.1080 -0.000442 0.0002 1.1082 11. B(H 10,C 2) 1.1078 -0.000354 -0.0003 1.1074 12. B(H 11,C 3) 1.1082 -0.000457 0.0002 1.1084 13. B(H 12,C 3) 1.1079 -0.000369 -0.0003 1.1076 14. B(H 13,C 4) 1.1140 -0.000429 0.0001 1.1142 15. B(H 14,C 4) 1.1129 0.000106 -0.0003 1.1126 16. B(H 15,C 5) 1.1047 0.000651 -0.0006 1.1041 17. A(C 1,C 0,C 5) 124.55 -0.000348 0.03 124.57 18. A(C 1,C 0,H 6) 116.23 0.000049 -0.04 116.18 19. A(C 5,C 0,H 6) 119.22 0.000299 0.01 119.23 20. A(C 0,C 1,H 8) 107.44 -0.000538 0.56 108.00 21. A(C 0,C 1,C 2) 116.58 0.000327 0.06 116.64 22. A(C 2,C 1,H 8) 110.11 0.000678 -0.90 109.22 23. A(C 0,C 1,H 7) 108.01 -0.000775 0.83 108.84 24. A(H 7,C 1,H 8) 103.56 -0.000422 0.35 103.91 25. A(C 2,C 1,H 7) 110.29 0.000599 -0.80 109.49 26. A(C 3,C 2,H 9) 108.94 0.000145 -0.56 108.38 27. A(C 1,C 2,H 9) 108.27 -0.000222 0.18 108.45 28. A(C 1,C 2,C 3) 118.54 0.000151 -0.28 118.26 29. A(H 9,C 2,H 10) 104.15 -0.000774 1.02 105.17 30. A(C 3,C 2,H 10) 108.12 0.000801 -0.27 107.85 31. A(C 1,C 2,H 10) 107.88 -0.000234 0.10 107.98 32. A(C 2,C 3,C 4) 118.56 0.000031 -0.31 118.25 33. A(H 11,C 3,H 12) 104.02 -0.000528 1.09 105.11 34. A(C 4,C 3,H 12) 108.26 -0.000151 0.09 108.35 35. A(C 2,C 3,H 12) 108.58 0.000430 -0.21 108.37 36. A(C 4,C 3,H 11) 108.05 -0.000031 0.16 108.21 37. A(C 2,C 3,H 11) 108.42 0.000163 -0.61 107.81 38. A(H 13,C 4,H 14) 103.36 -0.000300 0.45 103.80 39. A(C 3,C 4,H 14) 109.84 0.000962 -1.10 108.74 40. A(C 5,C 4,H 13) 107.72 -0.000632 0.87 108.59 41. A(C 3,C 4,H 13) 110.55 0.000557 -0.53 110.02 42. A(C 5,C 4,H 14) 108.22 -0.000886 0.56 108.78 43. A(C 3,C 4,C 5) 116.32 0.000193 -0.11 116.21 44. A(C 4,C 5,H 15) 116.39 0.000027 -0.11 116.29 45. A(C 0,C 5,H 15) 119.21 0.000208 -0.01 119.19 46. A(C 0,C 5,C 4) 124.39 -0.000233 0.12 124.51 47. D(H 7,C 1,C 0,C 5) -129.45 -0.000247 -0.72 -130.16 48. D(H 7,C 1,C 0,H 6) 51.84 -0.000256 -0.18 51.66 49. D(C 2,C 1,C 0,H 6) 176.63 0.000144 -0.52 176.11 50. D(H 8,C 1,C 0,C 5) 119.42 0.000849 -1.74 117.67 51. D(C 2,C 1,C 0,C 5) -4.66 0.000153 -1.05 -5.71 52. D(C 3,C 2,C 1,H 7) 123.77 0.000009 -0.63 123.14 53. D(C 3,C 2,C 1,C 0) 0.15 0.000302 -1.12 -0.98 54. D(H 9,C 2,C 1,H 8) 2.11 0.000338 -1.99 0.12 55. D(H 9,C 2,C 1,H 7) -111.57 0.000128 -1.45 -113.02 56. D(H 9,C 2,C 1,C 0) 124.81 0.000421 -1.94 122.87 57. D(C 3,C 2,C 1,H 8) -122.55 0.000219 -1.17 -123.72 58. D(C 4,C 3,C 2,H 10) 131.12 -0.000227 3.16 134.28 59. D(C 4,C 3,C 2,H 9) -116.29 -0.000652 3.94 -112.35 60. D(H 11,C 3,C 2,C 1) -115.53 -0.000836 4.03 -111.50 61. D(C 4,C 3,C 2,C 1) 8.05 -0.000712 3.48 11.53 62. D(H 11,C 3,C 2,H 10) 7.55 -0.000351 3.71 11.25 63. D(H 11,C 3,C 2,H 9) 120.14 -0.000776 4.49 124.62 64. D(H 13,C 4,C 3,H 11) -124.99 0.000681 -3.97 -128.96 65. D(H 13,C 4,C 3,C 2) 111.25 0.000462 -3.04 108.21 66. D(C 5,C 4,C 3,H 12) -136.16 0.000222 -3.25 -139.41 67. D(C 5,C 4,C 3,H 11) 111.77 0.000922 -4.62 107.15 68. D(H 13,C 4,C 3,H 12) -12.91 -0.000019 -2.60 -15.51 69. D(C 5,C 4,C 3,C 2) -11.99 0.000703 -3.69 -15.69 70. D(C 0,C 5,C 4,H 14) 132.42 0.000387 0.60 133.02 71. D(C 0,C 5,C 4,H 13) -116.45 -0.000676 1.76 -114.69 72. D(C 0,C 5,C 4,C 3) 8.25 -0.000311 1.69 9.94 73. D(H 15,C 5,C 0,H 6) 0.08 -0.000219 0.00 0.08 74. D(H 15,C 5,C 0,C 1) -178.59 -0.000225 0.55 -178.04 75. D(C 4,C 5,C 0,H 6) 178.98 -0.000143 0.21 179.19 76. D(H 15,C 5,C 4,C 3) -172.82 -0.000235 1.89 -170.93 77. D(C 4,C 5,C 0,C 1) 0.30 -0.000149 0.76 1.06 78. D(H 15,C 5,C 4,H 13) 62.47 -0.000600 1.96 64.44 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.014 %) Internal coordinates : 0.000 s ( 1.360 %) B/P matrices and projection : 0.002 s (54.344 %) Hessian update/contruction : 0.000 s ( 3.895 %) Making the step : 0.000 s ( 8.274 %) Converting the step to Cartesian: 0.000 s ( 0.945 %) Storing new data : 0.000 s ( 0.507 %) Checking convergence : 0.000 s ( 0.576 %) Final printing : 0.001 s (29.062 %) Total time : 0.004 s Time for energy+gradient : 4.007 s Time for complete geometry iter : 4.721 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.713627 1.382003 -0.356356 C -1.528070 0.145698 -0.116156 C -0.738720 -1.164559 0.171782 C 0.824357 -1.102683 0.165970 C 1.503423 0.295085 0.145474 C 0.625240 1.450924 -0.230958 H -1.277436 2.292211 -0.625165 H -2.206414 -0.012452 -0.984114 H -2.221340 0.349744 0.731258 H -1.069498 -1.565428 1.150540 H -1.051282 -1.922923 -0.572259 H 1.183553 -1.675145 -0.712518 H 1.199441 -1.659925 1.046649 H 1.967564 0.508833 1.135533 H 2.369810 0.261607 -0.551717 H 1.132998 2.417012 -0.397963 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.348559 2.611606 -0.673416 1 C 6.0000 0 12.011 -2.887633 0.275330 -0.219502 2 C 6.0000 0 12.011 -1.395978 -2.200697 0.324621 3 C 6.0000 0 12.011 1.557809 -2.083769 0.313638 4 C 6.0000 0 12.011 2.841057 0.557629 0.274906 5 C 6.0000 0 12.011 1.181532 2.741849 -0.436448 6 H 1.0000 0 1.008 -2.414004 4.331650 -1.181390 7 H 1.0000 0 1.008 -4.169519 -0.023531 -1.859705 8 H 1.0000 0 1.008 -4.197724 0.660921 1.381877 9 H 1.0000 0 1.008 -2.021057 -2.958230 2.174206 10 H 1.0000 0 1.008 -1.986635 -3.633798 -1.081414 11 H 1.0000 0 1.008 2.236590 -3.165566 -1.346465 12 H 1.0000 0 1.008 2.266615 -3.136804 1.977880 13 H 1.0000 0 1.008 3.718158 0.961555 2.145846 14 H 1.0000 0 1.008 4.478292 0.494365 -1.042594 15 H 1.0000 0 1.008 2.141055 4.567490 -0.752041 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.499820330839 0.00000000 0.00000000 C 2 1 0 1.556520320778 116.62374611 0.00000000 C 3 2 1 1.564311464970 118.21233294 359.00184010 C 4 3 2 1.554125054186 118.17872195 11.49177943 C 1 2 3 1.346491449548 124.55725182 354.29173891 H 1 2 3 1.103910161241 116.18786077 176.12006416 H 2 1 3 1.112885550638 108.85832049 235.54589667 H 2 1 3 1.113718125104 107.99063614 123.36002620 H 3 2 1 1.108186690002 108.45237069 122.84014637 H 3 2 1 1.107433804407 108.00095372 236.30653466 H 4 3 2 1.108366708338 107.83855521 248.48166912 H 4 3 2 1.107611037405 108.39226747 135.18362181 H 5 4 3 1.114151159692 110.05079398 108.20094012 H 5 4 3 1.112574785864 108.75123610 221.26145778 H 6 1 2 1.104098775583 119.20797607 181.97264974 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.834249675373 0.00000000 0.00000000 C 2 1 0 2.941397128153 116.62374611 0.00000000 C 3 2 1 2.956120256946 118.21233294 359.00184010 C 4 3 2 2.936870730277 118.17872195 11.49177943 C 1 2 3 2.544500081312 124.55725182 354.29173891 H 1 2 3 2.086087881199 116.18786077 176.12006416 H 2 1 3 2.103048909105 108.85832049 235.54589667 H 2 1 3 2.104622246830 107.99063614 123.36002620 H 3 2 1 2.094169349360 108.45237069 122.84014637 H 3 2 1 2.092746601775 108.00095372 236.30653466 H 4 3 2 2.094509534714 107.83855521 248.48166912 H 4 3 2 2.093081523605 108.39226747 135.18362181 H 5 4 3 2.105440563609 110.05079398 108.20094012 H 5 4 3 2.102461648789 108.75123610 221.26145778 H 6 1 2 2.086444310650 119.20797607 181.97264974 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2179 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5866 la=0 lb=0: 732 shell pairs la=1 lb=0: 819 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.24 MB left = 4089.76 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.006817498517 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.499e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68164 Total number of batches ... 1075 Average number of points per batch ... 63 Average number of grid points per atom ... 4260 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1352418945517968 0.00e+00 6.28e-04 3.08e-03 1.27e-02 0.700 0.1 2 -234.1355616180994446 -3.20e-04 5.78e-04 2.84e-03 9.89e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1358082833043852 -2.47e-04 4.52e-04 2.13e-03 7.19e-03 0.700 0.1 4 -234.1359832671389256 -1.75e-04 1.12e-03 5.18e-03 5.12e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1363936717268359 -4.10e-04 4.78e-05 1.70e-04 9.15e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1363939156404683 -2.44e-07 4.24e-05 1.82e-04 3.77e-05 0.1 7 -234.1363939233337703 -7.69e-09 1.87e-05 9.32e-05 5.34e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13639399712466 Eh -6371.17518 eV Components: Nuclear Repulsion : 232.00681749851722 Eh 6313.22646 eV Electronic Energy : -466.14321149564188 Eh -12684.40165 eV One Electron Energy: -773.68197557742462 Eh -21052.95687 eV Two Electron Energy: 307.53876408178274 Eh 8368.55522 eV Virial components: Potential Energy : -465.32072478414864 Eh -12662.02065 eV Kinetic Energy : 231.18433078702398 Eh 6290.84546 eV Virial Ratio : 2.01276930490942 DFT components: N(Alpha) : 23.000017737415 electrons N(Beta) : 23.000017737415 electrons N(Total) : 46.000035474831 electrons E(X) : -34.348504260266 Eh E(C) : -1.505101507199 Eh E(XC) : -35.853605767464 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6933e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.3160e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8714e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 9.1479e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.3426e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4607e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012856203 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.149250200525 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000191839 0.000330044 -0.000082880 2 C : -0.000376943 0.000009542 -0.000020975 3 C : -0.000185151 -0.000307332 0.000044158 4 C : 0.000207620 -0.000291446 0.000044643 5 C : 0.000372261 0.000045815 0.000039398 6 C : 0.000169875 0.000347213 -0.000049761 7 H : -0.000049113 0.000093216 -0.000026338 8 H : -0.000102604 0.000000817 -0.000034398 9 H : -0.000106675 0.000011878 0.000022709 10 H : -0.000056604 -0.000090430 0.000047388 11 H : -0.000051419 -0.000099530 -0.000016234 12 H : 0.000063826 -0.000095561 -0.000020418 13 H : 0.000057943 -0.000086021 0.000042205 14 H : 0.000101911 0.000022352 0.000042131 15 H : 0.000103707 0.000011107 -0.000014815 16 H : 0.000043208 0.000098336 -0.000016814 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 ... 0.0009868048 RMS gradient ... 0.0001424330 MAX gradient ... 0.0003769435 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001053952 0.000597850 -0.000629415 2 C : -0.001020667 0.003496114 0.000279751 3 C : -0.003091997 -0.003499518 -0.002161902 4 C : 0.003329264 -0.002519497 0.002692536 5 C : 0.000870342 0.003861515 -0.000924310 6 C : 0.000463172 0.000118271 0.000491162 7 H : -0.000279578 -0.000065508 0.000116413 8 H : -0.000064024 -0.000802095 0.000260066 9 H : 0.000164629 -0.000414229 0.000174780 10 H : 0.000610555 -0.000534223 -0.000243567 11 H : 0.000054114 0.000939745 -0.000655553 12 H : -0.000454770 -0.000933289 0.000744845 13 H : -0.000490610 0.000923308 0.000506336 14 H : 0.000881807 -0.000710933 -0.000617131 15 H : -0.000269861 -0.000528157 -0.000362541 16 H : 0.000351577 0.000070646 0.000328530 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001223246 0.0000062010 -0.0000129515 Norm of the Cartesian gradient ... 0.0095813403 RMS gradient ... 0.0013829473 MAX gradient ... 0.0038615152 ------- TIMINGS ------- Total SCF gradient time .... 0.392 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 4.6%) RI-J Coulomb gradient .... 0.111 sec ( 28.3%) XC gradient .... 0.221 sec ( 56.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.149250201 Eh Current gradient norm .... 0.009581340 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 .... 0.805247266 Lowest eigenvalues of augmented Hessian: -0.001774185 0.002960145 0.016150316 0.025757427 0.029220649 Length of the computed step .... 0.736344201 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000297 iter: 5 x= -0.003438 g= 159.591188 f(x)= 0.117183 iter: 10 x= -0.003732 g= 80.368553 f(x)= 0.000000 The output lambda is .... -0.003732 (10 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0509524665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0719561760 RMS(Int)= 0.0507599903 Iter 5: RMS(Cart)= 0.0000001059 RMS(Int)= 0.0000000899 done Storing new coordinates .... done The predicted energy change is .... -0.000940653 Previously predicted energy change .... -0.000364447 Actually observed energy change .... -0.000591071 Ratio of predicted to observed change .... 1.621829859 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005910712 0.0000050000 NO RMS gradient 0.0007523702 0.0001000000 NO MAX gradient 0.0030253476 0.0003000000 NO RMS step 0.0509524665 0.0020000000 NO MAX step 0.1341616021 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0059 Max(Angles) 1.30 Max(Dihed) 7.69 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) 1.4998 0.000502 -0.0051 1.4947 2. B(C 2,C 1) 1.5565 0.002420 0.0018 1.5584 3. B(C 3,C 2) 1.5643 0.003025 0.0021 1.5664 4. B(C 4,C 3) 1.5541 0.002974 -0.0001 1.5540 5. B(C 5,C 4) 1.4996 0.000660 -0.0059 1.4937 6. B(C 5,C 0) 1.3465 0.001680 -0.0027 1.3438 7. B(H 6,C 0) 1.1039 0.000061 -0.0010 1.1029 8. B(H 7,C 1) 1.1129 -0.000049 -0.0004 1.1125 9. B(H 8,C 1) 1.1137 -0.000046 0.0002 1.1139 10. B(H 9,C 2) 1.1082 -0.000203 0.0008 1.1089 11. B(H 10,C 2) 1.1074 -0.000220 0.0000 1.1075 12. B(H 11,C 3) 1.1084 -0.000257 0.0008 1.1092 13. B(H 12,C 3) 1.1076 -0.000227 0.0002 1.1078 14. B(H 13,C 4) 1.1142 -0.000318 0.0008 1.1149 15. B(H 14,C 4) 1.1126 0.000033 -0.0005 1.1121 16. B(H 15,C 5) 1.1041 0.000174 -0.0011 1.1030 17. A(C 1,C 0,C 5) 124.56 -0.000104 0.03 124.59 18. A(C 1,C 0,H 6) 116.19 -0.000237 -0.01 116.18 19. A(C 5,C 0,H 6) 119.23 0.000344 -0.04 119.19 20. A(C 0,C 1,H 8) 107.99 0.000300 0.57 108.56 21. A(C 0,C 1,C 2) 116.62 0.000495 -0.07 116.55 22. A(C 2,C 1,H 8) 109.22 -0.000596 -1.09 108.13 23. A(C 0,C 1,H 7) 108.86 0.000394 1.06 109.92 24. A(H 7,C 1,H 8) 103.89 0.000142 0.43 104.32 25. A(C 2,C 1,H 7) 109.50 -0.000758 -0.83 108.67 26. A(C 3,C 2,H 9) 108.41 -0.000548 -0.42 107.99 27. A(C 1,C 2,H 9) 108.45 0.000344 0.26 108.71 28. A(C 1,C 2,C 3) 118.21 -0.000316 -0.42 117.79 29. A(H 9,C 2,H 10) 105.16 0.000382 1.10 106.26 30. A(C 3,C 2,H 10) 107.85 0.000152 -0.46 107.39 31. A(C 1,C 2,H 10) 108.00 0.000072 0.12 108.12 32. A(C 2,C 3,C 4) 118.18 -0.000549 -0.50 117.68 33. A(H 11,C 3,H 12) 105.11 0.000659 1.18 106.28 34. A(C 4,C 3,H 12) 108.36 -0.000501 0.21 108.57 35. A(C 2,C 3,H 12) 108.39 0.000638 -0.38 108.01 36. A(C 4,C 3,H 11) 108.21 0.000495 0.19 108.40 37. A(C 2,C 3,H 11) 107.84 -0.000595 -0.50 107.34 38. A(H 13,C 4,H 14) 103.78 0.000333 0.45 104.23 39. A(C 3,C 4,H 14) 108.75 -0.000573 -1.30 107.45 40. A(C 5,C 4,H 13) 108.61 0.000215 1.15 109.76 41. A(C 3,C 4,H 13) 110.05 -0.000293 -0.58 109.48 42. A(C 5,C 4,H 14) 108.78 0.000124 0.76 109.54 43. A(C 3,C 4,C 5) 116.14 0.000215 -0.37 115.77 44. A(C 4,C 5,H 15) 116.30 -0.000583 -0.00 116.30 45. A(C 0,C 5,H 15) 119.21 0.000140 -0.02 119.19 46. A(C 0,C 5,C 4) 124.49 0.000441 0.03 124.52 47. D(H 7,C 1,C 0,C 5) -130.16 0.000321 -1.16 -131.32 48. D(H 7,C 1,C 0,H 6) 51.67 0.000213 -0.29 51.37 49. D(C 2,C 1,C 0,H 6) 176.12 -0.000104 -0.57 175.55 50. D(H 8,C 1,C 0,C 5) 117.65 -0.000187 -2.48 115.18 51. D(C 2,C 1,C 0,C 5) -5.71 0.000005 -1.44 -7.15 52. D(C 3,C 2,C 1,H 7) 123.13 0.000870 -2.07 121.06 53. D(C 3,C 2,C 1,C 0) -1.00 0.000596 -2.75 -3.75 54. D(H 9,C 2,C 1,H 8) 0.11 -0.000372 -3.20 -3.08 55. D(H 9,C 2,C 1,H 7) -113.03 0.000180 -2.71 -115.75 56. D(H 9,C 2,C 1,C 0) 122.84 -0.000094 -3.40 119.44 57. D(C 3,C 2,C 1,H 8) -123.72 0.000318 -2.55 -126.27 58. D(C 4,C 3,C 2,H 10) 134.26 -0.001099 6.27 140.53 59. D(C 4,C 3,C 2,H 9) -112.37 -0.000849 7.10 -105.26 60. D(H 11,C 3,C 2,C 1) -111.52 -0.000858 7.31 -104.21 61. D(C 4,C 3,C 2,C 1) 11.49 -0.001095 6.81 18.30 62. D(H 11,C 3,C 2,H 10) 11.25 -0.000862 6.77 18.02 63. D(H 11,C 3,C 2,H 9) 124.62 -0.000612 7.60 132.22 64. D(H 13,C 4,C 3,H 11) -128.97 0.000274 -6.90 -135.88 65. D(H 13,C 4,C 3,C 2) 108.20 0.001062 -6.04 102.16 66. D(C 5,C 4,C 3,H 12) -139.40 0.000830 -6.11 -145.51 67. D(C 5,C 4,C 3,H 11) 107.13 0.000063 -7.69 99.45 68. D(H 13,C 4,C 3,H 12) -15.51 0.001041 -5.33 -20.83 69. D(C 5,C 4,C 3,C 2) -15.69 0.000851 -6.82 -22.51 70. D(C 0,C 5,C 4,H 14) 132.99 -0.000632 1.54 134.53 71. D(C 0,C 5,C 4,H 13) -114.67 -0.000071 3.02 -111.65 72. D(C 0,C 5,C 4,C 3) 9.96 -0.000126 2.93 12.88 73. D(H 15,C 5,C 0,H 6) 0.09 0.000041 0.03 0.12 74. D(H 15,C 5,C 0,C 1) -178.03 -0.000061 0.92 -177.11 75. D(C 4,C 5,C 0,H 6) 179.19 -0.000153 0.46 179.65 76. D(H 15,C 5,C 4,C 3) -170.92 -0.000309 3.35 -167.57 77. D(C 4,C 5,C 0,C 1) 1.07 -0.000254 1.35 2.43 78. D(H 15,C 5,C 4,H 13) 64.45 -0.000254 3.44 67.89 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.914 %) Internal coordinates : 0.000 s ( 1.392 %) B/P matrices and projection : 0.003 s (71.384 %) Hessian update/contruction : 0.000 s ( 3.637 %) Making the step : 0.001 s (16.022 %) Converting the step to Cartesian: 0.000 s ( 1.060 %) Storing new data : 0.000 s ( 0.436 %) Checking convergence : 0.000 s ( 0.499 %) Final printing : 0.000 s ( 4.634 %) Total time : 0.005 s Time for energy+gradient : 3.900 s Time for complete geometry iter : 4.543 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.707022 1.373146 -0.384601 C -1.524670 0.149380 -0.121528 C -0.737496 -1.157197 0.197454 C 0.825874 -1.099220 0.126761 C 1.494414 0.302288 0.178206 C 0.626147 1.447220 -0.229902 H -1.264886 2.276226 -0.684020 H -2.204532 -0.044629 -0.980456 H -2.210699 0.357856 0.730953 H -1.022867 -1.507170 1.210297 H -1.072348 -1.942925 -0.507543 H 1.134383 -1.601043 -0.813100 H 1.230425 -1.714370 0.954466 H 1.902762 0.483263 1.199773 H 2.394867 0.267172 -0.473464 H 1.135647 2.410003 -0.403296 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.336077 2.594870 -0.726790 1 C 6.0000 0 12.011 -2.881209 0.282287 -0.229654 2 C 6.0000 0 12.011 -1.393665 -2.186785 0.373135 3 C 6.0000 0 12.011 1.560676 -2.077225 0.239543 4 C 6.0000 0 12.011 2.824034 0.571242 0.336760 5 C 6.0000 0 12.011 1.183246 2.734849 -0.434453 6 H 1.0000 0 1.008 -2.390287 4.301443 -1.292610 7 H 1.0000 0 1.008 -4.165961 -0.084336 -1.852793 8 H 1.0000 0 1.008 -4.177616 0.676250 1.381300 9 H 1.0000 0 1.008 -1.932939 -2.848138 2.287130 10 H 1.0000 0 1.008 -2.026443 -3.671597 -0.959117 11 H 1.0000 0 1.008 2.143673 -3.025534 -1.536536 12 H 1.0000 0 1.008 2.325165 -3.239691 1.803680 13 H 1.0000 0 1.008 3.595699 0.913235 2.267241 14 H 1.0000 0 1.008 4.525642 0.504883 -0.894717 15 H 1.0000 0 1.008 2.146061 4.554245 -0.762119 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.495112153862 0.00000000 0.00000000 C 2 1 0 1.558376222600 116.48930034 0.00000000 C 3 2 1 1.566041280103 117.64448659 356.24610225 C 4 3 2 1.553646641138 117.48206104 18.26145926 C 1 2 3 1.344156566095 124.55980903 352.86352093 H 1 2 3 1.102912803133 116.19059767 175.56070874 H 2 1 3 1.112478645537 109.94402001 235.82025323 H 2 1 3 1.113921045217 108.55871266 122.29473642 H 3 2 1 1.108949068167 108.75732276 119.42277556 H 3 2 1 1.107481927549 108.16841249 234.40480106 H 4 3 2 1.109207816553 107.40718908 255.78517187 H 4 3 2 1.107775732193 108.07621104 141.49627997 H 5 4 3 1.114943162895 109.53369723 102.15007738 H 5 4 3 1.112079788034 107.48938848 214.78724312 H 6 1 2 1.102999033441 119.21946335 182.90261425 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.825352510296 0.00000000 0.00000000 C 2 1 0 2.944904274330 116.48930034 0.00000000 C 3 2 1 2.959389133810 117.64448659 356.24610225 C 4 3 2 2.935966660638 117.48206104 18.26145926 C 1 2 3 2.540087791031 124.55980903 352.86352093 H 1 2 3 2.084203147517 116.19059767 175.56070874 H 2 1 3 2.102279969901 109.94402001 235.82025323 H 2 1 3 2.105005710272 108.55871266 122.29473642 H 3 2 1 2.095610035303 108.75732276 119.42277556 H 3 2 1 2.092837541334 108.16841249 234.40480106 H 4 3 2 2.096098998891 107.40718908 255.78517187 H 4 3 2 2.093392751649 108.07621104 141.49627997 H 5 4 3 2.106937232760 109.53369723 102.15007738 H 5 4 3 2.101526238454 107.48938848 214.78724312 H 6 1 2 2.084366099183 119.21946335 182.90261425 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2180 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5878 la=0 lb=0: 732 shell pairs la=1 lb=0: 819 shell pairs la=1 lb=1: 248 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.437597153134 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.882e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68172 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4261 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1337710373925631 0.00e+00 1.11e-03 5.66e-03 2.32e-02 0.700 0.1 2 -234.1348058572502566 -1.03e-03 1.04e-03 5.22e-03 1.80e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1356058654875767 -8.00e-04 8.17e-04 3.95e-03 1.31e-02 0.700 0.1 4 -234.1361740040504458 -5.68e-04 2.02e-03 9.57e-03 9.32e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1375046877594457 -1.33e-03 8.10e-05 2.97e-04 1.65e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1375054323239908 -7.45e-07 6.90e-05 2.87e-04 6.81e-05 0.1 7 -234.1375055400871759 -1.08e-07 2.83e-05 1.23e-04 5.66e-05 0.1 8 -234.1375056289236625 -8.88e-08 1.77e-05 6.33e-05 1.52e-05 0.1 9 -234.1375056428065875 -1.39e-08 5.57e-06 6.26e-05 1.54e-05 0.1 10 -234.1375056385441837 4.26e-09 5.48e-06 4.08e-05 2.76e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13750564338628 Eh -6371.20543 eV Components: Nuclear Repulsion : 232.43759715313357 Eh 6324.94857 eV Electronic Energy : -466.57510279651984 Eh -12696.15401 eV One Electron Energy: -774.53685349019236 Eh -21076.21928 eV Two Electron Energy: 307.96175069367251 Eh 8380.06527 eV Virial components: Potential Energy : -465.34197875714642 Eh -12662.59900 eV Kinetic Energy : 231.20447311376012 Eh 6291.39356 eV Virial Ratio : 2.01268588141970 DFT components: N(Alpha) : 23.000022223110 electrons N(Beta) : 23.000022223110 electrons N(Total) : 46.000044446219 electrons E(X) : -34.353012593255 Eh E(C) : -1.505502250238 Eh E(XC) : -35.858514843493 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2624e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0812e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.4793e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6460e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7573e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0224e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012898485 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.150404128560 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000189754 0.000328338 -0.000088449 2 C : -0.000375910 0.000009215 -0.000020408 3 C : -0.000184470 -0.000305028 0.000050047 4 C : 0.000207520 -0.000289959 0.000035164 5 C : 0.000369692 0.000045937 0.000046413 6 C : 0.000169375 0.000345288 -0.000049154 7 H : -0.000049120 0.000093430 -0.000029295 8 H : -0.000103739 0.000000144 -0.000034311 9 H : -0.000107321 0.000011836 0.000022394 10 H : -0.000056898 -0.000090672 0.000049829 11 H : -0.000051447 -0.000099307 -0.000013001 12 H : 0.000064106 -0.000095120 -0.000023486 13 H : 0.000058093 -0.000086763 0.000037428 14 H : 0.000102692 0.000022484 0.000045138 15 H : 0.000103558 0.000011025 -0.000011255 16 H : 0.000043625 0.000099152 -0.000017055 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 ... 0.0009836054 RMS gradient ... 0.0001419712 MAX gradient ... 0.0003759100 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001391431 -0.001033001 -0.000570866 2 C : -0.000254529 0.009293824 -0.000687478 3 C : -0.006669976 -0.004571614 -0.003124692 4 C : 0.007204410 -0.003507455 0.003382666 5 C : -0.000693949 0.010219567 -0.002162256 6 C : -0.001848545 -0.002233029 0.001110644 7 H : 0.000007147 -0.000711567 0.000255172 8 H : 0.000291860 -0.002637588 0.000542315 9 H : 0.000660422 -0.001680218 0.001161802 10 H : 0.001453921 -0.000220916 0.000575343 11 H : 0.000764273 0.001518222 -0.002088512 12 H : -0.001461987 -0.001064323 -0.000044431 13 H : -0.001269690 0.001607266 0.001841345 14 H : 0.001070090 -0.002021751 -0.000046969 15 H : -0.000873773 -0.002251891 -0.000799431 16 H : 0.000228898 -0.000705525 0.000655346 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000019922 0.0000092970 -0.0000708647 Norm of the Cartesian gradient ... 0.0201514979 RMS gradient ... 0.0029086182 MAX gradient ... 0.0102195673 ------- TIMINGS ------- Total SCF gradient time .... 0.369 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 4.7%) RI-J Coulomb gradient .... 0.079 sec ( 21.4%) XC gradient .... 0.240 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.150404129 Eh Current gradient norm .... 0.020151498 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 .... 0.820834027 Lowest eigenvalues of augmented Hessian: -0.001916422 0.002843448 0.016159537 0.025759641 0.029220771 Length of the computed step .... 0.695837124 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000297 iter: 5 x= -0.004674 g= 107.228615 f(x)= 0.154561 iter: 10 x= -0.006212 g= 23.565832 f(x)= 0.000000 The output lambda is .... -0.006212 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0339683110 Transforming coordinates: Iter 0: RMS(Cart)= 0.0482552954 RMS(Int)= 0.0338658287 Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000059 done Storing new coordinates .... done The predicted energy change is .... -0.000790620 Previously predicted energy change .... -0.000940653 Actually observed energy change .... -0.001153928 Ratio of predicted to observed change .... 1.226730436 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011539280 0.0000050000 NO RMS gradient 0.0012421498 0.0001000000 NO MAX gradient 0.0035781690 0.0003000000 NO RMS step 0.0339683110 0.0020000000 NO MAX step 0.0854114898 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.50 Max(Dihed) 4.89 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) 1.4951 -0.001736 -0.0015 1.4936 2. B(C 2,C 1) 1.5584 0.001801 0.0006 1.5590 3. B(C 3,C 2) 1.5660 0.003578 -0.0004 1.5656 4. B(C 4,C 3) 1.5536 0.002666 -0.0009 1.5527 5. B(C 5,C 4) 1.4938 -0.002187 -0.0016 1.4921 6. B(C 5,C 0) 1.3442 -0.001329 -0.0008 1.3433 7. B(H 6,C 0) 1.1029 -0.000655 -0.0002 1.1027 8. B(H 7,C 1) 1.1125 -0.000137 -0.0002 1.1123 9. B(H 8,C 1) 1.1139 0.000168 0.0000 1.1139 10. B(H 9,C 2) 1.1089 0.000221 0.0004 1.1093 11. B(H 10,C 2) 1.1075 0.000022 0.0001 1.1076 12. B(H 11,C 3) 1.1092 0.000112 0.0005 1.1097 13. B(H 12,C 3) 1.1078 0.000020 0.0002 1.1080 14. B(H 13,C 4) 1.1149 0.000021 0.0003 1.1153 15. B(H 14,C 4) 1.1121 -0.000168 -0.0001 1.1120 16. B(H 15,C 5) 1.1030 -0.000613 -0.0003 1.1027 17. A(C 1,C 0,C 5) 124.56 0.000336 -0.00 124.56 18. A(C 1,C 0,H 6) 116.19 -0.000561 0.02 116.21 19. A(C 5,C 0,H 6) 119.20 0.000233 -0.03 119.16 20. A(C 0,C 1,H 8) 108.56 0.001325 0.14 108.70 21. A(C 0,C 1,C 2) 116.49 0.000454 -0.07 116.42 22. A(C 2,C 1,H 8) 108.14 -0.002061 -0.43 107.71 23. A(C 0,C 1,H 7) 109.94 0.001864 0.43 110.38 24. A(H 7,C 1,H 8) 104.31 0.000763 0.13 104.44 25. A(C 2,C 1,H 7) 108.69 -0.002344 -0.21 108.48 26. A(C 3,C 2,H 9) 108.05 -0.001135 -0.09 107.96 27. A(C 1,C 2,H 9) 108.76 0.000818 0.14 108.90 28. A(C 1,C 2,C 3) 117.64 -0.000772 -0.21 117.44 29. A(H 9,C 2,H 10) 106.24 0.001801 0.34 106.58 30. A(C 3,C 2,H 10) 107.42 -0.000938 -0.19 107.23 31. A(C 1,C 2,H 10) 108.17 0.000502 0.05 108.22 32. A(C 2,C 3,C 4) 117.48 -0.001154 -0.24 117.24 33. A(H 11,C 3,H 12) 106.28 0.001960 0.39 106.67 34. A(C 4,C 3,H 12) 108.60 -0.000830 0.15 108.75 35. A(C 2,C 3,H 12) 108.08 0.000711 -0.20 107.87 36. A(C 4,C 3,H 11) 108.45 0.000932 0.08 108.53 37. A(C 2,C 3,H 11) 107.41 -0.001282 -0.12 107.29 38. A(H 13,C 4,H 14) 104.21 0.000964 0.12 104.33 39. A(C 3,C 4,H 14) 107.49 -0.002421 -0.49 107.00 40. A(C 5,C 4,H 13) 109.80 0.001169 0.50 110.31 41. A(C 3,C 4,H 13) 109.53 -0.001220 -0.20 109.33 42. A(C 5,C 4,H 14) 109.56 0.001362 0.33 109.89 43. A(C 3,C 4,C 5) 115.61 0.000174 -0.24 115.37 44. A(C 4,C 5,H 15) 116.33 -0.001309 0.08 116.41 45. A(C 0,C 5,H 15) 119.22 0.000034 -0.02 119.20 46. A(C 0,C 5,C 4) 124.45 0.001272 -0.06 124.40 47. D(H 7,C 1,C 0,C 5) -131.32 0.001037 -0.61 -131.92 48. D(H 7,C 1,C 0,H 6) 51.38 0.000833 -0.14 51.24 49. D(C 2,C 1,C 0,H 6) 175.56 -0.000422 -0.12 175.44 50. D(H 8,C 1,C 0,C 5) 115.16 -0.001562 -1.09 114.07 51. D(C 2,C 1,C 0,C 5) -7.14 -0.000217 -0.58 -7.72 52. D(C 3,C 2,C 1,H 7) 121.06 0.001802 -1.88 119.18 53. D(C 3,C 2,C 1,C 0) -3.75 0.000914 -2.23 -5.98 54. D(H 9,C 2,C 1,H 8) -3.09 -0.000929 -2.13 -5.22 55. D(H 9,C 2,C 1,H 7) -115.76 0.000382 -2.02 -117.78 56. D(H 9,C 2,C 1,C 0) 119.42 -0.000506 -2.36 117.06 57. D(C 3,C 2,C 1,H 8) -126.27 0.000491 -2.00 -128.27 58. D(C 4,C 3,C 2,H 10) 140.49 -0.002233 4.51 145.00 59. D(C 4,C 3,C 2,H 9) -105.27 -0.001168 4.76 -100.51 60. D(H 11,C 3,C 2,C 1) -104.21 -0.000973 4.89 -99.32 61. D(C 4,C 3,C 2,C 1) 18.26 -0.001592 4.76 23.02 62. D(H 11,C 3,C 2,H 10) 18.01 -0.001613 4.64 22.65 63. D(H 11,C 3,C 2,H 9) 132.25 -0.000549 4.89 137.14 64. D(H 13,C 4,C 3,H 11) -135.91 -0.000050 -4.41 -140.32 65. D(H 13,C 4,C 3,C 2) 102.15 0.001726 -4.16 97.99 66. D(C 5,C 4,C 3,H 12) -145.48 0.001621 -4.16 -149.64 67. D(C 5,C 4,C 3,H 11) 99.43 -0.000746 -4.74 94.69 68. D(H 13,C 4,C 3,H 12) -20.82 0.002316 -3.84 -24.65 69. D(C 5,C 4,C 3,C 2) -22.51 0.001030 -4.49 -27.00 70. D(C 0,C 5,C 4,H 14) 134.49 -0.001866 1.26 135.75 71. D(C 0,C 5,C 4,H 13) -111.63 0.000678 1.85 -109.78 72. D(C 0,C 5,C 4,C 3) 12.89 0.000137 1.82 14.71 73. D(H 15,C 5,C 0,H 6) 0.13 0.000401 0.01 0.14 74. D(H 15,C 5,C 0,C 1) -177.10 0.000211 0.48 -176.61 75. D(C 4,C 5,C 0,H 6) 179.66 -0.000112 0.31 179.97 76. D(H 15,C 5,C 4,C 3) -167.57 -0.000357 2.12 -165.45 77. D(C 4,C 5,C 0,C 1) 2.43 -0.000302 0.79 3.22 78. D(H 15,C 5,C 4,H 13) 67.91 0.000184 2.14 70.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.353 %) Internal coordinates : 0.000 s ( 0.415 %) B/P matrices and projection : 0.000 s ( 8.734 %) Hessian update/contruction : 0.000 s ( 3.485 %) Making the step : 0.001 s (14.419 %) Converting the step to Cartesian: 0.000 s ( 0.954 %) Storing new data : 0.000 s ( 0.436 %) Checking convergence : 0.000 s ( 0.560 %) Final printing : 0.003 s (70.643 %) Total time : 0.005 s Time for energy+gradient : 4.188 s Time for complete geometry iter : 4.801 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.702791 1.367176 -0.401245 C -1.522576 0.148750 -0.126090 C -0.734588 -1.152046 0.216679 C 0.825144 -1.096127 0.099582 C 1.488586 0.303641 0.198744 C 0.627588 1.445099 -0.228295 H -1.257076 2.265877 -0.719142 H -2.200421 -0.063979 -0.981969 H -2.208348 0.364105 0.724903 H -0.990409 -1.467003 1.249111 H -1.086127 -1.958809 -0.455897 H 1.100967 -1.550420 -0.874556 H 1.250580 -1.749623 0.886715 H 1.859968 0.464987 1.237921 H 2.411116 0.272123 -0.421337 H 1.138387 2.406249 -0.405125 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328083 2.583589 -0.758243 1 C 6.0000 0 12.011 -2.877251 0.281097 -0.238276 2 C 6.0000 0 12.011 -1.388170 -2.177052 0.409463 3 C 6.0000 0 12.011 1.559297 -2.071380 0.188182 4 C 6.0000 0 12.011 2.813020 0.573799 0.375572 5 C 6.0000 0 12.011 1.185970 2.730842 -0.431416 6 H 1.0000 0 1.008 -2.375530 4.281887 -1.358981 7 H 1.0000 0 1.008 -4.158194 -0.120902 -1.855652 8 H 1.0000 0 1.008 -4.173174 0.688058 1.369868 9 H 1.0000 0 1.008 -1.871601 -2.772233 2.360478 10 H 1.0000 0 1.008 -2.052483 -3.701613 -0.861520 11 H 1.0000 0 1.008 2.080527 -2.929870 -1.652670 12 H 1.0000 0 1.008 2.363254 -3.306309 1.675649 13 H 1.0000 0 1.008 3.514830 0.878698 2.339333 14 H 1.0000 0 1.008 4.556349 0.514238 -0.796211 15 H 1.0000 0 1.008 2.151239 4.547152 -0.765576 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.494094464739 0.00000000 0.00000000 C 2 1 0 1.559001732158 116.33334066 0.00000000 C 3 2 1 1.565120922012 117.22225139 354.02179785 C 4 3 2 1.552204944896 116.96121440 22.96857282 C 1 2 3 1.343835371506 124.52562356 352.29636440 H 1 2 3 1.102702498500 116.22628451 175.45257421 H 2 1 3 1.112320623734 110.40317371 235.79052691 H 2 1 3 1.113934949875 108.71246937 121.76140728 H 3 2 1 1.109305613601 108.96340251 117.03961231 H 3 2 1 1.107611662396 108.28935061 232.57880705 H 4 3 2 1.109686548087 107.38281140 260.67226415 H 4 3 2 1.107985410478 107.96442596 146.00402319 H 5 4 3 1.115278807425 109.40933601 97.97528754 H 5 4 3 1.112004628834 107.06204662 210.46660381 H 6 1 2 1.102720488812 119.24086615 183.39226105 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.823429356564 0.00000000 0.00000000 C 2 1 0 2.946086316087 116.33334066 0.00000000 C 3 2 1 2.957649909073 117.22225139 354.02179785 C 4 3 2 2.933242249571 116.96121440 22.96857282 C 1 2 3 2.539480821223 124.52562356 352.29636440 H 1 2 3 2.083805729356 116.22628451 175.45257421 H 2 1 3 2.101981351969 110.40317371 235.79052691 H 2 1 3 2.105031986266 108.71246937 121.76140728 H 3 2 1 2.096283808527 108.96340251 117.03961231 H 3 2 1 2.093082704666 108.28935061 232.57880705 H 4 3 2 2.097003670381 107.38281140 260.67226415 H 4 3 2 2.093788986184 107.96442596 146.00402319 H 5 4 3 2.107571508999 109.40933601 97.97528754 H 5 4 3 2.101384208148 107.06204662 210.46660381 H 6 1 2 2.083839726118 119.24086615 183.39226105 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2179 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5887 la=0 lb=0: 732 shell pairs la=1 lb=0: 819 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 232.699823220121 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.265e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68159 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4260 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1369207446916505 0.00e+00 7.53e-04 3.78e-03 1.54e-02 0.700 0.1 2 -234.1373761732573655 -4.55e-04 7.08e-04 3.48e-03 1.20e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1377284718177236 -3.52e-04 5.55e-04 2.64e-03 8.69e-03 0.700 0.1 4 -234.1379787578477192 -2.50e-04 1.37e-03 6.38e-03 6.18e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1385645131508397 -5.86e-04 5.10e-05 1.91e-04 1.08e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1385648182670991 -3.05e-07 4.14e-05 1.55e-04 4.36e-05 0.1 7 -234.1385648805193398 -6.23e-08 1.36e-05 6.73e-05 1.79e-05 0.1 8 -234.1385648827097441 -2.19e-09 9.30e-06 4.30e-05 1.50e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.13856489123012 Eh -6371.23426 eV Components: Nuclear Repulsion : 232.69982322012052 Eh 6332.08411 eV Electronic Energy : -466.83838811135064 Eh -12703.31836 eV One Electron Energy: -775.05719577727939 Eh -21090.37851 eV Two Electron Energy: 308.21880766592875 Eh 8387.06015 eV Virial components: Potential Energy : -465.34816526490317 Eh -12662.76734 eV Kinetic Energy : 231.20960037367303 Eh 6291.53308 eV Virial Ratio : 2.01266800562271 DFT components: N(Alpha) : 23.000024226972 electrons N(Beta) : 23.000024226972 electrons N(Total) : 46.000048453944 electrons E(X) : -34.354210308843 Eh E(C) : -1.505666524966 Eh E(XC) : -35.859876833809 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.1904e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3000e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3038e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0810e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4985e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7010e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012927099 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.151491990271 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000188493 0.000326911 -0.000091825 2 C : -0.000375077 0.000008583 -0.000020496 3 C : -0.000183414 -0.000303227 0.000054473 4 C : 0.000206941 -0.000288567 0.000028719 5 C : 0.000367706 0.000045476 0.000050899 6 C : 0.000169390 0.000343781 -0.000048628 7 H : -0.000049177 0.000093667 -0.000031085 8 H : -0.000104546 -0.000000256 -0.000034426 9 H : -0.000107760 0.000011823 0.000022012 10 H : -0.000056952 -0.000090657 0.000051507 11 H : -0.000051413 -0.000099172 -0.000010654 12 H : 0.000064060 -0.000094346 -0.000025350 13 H : 0.000058191 -0.000087299 0.000034157 14 H : 0.000103052 0.000022450 0.000046879 15 H : 0.000103556 0.000011010 -0.000009052 16 H : 0.000043934 0.000099824 -0.000017129 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 ... 0.0009808508 RMS gradient ... 0.0001415736 MAX gradient ... 0.0003750765 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002024848 -0.001634732 -0.000663137 2 C : -0.000198357 0.011176577 -0.001100403 3 C : -0.007879052 -0.004770584 -0.003052390 4 C : 0.008673001 -0.003666118 0.003219486 5 C : -0.001392871 0.012390660 -0.002434796 6 C : -0.002428465 -0.003007660 0.001368523 7 H : 0.000098693 -0.000846765 0.000286201 8 H : 0.000338508 -0.003270188 0.000779990 9 H : 0.000919561 -0.002060695 0.001538766 10 H : 0.001593845 -0.000248571 0.000635170 11 H : 0.001009069 0.001668743 -0.002629037 12 H : -0.001738612 -0.001209570 -0.000129175 13 H : -0.001499677 0.001694948 0.002314087 14 H : 0.001229545 -0.002462765 0.000036597 15 H : -0.000966540 -0.002868279 -0.000941488 16 H : 0.000216505 -0.000885001 0.000771606 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000565353 0.0000338523 -0.0000967372 Norm of the Cartesian gradient ... 0.0239209027 RMS gradient ... 0.0034526849 MAX gradient ... 0.0123906603 ------- TIMINGS ------- Total SCF gradient time .... 0.331 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 3.2%) RI-J Coulomb gradient .... 0.080 sec ( 24.2%) XC gradient .... 0.208 sec ( 62.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.151491990 Eh Current gradient norm .... 0.023920903 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 .... 0.822461365 Lowest eigenvalues of augmented Hessian: -0.002184723 0.002943622 0.016179094 0.025762528 0.029221288 Length of the computed step .... 0.691608142 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000297 iter: 5 x= -0.003666 g= 165.972203 f(x)= 0.141603 iter: 10 x= -0.004077 g= 74.332915 f(x)= 0.000000 The output lambda is .... -0.004077 (10 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0509524665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0721298911 RMS(Int)= 0.7123331428 Iter 5: RMS(Cart)= 0.0000000870 RMS(Int)= 0.0000000736 done Storing new coordinates .... done The predicted energy change is .... -0.001210947 Previously predicted energy change .... -0.000790620 Actually observed energy change .... -0.001087862 Ratio of predicted to observed change .... 1.375959642 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010878617 0.0000050000 NO RMS gradient 0.0014824788 0.0001000000 NO MAX gradient 0.0038964953 0.0003000000 NO RMS step 0.0509524665 0.0020000000 NO MAX step 0.1314135678 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.85 Max(Dihed) 7.53 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) 1.4941 -0.002331 -0.0025 1.4916 2. B(C 2,C 1) 1.5590 0.001640 0.0023 1.5613 3. B(C 3,C 2) 1.5651 0.003896 0.0011 1.5662 4. B(C 4,C 3) 1.5522 0.002546 0.0003 1.5525 5. B(C 5,C 4) 1.4922 -0.003082 -0.0024 1.4898 6. B(C 5,C 0) 1.3438 -0.002016 -0.0010 1.3428 7. B(H 6,C 0) 1.1027 -0.000822 -0.0004 1.1023 8. B(H 7,C 1) 1.1123 -0.000180 -0.0003 1.1121 9. B(H 8,C 1) 1.1139 0.000210 0.0000 1.1140 10. B(H 9,C 2) 1.1093 0.000293 0.0005 1.1098 11. B(H 10,C 2) 1.1076 0.000062 0.0000 1.1076 12. B(H 11,C 3) 1.1097 0.000177 0.0006 1.1103 13. B(H 12,C 3) 1.1080 0.000068 0.0001 1.1081 14. B(H 13,C 4) 1.1153 0.000088 0.0003 1.1156 15. B(H 14,C 4) 1.1120 -0.000196 -0.0002 1.1118 16. B(H 15,C 5) 1.1027 -0.000795 -0.0004 1.1023 17. A(C 1,C 0,C 5) 124.53 0.000480 -0.01 124.52 18. A(C 1,C 0,H 6) 116.23 -0.000629 0.01 116.24 19. A(C 5,C 0,H 6) 119.17 0.000158 -0.02 119.15 20. A(C 0,C 1,H 8) 108.71 0.001673 0.29 109.00 21. A(C 0,C 1,C 2) 116.33 0.000381 -0.04 116.29 22. A(C 2,C 1,H 8) 107.73 -0.002546 -0.74 106.98 23. A(C 0,C 1,H 7) 110.40 0.002405 0.71 111.12 24. A(H 7,C 1,H 8) 104.46 0.000939 0.22 104.67 25. A(C 2,C 1,H 7) 108.52 -0.002876 -0.44 108.08 26. A(C 3,C 2,H 9) 108.03 -0.001267 -0.27 107.76 27. A(C 1,C 2,H 9) 108.96 0.000925 0.22 109.18 28. A(C 1,C 2,C 3) 117.22 -0.000863 -0.36 116.86 29. A(H 9,C 2,H 10) 106.57 0.002251 0.66 107.23 30. A(C 3,C 2,H 10) 107.27 -0.001426 -0.24 107.03 31. A(C 1,C 2,H 10) 108.29 0.000684 0.09 108.38 32. A(C 2,C 3,C 4) 116.96 -0.001275 -0.41 116.55 33. A(H 11,C 3,H 12) 106.66 0.002299 0.77 107.43 34. A(C 4,C 3,H 12) 108.81 -0.000886 0.20 109.01 35. A(C 2,C 3,H 12) 107.96 0.000670 -0.26 107.71 36. A(C 4,C 3,H 11) 108.60 0.001041 0.14 108.74 37. A(C 2,C 3,H 11) 107.38 -0.001495 -0.31 107.07 38. A(H 13,C 4,H 14) 104.32 0.001032 0.26 104.59 39. A(C 3,C 4,H 14) 107.06 -0.003095 -0.85 106.22 40. A(C 5,C 4,H 13) 110.37 0.001485 0.82 111.19 41. A(C 3,C 4,H 13) 109.41 -0.001475 -0.37 109.04 42. A(C 5,C 4,H 14) 109.92 0.001884 0.51 110.44 43. A(C 3,C 4,C 5) 115.15 0.000138 -0.34 114.81 44. A(C 4,C 5,H 15) 116.45 -0.001545 0.07 116.52 45. A(C 0,C 5,H 15) 119.24 0.000006 -0.02 119.22 46. A(C 0,C 5,C 4) 124.31 0.001537 -0.05 124.27 47. D(H 7,C 1,C 0,C 5) -131.91 0.001252 -0.76 -132.67 48. D(H 7,C 1,C 0,H 6) 51.24 0.001045 -0.12 51.13 49. D(C 2,C 1,C 0,H 6) 175.45 -0.000534 -0.15 175.30 50. D(H 8,C 1,C 0,C 5) 114.06 -0.002095 -1.57 112.48 51. D(C 2,C 1,C 0,C 5) -7.70 -0.000327 -0.79 -8.50 52. D(C 3,C 2,C 1,H 7) 119.19 0.002154 -2.79 116.41 53. D(C 3,C 2,C 1,C 0) -5.98 0.001041 -3.33 -9.31 54. D(H 9,C 2,C 1,H 8) -5.24 -0.000989 -3.51 -8.75 55. D(H 9,C 2,C 1,H 7) -117.79 0.000577 -3.22 -121.01 56. D(H 9,C 2,C 1,C 0) 117.04 -0.000536 -3.77 113.27 57. D(C 3,C 2,C 1,H 8) -128.26 0.000588 -3.07 -131.33 58. D(C 4,C 3,C 2,H 10) 144.94 -0.002627 6.68 151.62 59. D(C 4,C 3,C 2,H 9) -100.52 -0.001350 7.19 -93.33 60. D(H 11,C 3,C 2,C 1) -99.33 -0.001089 7.36 -91.97 61. D(C 4,C 3,C 2,C 1) 22.97 -0.001795 7.02 29.99 62. D(H 11,C 3,C 2,H 10) 22.64 -0.001922 7.02 29.66 63. D(H 11,C 3,C 2,H 9) 137.18 -0.000645 7.53 144.71 64. D(H 13,C 4,C 3,H 11) -140.36 -0.000078 -6.66 -147.02 65. D(H 13,C 4,C 3,C 2) 97.98 0.001972 -6.07 91.91 66. D(C 5,C 4,C 3,H 12) -149.60 0.001846 -6.12 -155.71 67. D(C 5,C 4,C 3,H 11) 94.67 -0.000965 -7.19 87.47 68. D(H 13,C 4,C 3,H 12) -24.63 0.002733 -5.58 -30.21 69. D(C 5,C 4,C 3,C 2) -26.99 0.001085 -6.60 -33.60 70. D(C 0,C 5,C 4,H 14) 135.70 -0.002256 1.75 137.45 71. D(C 0,C 5,C 4,H 13) -109.76 0.000917 2.77 -106.99 72. D(C 0,C 5,C 4,C 3) 14.71 0.000260 2.71 17.42 73. D(H 15,C 5,C 0,H 6) 0.15 0.000528 0.02 0.17 74. D(H 15,C 5,C 0,C 1) -176.61 0.000338 0.68 -175.93 75. D(C 4,C 5,C 0,H 6) 179.98 -0.000090 0.44 180.42 76. D(H 15,C 5,C 4,C 3) -165.45 -0.000340 3.12 -162.33 77. D(C 4,C 5,C 0,C 1) 3.22 -0.000280 1.10 4.33 78. D(H 15,C 5,C 4,H 13) 70.08 0.000317 3.18 73.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.535 %) Internal coordinates : 0.000 s ( 0.663 %) B/P matrices and projection : 0.001 s (16.980 %) Hessian update/contruction : 0.000 s ( 4.790 %) Making the step : 0.001 s (26.518 %) Converting the step to Cartesian: 0.000 s ( 1.775 %) Storing new data : 0.000 s ( 0.749 %) Checking convergence : 0.000 s ( 0.898 %) Final printing : 0.002 s (47.070 %) Total time : 0.005 s Time for energy+gradient : 3.851 s Time for complete geometry iter : 4.433 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.695939 1.358135 -0.425467 C -1.519211 0.147609 -0.133656 C -0.729462 -1.144781 0.245320 C 0.823605 -1.090774 0.059002 C 1.479219 0.304918 0.229834 C 0.630369 1.441624 -0.225351 H -1.244650 2.249726 -0.770583 H -2.192726 -0.094865 -0.984685 H -2.205756 0.370837 0.714702 H -0.937402 -1.404474 1.304041 H -1.103647 -1.981358 -0.376746 H 1.046578 -1.470102 -0.960352 H 1.278283 -1.796462 0.782309 H 1.795228 0.434319 1.291904 H 2.431301 0.275809 -0.343600 H 1.144209 2.399837 -0.406672 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.315133 2.566504 -0.804017 1 C 6.0000 0 12.011 -2.870893 0.278941 -0.252573 2 C 6.0000 0 12.011 -1.378483 -2.163322 0.463587 3 C 6.0000 0 12.011 1.556388 -2.061265 0.111497 4 C 6.0000 0 12.011 2.795320 0.576212 0.434324 5 C 6.0000 0 12.011 1.191225 2.724275 -0.425852 6 H 1.0000 0 1.008 -2.352048 4.251367 -1.456191 7 H 1.0000 0 1.008 -4.143652 -0.179268 -1.860785 8 H 1.0000 0 1.008 -4.168274 0.700781 1.350591 9 H 1.0000 0 1.008 -1.771433 -2.654071 2.464280 10 H 1.0000 0 1.008 -2.085591 -3.744223 -0.711946 11 H 1.0000 0 1.008 1.977746 -2.778091 -1.814802 12 H 1.0000 0 1.008 2.415604 -3.394821 1.478351 13 H 1.0000 0 1.008 3.392489 0.820744 2.441345 14 H 1.0000 0 1.008 4.594493 0.521203 -0.649310 15 H 1.0000 0 1.008 2.162242 4.535034 -0.768499 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492750680497 0.00000000 0.00000000 C 2 1 0 1.561281397544 116.08792531 0.00000000 C 3 2 1 1.565134980147 116.38973936 350.70829974 C 4 3 2 1.551441831193 115.92915280 29.87804661 C 1 2 3 1.343915430144 124.44099205 351.54106625 H 1 2 3 1.102326592244 116.26856965 175.32338915 H 2 1 3 1.112055417206 111.17642693 235.82041114 H 2 1 3 1.113950495832 109.04298148 120.92146171 H 3 2 1 1.109761168888 109.29887443 113.22486978 H 3 2 1 1.107628654583 108.54199063 229.83795821 H 4 3 2 1.110265251332 107.26468870 268.01516819 H 4 3 2 1.108106958710 107.90720379 152.55941042 H 5 4 3 1.115615459717 109.20045365 91.88555841 H 5 4 3 1.111815286203 106.35130877 204.20021617 H 6 1 2 1.102306746051 119.31109545 184.07751408 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820889972365 0.00000000 0.00000000 C 2 1 0 2.950394259344 116.08792531 0.00000000 C 3 2 1 2.957676475097 116.38973936 350.70829974 C 4 3 2 2.931800173663 115.92915280 29.87804661 C 1 2 3 2.539632110123 124.44099205 351.54106625 H 1 2 3 2.083095369479 116.26856965 175.32338915 H 2 1 3 2.101480184263 111.17642693 235.82041114 H 2 1 3 2.105061363869 109.04298148 120.92146171 H 3 2 1 2.097144683259 109.29887443 113.22486978 H 3 2 1 2.093114815245 108.54199063 229.83795821 H 4 3 2 2.098097261026 107.26468870 268.01516819 H 4 3 2 2.094018679055 107.90720379 152.55941042 H 5 4 3 2.108207689633 109.20045365 91.88555841 H 5 4 3 2.101026402430 106.35130877 204.20021617 H 6 1 2 2.083057865609 119.31109545 184.07751408 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2180 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5900 la=0 lb=0: 732 shell pairs la=1 lb=0: 820 shell pairs la=1 lb=1: 247 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.069095951646 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.922e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68153 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4260 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1364798540926415 0.00e+00 1.09e-03 5.85e-03 2.30e-02 0.700 0.1 2 -234.1374950626418183 -1.02e-03 1.03e-03 5.38e-03 1.78e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1382794451027678 -7.84e-04 8.04e-04 4.08e-03 1.29e-02 0.700 0.1 4 -234.1388364313158661 -5.57e-04 1.99e-03 9.85e-03 9.20e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1401398747779297 -1.30e-03 7.40e-05 2.76e-04 1.57e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1401405282286134 -6.53e-07 5.96e-05 2.25e-04 6.81e-05 0.1 7 -234.1401406601472388 -1.32e-07 2.11e-05 9.29e-05 2.68e-05 0.1 8 -234.1401406659861379 -5.84e-09 1.45e-05 5.34e-05 2.07e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14014068605147 Eh -6371.27714 eV Components: Nuclear Repulsion : 233.06909595164583 Eh 6342.13253 eV Electronic Energy : -467.20923663769730 Eh -12713.40967 eV One Electron Energy: -775.79046952648241 Eh -21110.33190 eV Two Electron Energy: 308.58123288878511 Eh 8396.92224 eV Virial components: Potential Energy : -465.35040844085972 Eh -12662.82838 eV Kinetic Energy : 231.21026775480823 Eh 6291.55124 eV Virial Ratio : 2.01267189800736 DFT components: N(Alpha) : 23.000040327128 electrons N(Beta) : 23.000040327128 electrons N(Total) : 46.000080654255 electrons E(X) : -34.354328263412 Eh E(C) : -1.505776603079 Eh E(XC) : -35.860104866491 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8389e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3363e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4527e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5673e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0653e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3248e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012973772 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.153114458440 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000186300 0.000324459 -0.000096832 2 C : -0.000373486 0.000007322 -0.000020947 3 C : -0.000181368 -0.000300175 0.000061201 4 C : 0.000205670 -0.000285854 0.000019092 5 C : 0.000364167 0.000044330 0.000057747 6 C : 0.000169581 0.000341149 -0.000047993 7 H : -0.000049331 0.000094147 -0.000033707 8 H : -0.000105829 -0.000000958 -0.000034556 9 H : -0.000108584 0.000011749 0.000021378 10 H : -0.000056616 -0.000090403 0.000053619 11 H : -0.000051415 -0.000099130 -0.000007137 12 H : 0.000063465 -0.000092423 -0.000027458 13 H : 0.000058502 -0.000088219 0.000029274 14 H : 0.000103330 0.000022133 0.000049278 15 H : 0.000103709 0.000010947 -0.000005812 16 H : 0.000044505 0.000100924 -0.000017148 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 ... 0.0009757887 RMS gradient ... 0.0001408430 MAX gradient ... 0.0003734865 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002520967 -0.002373377 -0.000871260 2 C : -0.000339763 0.014680540 -0.002256337 3 C : -0.010518456 -0.005755684 -0.002291876 4 C : 0.011708679 -0.004731351 0.002153814 5 C : -0.002252338 0.016453764 -0.001982893 6 C : -0.002760543 -0.004227773 0.001508251 7 H : 0.000187739 -0.001092291 0.000394480 8 H : 0.000407035 -0.004306369 0.001243826 9 H : 0.001313086 -0.002766941 0.002131046 10 H : 0.001903059 -0.000091024 0.000742973 11 H : 0.001456915 0.001824502 -0.003346254 12 H : -0.002397554 -0.001191811 -0.000319099 13 H : -0.001739040 0.001790647 0.002895547 14 H : 0.001417782 -0.003048902 0.000151116 15 H : -0.001172999 -0.003975524 -0.001128805 16 H : 0.000265429 -0.001188408 0.000975472 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000159135 -0.0000062960 -0.0000417694 Norm of the Cartesian gradient ... 0.0310581100 RMS gradient ... 0.0044828520 MAX gradient ... 0.0164537641 ------- TIMINGS ------- Total SCF gradient time .... 0.333 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.013 sec ( 4.1%) RI-J Coulomb gradient .... 0.080 sec ( 24.1%) XC gradient .... 0.207 sec ( 62.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.153114458 Eh Current gradient norm .... 0.031058110 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 .... 0.856877235 Lowest eigenvalues of augmented Hessian: -0.002135741 0.002503862 0.016225155 0.025769496 0.029224655 Length of the computed step .... 0.601627043 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000297 iter: 5 x= -0.003143 g= 146.602504 f(x)= 0.086167 iter: 10 x= -0.003324 g= 85.104527 f(x)= 0.000000 The output lambda is .... -0.003324 (10 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0509524665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0723181980 RMS(Int)= 0.0505391971 Iter 5: RMS(Cart)= 0.0000000802 RMS(Int)= 0.0000000677 done Storing new coordinates .... done The predicted energy change is .... -0.001243716 Previously predicted energy change .... -0.001210947 Actually observed energy change .... -0.001622468 Ratio of predicted to observed change .... 1.339834063 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0016224682 0.0000050000 NO RMS gradient 0.0019144681 0.0001000000 NO MAX gradient 0.0051599723 0.0003000000 NO RMS step 0.0509524665 0.0020000000 NO MAX step 0.1320099006 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0019 Max(Angles) 0.64 Max(Dihed) 7.56 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) 1.4928 -0.003078 -0.0019 1.4909 2. B(C 2,C 1) 1.5613 0.002005 0.0016 1.5629 3. B(C 3,C 2) 1.5651 0.005160 -0.0004 1.5648 4. B(C 4,C 3) 1.5514 0.003005 -0.0003 1.5512 5. B(C 5,C 4) 1.4899 -0.004416 -0.0012 1.4887 6. B(C 5,C 0) 1.3439 -0.002437 -0.0010 1.3429 7. B(H 6,C 0) 1.1023 -0.001100 -0.0002 1.1021 8. B(H 7,C 1) 1.1121 -0.000259 -0.0002 1.1119 9. B(H 8,C 1) 1.1140 0.000259 0.0000 1.1140 10. B(H 9,C 2) 1.1098 0.000373 0.0005 1.1103 11. B(H 10,C 2) 1.1076 0.000009 0.0003 1.1079 12. B(H 11,C 3) 1.1103 0.000219 0.0007 1.1109 13. B(H 12,C 3) 1.1081 0.000036 0.0004 1.1085 14. B(H 13,C 4) 1.1156 0.000192 0.0003 1.1159 15. B(H 14,C 4) 1.1118 -0.000318 -0.0000 1.1118 16. B(H 15,C 5) 1.1023 -0.001070 -0.0003 1.1020 17. A(C 1,C 0,C 5) 124.44 0.000652 -0.02 124.42 18. A(C 1,C 0,H 6) 116.27 -0.000777 0.02 116.29 19. A(C 5,C 0,H 6) 119.18 0.000135 -0.02 119.17 20. A(C 0,C 1,H 8) 109.04 0.002218 0.17 109.22 21. A(C 0,C 1,C 2) 116.09 0.000378 -0.04 116.05 22. A(C 2,C 1,H 8) 107.02 -0.003434 -0.57 106.46 23. A(C 0,C 1,H 7) 111.18 0.003329 0.52 111.70 24. A(H 7,C 1,H 8) 104.67 0.001173 0.14 104.81 25. A(C 2,C 1,H 7) 108.16 -0.003803 -0.27 107.89 26. A(C 3,C 2,H 9) 107.91 -0.001433 -0.26 107.66 27. A(C 1,C 2,H 9) 109.30 0.001133 0.18 109.48 28. A(C 1,C 2,C 3) 116.39 -0.001156 -0.31 116.08 29. A(H 9,C 2,H 10) 107.20 0.002973 0.49 107.69 30. A(C 3,C 2,H 10) 107.12 -0.002265 -0.09 107.03 31. A(C 1,C 2,H 10) 108.54 0.001068 0.06 108.60 32. A(C 2,C 3,C 4) 115.93 -0.001552 -0.37 115.56 33. A(H 11,C 3,H 12) 107.42 0.002809 0.64 108.06 34. A(C 4,C 3,H 12) 109.13 -0.000975 0.19 109.32 35. A(C 2,C 3,H 12) 107.91 0.000646 -0.21 107.70 36. A(C 4,C 3,H 11) 108.88 0.001280 0.09 108.97 37. A(C 2,C 3,H 11) 107.26 -0.001857 -0.24 107.02 38. A(H 13,C 4,H 14) 104.57 0.001039 0.25 104.81 39. A(C 3,C 4,H 14) 106.35 -0.004377 -0.58 105.77 40. A(C 5,C 4,H 13) 111.33 0.002000 0.64 111.97 41. A(C 3,C 4,H 13) 109.20 -0.001759 -0.36 108.84 42. A(C 5,C 4,H 14) 110.50 0.002811 0.38 110.89 43. A(C 3,C 4,C 5) 114.33 0.000092 -0.32 114.01 44. A(C 4,C 5,H 15) 116.61 -0.002026 0.12 116.73 45. A(C 0,C 5,H 15) 119.31 0.000021 -0.03 119.28 46. A(C 0,C 5,C 4) 124.08 0.002008 -0.08 124.00 47. D(H 7,C 1,C 0,C 5) -132.64 0.001567 -0.37 -133.01 48. D(H 7,C 1,C 0,H 6) 51.14 0.001387 0.04 51.19 49. D(C 2,C 1,C 0,H 6) 175.32 -0.000681 0.09 175.41 50. D(H 8,C 1,C 0,C 5) 112.46 -0.003021 -0.97 111.49 51. D(C 2,C 1,C 0,C 5) -8.46 -0.000501 -0.33 -8.79 52. D(C 3,C 2,C 1,H 7) 116.43 0.002724 -3.29 113.15 53. D(C 3,C 2,C 1,C 0) -9.29 0.001149 -3.72 -13.01 54. D(H 9,C 2,C 1,H 8) -8.77 -0.001183 -3.86 -12.63 55. D(H 9,C 2,C 1,H 7) -121.05 0.000884 -3.70 -124.75 56. D(H 9,C 2,C 1,C 0) 113.22 -0.000691 -4.13 109.09 57. D(C 3,C 2,C 1,H 8) -131.29 0.000657 -3.45 -134.74 58. D(C 4,C 3,C 2,H 10) 151.50 -0.003087 6.84 158.34 59. D(C 4,C 3,C 2,H 9) -93.36 -0.001479 7.24 -86.12 60. D(H 11,C 3,C 2,C 1) -91.98 -0.001157 7.38 -84.61 61. D(C 4,C 3,C 2,C 1) 29.88 -0.001956 7.05 36.93 62. D(H 11,C 3,C 2,H 10) 29.64 -0.002289 7.16 36.80 63. D(H 11,C 3,C 2,H 9) 144.78 -0.000680 7.56 152.34 64. D(H 13,C 4,C 3,H 11) -147.11 -0.000246 -6.50 -153.61 65. D(H 13,C 4,C 3,C 2) 91.89 0.002269 -5.99 85.90 66. D(C 5,C 4,C 3,H 12) -155.61 0.001978 -5.92 -161.53 67. D(C 5,C 4,C 3,H 11) 87.43 -0.001560 -6.82 80.61 68. D(H 13,C 4,C 3,H 12) -30.15 0.003292 -5.60 -35.75 69. D(C 5,C 4,C 3,C 2) -33.57 0.000955 -6.31 -39.88 70. D(C 0,C 5,C 4,H 14) 137.33 -0.002924 1.75 139.08 71. D(C 0,C 5,C 4,H 13) -106.93 0.001288 2.62 -104.32 72. D(C 0,C 5,C 4,C 3) 17.40 0.000618 2.44 19.84 73. D(H 15,C 5,C 0,H 6) 0.19 0.000733 0.03 0.23 74. D(H 15,C 5,C 0,C 1) -175.92 0.000580 0.47 -175.46 75. D(C 4,C 5,C 0,H 6) -179.56 -0.000098 0.53 -179.03 76. D(H 15,C 5,C 4,C 3) -162.36 -0.000196 2.93 -159.43 77. D(C 4,C 5,C 0,C 1) 4.33 -0.000251 0.97 5.29 78. D(H 15,C 5,C 4,H 13) 73.31 0.000474 3.10 76.41 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.480 %) Internal coordinates : 0.000 s ( 0.522 %) B/P matrices and projection : 0.000 s ( 9.043 %) Hessian update/contruction : 0.000 s ( 3.530 %) Making the step : 0.001 s (16.416 %) Converting the step to Cartesian: 0.000 s ( 1.253 %) Storing new data : 0.000 s ( 0.501 %) Checking convergence : 0.000 s ( 0.522 %) Final printing : 0.003 s (67.732 %) Total time : 0.005 s Time for energy+gradient : 3.811 s Time for complete geometry iter : 4.433 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.688772 1.348662 -0.446052 C -1.515100 0.143499 -0.142631 C -0.721482 -1.136293 0.275372 C 0.819533 -1.083755 0.018161 C 1.469390 0.302403 0.258950 C 0.633603 1.437705 -0.220299 H -1.231913 2.233167 -0.816609 H -2.179097 -0.126068 -0.992784 H -2.208381 0.374854 0.698074 H -0.879657 -1.336982 1.355846 H -1.117731 -2.003311 -0.289192 H 0.988429 -1.386972 -1.037177 H 1.301755 -1.836871 0.673112 H 1.731028 0.399441 1.339363 H 2.447560 0.277429 -0.268938 H 1.150835 2.393092 -0.405197 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.301590 2.548603 -0.842916 1 C 6.0000 0 12.011 -2.863124 0.271174 -0.269533 2 C 6.0000 0 12.011 -1.363403 -2.147283 0.520378 3 C 6.0000 0 12.011 1.548693 -2.048000 0.034319 4 C 6.0000 0 12.011 2.776745 0.571459 0.489344 5 C 6.0000 0 12.011 1.197337 2.716868 -0.416305 6 H 1.0000 0 1.008 -2.327979 4.220074 -1.543167 7 H 1.0000 0 1.008 -4.117897 -0.238234 -1.876090 8 H 1.0000 0 1.008 -4.173235 0.708371 1.319169 9 H 1.0000 0 1.008 -1.662312 -2.526529 2.562177 10 H 1.0000 0 1.008 -2.112205 -3.785709 -0.546493 11 H 1.0000 0 1.008 1.867860 -2.620997 -1.959981 12 H 1.0000 0 1.008 2.459960 -3.471183 1.271998 13 H 1.0000 0 1.008 3.271168 0.754834 2.531030 14 H 1.0000 0 1.008 4.625219 0.524265 -0.508219 15 H 1.0000 0 1.008 2.174763 4.522288 -0.765711 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.492414417133 0.00000000 0.00000000 C 2 1 0 1.562826090198 115.75294675 0.00000000 C 3 2 1 1.563216264260 115.40829744 347.04238787 C 4 3 2 1.549750878759 114.70024045 36.78285912 C 1 2 3 1.344458252010 124.32831005 351.26535228 H 1 2 3 1.102118014833 116.33197531 175.43686299 H 2 1 3 1.111899092349 111.77564852 235.77713414 H 2 1 3 1.113978678023 109.28755430 120.21082977 H 3 2 1 1.110278363785 109.63097903 109.03831184 H 3 2 1 1.107910002245 108.84019046 226.56531553 H 4 3 2 1.110947682131 107.27750473 275.37552481 H 4 3 2 1.108460080029 107.98710698 159.14406541 H 5 4 3 1.115869488003 109.05876881 85.87960828 H 5 4 3 1.111802967709 105.96594470 198.20554732 H 6 1 2 1.102034583819 119.39822109 184.53530507 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.820254526696 0.00000000 0.00000000 C 2 1 0 2.953313305420 115.75294675 0.00000000 C 3 2 1 2.954050627544 115.40829744 347.04238787 C 4 3 2 2.928604736658 114.70024045 36.78285912 C 1 2 3 2.540657894790 124.32831005 351.26535228 H 1 2 3 2.082701215296 116.33197531 175.43686299 H 2 1 3 2.101184773095 111.77564852 235.77713414 H 2 1 3 2.105114620491 109.28755430 120.21082977 H 3 2 1 2.098122039972 109.63097903 109.03831184 H 3 2 1 2.093646485275 108.84019046 226.56531553 H 4 3 2 2.099386868342 107.27750473 275.37552481 H 4 3 2 2.094685981639 107.98710698 159.14406541 H 5 4 3 2.108687733525 109.05876881 85.87960828 H 5 4 3 2.101003123850 105.96594470 198.20554732 H 6 1 2 2.082543553527 119.39822109 184.53530507 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2182 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5901 la=0 lb=0: 732 shell pairs la=1 lb=0: 820 shell pairs la=1 lb=1: 249 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 233.512551913199 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.623e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68163 Total number of batches ... 1074 Average number of points per batch ... 63 Average number of grid points per atom ... 4260 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1382226370128592 0.00e+00 1.03e-03 5.84e-03 2.25e-02 0.700 0.1 2 -234.1392226046624501 -1.00e-03 9.78e-04 5.36e-03 1.74e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1399943489613520 -7.72e-04 7.67e-04 4.07e-03 1.27e-02 0.700 0.1 4 -234.1405421327679619 -5.48e-04 1.90e-03 9.80e-03 9.02e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1418236116133471 -1.28e-03 7.07e-05 2.66e-04 1.50e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1418242059662589 -5.94e-07 5.49e-05 1.99e-04 6.21e-05 0.1 7 -234.1418243303157283 -1.24e-07 1.54e-05 7.76e-05 1.86e-05 0.1 8 -234.1418243282598723 2.06e-09 1.01e-05 4.33e-05 2.02e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14182434141497 Eh -6371.32295 eV Components: Nuclear Repulsion : 233.51255191319871 Eh 6354.19958 eV Electronic Energy : -467.65437625461368 Eh -12725.52253 eV One Electron Energy: -776.67154455572825 Eh -21134.30717 eV Two Electron Energy: 309.01716830111457 Eh 8408.78464 eV Virial components: Potential Energy : -465.35092593834156 Eh -12662.84246 eV Kinetic Energy : 231.20910159692659 Eh 6291.51951 eV Virial Ratio : 2.01268428761771 DFT components: N(Alpha) : 23.000051285436 electrons N(Beta) : 23.000051285436 electrons N(Total) : 46.000102570872 electrons E(X) : -34.354038107891 Eh E(C) : -1.505924736893 Eh E(XC) : -35.859962844784 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0559e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3254e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0077e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5008e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0204e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1735e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013028373 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.154852714048 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000183803 0.000321156 -0.000101344 2 C : -0.000371339 0.000005437 -0.000022216 3 C : -0.000178295 -0.000296287 0.000068442 4 C : 0.000203512 -0.000282235 0.000009498 5 C : 0.000359854 0.000042272 0.000064422 6 C : 0.000169938 0.000337962 -0.000047209 7 H : -0.000049619 0.000094894 -0.000036080 8 H : -0.000107130 -0.000001743 -0.000034861 9 H : -0.000109530 0.000011611 0.000020537 10 H : -0.000055586 -0.000089547 0.000055354 11 H : -0.000051480 -0.000099232 -0.000003468 12 H : 0.000062134 -0.000089420 -0.000028759 13 H : 0.000058964 -0.000089346 0.000024402 14 H : 0.000103034 0.000021310 0.000051154 15 H : 0.000104156 0.000010913 -0.000002871 16 H : 0.000045188 0.000102254 -0.000017001 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 ... 0.0009688544 RMS gradient ... 0.0001398421 MAX gradient ... 0.0003713386 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002682191 -0.002908887 -0.001078699 2 C : -0.000559771 0.016959918 -0.003597577 3 C : -0.012050989 -0.006238313 -0.000662281 4 C : 0.013727874 -0.005184775 0.000184416 5 C : -0.003112702 0.018975217 -0.000794484 6 C : -0.002685200 -0.005022002 0.001435205 7 H : 0.000240371 -0.001230837 0.000452198 8 H : 0.000362871 -0.004923675 0.001704189 9 H : 0.001641940 -0.003223470 0.002611090 10 H : 0.002002888 0.000079165 0.000749896 11 H : 0.001795534 0.001626354 -0.003823488 12 H : -0.002919310 -0.000961518 -0.000494040 13 H : -0.001745220 0.001599595 0.003257553 14 H : 0.001495149 -0.003346096 0.000242259 15 H : -0.001189750 -0.004830384 -0.001266783 16 H : 0.000314123 -0.001370292 0.001080545 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001041694 -0.0000416844 0.0000372469 Norm of the Cartesian gradient ... 0.0355732835 RMS gradient ... 0.0051345612 MAX gradient ... 0.0189752168 ------- TIMINGS ------- Total SCF gradient time .... 0.356 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 5.0%) RI-J Coulomb gradient .... 0.097 sec ( 27.1%) XC gradient .... 0.210 sec ( 58.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.154852714 Eh Current gradient norm .... 0.035573284 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 .... 0.810015281 Lowest eigenvalues of augmented Hessian: -0.006022124 0.003697089 0.016667496 0.025692366 0.029398609 Length of the computed step .... 0.723947786 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000393 iter: 5 x= -0.006189 g= 384.311441 f(x)= 0.758874 iter: 10 x= -0.010562 g= 31.804677 f(x)= 0.000009 The output lambda is .... -0.010562 (12 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0509524665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0712339144 RMS(Int)= 0.0503990831 Iter 5: RMS(Cart)= 0.0000001340 RMS(Int)= 0.0000001024 done Storing new coordinates .... done The predicted energy change is .... -0.003347691 Previously predicted energy change .... -0.001243716 Actually observed energy change .... -0.001738256 Ratio of predicted to observed change .... 1.397630775 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017382556 0.0000050000 NO RMS gradient 0.0021889273 0.0001000000 NO MAX gradient 0.0059642052 0.0003000000 NO RMS step 0.0509524665 0.0020000000 NO MAX step 0.1278043220 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0248 Max(Angles) 2.87 Max(Dihed) 7.32 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) 1.4924 -0.003491 0.0115 1.5039 2. B(C 2,C 1) 1.5628 0.002410 -0.0091 1.5537 3. B(C 3,C 2) 1.5632 0.005964 -0.0248 1.5384 4. B(C 4,C 3) 1.5498 0.003130 -0.0168 1.5330 5. B(C 5,C 4) 1.4890 -0.005288 0.0118 1.5008 6. B(C 5,C 0) 1.3445 -0.002449 0.0055 1.3500 7. B(H 6,C 0) 1.1021 -0.001258 0.0017 1.1038 8. B(H 7,C 1) 1.1119 -0.000327 0.0009 1.1128 9. B(H 8,C 1) 1.1140 0.000280 -0.0001 1.1139 10. B(H 9,C 2) 1.1103 0.000432 0.0011 1.1114 11. B(H 10,C 2) 1.1079 0.000032 0.0026 1.1105 12. B(H 11,C 3) 1.1109 0.000287 0.0018 1.1127 13. B(H 12,C 3) 1.1085 0.000079 0.0025 1.1110 14. B(H 13,C 4) 1.1159 0.000293 0.0005 1.1163 15. B(H 14,C 4) 1.1118 -0.000336 0.0014 1.1132 16. B(H 15,C 5) 1.1020 -0.001222 0.0013 1.1033 17. A(C 1,C 0,C 5) 124.33 0.000725 -0.42 123.91 18. A(C 1,C 0,H 6) 116.33 -0.000848 0.35 116.68 19. A(C 5,C 0,H 6) 119.21 0.000130 0.05 119.26 20. A(C 0,C 1,H 8) 109.29 0.002561 -1.27 108.02 21. A(C 0,C 1,C 2) 115.75 0.000331 -1.18 114.58 22. A(C 2,C 1,H 8) 106.51 -0.004061 1.73 108.25 23. A(C 0,C 1,H 7) 111.78 0.003984 -1.30 110.47 24. A(H 7,C 1,H 8) 104.82 0.001295 -0.74 104.07 25. A(C 2,C 1,H 7) 108.01 -0.004369 2.52 110.53 26. A(C 3,C 2,H 9) 107.86 -0.001437 1.63 109.48 27. A(C 1,C 2,H 9) 109.63 0.001291 0.33 109.96 28. A(C 1,C 2,C 3) 115.41 -0.001418 -1.86 113.55 29. A(H 9,C 2,H 10) 107.67 0.003460 -2.17 105.50 30. A(C 3,C 2,H 10) 107.16 -0.003055 1.23 108.39 31. A(C 1,C 2,H 10) 108.84 0.001437 0.49 109.33 32. A(C 2,C 3,C 4) 114.70 -0.001639 -2.41 112.29 33. A(H 11,C 3,H 12) 108.04 0.003070 -1.89 106.15 34. A(C 4,C 3,H 12) 109.48 -0.000982 0.74 110.22 35. A(C 2,C 3,H 12) 107.99 0.000480 0.93 108.91 36. A(C 4,C 3,H 11) 109.15 0.001392 0.17 109.31 37. A(C 2,C 3,H 11) 107.28 -0.002034 2.11 109.38 38. A(H 13,C 4,H 14) 104.80 0.000845 -0.76 104.04 39. A(C 3,C 4,H 14) 105.97 -0.005396 2.87 108.83 40. A(C 5,C 4,H 13) 112.14 0.002398 -0.70 111.45 41. A(C 3,C 4,H 13) 109.06 -0.001807 1.35 110.41 42. A(C 5,C 4,H 14) 110.99 0.003602 -0.65 110.34 43. A(C 3,C 4,C 5) 113.37 -0.000022 -2.32 111.04 44. A(C 4,C 5,H 15) 116.84 -0.002333 1.14 117.98 45. A(C 0,C 5,H 15) 119.40 0.000064 0.25 119.65 46. A(C 0,C 5,C 4) 123.75 0.002279 -1.42 122.34 47. D(H 7,C 1,C 0,C 5) -132.96 0.001683 0.95 -132.01 48. D(H 7,C 1,C 0,H 6) 51.21 0.001570 0.30 51.51 49. D(C 2,C 1,C 0,H 6) 175.44 -0.000762 1.68 177.11 50. D(H 8,C 1,C 0,C 5) 111.48 -0.003770 2.78 114.26 51. D(C 2,C 1,C 0,C 5) -8.73 -0.000649 2.33 -6.41 52. D(C 3,C 2,C 1,H 7) 113.20 0.003085 -6.15 107.05 53. D(C 3,C 2,C 1,C 0) -12.96 0.001133 -5.61 -18.56 54. D(H 9,C 2,C 1,H 8) -12.67 -0.001227 -3.49 -16.15 55. D(H 9,C 2,C 1,H 7) -124.81 0.001183 -5.02 -129.83 56. D(H 9,C 2,C 1,C 0) 109.04 -0.000769 -4.48 104.56 57. D(C 3,C 2,C 1,H 8) -134.66 0.000676 -4.62 -139.28 58. D(C 4,C 3,C 2,H 10) 158.17 -0.003171 7.32 165.49 59. D(C 4,C 3,C 2,H 9) -86.16 -0.001409 6.22 -79.94 60. D(H 11,C 3,C 2,C 1) -84.62 -0.001055 6.31 -78.32 61. D(C 4,C 3,C 2,C 1) 36.78 -0.001818 6.80 43.58 62. D(H 11,C 3,C 2,H 10) 36.76 -0.002408 6.83 43.59 63. D(H 11,C 3,C 2,H 9) 152.43 -0.000645 5.73 158.16 64. D(H 13,C 4,C 3,H 11) -153.74 -0.000418 -4.68 -158.42 65. D(H 13,C 4,C 3,C 2) 85.88 0.002281 -6.03 79.85 66. D(C 5,C 4,C 3,H 12) -161.38 0.001815 -4.63 -166.00 67. D(C 5,C 4,C 3,H 11) 80.55 -0.002144 -3.10 77.45 68. D(H 13,C 4,C 3,H 12) -35.67 0.003541 -6.20 -41.87 69. D(C 5,C 4,C 3,C 2) -39.83 0.000555 -4.45 -44.28 70. D(C 0,C 5,C 4,H 14) 138.92 -0.003381 2.30 141.22 71. D(C 0,C 5,C 4,H 13) -104.25 0.001543 1.35 -102.90 72. D(C 0,C 5,C 4,C 3) 19.80 0.001011 0.67 20.47 73. D(H 15,C 5,C 0,H 6) 0.25 0.000877 0.10 0.35 74. D(H 15,C 5,C 0,C 1) -175.46 0.000799 -0.58 -176.05 75. D(C 4,C 5,C 0,H 6) -179.00 -0.000096 0.97 -178.03 76. D(H 15,C 5,C 4,C 3) -159.47 0.000046 1.52 -157.95 77. D(C 4,C 5,C 0,C 1) 5.28 -0.000174 0.29 5.57 78. D(H 15,C 5,C 4,H 13) 76.48 0.000578 2.20 78.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.941 %) Internal coordinates : 0.000 s ( 1.390 %) B/P matrices and projection : 0.001 s (21.610 %) Hessian update/contruction : 0.000 s ( 3.900 %) Making the step : 0.001 s (16.274 %) Converting the step to Cartesian: 0.000 s ( 1.098 %) Storing new data : 0.000 s ( 0.493 %) Checking convergence : 0.000 s ( 0.560 %) Final printing : 0.002 s (53.688 %) Total time : 0.004 s Time for energy+gradient : 3.776 s Time for complete geometry iter : 4.396 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.685498 1.340851 -0.446981 C -1.508655 0.120594 -0.154674 C -0.701466 -1.122448 0.310893 C 0.803343 -1.076205 -0.018710 C 1.464488 0.279805 0.270959 C 0.636643 1.436240 -0.208005 H -1.228116 2.223276 -0.828228 H -2.142912 -0.136812 -1.032085 H -2.238338 0.381124 0.645599 H -0.829436 -1.267627 1.405297 H -1.132360 -2.029514 -0.163135 H 0.945358 -1.330186 -1.092724 H 1.313023 -1.876887 0.558685 H 1.685967 0.369023 1.361466 H 2.465820 0.294816 -0.215161 H 1.152138 2.393950 -0.393196 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.295404 2.533841 -0.844672 1 C 6.0000 0 12.011 -2.850945 0.227889 -0.292292 2 C 6.0000 0 12.011 -1.325578 -2.121120 0.587503 3 C 6.0000 0 12.011 1.518098 -2.033733 -0.035357 4 C 6.0000 0 12.011 2.767482 0.528755 0.512039 5 C 6.0000 0 12.011 1.203082 2.714101 -0.393072 6 H 1.0000 0 1.008 -2.320803 4.201383 -1.565125 7 H 1.0000 0 1.008 -4.049517 -0.258537 -1.950358 8 H 1.0000 0 1.008 -4.229847 0.720220 1.220006 9 H 1.0000 0 1.008 -1.567407 -2.395467 2.655627 10 H 1.0000 0 1.008 -2.139850 -3.835225 -0.308280 11 H 1.0000 0 1.008 1.786468 -2.513688 -2.064949 12 H 1.0000 0 1.008 2.481254 -3.546803 1.055761 13 H 1.0000 0 1.008 3.186017 0.697352 2.572798 14 H 1.0000 0 1.008 4.659725 0.557122 -0.406596 15 H 1.0000 0 1.008 2.177226 4.523910 -0.743033 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.500686079064 0.00000000 0.00000000 C 2 1 0 1.553531967724 115.08677994 0.00000000 C 3 2 1 1.541176931828 114.78552002 341.41865679 C 4 3 2 1.536159475581 113.97829349 44.01745922 C 1 2 3 1.346947350888 124.15582082 353.45508908 H 1 2 3 1.103837705338 116.59410089 177.02595905 H 2 1 3 1.112829355035 110.31228805 234.39157894 H 2 1 3 1.113889827016 108.00371896 120.97198314 H 3 2 1 1.111383623100 109.86458723 104.76730277 H 3 2 1 1.110468317193 108.90737714 219.98430659 H 4 3 2 1.112735239229 108.91647407 281.83997187 H 4 3 2 1.110968060759 108.37109392 166.74550924 H 5 4 3 1.116341244905 109.88533194 79.87613480 H 5 4 3 1.113195641528 108.46328296 193.31264537 H 6 1 2 1.103285343516 119.36194695 183.90688586 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.835885702418 0.00000000 0.00000000 C 2 1 0 2.935749959291 115.08677994 0.00000000 C 3 2 1 2.912402325072 114.78552002 341.41865679 C 4 3 2 2.902920706877 113.97829349 44.01745922 C 1 2 3 2.545361609989 124.15582082 353.45508908 H 1 2 3 2.085950959385 116.59410089 177.02595905 H 2 1 3 2.102942714804 110.31228805 234.39157894 H 2 1 3 2.104946716421 108.00371896 120.97198314 H 3 2 1 2.100210677385 109.86458723 104.76730277 H 3 2 1 2.098480999892 108.90737714 219.98430659 H 4 3 2 2.102764861706 108.91647407 281.83997187 H 4 3 2 2.099425378368 108.37109392 166.74550924 H 5 4 3 2.109579224872 109.88533194 79.87613480 H 5 4 3 2.103634895963 108.46328296 193.31264537 H 6 1 2 2.084907146814 119.36194695 183.90688586 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5905 la=0 lb=0: 732 shell pairs la=1 lb=0: 819 shell pairs la=1 lb=1: 249 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.147069010757 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.488e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68124 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4258 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1415657438379299 0.00e+00 1.14e-03 6.35e-03 2.04e-02 0.700 0.1 2 -234.1426114861313295 -1.05e-03 1.07e-03 5.89e-03 1.58e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1434108542907211 -7.99e-04 8.33e-04 4.54e-03 1.15e-02 0.700 0.1 4 -234.1439752114463317 -5.64e-04 2.05e-03 1.09e-02 8.20e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1453002151000078 -1.33e-03 9.05e-05 3.78e-04 2.85e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1453009021281559 -6.87e-07 8.20e-05 5.00e-04 6.56e-05 0.1 7 -234.1453006742110574 2.28e-07 4.31e-05 2.78e-04 9.94e-05 0.1 8 -234.1453012185966713 -5.44e-07 6.27e-06 3.91e-05 6.69e-06 0.1 9 -234.1453012162286882 2.37e-09 3.20e-06 3.25e-05 1.72e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14530121776392 Eh -6371.41756 eV Components: Nuclear Repulsion : 234.14706901075732 Eh 6371.46567 eV Electronic Energy : -468.29237022852124 Eh -12742.88323 eV One Electron Energy: -777.93276776784160 Eh -21168.62680 eV Two Electron Energy: 309.64039753932036 Eh 8425.74357 eV Virial components: Potential Energy : -465.35475322170794 Eh -12662.94661 eV Kinetic Energy : 231.20945200394402 Eh 6291.52904 eV Virial Ratio : 2.01269779063258 DFT components: N(Alpha) : 23.000021412057 electrons N(Beta) : 23.000021412057 electrons N(Total) : 46.000042824113 electrons E(X) : -34.354776957411 Eh E(C) : -1.506433346875 Eh E(XC) : -35.861210304286 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.3680e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2485e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1953e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8486e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7241e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0509e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013081882 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.158383099474 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000183216 0.000316999 -0.000102562 2 C : -0.000368662 0.000002102 -0.000026148 3 C : -0.000172136 -0.000291068 0.000077535 4 C : 0.000198713 -0.000278688 0.000000942 5 C : 0.000355604 0.000038004 0.000068234 6 C : 0.000170837 0.000335374 -0.000044435 7 H : -0.000050150 0.000095996 -0.000036829 8 H : -0.000107978 -0.000001908 -0.000036717 9 H : -0.000110002 0.000011585 0.000018702 10 H : -0.000053892 -0.000087401 0.000057734 11 H : -0.000051545 -0.000099177 0.000000920 12 H : 0.000060606 -0.000086443 -0.000030525 13 H : 0.000059039 -0.000090812 0.000019925 14 H : 0.000101820 0.000019857 0.000051167 15 H : 0.000105324 0.000011491 -0.000001423 16 H : 0.000045637 0.000104088 -0.000016519 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 ... 0.0009601763 RMS gradient ... 0.0001385895 MAX gradient ... 0.0003686618 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000974482 -0.001674834 -0.001636060 2 C : -0.000524766 0.005593122 -0.001438809 3 C : -0.000880976 -0.000629539 0.000162562 4 C : 0.003396890 0.002074212 0.000575437 5 C : -0.003406095 0.005242672 -0.000659603 6 C : -0.001510546 -0.000887978 0.001273281 7 H : 0.000179537 -0.000124855 -0.000185117 8 H : -0.000762478 -0.001475906 0.001210635 9 H : 0.001282418 -0.000651423 0.001466513 10 H : -0.000322494 -0.001927267 0.000053963 11 H : 0.000454134 0.000139717 -0.002238688 12 H : -0.000233432 -0.001969007 -0.000158907 13 H : -0.000808031 -0.000114126 0.001880527 14 H : 0.001582821 -0.001606004 -0.000022922 15 H : 0.000501245 -0.001849783 -0.000573149 16 H : 0.000077291 -0.000138999 0.000290338 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000912792 -0.0001297715 0.0000516810 Norm of the Cartesian gradient ... 0.0116869910 RMS gradient ... 0.0016868718 MAX gradient ... 0.0055931222 ------- TIMINGS ------- Total SCF gradient time .... 0.333 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 3.3%) RI-J Coulomb gradient .... 0.079 sec ( 23.8%) XC gradient .... 0.211 sec ( 63.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.158383099 Eh Current gradient norm .... 0.011686991 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 .... 0.767043683 Lowest eigenvalues of augmented Hessian: -0.003666520 0.003662050 0.015585650 0.025343524 0.029332619 Length of the computed step .... 0.836451552 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000243 iter: 5 x= -0.005513 g= 266.831650 f(x)= 0.433702 iter: 10 x= -0.007666 g= 45.536759 f(x)= 0.000000 The output lambda is .... -0.007666 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0509524665 Transforming coordinates: Iter 0: RMS(Cart)= 0.0719481576 RMS(Int)= 0.0506813777 Iter 5: RMS(Cart)= 0.0000000846 RMS(Int)= 0.0000000658 done Storing new coordinates .... done The predicted energy change is .... -0.001860856 Previously predicted energy change .... -0.003347691 Actually observed energy change .... -0.003530385 Ratio of predicted to observed change .... 1.054573171 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0035303854 0.0000050000 NO RMS gradient 0.0008471919 0.0001000000 NO MAX gradient 0.0020412175 0.0003000000 NO RMS step 0.0509524665 0.0020000000 NO MAX step 0.1296127460 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 1.20 Max(Dihed) 7.43 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) 1.5007 -0.001052 0.0040 1.5047 2. B(C 2,C 1) 1.5535 0.001344 -0.0047 1.5488 3. B(C 3,C 2) 1.5412 0.000326 -0.0092 1.5320 4. B(C 4,C 3) 1.5362 -0.000434 -0.0052 1.5310 5. B(C 5,C 4) 1.5007 -0.000939 0.0041 1.5048 6. B(C 5,C 0) 1.3469 -0.000827 0.0017 1.3487 7. B(H 6,C 0) 1.1038 -0.000124 0.0002 1.1040 8. B(H 7,C 1) 1.1128 -0.000181 0.0006 1.1134 9. B(H 8,C 1) 1.1139 0.000063 0.0000 1.1139 10. B(H 9,C 2) 1.1114 0.000345 0.0003 1.1116 11. B(H 10,C 2) 1.1105 0.000663 -0.0002 1.1102 12. B(H 11,C 3) 1.1127 0.000573 -0.0000 1.1127 13. B(H 12,C 3) 1.1110 0.000689 -0.0003 1.1107 14. B(H 13,C 4) 1.1163 0.000161 0.0001 1.1165 15. B(H 14,C 4) 1.1132 0.000678 -0.0011 1.1121 16. B(H 15,C 5) 1.1033 -0.000133 -0.0000 1.1033 17. A(C 1,C 0,C 5) 124.16 0.000033 -0.11 124.05 18. A(C 1,C 0,H 6) 116.59 0.000077 0.08 116.68 19. A(C 5,C 0,H 6) 119.16 -0.000117 0.03 119.19 20. A(C 0,C 1,H 8) 108.00 0.000832 -0.44 107.56 21. A(C 0,C 1,C 2) 115.09 -0.000000 -0.48 114.61 22. A(C 2,C 1,H 8) 108.19 -0.001411 0.68 108.87 23. A(C 0,C 1,H 7) 110.31 0.001317 -0.50 109.82 24. A(H 7,C 1,H 8) 104.31 0.000543 -0.23 104.08 25. A(C 2,C 1,H 7) 110.32 -0.001237 0.96 111.29 26. A(C 3,C 2,H 9) 109.08 -0.000510 0.48 109.56 27. A(C 1,C 2,H 9) 109.86 0.000866 0.03 109.89 28. A(C 1,C 2,C 3) 114.79 -0.000346 -0.89 113.90 29. A(H 9,C 2,H 10) 105.60 0.001172 -0.69 104.91 30. A(C 3,C 2,H 10) 108.19 -0.001646 0.81 109.00 31. A(C 1,C 2,H 10) 108.91 0.000564 0.26 109.16 32. A(C 2,C 3,C 4) 113.98 -0.000041 -1.13 112.84 33. A(H 11,C 3,H 12) 106.18 0.000878 -0.54 105.64 34. A(C 4,C 3,H 12) 109.92 -0.000193 0.47 110.39 35. A(C 2,C 3,H 12) 108.37 -0.000504 0.56 108.93 36. A(C 4,C 3,H 11) 109.18 0.000465 0.00 109.18 37. A(C 2,C 3,H 11) 108.92 -0.000544 0.67 109.59 38. A(H 13,C 4,H 14) 104.30 -0.000164 0.04 104.34 39. A(C 3,C 4,H 14) 108.46 -0.002041 1.20 109.67 40. A(C 5,C 4,H 13) 111.08 0.001130 -0.33 110.74 41. A(C 3,C 4,H 13) 109.89 -0.000772 0.35 110.23 42. A(C 5,C 4,H 14) 110.27 0.001669 -0.20 110.07 43. A(C 3,C 4,C 5) 112.50 0.000087 -0.99 111.51 44. A(C 4,C 5,H 15) 117.69 -0.000448 0.47 118.17 45. A(C 0,C 5,H 15) 119.36 -0.000006 0.05 119.41 46. A(C 0,C 5,C 4) 122.92 0.000460 -0.53 122.39 47. D(H 7,C 1,C 0,C 5) -132.15 0.000018 1.74 -130.41 48. D(H 7,C 1,C 0,H 6) 51.42 0.000153 1.18 52.60 49. D(C 2,C 1,C 0,H 6) 177.03 -0.000420 1.70 178.73 50. D(H 8,C 1,C 0,C 5) 114.43 -0.001754 2.49 116.92 51. D(C 2,C 1,C 0,C 5) -6.54 -0.000555 2.27 -4.28 52. D(C 3,C 2,C 1,H 7) 107.02 0.001589 -5.67 101.35 53. D(C 3,C 2,C 1,C 0) -18.58 0.000842 -5.44 -24.03 54. D(H 9,C 2,C 1,H 8) -16.10 0.000572 -5.15 -21.25 55. D(H 9,C 2,C 1,H 7) -129.63 0.001343 -5.72 -135.35 56. D(H 9,C 2,C 1,C 0) 104.77 0.000596 -5.50 99.27 57. D(C 3,C 2,C 1,H 8) -139.45 0.000818 -5.10 -144.55 58. D(C 4,C 3,C 2,H 10) 165.85 -0.001463 7.10 172.95 59. D(C 4,C 3,C 2,H 9) -79.75 -0.001218 6.97 -72.78 60. D(H 11,C 3,C 2,C 1) -78.16 -0.000897 7.01 -71.15 61. D(C 4,C 3,C 2,C 1) 44.02 -0.000728 6.69 50.71 62. D(H 11,C 3,C 2,H 10) 43.67 -0.001632 7.43 51.09 63. D(H 11,C 3,C 2,H 9) 158.07 -0.001386 7.29 165.37 64. D(H 13,C 4,C 3,H 11) -158.09 0.000605 -5.20 -163.29 65. D(H 13,C 4,C 3,C 2) 79.88 0.000991 -5.24 74.64 66. D(C 5,C 4,C 3,H 12) -166.31 0.000864 -4.65 -170.97 67. D(C 5,C 4,C 3,H 11) 77.59 -0.000350 -4.30 73.30 68. D(H 13,C 4,C 3,H 12) -42.00 0.001820 -5.56 -47.56 69. D(C 5,C 4,C 3,C 2) -44.44 0.000036 -4.33 -48.77 70. D(C 0,C 5,C 4,H 14) 141.72 -0.001097 1.62 143.34 71. D(C 0,C 5,C 4,H 13) -103.15 0.000367 1.45 -101.70 72. D(C 0,C 5,C 4,C 3) 20.50 0.000273 0.90 21.40 73. D(H 15,C 5,C 0,H 6) 0.25 0.000210 0.22 0.47 74. D(H 15,C 5,C 0,C 1) -176.09 0.000342 -0.37 -176.46 75. D(C 4,C 5,C 0,H 6) -178.11 -0.000029 0.62 -177.49 76. D(H 15,C 5,C 4,C 3) -157.88 0.000031 1.29 -156.59 77. D(C 4,C 5,C 0,C 1) 5.55 0.000102 0.03 5.58 78. D(H 15,C 5,C 4,H 13) 78.46 0.000125 1.85 80.31 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.444 %) Internal coordinates : 0.000 s ( 0.570 %) B/P matrices and projection : 0.001 s (13.054 %) Hessian update/contruction : 0.000 s ( 4.478 %) Making the step : 0.001 s (22.222 %) Converting the step to Cartesian: 0.000 s ( 1.394 %) Storing new data : 0.000 s ( 0.591 %) Checking convergence : 0.000 s ( 0.824 %) Final printing : 0.003 s (56.401 %) Total time : 0.005 s Time for energy+gradient : 3.877 s Time for complete geometry iter : 4.518 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.681116 1.332959 -0.447795 C -1.501990 0.102983 -0.170111 C -0.687572 -1.109091 0.344545 C 0.790821 -1.070674 -0.053518 C 1.460316 0.264145 0.284859 C 0.640378 1.431821 -0.195061 H -1.222272 2.212780 -0.837609 H -2.099741 -0.163773 -1.070758 H -2.267653 0.373182 0.592484 H -0.773677 -1.182468 1.450408 H -1.142419 -2.045799 -0.040560 H 0.888153 -1.262969 -1.145166 H 1.321751 -1.908389 0.446500 H 1.643749 0.335741 1.383846 H 2.475654 0.298807 -0.167525 H 1.155619 2.390744 -0.374540 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.287123 2.518928 -0.846210 1 C 6.0000 0 12.011 -2.838351 0.194611 -0.321463 2 C 6.0000 0 12.011 -1.299322 -2.095878 0.651095 3 C 6.0000 0 12.011 1.494434 -2.023281 -0.101134 4 C 6.0000 0 12.011 2.759597 0.499161 0.538305 5 C 6.0000 0 12.011 1.210140 2.705750 -0.368613 6 H 1.0000 0 1.008 -2.309759 4.181548 -1.582851 7 H 1.0000 0 1.008 -3.967935 -0.309486 -2.023439 8 H 1.0000 0 1.008 -4.285243 0.705211 1.119632 9 H 1.0000 0 1.008 -1.462038 -2.234541 2.740873 10 H 1.0000 0 1.008 -2.158859 -3.866000 -0.076647 11 H 1.0000 0 1.008 1.678365 -2.386665 -2.164050 12 H 1.0000 0 1.008 2.497747 -3.606332 0.843763 13 H 1.0000 0 1.008 3.106236 0.634459 2.615090 14 H 1.0000 0 1.008 4.678308 0.564664 -0.316576 15 H 1.0000 0 1.008 2.183803 4.517852 -0.707777 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504587383135 0.00000000 0.00000000 C 2 1 0 1.548312684576 114.47677383 0.00000000 C 3 2 1 1.531526328428 113.68602122 336.02829751 C 4 3 2 1.531164254573 112.73719478 50.75975848 C 1 2 3 1.349072398524 124.03916778 355.71720236 H 1 2 3 1.104032944320 116.69277139 178.70557685 H 2 1 3 1.113386674871 109.84496410 233.90185662 H 2 1 3 1.113910561919 107.64200494 121.21197081 H 3 2 1 1.111634261924 109.97451941 99.30368944 H 3 2 1 1.110231631753 109.24977583 213.96754449 H 4 3 2 1.112720277296 109.57818473 288.89582879 H 4 3 2 1.110707384451 108.99593587 173.74849319 H 5 4 3 1.116488500835 110.19823848 74.65317162 H 5 4 3 1.112098768247 109.66243863 189.01688089 H 6 1 2 1.103276244469 119.38529179 183.52280330 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843258098678 0.00000000 0.00000000 C 2 1 0 2.925886943524 114.47677383 0.00000000 C 3 2 1 2.894165327619 113.68602122 336.02829751 C 4 3 2 2.893481107193 112.73719478 50.75975848 C 1 2 3 2.549377368043 124.03916778 355.71720236 H 1 2 3 2.086319907591 116.69277139 178.70557685 H 2 1 3 2.103995896664 109.84496410 233.90185662 H 2 1 3 2.104985899709 107.64200494 121.21197081 H 3 2 1 2.100684316119 109.97451941 99.30368944 H 3 2 1 2.098033729229 109.24977583 213.96754449 H 4 3 2 2.102736587751 109.57818473 288.89582879 H 4 3 2 2.098932771536 108.99593587 173.74849319 H 5 4 3 2.109857498251 110.19823848 74.65317162 H 5 4 3 2.101562105859 109.66243863 189.01688089 H 6 1 2 2.084889952108 119.38529179 183.52280330 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2182 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5922 la=0 lb=0: 732 shell pairs la=1 lb=0: 820 shell pairs la=1 lb=1: 249 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 234.739868010116 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.292e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68129 Total number of batches ... 1071 Average number of points per batch ... 63 Average number of grid points per atom ... 4258 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1435453618173312 0.00e+00 9.85e-04 6.35e-03 2.14e-02 0.700 0.1 2 -234.1445088690933005 -9.64e-04 9.34e-04 5.86e-03 1.66e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1452490131695470 -7.40e-04 7.35e-04 4.49e-03 1.20e-02 0.700 0.1 4 -234.1457733034332307 -5.24e-04 1.82e-03 1.08e-02 8.56e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1470008164427838 -1.23e-03 7.01e-05 3.03e-04 1.46e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1470013010991522 -4.85e-07 5.74e-05 2.32e-04 5.49e-05 0.1 7 -234.1470013240823107 -2.30e-08 2.34e-05 1.41e-04 4.61e-05 0.1 8 -234.1470014372589219 -1.13e-07 1.18e-05 5.21e-05 9.88e-06 0.1 9 -234.1470014407906035 -3.53e-09 2.55e-06 1.39e-05 4.64e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14700144028578 Eh -6371.46383 eV Components: Nuclear Repulsion : 234.73986801011634 Eh 6387.59655 eV Electronic Energy : -468.88686945040212 Eh -12759.06038 eV One Electron Energy: -779.10992990506725 Eh -21200.65901 eV Two Electron Energy: 310.22306045466513 Eh 8441.59864 eV Virial components: Potential Energy : -465.36357255893097 Eh -12663.18659 eV Kinetic Energy : 231.21657111864522 Eh 6291.72277 eV Virial Ratio : 2.01267396323483 DFT components: N(Alpha) : 22.999991792029 electrons N(Beta) : 22.999991792029 electrons N(Total) : 45.999983584058 electrons E(X) : -34.356754055026 Eh E(C) : -1.506871260196 Eh E(XC) : -35.863625315222 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5317e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3923e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5461e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4604e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6367e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.4609e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013140931 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.160142371240 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000181620 0.000312511 -0.000103790 2 C : -0.000365420 -0.000001696 -0.000030863 3 C : -0.000166814 -0.000284775 0.000086185 4 C : 0.000193773 -0.000274336 -0.000007554 5 C : 0.000350972 0.000034067 0.000072367 6 C : 0.000171701 0.000332162 -0.000041826 7 H : -0.000050814 0.000097364 -0.000037509 8 H : -0.000108478 -0.000002763 -0.000038266 9 H : -0.000110726 0.000011105 0.000016775 10 H : -0.000051595 -0.000084434 0.000058872 11 H : -0.000052114 -0.000099547 0.000005369 12 H : 0.000058093 -0.000082521 -0.000030843 13 H : 0.000059771 -0.000092765 0.000015609 14 H : 0.000100355 0.000018161 0.000051155 15 H : 0.000106597 0.000011733 -0.000000023 16 H : 0.000046319 0.000105733 -0.000015659 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 ... 0.0009503666 RMS gradient ... 0.0001371736 MAX gradient ... 0.0003654200 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000500612 -0.001087824 -0.001871290 2 C : -0.000059015 0.000832088 -0.001234009 3 C : 0.003177981 0.001038211 0.000676468 4 C : -0.000509090 0.004146192 0.000075586 5 C : -0.002831087 0.000435748 -0.000172897 6 C : 0.000416230 0.000492114 0.001073024 7 H : 0.000210074 -0.000022383 -0.000367010 8 H : -0.001375903 -0.000010713 0.001120578 9 H : 0.001103645 0.000294697 0.000967160 10 H : -0.001359727 -0.002448866 -0.000200802 11 H : 0.000360023 0.000063072 -0.000823734 12 H : 0.000613741 -0.001922935 0.000195372 13 H : -0.000692022 -0.000392887 0.000377582 14 H : 0.001271104 -0.000653806 0.000012265 15 H : 0.000269799 -0.000778455 0.000159273 16 H : -0.000095140 0.000015747 0.000012434 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000638497 -0.0001641013 0.0000132911 Norm of the Cartesian gradient ... 0.0082437163 RMS gradient ... 0.0011898780 MAX gradient ... 0.0041461925 ------- TIMINGS ------- Total SCF gradient time .... 0.355 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 5.2%) RI-J Coulomb gradient .... 0.087 sec ( 24.4%) XC gradient .... 0.209 sec ( 58.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.160142371 Eh Current gradient norm .... 0.008243716 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 .... 0.863077737 Lowest eigenvalues of augmented Hessian: -0.001911806 0.003316387 0.009117111 0.024601023 0.029180871 Length of the computed step .... 0.585197696 The final length of the internal step .... 0.585197696 Converting the step to Cartesian space: Initial RMS(Int)= 0.0662605912 Transforming coordinates: Iter 0: RMS(Cart)= 0.0921112825 RMS(Int)= 0.9927223628 Iter 5: RMS(Cart)= 0.0000003612 RMS(Int)= 0.0000002983 done Storing new coordinates .... done The predicted energy change is .... -0.001283258 Previously predicted energy change .... -0.001860856 Actually observed energy change .... -0.001759272 Ratio of predicted to observed change .... 0.945410161 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0017592718 0.0000050000 NO RMS gradient 0.0006010808 0.0001000000 NO MAX gradient 0.0018050521 0.0003000000 NO RMS step 0.0662605912 0.0020000000 NO MAX step 0.1756239442 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0049 Max(Angles) 1.69 Max(Dihed) 10.06 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) 1.5046 -0.000299 0.0034 1.5080 2. B(C 2,C 1) 1.5483 0.000698 -0.0044 1.5439 3. B(C 3,C 2) 1.5315 -0.001805 -0.0049 1.5266 4. B(C 4,C 3) 1.5312 -0.001500 -0.0020 1.5292 5. B(C 5,C 4) 1.5054 -0.000043 0.0035 1.5089 6. B(C 5,C 0) 1.3491 0.000500 0.0016 1.3507 7. B(H 6,C 0) 1.1040 0.000009 0.0002 1.1042 8. B(H 7,C 1) 1.1134 -0.000168 0.0007 1.1141 9. B(H 8,C 1) 1.1139 -0.000023 0.0001 1.1140 10. B(H 9,C 2) 1.1116 0.000070 0.0004 1.1120 11. B(H 10,C 2) 1.1102 0.000084 0.0003 1.1105 12. B(H 11,C 3) 1.1127 0.000195 0.0001 1.1128 13. B(H 12,C 3) 1.1107 0.000135 0.0001 1.1108 14. B(H 13,C 4) 1.1165 0.000176 -0.0003 1.1162 15. B(H 14,C 4) 1.1121 0.000159 -0.0006 1.1115 16. B(H 15,C 5) 1.1033 -0.000033 0.0001 1.1034 17. A(C 1,C 0,C 5) 124.04 -0.000237 -0.08 123.96 18. A(C 1,C 0,H 6) 116.69 0.000302 0.04 116.73 19. A(C 5,C 0,H 6) 119.20 -0.000075 0.07 119.27 20. A(C 0,C 1,H 8) 107.64 0.000092 0.01 107.66 21. A(C 0,C 1,C 2) 114.48 -0.000063 -0.66 113.82 22. A(C 2,C 1,H 8) 108.90 -0.000468 0.59 109.49 23. A(C 0,C 1,H 7) 109.84 0.000331 -0.32 109.52 24. A(H 7,C 1,H 8) 104.06 0.000072 -0.14 103.92 25. A(C 2,C 1,H 7) 111.33 0.000037 0.51 111.84 26. A(C 3,C 2,H 9) 109.57 0.000086 0.10 109.67 27. A(C 1,C 2,H 9) 109.97 0.000753 -0.15 109.83 28. A(C 1,C 2,C 3) 113.69 -0.000167 -1.37 112.31 29. A(H 9,C 2,H 10) 104.93 0.000136 -0.12 104.81 30. A(C 3,C 2,H 10) 109.06 -0.001083 1.12 110.18 31. A(C 1,C 2,H 10) 109.25 0.000283 0.54 109.79 32. A(C 2,C 3,C 4) 112.74 0.000513 -1.69 111.05 33. A(H 11,C 3,H 12) 105.63 -0.000316 0.09 105.72 34. A(C 4,C 3,H 12) 110.43 0.000412 0.59 111.02 35. A(C 2,C 3,H 12) 109.00 -0.001049 1.05 110.04 36. A(C 4,C 3,H 11) 109.22 0.000204 -0.13 109.09 37. A(C 2,C 3,H 11) 109.58 0.000183 0.25 109.83 38. A(H 13,C 4,H 14) 104.38 -0.000620 0.41 104.80 39. A(C 3,C 4,H 14) 109.66 -0.000857 1.12 110.78 40. A(C 5,C 4,H 13) 110.71 0.000692 -0.37 110.33 41. A(C 3,C 4,H 13) 110.20 -0.000224 0.05 110.25 42. A(C 5,C 4,H 14) 110.09 0.000901 0.01 110.10 43. A(C 3,C 4,C 5) 111.57 0.000058 -1.15 110.42 44. A(C 4,C 5,H 15) 118.14 0.000259 0.35 118.50 45. A(C 0,C 5,H 15) 119.39 0.000083 0.04 119.42 46. A(C 0,C 5,C 4) 122.44 -0.000342 -0.40 122.04 47. D(H 7,C 1,C 0,C 5) -130.38 -0.000774 4.24 -126.14 48. D(H 7,C 1,C 0,H 6) 52.61 -0.000548 3.04 55.65 49. D(C 2,C 1,C 0,H 6) 178.71 -0.000274 2.97 181.68 50. D(H 8,C 1,C 0,C 5) 116.93 -0.001071 4.51 121.44 51. D(C 2,C 1,C 0,C 5) -4.28 -0.000500 4.17 -0.11 52. D(C 3,C 2,C 1,H 7) 101.35 0.000906 -7.90 93.45 53. D(C 3,C 2,C 1,C 0) -23.97 0.000475 -7.36 -31.34 54. D(H 9,C 2,C 1,H 8) -21.21 0.001308 -8.47 -29.69 55. D(H 9,C 2,C 1,H 7) -135.37 0.001473 -8.97 -144.34 56. D(H 9,C 2,C 1,C 0) 99.30 0.001042 -8.43 90.87 57. D(C 3,C 2,C 1,H 8) -144.49 0.000740 -7.40 -151.89 58. D(C 4,C 3,C 2,H 10) 172.93 -0.000317 8.27 181.20 59. D(C 4,C 3,C 2,H 9) -72.74 -0.000700 8.80 -63.93 60. D(H 11,C 3,C 2,C 1) -71.10 -0.000510 8.86 -62.24 61. D(C 4,C 3,C 2,C 1) 50.76 0.000230 7.60 58.36 62. D(H 11,C 3,C 2,H 10) 51.06 -0.001057 9.53 60.59 63. D(H 11,C 3,C 2,H 9) 165.40 -0.001440 10.06 175.46 64. D(H 13,C 4,C 3,H 11) -163.28 0.000803 -6.23 -169.52 65. D(H 13,C 4,C 3,C 2) 74.65 0.000078 -5.20 69.45 66. D(C 5,C 4,C 3,H 12) -170.94 0.000004 -4.55 -175.49 67. D(C 5,C 4,C 3,H 11) 73.32 0.000035 -4.94 68.37 68. D(H 13,C 4,C 3,H 12) -47.53 0.000772 -5.84 -53.38 69. D(C 5,C 4,C 3,C 2) -48.75 -0.000690 -3.91 -52.66 70. D(C 0,C 5,C 4,H 14) 143.38 -0.000268 1.03 144.42 71. D(C 0,C 5,C 4,H 13) -101.72 -0.000093 1.42 -100.30 72. D(C 0,C 5,C 4,C 3) 21.39 0.000156 0.38 21.77 73. D(H 15,C 5,C 0,H 6) 0.46 -0.000051 0.42 0.88 74. D(H 15,C 5,C 0,C 1) -176.48 0.000170 -0.81 -177.29 75. D(C 4,C 5,C 0,H 6) -177.50 -0.000051 0.59 -176.91 76. D(H 15,C 5,C 4,C 3) -156.60 0.000160 0.55 -156.04 77. D(C 4,C 5,C 0,C 1) 5.56 0.000170 -0.63 4.92 78. D(H 15,C 5,C 4,H 13) 80.29 -0.000089 1.60 81.89 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.964 %) Internal coordinates : 0.000 s ( 1.315 %) B/P matrices and projection : 0.001 s (26.874 %) Hessian update/contruction : 0.000 s ( 3.726 %) Making the step : 0.000 s ( 8.198 %) Converting the step to Cartesian: 0.000 s ( 1.118 %) Storing new data : 0.000 s ( 0.460 %) Checking convergence : 0.000 s ( 0.526 %) Final printing : 0.003 s (56.751 %) Total time : 0.005 s Time for energy+gradient : 3.900 s Time for complete geometry iter : 4.484 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.678276 1.325981 -0.437744 C -1.493340 0.081028 -0.195197 C -0.674237 -1.090085 0.386766 C 0.774997 -1.068130 -0.090925 C 1.459136 0.244571 0.294697 C 0.643143 1.425078 -0.174184 H -1.219093 2.206276 -0.827435 H -2.022838 -0.207034 -1.132184 H -2.316537 0.345410 0.507253 H -0.702837 -1.056509 1.497904 H -1.152605 -2.055905 0.119211 H 0.808209 -1.183973 -1.197203 H 1.325779 -1.940952 0.319934 H 1.607330 0.292051 1.400034 H 2.483994 0.294706 -0.132550 H 1.157176 2.387487 -0.338377 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.281756 2.505742 -0.827215 1 C 6.0000 0 12.011 -2.822004 0.153121 -0.368868 2 C 6.0000 0 12.011 -1.274124 -2.059963 0.730881 3 C 6.0000 0 12.011 1.464532 -2.018472 -0.171824 4 C 6.0000 0 12.011 2.757368 0.462173 0.556897 5 C 6.0000 0 12.011 1.215364 2.693007 -0.329160 6 H 1.0000 0 1.008 -2.303751 4.169257 -1.563626 7 H 1.0000 0 1.008 -3.822610 -0.391237 -2.139518 8 H 1.0000 0 1.008 -4.377620 0.652731 0.958569 9 H 1.0000 0 1.008 -1.328170 -1.996513 2.830629 10 H 1.0000 0 1.008 -2.178108 -3.885097 0.225277 11 H 1.0000 0 1.008 1.527293 -2.237384 -2.262386 12 H 1.0000 0 1.008 2.505359 -3.667868 0.604588 13 H 1.0000 0 1.008 3.037413 0.551896 2.645680 14 H 1.0000 0 1.008 4.694068 0.556913 -0.250483 15 H 1.0000 0 1.008 2.186745 4.511696 -0.639440 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507669768862 0.00000000 0.00000000 C 2 1 0 1.543086713197 113.60308404 0.00000000 C 3 2 1 1.526089659891 112.03161542 328.70246386 C 4 3 2 1.529684613090 110.98697708 58.42669015 C 1 2 3 1.351085127465 123.91236744 359.88030989 H 1 2 3 1.104201160580 116.76281661 181.67118037 H 2 1 3 1.114133404931 109.58050298 234.00434669 H 2 1 3 1.113995186156 107.75576624 121.55279742 H 3 2 1 1.112013808726 109.89375100 90.89598969 H 3 2 1 1.110508353476 109.90950142 205.76381624 H 4 3 2 1.112822248467 109.75626231 297.79937368 H 4 3 2 1.110849145344 110.10696273 181.80842081 H 5 4 3 1.116236789217 110.21288790 69.48746019 H 5 4 3 1.111479196307 110.74393487 185.05083471 H 6 1 2 1.103367643638 119.37960312 182.72698912 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849082963542 0.00000000 0.00000000 C 2 1 0 2.916011288835 113.60308404 0.00000000 C 3 2 1 2.883891513002 112.03161542 328.70246386 C 4 3 2 2.890684990013 110.98697708 58.42669015 C 1 2 3 2.553180874524 123.91236744 359.88030989 H 1 2 3 2.086637790254 116.76281661 181.67118037 H 2 1 3 2.105407011973 109.58050298 234.00434669 H 2 1 3 2.105145816341 107.75576624 121.55279742 H 3 2 1 2.101401555630 109.89375100 90.89598969 H 3 2 1 2.098556657502 109.90950142 205.76381624 H 4 3 2 2.102929285336 109.75626231 297.79937368 H 4 3 2 2.099200660800 110.10696273 181.80842081 H 5 4 3 2.109381832228 110.21288790 69.48746019 H 5 4 3 2.100391284571 110.74393487 185.05083471 H 6 1 2 2.085062671506 119.37960312 182.72698912 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2182 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5927 la=0 lb=0: 732 shell pairs la=1 lb=0: 820 shell pairs la=1 lb=1: 249 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.26 MB left = 4089.74 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.383368125927 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.021e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68115 Total number of batches ... 1071 Average number of points per batch ... 63 Average number of grid points per atom ... 4257 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1426069351479669 0.00e+00 1.24e-03 8.56e-03 2.93e-02 0.700 0.1 2 -234.1441604146393729 -1.55e-03 1.17e-03 7.87e-03 2.27e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1453539952796632 -1.19e-03 9.22e-04 6.00e-03 1.65e-02 0.700 0.1 4 -234.1462000992076469 -8.46e-04 2.28e-03 1.44e-02 1.17e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1481796131104147 -1.98e-03 8.51e-05 3.88e-04 1.93e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1481803867505391 -7.74e-07 6.70e-05 2.57e-04 6.17e-05 0.1 7 -234.1481805193961918 -1.33e-07 2.41e-05 1.42e-04 3.04e-05 0.1 8 -234.1481805437885555 -2.44e-08 1.82e-05 7.74e-05 1.75e-05 0.1 9 -234.1481805667141884 -2.29e-08 2.52e-06 2.16e-05 3.72e-06 0.1 10 -234.1481805655898256 1.12e-09 1.75e-06 1.67e-05 1.00e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14818056773885 Eh -6371.49591 eV Components: Nuclear Repulsion : 235.38336812592701 Eh 6405.10708 eV Electronic Energy : -469.53154869366585 Eh -12776.60299 eV One Electron Energy: -780.38800909175154 Eh -21235.43732 eV Two Electron Energy: 310.85646039808569 Eh 8458.83433 eV Virial components: Potential Energy : -465.36399267836191 Eh -12663.19803 eV Kinetic Energy : 231.21581211062306 Eh 6291.70211 eV Virial Ratio : 2.01268238720504 DFT components: N(Alpha) : 22.999996242721 electrons N(Beta) : 22.999996242721 electrons N(Total) : 45.999992485442 electrons E(X) : -34.356443533215 Eh E(C) : -1.507225502362 Eh E(XC) : -35.863669035576 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1244e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6657e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7492e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9315e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0038e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6818e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013212696 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.161393263307 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000179814 0.000306796 -0.000103211 2 C : -0.000360299 -0.000007350 -0.000039091 3 C : -0.000160587 -0.000275250 0.000096673 4 C : 0.000186746 -0.000268959 -0.000017114 5 C : 0.000345694 0.000028787 0.000076057 6 C : 0.000172041 0.000327907 -0.000037462 7 H : -0.000051751 0.000099399 -0.000037303 8 H : -0.000107958 -0.000004419 -0.000040433 9 H : -0.000111566 0.000009958 0.000013814 10 H : -0.000048035 -0.000079252 0.000058460 11 H : -0.000053302 -0.000100133 0.000011471 12 H : 0.000053864 -0.000077137 -0.000029544 13 H : 0.000061008 -0.000095432 0.000010608 14 H : 0.000098464 0.000015664 0.000050301 15 H : 0.000108342 0.000011675 0.000000807 16 H : 0.000047152 0.000107745 -0.000014033 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 ... 0.0009367998 RMS gradient ... 0.0001352154 MAX gradient ... 0.0003602993 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001691463 -0.000583591 -0.001455514 2 C : 0.000798769 -0.002268654 -0.001896648 3 C : 0.005351301 0.002031759 0.001271985 4 C : -0.003174203 0.004489514 -0.000728718 5 C : -0.001574650 -0.002296239 0.001083698 6 C : 0.001972738 0.001206683 0.000749017 7 H : 0.000091602 -0.000043631 -0.000581028 8 H : -0.001877883 0.000995997 0.000930537 9 H : 0.000752851 0.000777218 0.000553639 10 H : -0.001622705 -0.002128930 -0.000056822 11 H : 0.000308738 -0.000384773 0.000491852 12 H : 0.000643123 -0.000971177 0.000095228 13 H : -0.000376840 -0.000823088 -0.000787010 14 H : 0.000315132 0.000073350 0.000102297 15 H : 0.000244061 -0.000184231 0.000539969 16 H : -0.000160571 0.000109793 -0.000312483 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000332682 0.0001734904 -0.0001486441 Norm of the Cartesian gradient ... 0.0106295109 RMS gradient ... 0.0015342377 MAX gradient ... 0.0053513011 ------- TIMINGS ------- Total SCF gradient time .... 0.520 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.019 sec ( 3.7%) RI-J Coulomb gradient .... 0.115 sec ( 22.2%) XC gradient .... 0.346 sec ( 66.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.161393263 Eh Current gradient norm .... 0.010629511 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 .... 0.934686519 Lowest eigenvalues of augmented Hessian: -0.000994155 0.004100444 0.006151294 0.024526160 0.029174298 Length of the computed step .... 0.380312624 The final length of the internal step .... 0.380312624 Converting the step to Cartesian space: Initial RMS(Int)= 0.0430619249 Transforming coordinates: Iter 0: RMS(Cart)= 0.0671945220 RMS(Int)= 0.0429754153 Iter 5: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000000638 done Storing new coordinates .... done The predicted energy change is .... -0.000568973 Previously predicted energy change .... -0.001283258 Actually observed energy change .... -0.001250892 Ratio of predicted to observed change .... 0.974778495 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012508921 0.0000050000 NO RMS gradient 0.0007320470 0.0001000000 NO MAX gradient 0.0029869239 0.0003000000 NO RMS step 0.0430619249 0.0020000000 NO MAX step 0.1314309339 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0093 Max(Angles) 1.99 Max(Dihed) 7.53 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) 1.5077 -0.000017 0.0050 1.5127 2. B(C 2,C 1) 1.5431 0.000422 -0.0093 1.5338 3. B(C 3,C 2) 1.5261 -0.002987 -0.0039 1.5222 4. B(C 4,C 3) 1.5297 -0.001561 -0.0005 1.5292 5. B(C 5,C 4) 1.5097 0.000489 0.0067 1.5164 6. B(C 5,C 0) 1.3511 0.001568 0.0012 1.3523 7. B(H 6,C 0) 1.1042 0.000126 0.0005 1.1047 8. B(H 7,C 1) 1.1141 -0.000144 0.0013 1.1154 9. B(H 8,C 1) 1.1140 -0.000026 -0.0000 1.1139 10. B(H 9,C 2) 1.1120 -0.000081 -0.0003 1.1117 11. B(H 10,C 2) 1.1105 0.000084 -0.0007 1.1098 12. B(H 11,C 3) 1.1128 0.000023 -0.0010 1.1119 13. B(H 12,C 3) 1.1108 0.000170 -0.0011 1.1098 14. B(H 13,C 4) 1.1162 0.000150 -0.0006 1.1157 15. B(H 14,C 4) 1.1115 0.000007 -0.0012 1.1103 16. B(H 15,C 5) 1.1034 0.000067 0.0005 1.1039 17. A(C 1,C 0,C 5) 123.91 -0.000365 0.05 123.97 18. A(C 1,C 0,H 6) 116.76 0.000240 0.01 116.77 19. A(C 5,C 0,H 6) 119.30 0.000119 0.02 119.32 20. A(C 0,C 1,H 8) 107.76 -0.000504 -0.21 107.54 21. A(C 0,C 1,C 2) 113.60 -0.000017 -0.56 113.04 22. A(C 2,C 1,H 8) 109.55 0.000077 1.64 111.19 23. A(C 0,C 1,H 7) 109.58 -0.000175 -1.35 108.23 24. A(H 7,C 1,H 8) 103.91 -0.000343 -0.29 103.62 25. A(C 2,C 1,H 7) 111.91 0.000883 0.89 112.80 26. A(C 3,C 2,H 9) 109.68 0.000475 0.24 109.92 27. A(C 1,C 2,H 9) 109.89 0.000891 -0.72 109.17 28. A(C 1,C 2,C 3) 112.03 -0.000336 -0.47 111.56 29. A(H 9,C 2,H 10) 104.83 -0.000610 -0.80 104.03 30. A(C 3,C 2,H 10) 110.25 -0.000574 1.46 111.71 31. A(C 1,C 2,H 10) 109.91 0.000150 0.36 110.27 32. A(C 2,C 3,C 4) 110.99 0.000655 -0.31 110.68 33. A(H 11,C 3,H 12) 105.73 -0.001096 -0.82 104.91 34. A(C 4,C 3,H 12) 111.06 0.000985 0.26 111.32 35. A(C 2,C 3,H 12) 110.11 -0.001394 1.30 111.40 36. A(C 4,C 3,H 11) 109.06 0.000162 -0.64 108.42 37. A(C 2,C 3,H 11) 109.76 0.000626 0.26 110.02 38. A(H 13,C 4,H 14) 104.85 -0.000843 0.23 105.08 39. A(C 3,C 4,H 14) 110.74 -0.000131 1.99 112.73 40. A(C 5,C 4,H 13) 110.25 0.000510 -1.80 108.44 41. A(C 3,C 4,H 13) 110.21 0.000058 0.28 110.50 42. A(C 5,C 4,H 14) 110.10 0.000511 -0.70 109.41 43. A(C 3,C 4,C 5) 110.55 -0.000125 0.12 110.66 44. A(C 4,C 5,H 15) 118.45 0.000716 0.07 118.52 45. A(C 0,C 5,H 15) 119.38 0.000142 -0.15 119.23 46. A(C 0,C 5,C 4) 122.13 -0.000864 0.08 122.21 47. D(H 7,C 1,C 0,C 5) -126.12 -0.001381 6.23 -119.88 48. D(H 7,C 1,C 0,H 6) 55.68 -0.001151 4.25 59.93 49. D(C 2,C 1,C 0,H 6) -178.33 -0.000132 3.93 -174.40 50. D(H 8,C 1,C 0,C 5) 121.43 -0.000632 7.53 128.96 51. D(C 2,C 1,C 0,C 5) -0.12 -0.000361 5.91 5.79 52. D(C 3,C 2,C 1,H 7) 93.45 0.000330 -6.26 87.19 53. D(C 3,C 2,C 1,C 0) -31.30 -0.000136 -4.72 -36.01 54. D(H 9,C 2,C 1,H 8) -29.65 0.001472 -5.92 -35.57 55. D(H 9,C 2,C 1,H 7) -144.35 0.001337 -6.90 -151.25 56. D(H 9,C 2,C 1,C 0) 90.90 0.000871 -5.35 85.54 57. D(C 3,C 2,C 1,H 8) -151.85 0.000465 -5.28 -157.13 58. D(C 4,C 3,C 2,H 10) -178.83 0.000866 1.96 -176.87 59. D(C 4,C 3,C 2,H 9) -63.89 0.000077 1.97 -61.92 60. D(H 11,C 3,C 2,C 1) -62.20 0.000283 1.78 -60.43 61. D(C 4,C 3,C 2,C 1) 58.43 0.001320 0.79 59.22 62. D(H 11,C 3,C 2,H 10) 60.54 -0.000171 2.94 63.49 63. D(H 11,C 3,C 2,H 9) 175.48 -0.000960 2.96 178.44 64. D(H 13,C 4,C 3,H 11) -169.48 0.000405 0.88 -168.60 65. D(H 13,C 4,C 3,C 2) 69.49 -0.000895 1.27 70.76 66. D(C 5,C 4,C 3,H 12) -175.48 -0.000862 1.65 -173.83 67. D(C 5,C 4,C 3,H 11) 68.40 -0.000193 2.87 71.27 68. D(H 13,C 4,C 3,H 12) -53.35 -0.000264 -0.35 -53.70 69. D(C 5,C 4,C 3,C 2) -52.64 -0.001493 3.27 -49.37 70. D(C 0,C 5,C 4,H 14) 144.49 0.000222 -0.50 143.99 71. D(C 0,C 5,C 4,H 13) -100.30 -0.000208 -1.83 -102.13 72. D(C 0,C 5,C 4,C 3) 21.81 0.000125 -2.63 19.18 73. D(H 15,C 5,C 0,H 6) 0.89 -0.000191 0.41 1.30 74. D(H 15,C 5,C 0,C 1) -177.27 0.000042 -1.61 -178.89 75. D(C 4,C 5,C 0,H 6) -176.90 -0.000014 -0.21 -177.11 76. D(H 15,C 5,C 4,C 3) -156.01 0.000312 -3.23 -159.23 77. D(C 4,C 5,C 0,C 1) 4.93 0.000219 -2.24 2.69 78. D(H 15,C 5,C 4,H 13) 81.88 -0.000021 -2.43 79.46 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.360 %) Internal coordinates : 0.000 s ( 0.487 %) B/P matrices and projection : 0.000 s ( 9.420 %) Hessian update/contruction : 0.000 s ( 3.747 %) Making the step : 0.000 s ( 8.933 %) Converting the step to Cartesian: 0.000 s ( 0.995 %) Storing new data : 0.000 s ( 0.423 %) Checking convergence : 0.000 s ( 0.550 %) Final printing : 0.004 s (75.085 %) Total time : 0.005 s Time for energy+gradient : 4.196 s Time for complete geometry iter : 4.833 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.686113 1.331417 -0.395430 C -1.488814 0.063471 -0.216690 C -0.677146 -1.081991 0.401106 C 0.767466 -1.083552 -0.082976 C 1.473535 0.228749 0.265230 C 0.640162 1.423835 -0.155186 H -1.235927 2.223171 -0.745925 H -1.937271 -0.208201 -1.201155 H -2.373469 0.314429 0.412023 H -0.703638 -0.987359 1.508504 H -1.175852 -2.053277 0.202378 H 0.794766 -1.209109 -1.187392 H 1.322835 -1.956562 0.318354 H 1.652627 0.294400 1.364479 H 2.481268 0.305068 -0.194610 H 1.145572 2.395511 -0.292710 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.296566 2.516013 -0.747254 1 C 6.0000 0 12.011 -2.813451 0.119942 -0.409484 2 C 6.0000 0 12.011 -1.279621 -2.044667 0.757981 3 C 6.0000 0 12.011 1.450301 -2.047616 -0.156802 4 C 6.0000 0 12.011 2.784578 0.432272 0.501212 5 C 6.0000 0 12.011 1.209731 2.690659 -0.293259 6 H 1.0000 0 1.008 -2.335563 4.201184 -1.409594 7 H 1.0000 0 1.008 -3.660912 -0.393442 -2.269854 8 H 1.0000 0 1.008 -4.485207 0.594185 0.778610 9 H 1.0000 0 1.008 -1.329684 -1.865838 2.850659 10 H 1.0000 0 1.008 -2.222039 -3.880132 0.382440 11 H 1.0000 0 1.008 1.501891 -2.284885 -2.243845 12 H 1.0000 0 1.008 2.499796 -3.697366 0.601602 13 H 1.0000 0 1.008 3.123013 0.556336 2.578491 14 H 1.0000 0 1.008 4.688916 0.576496 -0.367760 15 H 1.0000 0 1.008 2.164817 4.526860 -0.553142 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511279012549 0.00000000 0.00000000 C 2 1 0 1.533805535311 113.14951481 0.00000000 C 3 2 1 1.523562718773 111.99654024 323.75559254 C 4 3 2 1.530330889391 111.36458584 59.28417043 C 1 2 3 1.351023545630 123.90180606 5.76310333 H 1 2 3 1.104702245173 116.77161407 185.64390896 H 2 1 3 1.115388172118 108.27110576 234.28998903 H 2 1 3 1.113945548911 107.43058499 123.08934321 H 3 2 1 1.111749068170 108.96746562 85.46653019 H 3 2 1 1.109773171437 110.10161207 198.94834927 H 4 3 2 1.111865438916 109.81587113 299.51436495 H 4 3 2 1.109796016918 111.12472062 183.83649279 H 5 4 3 1.115675982954 110.40840673 70.73747209 H 5 4 3 1.110316405629 112.54845485 187.66821056 H 6 1 2 1.103859345463 119.17837767 181.20528121 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.855903445661 0.00000000 0.00000000 C 2 1 0 2.898472404429 113.14951481 0.00000000 C 3 2 1 2.879116286334 111.99654024 323.75559254 C 4 3 2 2.891906275230 111.36458584 59.28417043 C 1 2 3 2.553064501720 123.90180606 5.76310333 H 1 2 3 2.087584702904 116.77161407 185.64390896 H 2 1 3 2.107778178319 108.27110576 234.28998903 H 2 1 3 2.105052015543 107.43058499 123.08934321 H 3 2 1 2.100901268484 108.96746562 85.46653019 H 3 2 1 2.097167364789 110.10161207 198.94834927 H 4 3 2 2.101121177323 109.81587113 299.51436495 H 4 3 2 2.097210536492 111.12472062 183.83649279 H 5 4 3 2.108322061977 110.40840673 70.73747209 H 5 4 3 2.098193928638 112.54845485 187.66821056 H 6 1 2 2.085991853294 119.17837767 181.20528121 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5921 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.351224932966 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.073e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68089 Total number of batches ... 1071 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1451503146729181 0.00e+00 9.99e-04 6.30e-03 2.42e-02 0.700 0.1 2 -234.1460994892566134 -9.49e-04 9.44e-04 5.79e-03 1.87e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1468352482469584 -7.36e-04 7.47e-04 4.40e-03 1.36e-02 0.700 0.1 4 -234.1473587051376342 -5.23e-04 1.85e-03 1.06e-02 9.64e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1485867256876929 -1.23e-03 8.30e-05 2.80e-04 1.87e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1485877186695745 -9.93e-07 8.06e-05 3.63e-04 1.27e-04 0.1 7 -234.1485879145997444 -1.96e-07 3.24e-05 1.84e-04 4.72e-05 0.1 8 -234.1485879991479635 -8.45e-08 2.19e-05 9.36e-05 3.41e-05 0.1 9 -234.1485880288251167 -2.97e-08 4.47e-06 4.09e-05 6.86e-06 0.1 10 -234.1485880284124903 4.13e-10 3.46e-06 3.24e-05 1.79e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14858803220145 Eh -6371.50700 eV Components: Nuclear Repulsion : 235.35122493296578 Eh 6404.23242 eV Electronic Energy : -469.49981296516722 Eh -12775.73942 eV One Electron Energy: -780.31863692966147 Eh -21233.54960 eV Two Electron Energy: 310.81882396449424 Eh 8457.81019 eV Virial components: Potential Energy : -465.36295136001564 Eh -12663.16969 eV Kinetic Energy : 231.21436332781420 Eh 6291.66269 eV Virial Ratio : 2.01269049492495 DFT components: N(Alpha) : 23.000004488165 electrons N(Beta) : 23.000004488165 electrons N(Total) : 46.000008976330 electrons E(X) : -34.356578115125 Eh E(C) : -1.507222921845 Eh E(XC) : -35.863801036970 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1263e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2422e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4594e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8708e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7894e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1386e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013209509 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.161797541186 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000182657 0.000307117 -0.000095157 2 C : -0.000358291 -0.000010284 -0.000046743 3 C : -0.000161210 -0.000271289 0.000099968 4 C : 0.000183846 -0.000270894 -0.000016481 5 C : 0.000348313 0.000027303 0.000069974 6 C : 0.000171910 0.000328742 -0.000032235 7 H : -0.000052191 0.000100202 -0.000033639 8 H : -0.000105985 -0.000004530 -0.000042919 9 H : -0.000110663 0.000008874 0.000010638 10 H : -0.000048038 -0.000076065 0.000057337 11 H : -0.000054443 -0.000099736 0.000014570 12 H : 0.000053329 -0.000078289 -0.000029328 13 H : 0.000061210 -0.000096354 0.000010896 14 H : 0.000099081 0.000015374 0.000047384 15 H : 0.000108965 0.000011822 -0.000002113 16 H : 0.000046824 0.000108007 -0.000012152 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 ... 0.0009355761 RMS gradient ... 0.0001350388 MAX gradient ... 0.0003582907 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002105562 0.000641886 -0.000029550 2 C : 0.001744362 -0.008825848 0.001558041 3 C : 0.007028852 0.002205049 -0.002952043 4 C : -0.006339274 0.003186929 0.003598115 5 C : 0.002878636 -0.008379766 -0.002026924 6 C : 0.002023202 0.003506269 0.000887396 7 H : -0.000065754 0.000162763 -0.000872452 8 H : -0.002029054 0.002761854 0.000270375 9 H : -0.000068682 0.002562202 -0.000855766 10 H : -0.002446673 -0.002006157 -0.000785398 11 H : -0.000923418 0.000511919 0.002363113 12 H : 0.001728770 -0.000250788 0.001164084 13 H : 0.000035790 -0.000570002 -0.002339091 14 H : -0.000896795 0.001344135 -0.000425552 15 H : -0.000062531 0.002547860 0.001165232 16 H : -0.000501868 0.000601695 -0.000719580 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000076491 0.0002404749 -0.0000493363 Norm of the Cartesian gradient ... 0.0193259708 RMS gradient ... 0.0027894636 MAX gradient ... 0.0088258481 ------- TIMINGS ------- Total SCF gradient time .... 0.420 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 4.3%) RI-J Coulomb gradient .... 0.111 sec ( 26.4%) XC gradient .... 0.259 sec ( 61.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.161797541 Eh Current gradient norm .... 0.019325971 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 .... 0.952111887 Lowest eigenvalues of augmented Hessian: -0.001188533 0.002830258 0.009247638 0.025190174 0.029522357 Length of the computed step .... 0.321128040 The final length of the internal step .... 0.321128040 Converting the step to Cartesian space: Initial RMS(Int)= 0.0363605904 Transforming coordinates: Iter 0: RMS(Cart)= 0.0472588356 RMS(Int)= 0.7018468539 Iter 5: RMS(Cart)= 0.0000000170 RMS(Int)= 0.0000000150 done Storing new coordinates .... done The predicted energy change is .... -0.000655549 Previously predicted energy change .... -0.000568973 Actually observed energy change .... -0.000404278 Ratio of predicted to observed change .... 0.710539155 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004042779 0.0000050000 NO RMS gradient 0.0012123956 0.0001000000 NO MAX gradient 0.0030509799 0.0003000000 NO RMS step 0.0363605904 0.0020000000 NO MAX step 0.1120959787 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0122 Max(Angles) 1.70 Max(Dihed) 6.42 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5113 0.001086 -0.0035 1.5077 2. B(C 2,C 1) 1.5338 -0.001238 0.0041 1.5379 3. B(C 3,C 2) 1.5236 -0.002949 0.0122 1.5358 4. B(C 4,C 3) 1.5303 -0.000504 0.0063 1.5366 5. B(C 5,C 4) 1.5164 0.002834 -0.0051 1.5113 6. B(C 5,C 0) 1.3510 0.001791 -0.0024 1.3486 7. B(H 6,C 0) 1.1047 0.000441 -0.0005 1.1042 8. B(H 7,C 1) 1.1154 -0.000091 0.0002 1.1155 9. B(H 8,C 1) 1.1139 0.000145 -0.0003 1.1136 10. B(H 9,C 2) 1.1117 -0.000897 0.0009 1.1126 11. B(H 10,C 2) 1.1098 -0.000455 -0.0003 1.1095 12. B(H 11,C 3) 1.1119 -0.001088 0.0010 1.1128 13. B(H 12,C 3) 1.1098 -0.000379 -0.0005 1.1092 14. B(H 13,C 4) 1.1157 -0.000480 -0.0000 1.1157 15. B(H 14,C 4) 1.1103 -0.000367 0.0004 1.1107 16. B(H 15,C 5) 1.1039 0.000389 -0.0002 1.1036 17. A(C 1,C 0,C 5) 123.90 0.000036 -0.09 123.82 18. A(C 1,C 0,H 6) 116.77 -0.000011 -0.02 116.75 19. A(C 5,C 0,H 6) 119.33 -0.000025 0.02 119.35 20. A(C 0,C 1,H 8) 107.43 -0.001926 1.15 108.58 21. A(C 0,C 1,C 2) 113.15 0.000281 -0.12 113.02 22. A(C 2,C 1,H 8) 111.17 0.002090 -0.76 110.41 23. A(C 0,C 1,H 7) 108.27 -0.001882 0.76 109.04 24. A(H 7,C 1,H 8) 103.52 -0.001215 0.44 103.95 25. A(C 2,C 1,H 7) 112.73 0.002281 -1.60 111.13 26. A(C 3,C 2,H 9) 109.83 0.000818 -0.93 108.90 27. A(C 1,C 2,H 9) 108.97 -0.000473 -0.43 108.54 28. A(C 1,C 2,C 3) 112.00 0.000397 -0.33 111.67 29. A(H 9,C 2,H 10) 104.01 -0.002419 1.65 105.67 30. A(C 3,C 2,H 10) 111.61 0.002363 -0.18 111.43 31. A(C 1,C 2,H 10) 110.10 -0.000928 0.26 110.37 32. A(C 2,C 3,C 4) 111.36 0.001336 -0.43 110.94 33. A(H 11,C 3,H 12) 104.96 -0.001972 1.70 106.66 34. A(C 4,C 3,H 12) 111.19 0.001308 -0.18 111.01 35. A(C 2,C 3,H 12) 111.12 -0.000649 0.22 111.34 36. A(C 4,C 3,H 11) 108.15 -0.000969 -0.23 107.92 37. A(C 2,C 3,H 11) 109.82 0.000744 -1.06 108.75 38. A(H 13,C 4,H 14) 104.97 -0.000486 0.49 105.46 39. A(C 3,C 4,H 14) 112.55 0.003051 -1.22 111.33 40. A(C 5,C 4,H 13) 108.36 -0.001063 0.59 108.95 41. A(C 3,C 4,H 13) 110.41 0.000442 -0.62 109.79 42. A(C 5,C 4,H 14) 109.26 -0.002063 0.53 109.79 43. A(C 3,C 4,C 5) 111.05 -0.000059 -0.09 110.96 44. A(C 4,C 5,H 15) 118.47 0.001677 -0.39 118.08 45. A(C 0,C 5,H 15) 119.18 -0.000167 0.04 119.21 46. A(C 0,C 5,C 4) 122.34 -0.001525 0.38 122.71 47. D(H 7,C 1,C 0,C 5) -119.95 -0.001733 4.38 -115.56 48. D(H 7,C 1,C 0,H 6) 59.93 -0.001786 4.06 63.99 49. D(C 2,C 1,C 0,H 6) -174.36 -0.000055 2.52 -171.84 50. D(H 8,C 1,C 0,C 5) 128.85 0.001457 2.58 131.44 51. D(C 2,C 1,C 0,C 5) 5.76 -0.000002 2.84 8.60 52. D(C 3,C 2,C 1,H 7) 87.04 -0.000420 -4.26 82.78 53. D(C 3,C 2,C 1,C 0) -36.24 0.000087 -3.86 -40.11 54. D(H 9,C 2,C 1,H 8) -35.53 0.001825 -6.42 -41.95 55. D(H 9,C 2,C 1,H 7) -151.25 0.000546 -5.97 -157.22 56. D(H 9,C 2,C 1,C 0) 85.47 0.001053 -5.58 79.89 57. D(C 3,C 2,C 1,H 8) -157.24 0.000859 -4.70 -161.94 58. D(C 4,C 3,C 2,H 10) -176.75 0.001047 2.60 -174.15 59. D(C 4,C 3,C 2,H 9) -61.93 -0.000044 3.98 -57.95 60. D(H 11,C 3,C 2,C 1) -60.49 0.000055 3.75 -56.74 61. D(C 4,C 3,C 2,C 1) 59.28 0.000186 2.54 61.82 62. D(H 11,C 3,C 2,H 10) 63.48 0.000916 3.81 67.29 63. D(H 11,C 3,C 2,H 9) 178.30 -0.000175 5.19 183.49 64. D(H 13,C 4,C 3,H 11) -168.51 0.000265 -2.13 -170.64 65. D(H 13,C 4,C 3,C 2) 70.74 -0.000846 -0.40 70.34 66. D(C 5,C 4,C 3,H 12) -174.00 -0.000877 -0.49 -174.49 67. D(C 5,C 4,C 3,H 11) 71.27 0.001345 -2.35 68.92 68. D(H 13,C 4,C 3,H 12) -53.78 -0.001957 -0.26 -54.04 69. D(C 5,C 4,C 3,C 2) -49.48 0.000234 -0.63 -50.11 70. D(C 0,C 5,C 4,H 14) 144.04 0.001573 -1.33 142.71 71. D(C 0,C 5,C 4,H 13) -102.12 -0.000628 0.34 -101.78 72. D(C 0,C 5,C 4,C 3) 19.31 -0.000811 -0.08 19.23 73. D(H 15,C 5,C 0,H 6) 1.33 -0.000493 0.25 1.58 74. D(H 15,C 5,C 0,C 1) -178.79 -0.000547 -0.07 -178.87 75. D(C 4,C 5,C 0,H 6) -177.09 0.000110 -0.44 -177.53 76. D(H 15,C 5,C 4,C 3) -159.12 -0.000185 -0.79 -159.90 77. D(C 4,C 5,C 0,C 1) 2.79 0.000056 -0.77 2.02 78. D(H 15,C 5,C 4,H 13) 79.45 -0.000002 -0.37 79.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.303 %) Internal coordinates : 0.000 s ( 0.384 %) B/P matrices and projection : 0.000 s ( 8.839 %) Hessian update/contruction : 0.000 s ( 3.904 %) Making the step : 0.000 s ( 8.414 %) Converting the step to Cartesian: 0.000 s ( 0.951 %) Storing new data : 0.000 s ( 0.566 %) Checking convergence : 0.000 s ( 0.748 %) Final printing : 0.004 s (75.870 %) Total time : 0.005 s Time for energy+gradient : 4.122 s Time for complete geometry iter : 4.763 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.688530 1.332589 -0.383902 C -1.486999 0.061820 -0.234394 C -0.680755 -1.070725 0.420675 C 0.763974 -1.087429 -0.094805 C 1.474067 0.227012 0.263685 C 0.637138 1.419191 -0.143434 H -1.238620 2.229842 -0.717921 H -1.875658 -0.243251 -1.234547 H -2.403900 0.281704 0.358136 H -0.669570 -0.910988 1.521712 H -1.181640 -2.048206 0.263819 H 0.749249 -1.181394 -1.203556 H 1.324899 -1.963300 0.290740 H 1.656323 0.271232 1.363463 H 2.477056 0.288782 -0.209537 H 1.142966 2.393122 -0.260136 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.301132 2.518227 -0.725470 1 C 6.0000 0 12.011 -2.810021 0.116822 -0.442940 2 C 6.0000 0 12.011 -1.286440 -2.023376 0.794961 3 C 6.0000 0 12.011 1.443701 -2.054944 -0.179155 4 C 6.0000 0 12.011 2.785583 0.428991 0.498293 5 C 6.0000 0 12.011 1.204016 2.681881 -0.271051 6 H 1.0000 0 1.008 -2.340652 4.213791 -1.356673 7 H 1.0000 0 1.008 -3.544481 -0.459678 -2.332956 8 H 1.0000 0 1.008 -4.542712 0.532343 0.676780 9 H 1.0000 0 1.008 -1.265305 -1.721518 2.875619 10 H 1.0000 0 1.008 -2.232975 -3.870549 0.498545 11 H 1.0000 0 1.008 1.415875 -2.232511 -2.274391 12 H 1.0000 0 1.008 2.503696 -3.710100 0.549418 13 H 1.0000 0 1.008 3.129997 0.512554 2.576572 14 H 1.0000 0 1.008 4.680958 0.545720 -0.395967 15 H 1.0000 0 1.008 2.159893 4.522345 -0.491586 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.508230859564 0.00000000 0.00000000 C 2 1 0 1.536815612067 112.67047422 0.00000000 C 3 2 1 1.534027406521 111.03097013 320.13211198 C 4 3 2 1.536393466964 110.33779671 61.82188883 C 1 2 3 1.350081315068 123.79512907 8.61634297 H 1 2 3 1.104188269466 116.80124651 188.12632161 H 2 1 3 1.115540673084 109.02553317 235.90073843 H 2 1 3 1.113618864610 108.80028244 122.93162807 H 3 2 1 1.112619384013 108.74070612 79.98094349 H 3 2 1 1.109486313891 110.61928003 195.66036197 H 4 3 2 1.112823027747 108.86010351 303.33714296 H 4 3 2 1.109247993324 111.59523239 185.90997963 H 5 4 3 1.115654227939 109.84182285 70.40483825 H 5 4 3 1.110739149558 111.43928359 187.17265501 H 6 1 2 1.103641090981 119.19680296 181.06792152 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.850143271304 0.00000000 0.00000000 C 2 1 0 2.904160625141 112.67047422 0.00000000 C 3 2 1 2.898891680254 111.03097013 320.13211198 C 4 3 2 2.903362886508 110.33779671 61.82188883 C 1 2 3 2.551283944002 123.79512907 8.61634297 H 1 2 3 2.086613429580 116.80124651 188.12632161 H 2 1 3 2.108066363379 109.02553317 235.90073843 H 2 1 3 2.104434671681 108.80028244 122.93162807 H 3 2 1 2.102545927077 108.74070612 79.98094349 H 3 2 1 2.096625282588 110.61928003 195.66036197 H 4 3 2 2.102930757963 108.86010351 303.33714296 H 4 3 2 2.096174921985 111.59523239 185.90997963 H 5 4 3 2.108280950957 109.84182285 70.40483825 H 5 4 3 2.098992798890 111.43928359 187.17265501 H 6 1 2 2.085579412095 119.19680296 181.06792152 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5925 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.462778872234 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.097e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68087 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4255 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1477074364450743 0.00e+00 7.01e-04 4.46e-03 1.45e-02 0.700 0.1 2 -234.1481324821821488 -4.25e-04 6.42e-04 4.05e-03 1.12e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1484575190036423 -3.25e-04 4.92e-04 3.07e-03 8.16e-03 0.700 0.1 4 -234.1486874985118050 -2.30e-04 1.22e-03 7.36e-03 5.80e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1492273768309076 -5.40e-04 5.70e-05 2.37e-04 1.41e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1492276783244790 -3.01e-07 5.16e-05 2.77e-04 5.47e-05 0.1 7 -234.1492276458969002 3.24e-08 2.53e-05 1.56e-04 7.05e-05 0.1 8 -234.1492278052568565 -1.59e-07 6.41e-06 3.10e-05 6.38e-06 0.1 9 -234.1492278065190078 -1.26e-09 2.47e-06 2.34e-05 8.52e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14922780683995 Eh -6371.52441 eV Components: Nuclear Repulsion : 235.46277887223422 Eh 6407.26795 eV Electronic Energy : -469.61200667907417 Eh -12778.79236 eV One Electron Energy: -780.54379365214470 Eh -21239.67643 eV Two Electron Energy: 310.93178697307053 Eh 8460.88407 eV Virial components: Potential Energy : -465.35039943614754 Eh -12662.82813 eV Kinetic Energy : 231.20117162930759 Eh 6291.30372 eV Virial Ratio : 2.01275104341711 DFT components: N(Alpha) : 23.000010554113 electrons N(Beta) : 23.000010554113 electrons N(Total) : 46.000021108226 electrons E(X) : -34.353161210353 Eh E(C) : -1.507012716099 Eh E(XC) : -35.860173926452 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2622e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3417e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4735e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4110e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.5230e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9491e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013238483 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.162466289542 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000181960 0.000305416 -0.000092798 2 C : -0.000355243 -0.000013050 -0.000052361 3 C : -0.000160488 -0.000265998 0.000103787 4 C : 0.000181203 -0.000269290 -0.000019814 5 C : 0.000347199 0.000025353 0.000070222 6 C : 0.000170335 0.000326381 -0.000029447 7 H : -0.000052579 0.000101307 -0.000032568 8 H : -0.000104542 -0.000005935 -0.000043447 9 H : -0.000110971 0.000007705 0.000008855 10 H : -0.000046287 -0.000072739 0.000054869 11 H : -0.000055225 -0.000099680 0.000017553 12 H : 0.000050995 -0.000076375 -0.000027515 13 H : 0.000061894 -0.000097018 0.000009477 14 H : 0.000099005 0.000014159 0.000046704 15 H : 0.000109472 0.000011073 -0.000002714 16 H : 0.000047192 0.000108693 -0.000010803 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 ... 0.0009293947 RMS gradient ... 0.0001341466 MAX gradient ... 0.0003552432 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000669633 0.000059052 0.000688587 2 C : 0.000978519 -0.002053235 -0.000289734 3 C : 0.000563844 -0.000454960 -0.001042553 4 C : -0.000482110 -0.001421618 0.001216992 5 C : 0.003276094 -0.001516307 0.000093806 6 C : 0.000607904 0.001140657 0.000004178 7 H : -0.000234043 -0.000200122 -0.000589628 8 H : -0.001085772 0.000916906 0.000309823 9 H : -0.000199423 0.000895176 -0.000150525 10 H : -0.000727819 0.000043272 -0.000241301 11 H : -0.000248061 0.000106331 0.001216810 12 H : -0.000212186 0.001334933 0.000132123 13 H : 0.000239351 -0.000146498 -0.001155941 14 H : -0.001510433 0.000418817 0.000021688 15 H : -0.000074071 0.000721894 0.000263339 16 H : -0.000222162 0.000155700 -0.000477664 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001365148 0.0000161115 0.0000848379 Norm of the Cartesian gradient ... 0.0061984404 RMS gradient ... 0.0008946678 MAX gradient ... 0.0032760939 ------- TIMINGS ------- Total SCF gradient time .... 0.408 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 4.5%) RI-J Coulomb gradient .... 0.090 sec ( 22.0%) XC gradient .... 0.258 sec ( 63.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.162466290 Eh Current gradient norm .... 0.006198440 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 .... 0.982696582 Lowest eigenvalues of augmented Hessian: -0.000459627 0.003289463 0.010157435 0.025155923 0.029495452 Length of the computed step .... 0.188484063 The final length of the internal step .... 0.188484063 Converting the step to Cartesian space: Initial RMS(Int)= 0.0213416176 Transforming coordinates: Iter 0: RMS(Cart)= 0.0331584083 RMS(Int)= 0.0213591384 done Storing new coordinates .... done The predicted energy change is .... -0.000237978 Previously predicted energy change .... -0.000655549 Actually observed energy change .... -0.000668748 Ratio of predicted to observed change .... 1.020134933 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006687484 0.0000050000 NO RMS gradient 0.0004928313 0.0001000000 NO MAX gradient 0.0012349153 0.0003000000 NO RMS step 0.0213416176 0.0020000000 NO MAX step 0.0591647696 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0035 Max(Angles) 0.70 Max(Dihed) 3.39 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) 1.5082 -0.000032 -0.0010 1.5072 2. B(C 2,C 1) 1.5368 0.000081 0.0008 1.5376 3. B(C 3,C 2) 1.5340 0.000743 0.0035 1.5375 4. B(C 4,C 3) 1.5364 0.001196 0.0012 1.5376 5. B(C 5,C 4) 1.5124 0.001235 -0.0029 1.5096 6. B(C 5,C 0) 1.3501 0.000796 -0.0009 1.3492 7. B(H 6,C 0) 1.1042 0.000132 -0.0002 1.1040 8. B(H 7,C 1) 1.1155 -0.000150 0.0003 1.1159 9. B(H 8,C 1) 1.1136 0.000261 -0.0007 1.1129 10. B(H 9,C 2) 1.1126 -0.000238 0.0004 1.1130 11. B(H 10,C 2) 1.1095 -0.000155 -0.0001 1.1094 12. B(H 11,C 3) 1.1128 -0.000244 0.0004 1.1132 13. B(H 12,C 3) 1.1092 -0.000164 -0.0002 1.1090 14. B(H 13,C 4) 1.1157 -0.000209 0.0004 1.1160 15. B(H 14,C 4) 1.1107 -0.000139 0.0003 1.1110 16. B(H 15,C 5) 1.1036 0.000086 0.0000 1.1036 17. A(C 1,C 0,C 5) 123.80 0.000477 -0.07 123.73 18. A(C 1,C 0,H 6) 116.80 -0.000581 0.09 116.89 19. A(C 5,C 0,H 6) 119.40 0.000103 -0.02 119.39 20. A(C 0,C 1,H 8) 108.80 -0.000675 0.61 109.41 21. A(C 0,C 1,C 2) 112.67 0.000093 -0.01 112.66 22. A(C 2,C 1,H 8) 110.53 0.000670 -0.18 110.34 23. A(C 0,C 1,H 7) 109.03 -0.000435 0.07 109.10 24. A(H 7,C 1,H 8) 104.13 -0.000497 0.36 104.50 25. A(C 2,C 1,H 7) 111.31 0.000761 -0.70 110.61 26. A(C 3,C 2,H 9) 108.94 0.000192 -0.24 108.70 27. A(C 1,C 2,H 9) 108.74 -0.000323 -0.01 108.73 28. A(C 1,C 2,C 3) 111.03 -0.000047 0.16 111.20 29. A(H 9,C 2,H 10) 105.72 -0.000782 0.59 106.31 30. A(C 3,C 2,H 10) 111.60 0.001102 -0.43 111.16 31. A(C 1,C 2,H 10) 110.62 -0.000203 -0.07 110.55 32. A(C 2,C 3,C 4) 110.34 0.000348 0.24 110.58 33. A(H 11,C 3,H 12) 106.64 -0.000435 0.32 106.96 34. A(C 4,C 3,H 12) 111.14 0.000602 -0.44 110.70 35. A(C 2,C 3,H 12) 111.60 0.000055 -0.23 111.37 36. A(C 4,C 3,H 11) 108.11 -0.000497 0.22 108.33 37. A(C 2,C 3,H 11) 108.86 -0.000137 -0.17 108.69 38. A(H 13,C 4,H 14) 105.68 0.000178 -0.01 105.67 39. A(C 3,C 4,H 14) 111.44 0.000979 -0.63 110.81 40. A(C 5,C 4,H 13) 108.94 -0.000253 0.13 109.07 41. A(C 3,C 4,H 13) 109.84 0.000018 -0.02 109.83 42. A(C 5,C 4,H 14) 109.95 -0.000474 0.09 110.03 43. A(C 3,C 4,C 5) 110.84 -0.000441 0.49 111.34 44. A(C 4,C 5,H 15) 118.06 0.000529 -0.34 117.72 45. A(C 0,C 5,H 15) 119.20 -0.000261 0.02 119.22 46. A(C 0,C 5,C 4) 122.73 -0.000270 0.33 123.06 47. D(H 7,C 1,C 0,C 5) -115.48 -0.000741 2.32 -113.16 48. D(H 7,C 1,C 0,H 6) 64.03 -0.000860 2.57 66.59 49. D(C 2,C 1,C 0,H 6) -171.87 -0.000135 1.70 -170.17 50. D(H 8,C 1,C 0,C 5) 131.55 0.000419 1.66 133.21 51. D(C 2,C 1,C 0,C 5) 8.62 -0.000015 1.46 10.08 52. D(C 3,C 2,C 1,H 7) 82.96 0.000221 -0.89 82.07 53. D(C 3,C 2,C 1,C 0) -39.87 0.000152 -0.45 -40.32 54. D(H 9,C 2,C 1,H 8) -41.98 0.000474 -1.15 -43.13 55. D(H 9,C 2,C 1,H 7) -157.19 0.000223 -0.96 -158.15 56. D(H 9,C 2,C 1,C 0) 79.98 0.000154 -0.51 79.47 57. D(C 3,C 2,C 1,H 8) -161.83 0.000472 -1.09 -162.92 58. D(C 4,C 3,C 2,H 10) -174.26 0.000475 -1.81 -176.07 59. D(C 4,C 3,C 2,H 9) -57.91 0.000276 -1.48 -59.38 60. D(H 11,C 3,C 2,C 1) -56.66 0.000454 -1.92 -58.58 61. D(C 4,C 3,C 2,C 1) 61.82 -0.000030 -1.41 60.41 62. D(H 11,C 3,C 2,H 10) 67.25 0.000959 -2.31 64.94 63. D(H 11,C 3,C 2,H 9) -176.39 0.000760 -1.98 -178.38 64. D(H 13,C 4,C 3,H 11) -170.65 -0.000696 3.14 -167.51 65. D(H 13,C 4,C 3,C 2) 70.40 -0.000431 2.86 73.27 66. D(C 5,C 4,C 3,H 12) -174.38 -0.000595 2.85 -171.53 67. D(C 5,C 4,C 3,H 11) 68.91 -0.000110 2.60 71.52 68. D(H 13,C 4,C 3,H 12) -53.94 -0.001182 3.39 -50.55 69. D(C 5,C 4,C 3,C 2) -50.03 0.000156 2.32 -47.71 70. D(C 0,C 5,C 4,H 14) 142.80 0.000463 -1.75 141.05 71. D(C 0,C 5,C 4,H 13) -101.83 0.000271 -1.75 -103.58 72. D(C 0,C 5,C 4,C 3) 19.14 -0.000147 -1.33 17.81 73. D(H 15,C 5,C 0,H 6) 1.57 -0.000056 -0.10 1.47 74. D(H 15,C 5,C 0,C 1) -178.93 -0.000182 0.14 -178.79 75. D(C 4,C 5,C 0,H 6) -177.53 0.000118 -0.77 -178.29 76. D(H 15,C 5,C 4,C 3) -159.96 0.000031 -1.99 -161.95 77. D(C 4,C 5,C 0,C 1) 1.97 -0.000008 -0.52 1.45 78. D(H 15,C 5,C 4,H 13) 79.07 0.000450 -2.41 76.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.002 %) Internal coordinates : 0.000 s ( 1.344 %) B/P matrices and projection : 0.001 s (31.929 %) Hessian update/contruction : 0.000 s ( 7.880 %) Making the step : 0.000 s ( 8.722 %) Converting the step to Cartesian: 0.000 s ( 0.911 %) Storing new data : 0.000 s ( 0.478 %) Checking convergence : 0.000 s ( 0.592 %) Final printing : 0.002 s (47.119 %) Total time : 0.004 s Time for energy+gradient : 4.097 s Time for complete geometry iter : 4.669 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.693138 1.339750 -0.371395 C -1.489146 0.066793 -0.240928 C -0.688592 -1.068542 0.418188 C 0.765171 -1.092329 -0.082940 C 1.476477 0.230320 0.247591 C 0.633236 1.420912 -0.139668 H -1.245592 2.244689 -0.679035 H -1.850790 -0.242726 -1.250183 H -2.418534 0.270181 0.336539 H -0.684660 -0.909908 1.519853 H -1.186469 -2.044854 0.246153 H 0.760674 -1.221362 -1.188670 H 1.322582 -1.952483 0.340616 H 1.696313 0.278585 1.340685 H 2.464114 0.283768 -0.258509 H 1.138354 2.397207 -0.238299 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.309842 2.531760 -0.701835 1 C 6.0000 0 12.011 -2.814079 0.126220 -0.455287 2 C 6.0000 0 12.011 -1.301251 -2.019253 0.790262 3 C 6.0000 0 12.011 1.445963 -2.064202 -0.156733 4 C 6.0000 0 12.011 2.790138 0.435242 0.467879 5 C 6.0000 0 12.011 1.196643 2.685134 -0.263934 6 H 1.0000 0 1.008 -2.353828 4.241848 -1.283190 7 H 1.0000 0 1.008 -3.497486 -0.458685 -2.362504 8 H 1.0000 0 1.008 -4.570367 0.510569 0.635967 9 H 1.0000 0 1.008 -1.293821 -1.719477 2.872106 10 H 1.0000 0 1.008 -2.242102 -3.864213 0.465161 11 H 1.0000 0 1.008 1.437466 -2.308040 -2.246260 12 H 1.0000 0 1.008 2.499318 -3.689658 0.643671 13 H 1.0000 0 1.008 3.205568 0.526449 2.533528 14 H 1.0000 0 1.008 4.656501 0.536243 -0.488511 15 H 1.0000 0 1.008 2.151178 4.530064 -0.450320 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507007004113 0.00000000 0.00000000 C 2 1 0 1.537630168800 112.69328458 0.00000000 C 3 2 1 1.537895381971 111.33990021 319.64468010 C 4 3 2 1.537728221881 110.72725482 60.35352263 C 1 2 3 1.348908475361 123.73361480 10.08071334 H 1 2 3 1.103975897639 116.88506342 189.83232999 H 2 1 3 1.115878413697 109.09776474 236.76198024 H 2 1 3 1.112922360875 109.36888780 123.09525149 H 3 2 1 1.113034480656 108.71630131 79.42497962 H 3 2 1 1.109351593556 110.46763292 195.69383679 H 4 3 2 1.113242418871 108.76145158 301.38652518 H 4 3 2 1.109041396457 111.26362672 183.83812859 H 5 4 3 1.116025360513 109.80658624 73.25349897 H 5 4 3 1.111044584217 110.77232359 189.50891585 H 6 1 2 1.103641566128 119.20335383 181.21470273 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.847830519675 0.00000000 0.00000000 C 2 1 0 2.905699914287 112.69328458 0.00000000 C 3 2 1 2.906201094547 111.33990021 319.64468010 C 4 3 2 2.905885207757 110.72725482 60.35352263 C 1 2 3 2.549067598158 123.73361480 10.08071334 H 1 2 3 2.086212104988 116.88506342 189.83232999 H 2 1 3 2.108704600643 109.09776474 236.76198024 H 2 1 3 2.103118470371 109.36888780 123.09525149 H 3 2 1 2.103330346052 108.71630131 79.42497962 H 3 2 1 2.096370698050 110.46763292 195.69383679 H 4 3 2 2.103723292330 108.76145158 301.38652518 H 4 3 2 2.095784510485 111.26362672 183.83812859 H 5 4 3 2.108982289880 109.80658624 73.25349897 H 5 4 3 2.099569986746 110.77232359 189.50891585 H 6 1 2 2.085580309993 119.20335383 181.21470273 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5924 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.290864718598 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.084e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68101 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1488193510567726 0.00e+00 4.24e-04 2.73e-03 1.02e-02 0.700 0.1 2 -234.1490257613240829 -2.06e-04 3.98e-04 2.48e-03 7.87e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1491853770558578 -1.60e-04 3.15e-04 1.87e-03 5.71e-03 0.700 0.1 4 -234.1492988426942929 -1.13e-04 7.85e-04 4.50e-03 4.06e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1495649060129836 -2.66e-04 3.75e-05 1.45e-04 8.27e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1495651054983682 -1.99e-07 3.47e-05 1.21e-04 5.97e-05 0.1 7 -234.1495651455356892 -4.00e-08 1.46e-05 6.98e-05 2.67e-05 0.1 8 -234.1495651598581844 -1.43e-08 1.02e-05 4.54e-05 1.43e-05 0.1 9 -234.1495651659421355 -6.08e-09 4.94e-06 4.69e-05 1.40e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14956516325304 Eh -6371.53359 eV Components: Nuclear Repulsion : 235.29086471859790 Eh 6402.58993 eV Electronic Energy : -469.44042988185095 Eh -12774.12352 eV One Electron Energy: -780.20314084455674 Eh -21230.40680 eV Two Electron Energy: 310.76271096270580 Eh 8456.28327 eV Virial components: Potential Energy : -465.34960646578759 Eh -12662.80656 eV Kinetic Energy : 231.20004130253452 Eh 6291.27297 eV Virial Ratio : 2.01275745386593 DFT components: N(Alpha) : 23.000005869737 electrons N(Beta) : 23.000005869737 electrons N(Total) : 46.000011739474 electrons E(X) : -34.353065189569 Eh E(C) : -1.506853569446 Eh E(XC) : -35.859918759015 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.0840e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6905e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9396e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.2672e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3993e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4107e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013221664 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.162786826885 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000183314 0.000307982 -0.000089765 2 C : -0.000355741 -0.000012631 -0.000054118 3 C : -0.000163102 -0.000266843 0.000102602 4 C : 0.000182334 -0.000271875 -0.000016703 5 C : 0.000349821 0.000025983 0.000066231 6 C : 0.000169562 0.000328085 -0.000028352 7 H : -0.000052406 0.000101259 -0.000030856 8 H : -0.000103903 -0.000005771 -0.000043778 9 H : -0.000110453 0.000007336 0.000008138 10 H : -0.000047309 -0.000072898 0.000054945 11 H : -0.000055120 -0.000098985 0.000017096 12 H : 0.000052121 -0.000079070 -0.000028247 13 H : 0.000061435 -0.000096030 0.000011418 14 H : 0.000100074 0.000014532 0.000045877 15 H : 0.000109087 0.000010740 -0.000004556 16 H : 0.000046915 0.000108186 -0.000009931 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 ... 0.0009330284 RMS gradient ... 0.0001346710 MAX gradient ... 0.0003557412 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000467300 -0.000098843 0.000464394 2 C : -0.000022272 0.000413280 0.000434215 3 C : -0.001658699 -0.001148537 -0.000990797 4 C : 0.001593192 -0.002345474 0.000883427 5 C : 0.002726870 0.000639362 0.000034503 6 C : -0.000347916 0.000027135 -0.000421426 7 H : -0.000246686 -0.000206946 -0.000245140 8 H : -0.000477370 0.000138847 0.000184159 9 H : -0.000084135 0.000310284 0.000001820 10 H : -0.000312060 0.000482491 0.000001935 11 H : -0.000049555 0.000113006 0.000308277 12 H : -0.000400445 0.001123369 -0.000283891 13 H : 0.000311612 0.000323119 -0.000330169 14 H : -0.001159027 0.000043230 0.000277246 15 H : -0.000242853 0.000184714 -0.000110285 16 H : -0.000097954 0.000000964 -0.000208268 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000800915 0.0000339885 0.0000731991 Norm of the Cartesian gradient ... 0.0052156741 RMS gradient ... 0.0007528177 MAX gradient ... 0.0027268698 ------- TIMINGS ------- Total SCF gradient time .... 0.508 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.019 sec ( 3.7%) RI-J Coulomb gradient .... 0.114 sec ( 22.5%) XC gradient .... 0.333 sec ( 65.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.162786827 Eh Current gradient norm .... 0.005215674 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 .... 0.967058934 Lowest eigenvalues of augmented Hessian: -0.000324642 0.002934895 0.006729826 0.025231148 0.029584669 Length of the computed step .... 0.263223445 The final length of the internal step .... 0.263223445 Converting the step to Cartesian space: Initial RMS(Int)= 0.0298041861 Transforming coordinates: Iter 0: RMS(Cart)= 0.0475338451 RMS(Int)= 0.0297767241 done Storing new coordinates .... done The predicted energy change is .... -0.000173568 Previously predicted energy change .... -0.000237978 Actually observed energy change .... -0.000320537 Ratio of predicted to observed change .... 1.346921328 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003205373 0.0000050000 NO RMS gradient 0.0004010780 0.0001000000 NO MAX gradient 0.0021310149 0.0003000000 NO RMS step 0.0298041861 0.0020000000 NO MAX step 0.0696385085 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0018 Max(Angles) 0.60 Max(Dihed) 3.99 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5070 -0.000206 0.0003 1.5073 2. B(C 2,C 1) 1.5376 0.000266 -0.0018 1.5358 3. B(C 3,C 2) 1.5379 0.002131 -0.0012 1.5367 4. B(C 4,C 3) 1.5377 0.001240 -0.0009 1.5368 5. B(C 5,C 4) 1.5095 0.000477 -0.0016 1.5079 6. B(C 5,C 0) 1.3489 -0.000008 -0.0007 1.3482 7. B(H 6,C 0) 1.1040 0.000022 -0.0001 1.1039 8. B(H 7,C 1) 1.1159 -0.000050 0.0006 1.1165 9. B(H 8,C 1) 1.1129 0.000128 -0.0008 1.1121 10. B(H 9,C 2) 1.1130 0.000071 0.0003 1.1133 11. B(H 10,C 2) 1.1094 -0.000126 0.0002 1.1096 12. B(H 11,C 3) 1.1132 0.000152 -0.0000 1.1132 13. B(H 12,C 3) 1.1090 -0.000219 0.0003 1.1093 14. B(H 13,C 4) 1.1160 0.000045 0.0001 1.1161 15. B(H 14,C 4) 1.1110 -0.000157 0.0004 1.1115 16. B(H 15,C 5) 1.1036 -0.000025 0.0002 1.1038 17. A(C 1,C 0,C 5) 123.73 0.000554 -0.15 123.58 18. A(C 1,C 0,H 6) 116.89 -0.000619 0.19 117.08 19. A(C 5,C 0,H 6) 119.38 0.000065 -0.03 119.35 20. A(C 0,C 1,H 8) 109.37 -0.000039 0.41 109.78 21. A(C 0,C 1,C 2) 112.69 -0.000078 -0.11 112.59 22. A(C 2,C 1,H 8) 110.32 0.000282 0.06 110.38 23. A(C 0,C 1,H 7) 109.10 -0.000112 -0.16 108.94 24. A(H 7,C 1,H 8) 104.44 -0.000198 0.23 104.67 25. A(C 2,C 1,H 7) 110.59 0.000133 -0.40 110.19 26. A(C 3,C 2,H 9) 108.75 -0.000041 0.03 108.78 27. A(C 1,C 2,H 9) 108.72 -0.000509 0.13 108.84 28. A(C 1,C 2,C 3) 111.34 0.000103 0.13 111.47 29. A(H 9,C 2,H 10) 106.29 -0.000024 0.24 106.53 30. A(C 3,C 2,H 10) 111.11 0.000434 -0.33 110.78 31. A(C 1,C 2,H 10) 110.47 0.000008 -0.21 110.26 32. A(C 2,C 3,C 4) 110.73 -0.000031 0.33 111.05 33. A(H 11,C 3,H 12) 106.95 0.000296 -0.12 106.82 34. A(C 4,C 3,H 12) 110.64 -0.000187 -0.45 110.19 35. A(C 2,C 3,H 12) 111.26 0.000519 -0.34 110.92 36. A(C 4,C 3,H 11) 108.36 -0.000400 0.40 108.76 37. A(C 2,C 3,H 11) 108.76 -0.000213 0.16 108.92 38. A(H 13,C 4,H 14) 105.60 0.000523 -0.28 105.32 39. A(C 3,C 4,H 14) 110.77 0.000257 -0.28 110.49 40. A(C 5,C 4,H 13) 109.10 -0.000120 -0.09 109.01 41. A(C 3,C 4,H 13) 109.81 0.000008 0.15 109.95 42. A(C 5,C 4,H 14) 109.99 -0.000183 -0.14 109.84 43. A(C 3,C 4,C 5) 111.40 -0.000439 0.60 112.00 44. A(C 4,C 5,H 15) 117.71 -0.000028 -0.27 117.44 45. A(C 0,C 5,H 15) 119.20 -0.000309 0.03 119.23 46. A(C 0,C 5,C 4) 123.09 0.000338 0.25 123.34 47. D(H 7,C 1,C 0,C 5) -113.16 -0.000183 3.97 -109.18 48. D(H 7,C 1,C 0,H 6) 66.59 -0.000231 3.99 70.58 49. D(C 2,C 1,C 0,H 6) -170.17 -0.000196 3.27 -166.90 50. D(H 8,C 1,C 0,C 5) 133.18 0.000133 3.56 136.73 51. D(C 2,C 1,C 0,C 5) 10.08 -0.000148 3.25 13.33 52. D(C 3,C 2,C 1,H 7) 82.05 0.000425 -3.66 78.39 53. D(C 3,C 2,C 1,C 0) -40.36 0.000529 -3.08 -43.43 54. D(H 9,C 2,C 1,H 8) -43.14 0.000111 -3.29 -46.42 55. D(H 9,C 2,C 1,H 7) -158.17 0.000109 -3.37 -161.54 56. D(H 9,C 2,C 1,C 0) 79.42 0.000213 -2.79 76.64 57. D(C 3,C 2,C 1,H 8) -162.92 0.000428 -3.58 -166.49 58. D(C 4,C 3,C 2,H 10) -176.06 -0.000111 -0.11 -176.17 59. D(C 4,C 3,C 2,H 9) -59.41 0.000084 -0.01 -59.42 60. D(H 11,C 3,C 2,C 1) -58.61 0.000131 -0.56 -59.18 61. D(C 4,C 3,C 2,C 1) 60.35 -0.000510 0.34 60.69 62. D(H 11,C 3,C 2,H 10) 64.97 0.000530 -1.01 63.96 63. D(H 11,C 3,C 2,H 9) -178.38 0.000725 -0.91 -179.28 64. D(H 13,C 4,C 3,H 11) -167.54 -0.000561 3.50 -164.04 65. D(H 13,C 4,C 3,C 2) 73.25 -0.000035 2.75 76.00 66. D(C 5,C 4,C 3,H 12) -171.56 -0.000112 2.91 -168.66 67. D(C 5,C 4,C 3,H 11) 71.48 -0.000128 3.10 74.58 68. D(H 13,C 4,C 3,H 12) -50.59 -0.000546 3.31 -47.28 69. D(C 5,C 4,C 3,C 2) -47.72 0.000398 2.35 -45.37 70. D(C 0,C 5,C 4,H 14) 141.03 0.000075 -2.37 138.65 71. D(C 0,C 5,C 4,H 13) -103.58 0.000533 -2.83 -106.41 72. D(C 0,C 5,C 4,C 3) 17.81 0.000179 -2.32 15.48 73. D(H 15,C 5,C 0,H 6) 1.47 0.000075 -0.10 1.37 74. D(H 15,C 5,C 0,C 1) -178.79 0.000024 -0.08 -178.87 75. D(C 4,C 5,C 0,H 6) -178.29 -0.000061 -0.51 -178.79 76. D(H 15,C 5,C 4,C 3) -161.95 0.000045 -2.73 -164.68 77. D(C 4,C 5,C 0,C 1) 1.46 -0.000112 -0.49 0.97 78. D(H 15,C 5,C 4,H 13) 76.66 0.000399 -3.24 73.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.347 %) Internal coordinates : 0.000 s ( 0.489 %) B/P matrices and projection : 0.000 s ( 9.831 %) Hessian update/contruction : 0.000 s ( 4.650 %) Making the step : 0.001 s (11.014 %) Converting the step to Cartesian: 0.000 s ( 1.040 %) Storing new data : 0.000 s ( 0.469 %) Checking convergence : 0.000 s ( 0.714 %) Final printing : 0.004 s (71.426 %) Total time : 0.005 s Time for energy+gradient : 4.322 s Time for complete geometry iter : 4.966 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.700387 1.346752 -0.350436 C -1.486339 0.064015 -0.258413 C -0.692864 -1.057179 0.427077 C 0.758146 -1.096692 -0.075876 C 1.477709 0.227373 0.225846 C 0.627183 1.423042 -0.124637 H -1.257426 2.260240 -0.622062 H -1.790811 -0.250315 -1.285592 H -2.444701 0.244947 0.276026 H -0.688690 -0.877425 1.525763 H -1.191862 -2.035599 0.269598 H 0.756035 -1.262057 -1.176751 H 1.312077 -1.945550 0.374955 H 1.746963 0.276847 1.307900 H 2.444507 0.278578 -0.320136 H 1.130460 2.403022 -0.193262 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.323539 2.544993 -0.662228 1 C 6.0000 0 12.011 -2.808773 0.120971 -0.488330 2 C 6.0000 0 12.011 -1.309323 -1.997778 0.807059 3 C 6.0000 0 12.011 1.432689 -2.072447 -0.143386 4 C 6.0000 0 12.011 2.792465 0.429674 0.426788 5 C 6.0000 0 12.011 1.185203 2.689159 -0.235529 6 H 1.0000 0 1.008 -2.376191 4.271235 -1.175526 7 H 1.0000 0 1.008 -3.384142 -0.473026 -2.429417 8 H 1.0000 0 1.008 -4.619815 0.462883 0.521613 9 H 1.0000 0 1.008 -1.301436 -1.658094 2.883274 10 H 1.0000 0 1.008 -2.252293 -3.846724 0.509467 11 H 1.0000 0 1.008 1.428699 -2.384942 -2.223738 12 H 1.0000 0 1.008 2.479465 -3.676557 0.708562 13 H 1.0000 0 1.008 3.301281 0.523165 2.471574 14 H 1.0000 0 1.008 4.619449 0.526436 -0.604970 15 H 1.0000 0 1.008 2.136261 4.541053 -0.365213 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507184087550 0.00000000 0.00000000 C 2 1 0 1.535113688449 112.29189312 0.00000000 C 3 2 1 1.536214278553 111.14961393 316.65021406 C 4 3 2 1.536865620082 110.84232276 60.59548518 C 1 2 3 1.348793871376 123.44811804 13.31570574 H 1 2 3 1.103872184400 117.14048807 193.06445138 H 2 1 3 1.116513936660 109.00415156 237.52932677 H 2 1 3 1.112123500242 109.89213377 123.38191104 H 3 2 1 1.113300602376 108.94688804 76.63572137 H 3 2 1 1.109551394811 110.37801061 193.24997239 H 4 3 2 1.113227562213 109.01374149 300.80937282 H 4 3 2 1.109345655896 110.99368084 183.43300181 H 5 4 3 1.116148043130 109.96589999 76.02212056 H 5 4 3 1.111493868285 110.51806702 191.88717577 H 6 1 2 1.103793124354 119.24773757 181.10781116 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.848165158874 0.00000000 0.00000000 C 2 1 0 2.900944455602 112.29189312 0.00000000 C 3 2 1 2.903024269485 111.14961393 316.65021406 C 4 3 2 2.904255126594 110.84232276 60.59548518 C 1 2 3 2.548851028012 123.44811804 13.31570574 H 1 2 3 2.086016115368 117.14048807 193.06445138 H 2 1 3 2.109905564993 109.00415156 237.52932677 H 2 1 3 2.101608842556 109.89213377 123.38191104 H 3 2 1 2.103833243220 108.94688804 76.63572137 H 3 2 1 2.096748267704 110.37801061 193.24997239 H 4 3 2 2.103695217315 109.01374149 300.80937282 H 4 3 2 2.096359477499 110.99368084 183.43300181 H 5 4 3 2.109214126427 109.96589999 76.02212056 H 5 4 3 2.100419010591 110.51806702 191.88717577 H 6 1 2 2.085866713534 119.24773757 181.10781116 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5927 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.386881026260 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.088e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68097 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1481859179769458 0.00e+00 6.20e-04 4.25e-03 1.47e-02 0.700 0.1 2 -234.1486195611793732 -4.34e-04 5.88e-04 3.89e-03 1.13e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -234.1489566050437361 -3.37e-04 4.69e-04 2.95e-03 8.23e-03 0.700 0.1 4 -234.1491968369117558 -2.40e-04 1.17e-03 7.09e-03 5.85e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -234.1497600615891201 -5.63e-04 5.66e-05 2.11e-04 1.41e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -234.1497605621426032 -5.01e-07 5.39e-05 2.26e-04 1.03e-04 0.1 7 -234.1497607035062742 -1.41e-07 7.37e-06 6.40e-05 1.26e-05 0.1 8 -234.1497606972433800 6.26e-09 5.34e-06 4.96e-05 3.53e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14976070561795 Eh -6371.53891 eV Components: Nuclear Repulsion : 235.38688102626031 Eh 6405.20267 eV Electronic Energy : -469.53664173187826 Eh -12776.74158 eV One Electron Energy: -780.39389522120973 Eh -21235.59749 eV Two Electron Energy: 310.85725348933147 Eh 8458.85591 eV Virial components: Potential Energy : -465.35742762084840 Eh -12663.01938 eV Kinetic Energy : 231.20766691523042 Eh 6291.48047 eV Virial Ratio : 2.01272489718720 DFT components: N(Alpha) : 22.999999134466 electrons N(Beta) : 22.999999134466 electrons N(Total) : 45.999998268931 electrons E(X) : -34.354922095344 Eh E(C) : -1.507017353836 Eh E(XC) : -35.861939449180 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.2629e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9629e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3437e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4107e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.5266e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4801e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013225560 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.162986266100 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000185010 0.000309288 -0.000084961 2 C : -0.000353672 -0.000014032 -0.000059216 3 C : -0.000164094 -0.000264741 0.000103761 4 C : 0.000180634 -0.000273791 -0.000014963 5 C : 0.000351672 0.000025309 0.000061264 6 C : 0.000168000 0.000329224 -0.000024580 7 H : -0.000052641 0.000101873 -0.000028482 8 H : -0.000102431 -0.000006030 -0.000044903 9 H : -0.000110181 0.000006556 0.000006050 10 H : -0.000047523 -0.000071367 0.000054755 11 H : -0.000055338 -0.000098321 0.000018307 12 H : 0.000052158 -0.000081463 -0.000029176 13 H : 0.000061022 -0.000095671 0.000012930 14 H : 0.000101198 0.000014393 0.000044444 15 H : 0.000109418 0.000010446 -0.000007104 16 H : 0.000046789 0.000108327 -0.000008124 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 ... 0.0009331172 RMS gradient ... 0.0001346839 MAX gradient ... 0.0003536725 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000632909 -0.000198456 0.000421386 2 C : -0.000052438 0.000298363 0.000814096 3 C : -0.001108630 0.000155718 -0.000296227 4 C : 0.000618547 -0.001446164 -0.000166867 5 C : 0.001632943 0.000241821 0.000218343 6 C : -0.000436837 -0.000291746 -0.000525839 7 H : -0.000289147 -0.000143915 0.000033934 8 H : -0.000095385 0.000050869 -0.000208491 9 H : -0.000055213 -0.000144391 -0.000188312 10 H : -0.000089547 0.000359163 0.000239949 11 H : 0.000063892 0.000115990 -0.000104419 12 H : -0.000061397 0.000521062 -0.000388732 13 H : 0.000246316 0.000452813 0.000149004 14 H : -0.000713692 0.000020861 0.000323876 15 H : -0.000303318 0.000013266 -0.000198846 16 H : 0.000010998 -0.000005254 -0.000122856 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000714279 0.0000556444 0.0000634795 Norm of the Cartesian gradient ... 0.0032340384 RMS gradient ... 0.0004667932 MAX gradient ... 0.0016329432 ------- TIMINGS ------- Total SCF gradient time .... 0.429 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.014 sec ( 3.2%) RI-J Coulomb gradient .... 0.092 sec ( 21.4%) XC gradient .... 0.283 sec ( 66.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.162986266 Eh Current gradient norm .... 0.003234038 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 .... 0.996545640 Lowest eigenvalues of augmented Hessian: -0.000053602 0.003004979 0.005591802 0.025061062 0.029562407 Length of the computed step .... 0.083334762 The final length of the internal step .... 0.083334762 Converting the step to Cartesian space: Initial RMS(Int)= 0.0094358037 Transforming coordinates: Iter 0: RMS(Cart)= 0.0136430573 RMS(Int)= 0.7096103152 done Storing new coordinates .... done The predicted energy change is .... -0.000026987 Previously predicted energy change .... -0.000173568 Actually observed energy change .... -0.000199439 Ratio of predicted to observed change .... 1.149058163 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001994392 0.0000050000 NO RMS gradient 0.0002538902 0.0001000000 NO MAX gradient 0.0011501300 0.0003000000 NO RMS step 0.0094358037 0.0020000000 NO MAX step 0.0287541170 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.31 Max(Dihed) 1.65 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) 1.5072 -0.000343 0.0006 1.5077 2. B(C 2,C 1) 1.5351 -0.000403 0.0001 1.5352 3. B(C 3,C 2) 1.5362 0.001150 -0.0021 1.5341 4. B(C 4,C 3) 1.5369 0.000336 -0.0008 1.5360 5. B(C 5,C 4) 1.5086 0.000109 -0.0005 1.5081 6. B(C 5,C 0) 1.3488 -0.000234 0.0002 1.3490 7. B(H 6,C 0) 1.1039 0.000018 -0.0001 1.1038 8. B(H 7,C 1) 1.1165 0.000204 -0.0003 1.1162 9. B(H 8,C 1) 1.1121 -0.000067 -0.0000 1.1121 10. B(H 9,C 2) 1.1133 0.000295 -0.0005 1.1128 11. B(H 10,C 2) 1.1096 -0.000117 0.0004 1.1099 12. B(H 11,C 3) 1.1132 0.000305 -0.0006 1.1127 13. B(H 12,C 3) 1.1093 -0.000162 0.0005 1.1098 14. B(H 13,C 4) 1.1161 0.000143 -0.0002 1.1159 15. B(H 14,C 4) 1.1115 -0.000166 0.0005 1.1120 16. B(H 15,C 5) 1.1038 0.000008 -0.0000 1.1038 17. A(C 1,C 0,C 5) 123.45 0.000315 -0.12 123.33 18. A(C 1,C 0,H 6) 117.14 -0.000489 0.15 117.29 19. A(C 5,C 0,H 6) 119.41 0.000174 -0.03 119.38 20. A(C 0,C 1,H 8) 109.89 0.000255 0.01 109.90 21. A(C 0,C 1,C 2) 112.29 -0.000175 -0.05 112.24 22. A(C 2,C 1,H 8) 110.47 0.000060 -0.02 110.45 23. A(C 0,C 1,H 7) 109.00 -0.000141 0.05 109.05 24. A(H 7,C 1,H 8) 104.65 -0.000127 0.09 104.74 25. A(C 2,C 1,H 7) 110.25 0.000132 -0.06 110.19 26. A(C 3,C 2,H 9) 108.89 0.000002 0.09 108.98 27. A(C 1,C 2,H 9) 108.95 -0.000269 0.20 109.15 28. A(C 1,C 2,C 3) 111.15 0.000253 -0.03 111.12 29. A(H 9,C 2,H 10) 106.51 0.000175 -0.05 106.46 30. A(C 3,C 2,H 10) 110.83 -0.000077 -0.14 110.70 31. A(C 1,C 2,H 10) 110.38 -0.000093 -0.05 110.33 32. A(C 2,C 3,C 4) 110.84 -0.000175 0.13 110.98 33. A(H 11,C 3,H 12) 106.81 0.000447 -0.26 106.55 34. A(C 4,C 3,H 12) 110.22 -0.000620 -0.02 110.20 35. A(C 2,C 3,H 12) 110.99 0.000435 -0.22 110.78 36. A(C 4,C 3,H 11) 108.85 -0.000189 0.27 109.11 37. A(C 2,C 3,H 11) 109.01 0.000120 0.09 109.10 38. A(H 13,C 4,H 14) 105.33 0.000547 -0.31 105.02 39. A(C 3,C 4,H 14) 110.52 -0.000020 -0.11 110.41 40. A(C 5,C 4,H 13) 109.03 -0.000143 0.09 109.13 41. A(C 3,C 4,H 13) 109.97 0.000114 0.12 110.08 42. A(C 5,C 4,H 14) 109.86 -0.000138 -0.04 109.82 43. A(C 3,C 4,C 5) 111.92 -0.000311 0.23 112.14 44. A(C 4,C 5,H 15) 117.46 -0.000110 -0.05 117.41 45. A(C 0,C 5,H 15) 119.25 -0.000142 0.04 119.29 46. A(C 0,C 5,C 4) 123.30 0.000251 0.01 123.31 47. D(H 7,C 1,C 0,C 5) -109.15 0.000020 0.53 -108.62 48. D(H 7,C 1,C 0,H 6) 70.59 0.000010 0.78 71.37 49. D(C 2,C 1,C 0,H 6) -166.94 -0.000039 0.70 -166.23 50. D(H 8,C 1,C 0,C 5) 136.70 0.000111 0.40 137.10 51. D(C 2,C 1,C 0,C 5) 13.32 -0.000029 0.46 13.78 52. D(C 3,C 2,C 1,H 7) 78.41 0.000003 -0.49 77.92 53. D(C 3,C 2,C 1,C 0) -43.35 0.000210 -0.49 -43.84 54. D(H 9,C 2,C 1,H 8) -46.42 -0.000054 -0.24 -46.66 55. D(H 9,C 2,C 1,H 7) -161.60 -0.000011 -0.28 -161.88 56. D(H 9,C 2,C 1,C 0) 76.64 0.000196 -0.28 76.36 57. D(C 3,C 2,C 1,H 8) -166.41 -0.000040 -0.45 -166.86 58. D(C 4,C 3,C 2,H 10) -176.26 -0.000131 -0.41 -176.68 59. D(C 4,C 3,C 2,H 9) -59.43 0.000040 -0.50 -59.92 60. D(H 11,C 3,C 2,C 1) -59.19 0.000129 -0.67 -59.86 61. D(C 4,C 3,C 2,C 1) 60.60 -0.000136 -0.23 60.36 62. D(H 11,C 3,C 2,H 10) 63.95 0.000134 -0.85 63.10 63. D(H 11,C 3,C 2,H 9) -179.21 0.000304 -0.93 -180.15 64. D(H 13,C 4,C 3,H 11) -164.09 -0.000206 1.65 -162.44 65. D(H 13,C 4,C 3,C 2) 76.02 -0.000127 1.30 77.32 66. D(C 5,C 4,C 3,H 12) -168.60 0.000182 1.11 -167.50 67. D(C 5,C 4,C 3,H 11) 74.57 0.000105 1.29 75.86 68. D(H 13,C 4,C 3,H 12) -47.26 -0.000129 1.46 -45.80 69. D(C 5,C 4,C 3,C 2) -45.32 0.000184 0.94 -44.38 70. D(C 0,C 5,C 4,H 14) 138.63 -0.000054 -1.05 137.58 71. D(C 0,C 5,C 4,H 13) -106.41 0.000445 -1.40 -107.81 72. D(C 0,C 5,C 4,C 3) 15.47 0.000287 -1.04 14.43 73. D(H 15,C 5,C 0,H 6) 1.36 0.000044 -0.08 1.29 74. D(H 15,C 5,C 0,C 1) -178.89 0.000033 0.17 -178.72 75. D(C 4,C 5,C 0,H 6) -178.81 -0.000171 0.07 -178.75 76. D(H 15,C 5,C 4,C 3) -164.70 0.000075 -0.90 -165.60 77. D(C 4,C 5,C 0,C 1) 0.93 -0.000183 0.32 1.25 78. D(H 15,C 5,C 4,H 13) 73.42 0.000234 -1.26 72.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.951 %) Internal coordinates : 0.000 s ( 1.327 %) B/P matrices and projection : 0.001 s (31.291 %) Hessian update/contruction : 0.001 s (11.300 %) Making the step : 0.001 s (31.269 %) Converting the step to Cartesian: 0.000 s ( 2.256 %) Storing new data : 0.000 s ( 0.752 %) Checking convergence : 0.000 s ( 0.951 %) Final printing : 0.001 s (19.836 %) Total time : 0.005 s Time for energy+gradient : 4.119 s Time for complete geometry iter : 4.781 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.702395 1.349530 -0.347469 C -1.485642 0.063973 -0.263395 C -0.693881 -1.055061 0.427748 C 0.756150 -1.096896 -0.071642 C 1.477007 0.227865 0.219532 C 0.624905 1.425331 -0.118775 H -1.259545 2.265267 -0.610832 H -1.779865 -0.251537 -1.292862 H -2.448474 0.241285 0.264102 H -0.693208 -0.876291 1.526066 H -1.191762 -2.034238 0.268929 H 0.758112 -1.278511 -1.169373 H 1.307190 -1.942582 0.389752 H 1.766894 0.277638 1.296016 H 2.436761 0.278098 -0.339780 H 1.127753 2.406129 -0.178018 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.327334 2.550243 -0.656621 1 C 6.0000 0 12.011 -2.807456 0.120891 -0.497745 2 C 6.0000 0 12.011 -1.311245 -1.993777 0.808327 3 C 6.0000 0 12.011 1.428917 -2.072834 -0.135384 4 C 6.0000 0 12.011 2.791139 0.430603 0.414856 5 C 6.0000 0 12.011 1.180900 2.693485 -0.224453 6 H 1.0000 0 1.008 -2.380195 4.280735 -1.154304 7 H 1.0000 0 1.008 -3.363458 -0.475335 -2.443156 8 H 1.0000 0 1.008 -4.626946 0.455962 0.499081 9 H 1.0000 0 1.008 -1.309973 -1.655949 2.883848 10 H 1.0000 0 1.008 -2.252104 -3.844153 0.508203 11 H 1.0000 0 1.008 1.432624 -2.416036 -2.209794 12 H 1.0000 0 1.008 2.470232 -3.670948 0.736525 13 H 1.0000 0 1.008 3.338946 0.524660 2.449115 14 H 1.0000 0 1.008 4.604811 0.525528 -0.642092 15 H 1.0000 0 1.008 2.131144 4.546925 -0.336405 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507714296715 0.00000000 0.00000000 C 2 1 0 1.535187686902 112.25310063 0.00000000 C 3 2 1 1.534187344471 111.14836666 316.15327553 C 4 3 2 1.536037136969 110.99777619 60.36344927 C 1 2 3 1.348989316207 123.33945422 13.78175489 H 1 2 3 1.103789196295 117.28854463 193.77577069 H 2 1 3 1.116206190694 109.05756176 237.59709551 H 2 1 3 1.112087976234 109.89352625 123.31972428 H 3 2 1 1.112772435808 109.12082789 76.35399763 H 3 2 1 1.109908396720 110.32197116 192.97366377 H 4 3 2 1.112654252495 109.10251382 300.12749440 H 4 3 2 1.109826292609 110.77677403 183.13479819 H 5 4 3 1.115943125320 110.07408901 77.30611107 H 5 4 3 1.111971994045 110.40580000 192.78263849 H 6 1 2 1.103779988597 119.27978931 181.27926923 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849167108989 0.00000000 0.00000000 C 2 1 0 2.901084292413 112.25310063 0.00000000 C 3 2 1 2.899193919179 111.14836666 316.15327553 C 4 3 2 2.902689520403 110.99777619 60.36344927 C 1 2 3 2.549220365218 123.33945422 13.78175489 H 1 2 3 2.085859290578 117.28854463 193.77577069 H 2 1 3 2.109324009399 109.05756176 237.59709551 H 2 1 3 2.101541711909 109.89352625 123.31972428 H 3 2 1 2.102835153054 109.12082789 76.35399763 H 3 2 1 2.097422903540 110.32197116 192.97366377 H 4 3 2 2.102611818958 109.10251382 300.12749440 H 4 3 2 2.097267749257 110.77677403 183.13479819 H 5 4 3 2.108826887886 110.07408901 77.30611107 H 5 4 3 2.101322537335 110.40580000 192.78263849 H 6 1 2 2.085841890551 119.27978931 181.27926923 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5927 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.393303696440 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.081e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.003 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 ... 68099 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 -234.1496638235739454 0.00e+00 1.89e-04 1.47e-03 4.97e-03 0.700 0.1 2 -234.1497002778637864 -3.65e-05 1.78e-04 1.34e-03 3.84e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -234.1497285500105079 -2.83e-05 4.68e-04 3.37e-03 2.79e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -234.1497956416990007 -6.71e-05 7.02e-05 2.77e-04 1.19e-04 0.1 5 -234.1497957523220350 -1.11e-07 4.16e-05 3.02e-04 1.39e-04 0.1 6 -234.1497958396535921 -8.73e-08 3.35e-05 2.00e-04 1.09e-04 0.1 7 -234.1497958937763144 -5.41e-08 1.67e-05 1.17e-04 3.41e-05 0.1 8 -234.1497959158161564 -2.20e-08 1.28e-05 4.65e-05 1.71e-05 0.1 9 -234.1497959299815363 -1.42e-08 2.83e-06 1.03e-05 4.35e-06 0.1 10 -234.1497959291332620 8.48e-10 1.21e-06 6.24e-06 2.24e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14979592947262 Eh -6371.53987 eV Components: Nuclear Repulsion : 235.39330369644026 Eh 6405.37744 eV Electronic Energy : -469.54309962591287 Eh -12776.91731 eV One Electron Energy: -780.40596674503865 Eh -21235.92597 eV Two Electron Energy: 310.86286711912578 Eh 8459.00866 eV Virial components: Potential Energy : -465.36093489519408 Eh -12663.11482 eV Kinetic Energy : 231.21113896572149 Eh 6291.57495 eV Virial Ratio : 2.01270984164905 DFT components: N(Alpha) : 22.999997560376 electrons N(Beta) : 22.999997560376 electrons N(Total) : 45.999995120752 electrons E(X) : -34.355845817719 Eh E(C) : -1.507077962043 Eh E(XC) : -35.862923779762 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.4827e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.2383e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2114e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7897e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2413e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0575e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013222629 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.163018558109 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000185525 0.000310050 -0.000084181 2 C : -0.000353214 -0.000014209 -0.000060282 3 C : -0.000164571 -0.000264947 0.000103584 4 C : 0.000180401 -0.000274631 -0.000013828 5 C : 0.000352321 0.000025410 0.000059533 6 C : 0.000167561 0.000330090 -0.000023357 7 H : -0.000052598 0.000101949 -0.000027991 8 H : -0.000102179 -0.000006082 -0.000045329 9 H : -0.000110076 0.000006455 0.000005552 10 H : -0.000047711 -0.000071314 0.000055041 11 H : -0.000055199 -0.000098098 0.000018336 12 H : 0.000052279 -0.000082393 -0.000029545 13 H : 0.000060722 -0.000095475 0.000013622 14 H : 0.000101651 0.000014482 0.000044205 15 H : 0.000109478 0.000010428 -0.000007880 16 H : 0.000046658 0.000108286 -0.000007480 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 ... 0.0009340025 RMS gradient ... 0.0001348117 MAX gradient ... 0.0003532143 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000362316 0.000025441 0.000074578 2 C : -0.000099801 0.000010934 0.000458045 3 C : -0.000150494 0.000546802 0.000165074 4 C : -0.000150368 -0.000398478 -0.000522512 5 C : 0.000580830 0.000020702 0.000245042 6 C : -0.000216113 -0.000140228 -0.000239970 7 H : -0.000156657 -0.000069969 0.000080704 8 H : 0.000016480 0.000073124 -0.000093600 9 H : -0.000033160 -0.000178264 -0.000099493 10 H : -0.000030709 0.000017589 0.000003681 11 H : 0.000082831 -0.000057336 -0.000191692 12 H : 0.000091172 0.000105167 0.000007426 13 H : 0.000117311 0.000166291 0.000232186 14 H : -0.000313999 -0.000030269 0.000077618 15 H : -0.000116279 -0.000076233 -0.000118732 16 H : 0.000016641 -0.000015274 -0.000078354 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000672370 0.0000703247 0.0000401644 Norm of the Cartesian gradient ... 0.0014436404 RMS gradient ... 0.0002083715 MAX gradient ... 0.0005808299 ------- TIMINGS ------- Total SCF gradient time .... 0.401 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 4.9%) RI-J Coulomb gradient .... 0.095 sec ( 23.8%) XC gradient .... 0.245 sec ( 61.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.163018558 Eh Current gradient norm .... 0.001443640 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 .... 0.999594728 Lowest eigenvalues of augmented Hessian: -0.000010107 0.002804005 0.005821441 0.022678449 0.029532362 Length of the computed step .... 0.028478729 The final length of the internal step .... 0.028478729 Converting the step to Cartesian space: Initial RMS(Int)= 0.0032245811 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051264278 RMS(Int)= 0.0032234392 done Storing new coordinates .... done The predicted energy change is .... -0.000005057 Previously predicted energy change .... -0.000026987 Actually observed energy change .... -0.000032292 Ratio of predicted to observed change .... 1.196572634 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000322920 0.0000050000 NO RMS gradient 0.0001161360 0.0001000000 NO MAX gradient 0.0003762220 0.0003000000 NO RMS step 0.0032245811 0.0020000000 NO MAX step 0.0108344053 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.15 Max(Dihed) 0.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5077 -0.000064 0.0002 1.5080 2. B(C 2,C 1) 1.5352 -0.000281 0.0002 1.5354 3. B(C 3,C 2) 1.5342 0.000127 -0.0006 1.5336 4. B(C 4,C 3) 1.5360 -0.000072 -0.0001 1.5359 5. B(C 5,C 4) 1.5081 0.000066 -0.0001 1.5080 6. B(C 5,C 0) 1.3490 -0.000112 0.0001 1.3491 7. B(H 6,C 0) 1.1038 0.000002 -0.0000 1.1038 8. B(H 7,C 1) 1.1162 0.000062 -0.0001 1.1161 9. B(H 8,C 1) 1.1121 -0.000048 0.0001 1.1122 10. B(H 9,C 2) 1.1128 0.000007 -0.0000 1.1127 11. B(H 10,C 2) 1.1099 0.000041 -0.0000 1.1099 12. B(H 11,C 3) 1.1127 -0.000026 0.0000 1.1127 13. B(H 12,C 3) 1.1098 0.000029 0.0000 1.1099 14. B(H 13,C 4) 1.1159 -0.000007 0.0000 1.1160 15. B(H 14,C 4) 1.1120 -0.000045 0.0002 1.1121 16. B(H 15,C 5) 1.1038 -0.000002 -0.0000 1.1038 17. A(C 1,C 0,C 5) 123.34 0.000043 -0.03 123.31 18. A(C 1,C 0,H 6) 117.29 -0.000192 0.07 117.36 19. A(C 5,C 0,H 6) 119.37 0.000149 -0.04 119.33 20. A(C 0,C 1,H 8) 109.89 0.000216 -0.07 109.82 21. A(C 0,C 1,C 2) 112.25 -0.000091 -0.01 112.24 22. A(C 2,C 1,H 8) 110.44 -0.000031 -0.00 110.44 23. A(C 0,C 1,H 7) 109.06 -0.000118 0.06 109.12 24. A(H 7,C 1,H 8) 104.73 -0.000055 0.04 104.77 25. A(C 2,C 1,H 7) 110.19 0.000082 -0.01 110.18 26. A(C 3,C 2,H 9) 108.97 0.000005 0.00 108.97 27. A(C 1,C 2,H 9) 109.12 -0.000050 0.02 109.14 28. A(C 1,C 2,C 3) 111.15 0.000187 -0.05 111.10 29. A(H 9,C 2,H 10) 106.45 0.000154 -0.04 106.41 30. A(C 3,C 2,H 10) 110.69 -0.000283 0.06 110.75 31. A(C 1,C 2,H 10) 110.32 -0.000013 0.01 110.34 32. A(C 2,C 3,C 4) 111.00 -0.000080 0.03 111.03 33. A(H 11,C 3,H 12) 106.55 0.000249 -0.12 106.43 34. A(C 4,C 3,H 12) 110.20 -0.000376 0.09 110.30 35. A(C 2,C 3,H 12) 110.78 0.000129 -0.01 110.77 36. A(C 4,C 3,H 11) 109.08 -0.000079 0.04 109.13 37. A(C 2,C 3,H 11) 109.10 0.000174 -0.05 109.05 38. A(H 13,C 4,H 14) 105.01 0.000258 -0.15 104.86 39. A(C 3,C 4,H 14) 110.41 -0.000124 0.01 110.41 40. A(C 5,C 4,H 13) 109.13 -0.000074 0.04 109.17 41. A(C 3,C 4,H 13) 110.07 0.000045 0.05 110.12 42. A(C 5,C 4,H 14) 109.81 0.000015 -0.03 109.78 43. A(C 3,C 4,C 5) 112.16 -0.000096 0.07 112.22 44. A(C 4,C 5,H 15) 117.40 -0.000040 -0.01 117.39 45. A(C 0,C 5,H 15) 119.28 -0.000031 0.01 119.29 46. A(C 0,C 5,C 4) 123.32 0.000071 -0.00 123.32 47. D(H 7,C 1,C 0,C 5) -108.62 0.000004 0.13 -108.49 48. D(H 7,C 1,C 0,H 6) 71.37 0.000028 0.21 71.59 49. D(C 2,C 1,C 0,H 6) -166.22 -0.000012 0.24 -165.98 50. D(H 8,C 1,C 0,C 5) 137.10 0.000018 0.09 137.19 51. D(C 2,C 1,C 0,C 5) 13.78 -0.000035 0.16 13.94 52. D(C 3,C 2,C 1,H 7) 77.91 -0.000089 -0.24 77.67 53. D(C 3,C 2,C 1,C 0) -43.85 0.000066 -0.31 -44.16 54. D(H 9,C 2,C 1,H 8) -46.66 -0.000035 -0.23 -46.89 55. D(H 9,C 2,C 1,H 7) -161.89 0.000002 -0.27 -162.16 56. D(H 9,C 2,C 1,C 0) 76.35 0.000157 -0.34 76.02 57. D(C 3,C 2,C 1,H 8) -166.86 -0.000126 -0.20 -167.06 58. D(C 4,C 3,C 2,H 10) -176.67 -0.000077 0.11 -176.56 59. D(C 4,C 3,C 2,H 9) -59.93 -0.000050 0.09 -59.84 60. D(H 11,C 3,C 2,C 1) -59.87 0.000044 0.04 -59.83 61. D(C 4,C 3,C 2,C 1) 60.36 0.000008 0.07 60.43 62. D(H 11,C 3,C 2,H 10) 63.09 -0.000042 0.08 63.17 63. D(H 11,C 3,C 2,H 9) 179.84 -0.000014 0.06 179.90 64. D(H 13,C 4,C 3,H 11) -162.45 -0.000005 0.41 -162.04 65. D(H 13,C 4,C 3,C 2) 77.31 -0.000120 0.43 77.74 66. D(C 5,C 4,C 3,H 12) -167.50 0.000162 0.20 -167.30 67. D(C 5,C 4,C 3,H 11) 75.85 0.000123 0.28 76.12 68. D(H 13,C 4,C 3,H 12) -45.80 0.000034 0.34 -45.46 69. D(C 5,C 4,C 3,C 2) -44.40 0.000008 0.30 -44.10 70. D(C 0,C 5,C 4,H 14) 137.58 -0.000034 -0.45 137.12 71. D(C 0,C 5,C 4,H 13) -107.82 0.000242 -0.62 -108.44 72. D(C 0,C 5,C 4,C 3) 14.42 0.000182 -0.48 13.94 73. D(H 15,C 5,C 0,H 6) 1.29 -0.000008 0.02 1.31 74. D(H 15,C 5,C 0,C 1) -178.72 0.000016 0.11 -178.61 75. D(C 4,C 5,C 0,H 6) -178.74 -0.000141 0.17 -178.57 76. D(H 15,C 5,C 4,C 3) -165.60 0.000052 -0.34 -165.94 77. D(C 4,C 5,C 0,C 1) 1.25 -0.000117 0.25 1.51 78. D(H 15,C 5,C 4,H 13) 72.16 0.000111 -0.48 71.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.733 %) Internal coordinates : 0.000 s ( 0.984 %) B/P matrices and projection : 0.001 s (23.807 %) Hessian update/contruction : 0.000 s ( 8.124 %) Making the step : 0.001 s (24.372 %) Converting the step to Cartesian: 0.000 s ( 1.570 %) Storing new data : 0.000 s ( 0.733 %) Checking convergence : 0.000 s ( 0.754 %) Final printing : 0.002 s (38.924 %) Total time : 0.005 s Time for energy+gradient : 4.311 s Time for complete geometry iter : 4.968 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.703007 1.349835 -0.346977 C -1.484987 0.063045 -0.266269 C -0.694074 -1.054364 0.428839 C 0.755264 -1.097123 -0.070568 C 1.476783 0.227754 0.217943 C 0.623884 1.426024 -0.115138 H -1.259762 2.266190 -0.608904 H -1.775047 -0.253748 -1.296373 H -2.449656 0.240119 0.258087 H -0.693195 -0.872163 1.526543 H -1.192534 -2.033857 0.273933 H 0.756138 -1.281141 -1.167912 H 1.305605 -1.943645 0.390185 H 1.774285 0.276877 1.292387 H 2.434138 0.278845 -0.345709 H 1.126167 2.407353 -0.170068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328492 2.550818 -0.655692 1 C 6.0000 0 12.011 -2.806220 0.119137 -0.503176 2 C 6.0000 0 12.011 -1.311610 -1.992459 0.810388 3 C 6.0000 0 12.011 1.427241 -2.073262 -0.133354 4 C 6.0000 0 12.011 2.790715 0.430393 0.411853 5 C 6.0000 0 12.011 1.178970 2.694794 -0.217579 6 H 1.0000 0 1.008 -2.380606 4.282479 -1.150662 7 H 1.0000 0 1.008 -3.354353 -0.479515 -2.449790 8 H 1.0000 0 1.008 -4.629180 0.453759 0.487715 9 H 1.0000 0 1.008 -1.309948 -1.648150 2.884749 10 H 1.0000 0 1.008 -2.253563 -3.843433 0.517659 11 H 1.0000 0 1.008 1.428894 -2.421005 -2.207034 12 H 1.0000 0 1.008 2.467236 -3.672957 0.737343 13 H 1.0000 0 1.008 3.352913 0.523222 2.442258 14 H 1.0000 0 1.008 4.599854 0.526940 -0.653295 15 H 1.0000 0 1.008 2.128147 4.549238 -0.321382 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507924019195 0.00000000 0.00000000 C 2 1 0 1.535356866408 112.21912023 0.00000000 C 3 2 1 1.533563010436 111.08179076 315.84774788 C 4 3 2 1.535945406804 111.02256012 60.43196960 C 1 2 3 1.349146424594 123.29976915 13.94361412 H 1 2 3 1.103761314049 117.36023272 194.01802397 H 2 1 3 1.116067640317 109.12304577 237.57067613 H 2 1 3 1.112156064693 109.82667484 123.25072617 H 3 2 1 1.112723484181 109.13896696 76.01743597 H 3 2 1 1.109893876960 110.34919560 192.61340929 H 4 3 2 1.112666581082 109.05773841 300.16640493 H 4 3 2 1.109850636334 110.77559920 183.34729446 H 5 4 3 1.115952914607 110.12412004 77.73140403 H 5 4 3 1.112134223804 110.41416115 193.06020885 H 6 1 2 1.103772058834 119.28862308 181.38446034 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849563427041 0.00000000 0.00000000 C 2 1 0 2.901403995346 112.21912023 0.00000000 C 3 2 1 2.898014098836 111.08179076 315.84774788 C 4 3 2 2.902516175514 111.02256012 60.43196960 C 1 2 3 2.549517257042 123.29976915 13.94361412 H 1 2 3 2.085806600770 117.36023272 194.01802397 H 2 1 3 2.109062187131 109.12304577 237.57067613 H 2 1 3 2.101670380449 109.82667484 123.25072617 H 3 2 1 2.102742647885 109.13896696 76.01743597 H 3 2 1 2.097395465170 110.34919560 192.61340929 H 4 3 2 2.102635116611 109.05773841 300.16640493 H 4 3 2 2.097313752230 110.77559920 183.34729446 H 5 4 3 2.108845386958 110.12412004 77.73140403 H 5 4 3 2.101629107151 110.41416115 193.06020885 H 6 1 2 2.085826905471 119.28862308 181.38446034 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5927 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.399454649857 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.079e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68099 Total number of batches ... 1072 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -234.1497813639028607 0.00e+00 2.54e-04 1.80e-03 1.88e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -234.1498006285385998 -1.93e-05 1.27e-04 5.41e-04 1.88e-04 0.1 3 -234.1498023585797057 -1.73e-06 3.24e-05 2.79e-04 6.02e-05 0.1 4 -234.1498022349464065 1.24e-07 2.22e-05 2.15e-04 1.54e-04 0.1 5 -234.1498023910732229 -1.56e-07 1.02e-05 6.36e-05 1.48e-05 0.1 6 -234.1498023811143128 9.96e-09 6.35e-06 4.37e-05 1.53e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14980239371167 Eh -6371.54005 eV Components: Nuclear Repulsion : 235.39945464985706 Eh 6405.54481 eV Electronic Energy : -469.54925704356873 Eh -12777.08486 eV One Electron Energy: -780.41806356988843 Eh -21236.25514 eV Two Electron Energy: 310.86880652631970 Eh 8459.17028 eV Virial components: Potential Energy : -465.36088861401004 Eh -12663.11356 eV Kinetic Energy : 231.21108622029834 Eh 6291.57351 eV Virial Ratio : 2.01271010063338 DFT components: N(Alpha) : 22.999998912121 electrons N(Beta) : 22.999998912121 electrons N(Total) : 45.999997824241 electrons E(X) : -34.355835153103 Eh E(C) : -1.507085988685 Eh E(XC) : -35.862921141788 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.9589e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3662e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3491e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7686e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0967e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013222908 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.163025302143 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000185661 0.000310050 -0.000084011 2 C : -0.000352820 -0.000014458 -0.000060870 3 C : -0.000164650 -0.000264769 0.000103761 4 C : 0.000180118 -0.000274742 -0.000013756 5 C : 0.000352434 0.000025421 0.000059038 6 C : 0.000167351 0.000330268 -0.000022604 7 H : -0.000052594 0.000102009 -0.000027912 8 H : -0.000102062 -0.000006198 -0.000045564 9 H : -0.000110045 0.000006418 0.000005268 10 H : -0.000047656 -0.000071129 0.000054971 11 H : -0.000055212 -0.000098076 0.000018552 12 H : 0.000052136 -0.000082495 -0.000029510 13 H : 0.000060680 -0.000095565 0.000013718 14 H : 0.000101819 0.000014473 0.000044166 15 H : 0.000109556 0.000010462 -0.000008105 16 H : 0.000046605 0.000108332 -0.000007141 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 ... 0.0009339006 RMS gradient ... 0.0001347969 MAX gradient ... 0.0003528202 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000115860 0.000104585 0.000012755 2 C : -0.000027476 -0.000122236 0.000179547 3 C : 0.000113654 0.000371758 0.000116581 4 C : -0.000281473 -0.000114015 -0.000243437 5 C : 0.000220985 -0.000017549 0.000070157 6 C : -0.000066639 0.000006981 -0.000046425 7 H : -0.000069112 -0.000032783 0.000042727 8 H : 0.000030466 0.000083878 -0.000038913 9 H : -0.000036532 -0.000111925 -0.000047904 10 H : 0.000014006 -0.000054795 -0.000034587 11 H : 0.000049925 -0.000051223 -0.000078083 12 H : 0.000082966 -0.000007556 0.000056997 13 H : 0.000011133 0.000022131 0.000096568 14 H : -0.000135886 -0.000022643 0.000005492 15 H : -0.000024090 -0.000049162 -0.000028313 16 H : 0.000002214 -0.000005445 -0.000063162 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000711055 0.0000693760 0.0000378616 Norm of the Cartesian gradient ... 0.0007384074 RMS gradient ... 0.0001065799 MAX gradient ... 0.0003717580 ------- TIMINGS ------- Total SCF gradient time .... 0.466 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 4.1%) RI-J Coulomb gradient .... 0.116 sec ( 24.9%) XC gradient .... 0.289 sec ( 62.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.163025302 Eh Current gradient norm .... 0.000738407 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 .... 0.999914646 Lowest eigenvalues of augmented Hessian: -0.000003576 0.003075143 0.005751632 0.016402830 0.029756649 Length of the computed step .... 0.013066358 The final length of the internal step .... 0.013066358 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014794737 Transforming coordinates: Iter 0: RMS(Cart)= 0.0018957545 RMS(Int)= 0.7112105625 done Storing new coordinates .... done The predicted energy change is .... -0.000001788 Previously predicted energy change .... -0.000005057 Actually observed energy change .... -0.000006744 Ratio of predicted to observed change .... 1.333498403 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000067440 0.0000050000 NO RMS gradient 0.0000579427 0.0001000000 YES MAX gradient 0.0001686459 0.0003000000 YES RMS step 0.0014794737 0.0020000000 YES MAX step 0.0051821813 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.08 Max(Dihed) 0.30 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) 1.5079 0.000046 -0.0000 1.5079 2. B(C 2,C 1) 1.5354 -0.000134 0.0003 1.5357 3. B(C 3,C 2) 1.5336 -0.000169 0.0000 1.5336 4. B(C 4,C 3) 1.5359 -0.000030 -0.0000 1.5359 5. B(C 5,C 4) 1.5081 0.000092 -0.0002 1.5079 6. B(C 5,C 0) 1.3491 -0.000008 0.0001 1.3492 7. B(H 6,C 0) 1.1038 -0.000002 -0.0000 1.1038 8. B(H 7,C 1) 1.1161 0.000005 -0.0001 1.1160 9. B(H 8,C 1) 1.1122 -0.000010 0.0000 1.1122 10. B(H 9,C 2) 1.1127 -0.000042 0.0001 1.1128 11. B(H 10,C 2) 1.1099 0.000033 -0.0001 1.1098 12. B(H 11,C 3) 1.1127 -0.000057 0.0001 1.1128 13. B(H 12,C 3) 1.1099 0.000030 -0.0000 1.1098 14. B(H 13,C 4) 1.1160 -0.000031 0.0001 1.1160 15. B(H 14,C 4) 1.1121 -0.000009 0.0001 1.1122 16. B(H 15,C 5) 1.1038 -0.000001 -0.0000 1.1038 17. A(C 1,C 0,C 5) 123.30 -0.000033 -0.00 123.29 18. A(C 1,C 0,H 6) 117.36 -0.000059 0.03 117.39 19. A(C 5,C 0,H 6) 119.34 0.000092 -0.03 119.31 20. A(C 0,C 1,H 8) 109.83 0.000102 -0.08 109.75 21. A(C 0,C 1,C 2) 112.22 -0.000014 -0.00 112.22 22. A(C 2,C 1,H 8) 110.44 -0.000038 -0.01 110.43 23. A(C 0,C 1,H 7) 109.12 -0.000087 0.08 109.20 24. A(H 7,C 1,H 8) 104.77 -0.000023 0.02 104.79 25. A(C 2,C 1,H 7) 110.19 0.000058 -0.00 110.19 26. A(C 3,C 2,H 9) 108.97 -0.000002 -0.01 108.96 27. A(C 1,C 2,H 9) 109.14 0.000011 -0.01 109.13 28. A(C 1,C 2,C 3) 111.08 0.000102 -0.04 111.04 29. A(H 9,C 2,H 10) 106.41 0.000047 -0.02 106.40 30. A(C 3,C 2,H 10) 110.76 -0.000164 0.06 110.82 31. A(C 1,C 2,H 10) 110.35 0.000005 0.02 110.37 32. A(C 2,C 3,C 4) 111.02 -0.000026 0.01 111.03 33. A(H 11,C 3,H 12) 106.43 0.000063 -0.05 106.39 34. A(C 4,C 3,H 12) 110.30 -0.000092 0.08 110.38 35. A(C 2,C 3,H 12) 110.78 -0.000006 0.03 110.80 36. A(C 4,C 3,H 11) 109.12 -0.000036 -0.00 109.12 37. A(C 2,C 3,H 11) 109.06 0.000102 -0.06 108.99 38. A(H 13,C 4,H 14) 104.86 0.000077 -0.08 104.78 39. A(C 3,C 4,H 14) 110.41 -0.000068 -0.00 110.41 40. A(C 5,C 4,H 13) 109.17 -0.000043 0.05 109.23 41. A(C 3,C 4,H 13) 110.12 -0.000003 0.04 110.16 42. A(C 5,C 4,H 14) 109.78 0.000050 -0.03 109.75 43. A(C 3,C 4,C 5) 112.22 -0.000007 0.01 112.24 44. A(C 4,C 5,H 15) 117.39 0.000018 -0.00 117.39 45. A(C 0,C 5,H 15) 119.29 -0.000001 0.01 119.29 46. A(C 0,C 5,C 4) 123.32 -0.000017 -0.00 123.32 47. D(H 7,C 1,C 0,C 5) -108.49 -0.000014 -0.16 -108.65 48. D(H 7,C 1,C 0,H 6) 71.59 -0.000006 -0.06 71.53 49. D(C 2,C 1,C 0,H 6) -165.98 -0.000003 -0.01 -165.99 50. D(H 8,C 1,C 0,C 5) 137.19 0.000005 -0.19 137.01 51. D(C 2,C 1,C 0,C 5) 13.94 -0.000011 -0.11 13.83 52. D(C 3,C 2,C 1,H 7) 77.67 -0.000088 0.09 77.76 53. D(C 3,C 2,C 1,C 0) -44.15 -0.000008 -0.01 -44.16 54. D(H 9,C 2,C 1,H 8) -46.89 -0.000034 0.05 -46.84 55. D(H 9,C 2,C 1,H 7) -162.16 -0.000019 0.03 -162.13 56. D(H 9,C 2,C 1,C 0) 76.02 0.000061 -0.06 75.95 57. D(C 3,C 2,C 1,H 8) -167.06 -0.000103 0.11 -166.95 58. D(C 4,C 3,C 2,H 10) -176.57 -0.000019 0.06 -176.51 59. D(C 4,C 3,C 2,H 9) -59.84 -0.000057 0.07 -59.77 60. D(H 11,C 3,C 2,C 1) -59.83 0.000014 0.06 -59.77 61. D(C 4,C 3,C 2,C 1) 60.43 0.000019 0.02 60.45 62. D(H 11,C 3,C 2,H 10) 63.17 -0.000024 0.11 63.27 63. D(H 11,C 3,C 2,H 9) 179.90 -0.000062 0.11 180.01 64. D(H 13,C 4,C 3,H 11) -162.04 0.000016 0.09 -161.95 65. D(H 13,C 4,C 3,C 2) 77.73 -0.000070 0.17 77.90 66. D(C 5,C 4,C 3,H 12) -167.30 0.000082 -0.03 -167.33 67. D(C 5,C 4,C 3,H 11) 76.12 0.000079 -0.01 76.10 68. D(H 13,C 4,C 3,H 12) -45.46 0.000020 0.08 -45.38 69. D(C 5,C 4,C 3,C 2) -44.11 -0.000008 0.07 -44.05 70. D(C 0,C 5,C 4,H 14) 137.12 0.000008 -0.22 136.91 71. D(C 0,C 5,C 4,H 13) -108.44 0.000104 -0.30 -108.74 72. D(C 0,C 5,C 4,C 3) 13.94 0.000065 -0.20 13.73 73. D(H 15,C 5,C 0,H 6) 1.31 -0.000023 0.04 1.35 74. D(H 15,C 5,C 0,C 1) -178.62 -0.000014 0.14 -178.48 75. D(C 4,C 5,C 0,H 6) -178.57 -0.000067 0.13 -178.44 76. D(H 15,C 5,C 4,C 3) -165.94 0.000021 -0.11 -166.05 77. D(C 4,C 5,C 0,C 1) 1.51 -0.000059 0.23 1.74 78. D(H 15,C 5,C 4,H 13) 71.68 0.000060 -0.21 71.47 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.797 %) Internal coordinates : 0.000 s ( 1.537 %) B/P matrices and projection : 0.002 s (36.841 %) Hessian update/contruction : 0.000 s ( 5.935 %) Making the step : 0.000 s ( 9.624 %) Converting the step to Cartesian: 0.000 s ( 0.851 %) Storing new data : 0.000 s ( 0.568 %) Checking convergence : 0.000 s ( 0.615 %) Final printing : 0.002 s (42.185 %) Total time : 0.004 s Time for energy+gradient : 4.126 s Time for complete geometry iter : 4.711 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.702913 1.349430 -0.348204 C -1.484843 0.062662 -0.267328 C -0.694178 -1.054631 0.429006 C 0.755281 -1.097051 -0.070171 C 1.476605 0.227925 0.218220 C 0.623506 1.426160 -0.113517 H -1.259002 2.265914 -0.611070 H -1.775705 -0.255340 -1.296754 H -2.448899 0.241128 0.257784 H -0.693207 -0.871032 1.526540 H -1.192989 -2.034107 0.275635 H 0.755101 -1.280469 -1.167729 H 1.305539 -1.944540 0.388797 H 1.776996 0.276503 1.291951 H 2.433301 0.279667 -0.346641 H 1.125409 2.407782 -0.166520 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328314 2.550054 -0.658010 1 C 6.0000 0 12.011 -2.805947 0.118413 -0.505176 2 C 6.0000 0 12.011 -1.311806 -1.992963 0.810704 3 C 6.0000 0 12.011 1.427274 -2.073126 -0.132604 4 C 6.0000 0 12.011 2.790380 0.430715 0.412376 5 C 6.0000 0 12.011 1.178255 2.695053 -0.214517 6 H 1.0000 0 1.008 -2.379169 4.281958 -1.154754 7 H 1.0000 0 1.008 -3.355597 -0.482523 -2.450510 8 H 1.0000 0 1.008 -4.627749 0.455666 0.487142 9 H 1.0000 0 1.008 -1.309972 -1.646012 2.884743 10 H 1.0000 0 1.008 -2.254423 -3.843905 0.520874 11 H 1.0000 0 1.008 1.426934 -2.419736 -2.206687 12 H 1.0000 0 1.008 2.467111 -3.674649 0.734721 13 H 1.0000 0 1.008 3.358035 0.522515 2.441434 14 H 1.0000 0 1.008 4.598272 0.528493 -0.655057 15 H 1.0000 0 1.008 2.126715 4.550048 -0.314677 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507889008007 0.00000000 0.00000000 C 2 1 0 1.535699877710 112.22182805 0.00000000 C 3 2 1 1.533592896943 111.04776782 315.83866388 C 4 3 2 1.535916550253 111.03233257 60.45202863 C 1 2 3 1.349204479187 123.29863650 13.83708484 H 1 2 3 1.103755151834 117.39269730 194.00885479 H 2 1 3 1.115995005722 109.19844133 237.51813078 H 2 1 3 1.112203642314 109.74765032 123.17164975 H 3 2 1 1.112785136016 109.12482925 75.95537854 H 3 2 1 1.109824196123 110.36699350 192.53590389 H 4 3 2 1.112777641282 108.99283442 300.22809790 H 4 3 2 1.109808377848 110.80110632 183.49025575 H 5 4 3 1.116016837733 110.15798507 77.90134411 H 5 4 3 1.112209928391 110.41043901 193.14832890 H 6 1 2 1.103765145711 119.29226403 181.52184513 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849497265484 0.00000000 0.00000000 C 2 1 0 2.902052192769 112.22182805 0.00000000 C 3 2 1 2.898070576150 111.04776782 315.83866388 C 4 3 2 2.902461644536 111.03233257 60.45202863 C 1 2 3 2.549626964324 123.29863650 13.83708484 H 1 2 3 2.085794955871 117.39269730 194.00885479 H 2 1 3 2.108924927639 109.19844133 237.51813078 H 2 1 3 2.101760289124 109.74765032 123.17164975 H 3 2 1 2.102859152968 109.12482925 75.95537854 H 3 2 1 2.097263787471 110.36699350 192.53590389 H 4 3 2 2.102844989974 108.99283442 300.22809790 H 4 3 2 2.097233895265 110.80110632 183.49025575 H 5 4 3 2.108966184160 110.15798507 77.90134411 H 5 4 3 2.101772168087 110.41043901 193.14832890 H 6 1 2 2.085813841561 119.29226403 181.52184513 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5925 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.396288621987 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.076e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68099 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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: 8.7 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -234.1498002195239110 0.00e+00 1.42e-04 8.21e-04 1.26e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -234.1498042739231096 -4.05e-06 6.23e-05 3.38e-04 1.22e-04 0.1 3 -234.1498046708333618 -3.97e-07 1.49e-05 9.39e-05 2.16e-05 0.1 4 -234.1498046522712571 1.86e-08 9.53e-06 8.17e-05 5.64e-05 0.1 5 -234.1498046778838216 -2.56e-08 6.14e-06 3.84e-05 1.22e-05 0.1 6 -234.1498046741546091 3.73e-09 3.60e-06 2.84e-05 1.31e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14980467984060 Eh -6371.54011 eV Components: Nuclear Repulsion : 235.39628862198663 Eh 6405.45866 eV Electronic Energy : -469.54609330182723 Eh -12776.99877 eV One Electron Energy: -780.41163182355365 Eh -21236.08012 eV Two Electron Energy: 310.86553852172642 Eh 8459.08135 eV Virial components: Potential Energy : -465.36021915104277 Eh -12663.09534 eV Kinetic Energy : 231.21041447120217 Eh 6291.55523 eV Virial Ratio : 2.01271305280673 DFT components: N(Alpha) : 22.999999888256 electrons N(Beta) : 22.999999888256 electrons N(Total) : 45.999999776512 electrons E(X) : -34.355668487241 Eh E(C) : -1.507078342663 Eh E(XC) : -35.862746829904 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.7292e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8360e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5998e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.9252e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3095e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8244e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.013222747 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.163027426606 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000185642 0.000309950 -0.000084218 2 C : -0.000352717 -0.000014537 -0.000060974 3 C : -0.000164721 -0.000264758 0.000103808 4 C : 0.000180086 -0.000274685 -0.000013813 5 C : 0.000352447 0.000025490 0.000058987 6 C : 0.000167300 0.000330290 -0.000022304 7 H : -0.000052569 0.000102010 -0.000028010 8 H : -0.000102080 -0.000006279 -0.000045662 9 H : -0.000110020 0.000006446 0.000005197 10 H : -0.000047631 -0.000071098 0.000054922 11 H : -0.000055223 -0.000098096 0.000018627 12 H : 0.000052052 -0.000082422 -0.000029412 13 H : 0.000060697 -0.000095633 0.000013706 14 H : 0.000101887 0.000014479 0.000044242 15 H : 0.000109561 0.000010497 -0.000008109 16 H : 0.000046574 0.000108348 -0.000006988 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 ... 0.0009338467 RMS gradient ... 0.0001347892 MAX gradient ... 0.0003527167 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000020613 0.000084217 -0.000033166 2 C : -0.000008113 -0.000047873 0.000006971 3 C : 0.000095583 0.000085002 0.000006883 4 C : -0.000122689 -0.000007707 0.000020856 5 C : -0.000003292 0.000074684 -0.000052532 6 C : 0.000009082 0.000027336 0.000046791 7 H : -0.000006062 -0.000005577 0.000010073 8 H : 0.000022201 0.000044692 -0.000000713 9 H : -0.000009093 -0.000043483 0.000004954 10 H : 0.000037031 -0.000050171 -0.000014279 11 H : 0.000020168 -0.000022059 -0.000002478 12 H : 0.000029003 -0.000041949 0.000026596 13 H : -0.000037306 -0.000041712 -0.000006409 14 H : -0.000015299 -0.000024573 -0.000005828 15 H : 0.000014743 -0.000029675 0.000020797 16 H : -0.000005345 -0.000001153 -0.000028516 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000740416 0.0000657500 0.0000398681 Norm of the Cartesian gradient ... 0.0002715196 RMS gradient ... 0.0000391905 MAX gradient ... 0.0001226894 ------- TIMINGS ------- Total SCF gradient time .... 0.507 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 3.7%) RI-J Coulomb gradient .... 0.113 sec ( 22.2%) XC gradient .... 0.343 sec ( 67.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 16 Number of internal coordinates .... 78 Current Energy .... -234.163027427 Eh Current gradient norm .... 0.000271520 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 .... 0.999990312 Lowest eigenvalues of augmented Hessian: -0.000000470 0.003080278 0.005956774 0.013687298 0.029665096 Length of the computed step .... 0.004401947 The final length of the internal step .... 0.004401947 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004984223 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007320778 RMS(Int)= 0.0004981445 done Storing new coordinates .... done The predicted energy change is .... -0.000000235 Previously predicted energy change .... -0.000001788 Actually observed energy change .... -0.000002124 Ratio of predicted to observed change .... 1.188059110 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000021245 0.0000050000 YES RMS gradient 0.0000304606 0.0001000000 YES MAX gradient 0.0001543065 0.0003000000 YES RMS step 0.0004984223 0.0020000000 YES MAX step 0.0016766328 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.03 Max(Dihed) 0.10 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5079 0.000054 -0.0001 1.5078 2. B(C 2,C 1) 1.5357 0.000013 0.0000 1.5357 3. B(C 3,C 2) 1.5336 -0.000154 0.0002 1.5338 4. B(C 4,C 3) 1.5359 0.000036 -0.0000 1.5359 5. B(C 5,C 4) 1.5078 0.000044 -0.0001 1.5078 6. B(C 5,C 0) 1.3492 0.000027 -0.0000 1.3492 7. B(H 6,C 0) 1.1038 -0.000004 0.0000 1.1038 8. B(H 7,C 1) 1.1160 -0.000017 0.0000 1.1160 9. B(H 8,C 1) 1.1122 0.000002 0.0000 1.1122 10. B(H 9,C 2) 1.1128 -0.000022 0.0000 1.1128 11. B(H 10,C 2) 1.1098 0.000010 -0.0000 1.1098 12. B(H 11,C 3) 1.1128 -0.000021 0.0000 1.1128 13. B(H 12,C 3) 1.1098 0.000012 -0.0000 1.1098 14. B(H 13,C 4) 1.1160 -0.000010 0.0000 1.1160 15. B(H 14,C 4) 1.1122 0.000000 0.0000 1.1122 16. B(H 15,C 5) 1.1038 -0.000002 0.0000 1.1038 17. A(C 1,C 0,C 5) 123.30 -0.000046 0.01 123.31 18. A(C 1,C 0,H 6) 117.39 0.000016 0.00 117.39 19. A(C 5,C 0,H 6) 119.31 0.000030 -0.01 119.30 20. A(C 0,C 1,H 8) 109.75 0.000020 -0.03 109.72 21. A(C 0,C 1,C 2) 112.22 0.000027 -0.00 112.22 22. A(C 2,C 1,H 8) 110.42 -0.000033 0.00 110.42 23. A(C 0,C 1,H 7) 109.20 -0.000036 0.03 109.23 24. A(H 7,C 1,H 8) 104.79 0.000007 0.00 104.80 25. A(C 2,C 1,H 7) 110.19 0.000014 -0.00 110.19 26. A(C 3,C 2,H 9) 108.95 -0.000016 -0.00 108.95 27. A(C 1,C 2,H 9) 109.12 0.000025 -0.02 109.11 28. A(C 1,C 2,C 3) 111.05 0.000026 -0.01 111.04 29. A(H 9,C 2,H 10) 106.40 -0.000009 0.00 106.40 30. A(C 3,C 2,H 10) 110.82 -0.000045 0.03 110.84 31. A(C 1,C 2,H 10) 110.37 0.000019 0.00 110.37 32. A(C 2,C 3,C 4) 111.03 -0.000010 -0.00 111.03 33. A(H 11,C 3,H 12) 106.39 -0.000034 0.01 106.39 34. A(C 4,C 3,H 12) 110.38 0.000072 0.01 110.39 35. A(C 2,C 3,H 12) 110.80 -0.000046 0.02 110.82 36. A(C 4,C 3,H 11) 109.11 -0.000004 -0.01 109.10 37. A(C 2,C 3,H 11) 108.99 0.000021 -0.02 108.97 38. A(H 13,C 4,H 14) 104.78 -0.000023 -0.00 104.77 39. A(C 3,C 4,H 14) 110.41 -0.000033 0.00 110.41 40. A(C 5,C 4,H 13) 109.23 -0.000005 0.01 109.24 41. A(C 3,C 4,H 13) 110.16 -0.000032 0.02 110.17 42. A(C 5,C 4,H 14) 109.75 0.000056 -0.02 109.73 43. A(C 3,C 4,C 5) 112.24 0.000033 -0.01 112.23 44. A(C 4,C 5,H 15) 117.39 0.000022 -0.00 117.39 45. A(C 0,C 5,H 15) 119.29 0.000002 0.00 119.29 46. A(C 0,C 5,C 4) 123.32 -0.000024 0.00 123.32 47. D(H 7,C 1,C 0,C 5) -108.64 -0.000018 -0.05 -108.69 48. D(H 7,C 1,C 0,H 6) 71.53 -0.000014 -0.02 71.50 49. D(C 2,C 1,C 0,H 6) -165.99 -0.000004 -0.01 -166.00 50. D(H 8,C 1,C 0,C 5) 137.01 -0.000018 -0.05 136.96 51. D(C 2,C 1,C 0,C 5) 13.84 -0.000008 -0.03 13.80 52. D(C 3,C 2,C 1,H 7) 77.76 -0.000035 0.03 77.78 53. D(C 3,C 2,C 1,C 0) -44.16 -0.000017 -0.00 -44.17 54. D(H 9,C 2,C 1,H 8) -46.84 -0.000025 0.01 -46.83 55. D(H 9,C 2,C 1,H 7) -162.13 -0.000023 0.01 -162.12 56. D(H 9,C 2,C 1,C 0) 75.96 -0.000005 -0.03 75.93 57. D(C 3,C 2,C 1,H 8) -166.95 -0.000037 0.03 -166.92 58. D(C 4,C 3,C 2,H 10) -176.50 0.000001 0.04 -176.46 59. D(C 4,C 3,C 2,H 9) -59.77 -0.000045 0.06 -59.71 60. D(H 11,C 3,C 2,C 1) -59.77 -0.000011 0.07 -59.71 61. D(C 4,C 3,C 2,C 1) 60.45 -0.000009 0.03 60.48 62. D(H 11,C 3,C 2,H 10) 63.27 -0.000001 0.08 63.35 63. D(H 11,C 3,C 2,H 9) -179.99 -0.000048 0.10 -179.90 64. D(H 13,C 4,C 3,H 11) -161.95 0.000008 -0.04 -161.99 65. D(H 13,C 4,C 3,C 2) 77.90 -0.000010 0.00 77.90 66. D(C 5,C 4,C 3,H 12) -167.33 0.000012 -0.05 -167.38 67. D(C 5,C 4,C 3,H 11) 76.10 0.000014 -0.06 76.04 68. D(H 13,C 4,C 3,H 12) -45.38 0.000006 -0.03 -45.41 69. D(C 5,C 4,C 3,C 2) -44.05 -0.000004 -0.02 -44.07 70. D(C 0,C 5,C 4,H 14) 136.91 0.000021 -0.04 136.87 71. D(C 0,C 5,C 4,H 13) -108.74 0.000021 -0.04 -108.79 72. D(C 0,C 5,C 4,C 3) 13.73 -0.000000 -0.02 13.71 73. D(H 15,C 5,C 0,H 6) 1.35 -0.000016 0.02 1.37 74. D(H 15,C 5,C 0,C 1) -178.48 -0.000012 0.05 -178.43 75. D(C 4,C 5,C 0,H 6) -178.44 -0.000013 0.02 -178.41 76. D(H 15,C 5,C 4,C 3) -166.05 0.000002 -0.02 -166.07 77. D(C 4,C 5,C 0,C 1) 1.74 -0.000009 0.05 1.79 78. D(H 15,C 5,C 4,H 13) 71.47 0.000024 -0.04 71.43 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.841 %) Internal coordinates : 0.000 s ( 1.173 %) B/P matrices and projection : 0.001 s (28.999 %) Hessian update/contruction : 0.001 s (10.677 %) Making the step : 0.002 s (32.343 %) Converting the step to Cartesian: 0.000 s ( 2.874 %) Storing new data : 0.000 s ( 1.819 %) Checking convergence : 0.000 s ( 1.975 %) Final printing : 0.001 s (19.241 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 19 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.702780 1.349067 -0.348642 C -1.484823 0.062473 -0.267559 C -0.694234 -1.054700 0.429140 C 0.755359 -1.097025 -0.070272 C 1.476625 0.227852 0.218527 C 0.623492 1.425968 -0.113232 H -1.258693 2.265561 -0.611875 H -1.776100 -0.256012 -1.296736 H -2.448648 0.241560 0.257783 H -0.693134 -0.870301 1.526581 H -1.193269 -2.034128 0.276421 H 0.754585 -1.279497 -1.168033 H 1.305897 -1.944777 0.387800 H 1.777243 0.276328 1.292219 H 2.433228 0.279934 -0.346476 H 1.125252 2.407698 -0.165646 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.328063 2.549366 -0.658837 1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613 2 C 6.0000 0 12.011 -1.311911 -1.993095 0.810958 3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795 4 C 6.0000 0 12.011 2.790417 0.430577 0.412955 5 C 6.0000 0 12.011 1.178229 2.694689 -0.213978 6 H 1.0000 0 1.008 -2.378585 4.281289 -1.156276 7 H 1.0000 0 1.008 -3.356342 -0.483793 -2.450477 8 H 1.0000 0 1.008 -4.627274 0.456483 0.487139 9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884821 10 H 1.0000 0 1.008 -2.254953 -3.843944 0.522360 11 H 1.0000 0 1.008 1.425958 -2.417899 -2.207262 12 H 1.0000 0 1.008 2.467787 -3.675095 0.732835 13 H 1.0000 0 1.008 3.358503 0.522184 2.441940 14 H 1.0000 0 1.008 4.598134 0.528998 -0.654745 15 H 1.0000 0 1.008 2.126419 4.549890 -0.313026 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507808962561 0.00000000 0.00000000 C 2 1 0 1.535740131809 112.21697069 0.00000000 C 3 2 1 1.533793704669 111.03224458 315.83656398 C 4 3 2 1.535879988868 111.02662590 60.48391808 C 1 2 3 1.349196329575 123.30542410 13.80368264 H 1 2 3 1.103762617019 117.39451343 194.00245513 H 2 1 3 1.116011493113 109.22554283 237.50303084 H 2 1 3 1.112211557694 109.72270684 123.15229522 H 3 2 1 1.112825719987 109.10819248 75.93051864 H 3 2 1 1.109791680472 110.37018544 192.50941310 H 4 3 2 1.112823438022 108.96955495 300.29373493 H 4 3 2 1.109776568515 110.82582618 183.54468405 H 5 4 3 1.116036162324 110.17351872 77.90295553 H 5 4 3 1.112218132630 110.41261168 193.15570907 H 6 1 2 1.103768349991 119.29294008 181.57290983 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849346001512 0.00000000 0.00000000 C 2 1 0 2.902128261990 112.21697069 0.00000000 C 3 2 1 2.898450047758 111.03224458 315.83656398 C 4 3 2 2.902392553531 111.02662590 60.48391808 C 1 2 3 2.549611563789 123.30542410 13.80368264 H 1 2 3 2.085809063026 117.39451343 194.00245513 H 2 1 3 2.108956084292 109.22554283 237.50303084 H 2 1 3 2.101775247023 109.72270684 123.15229522 H 3 2 1 2.102935845560 109.10819248 75.93051864 H 3 2 1 2.097202341796 110.37018544 192.50941310 H 4 3 2 2.102931533271 108.96955495 300.29373493 H 4 3 2 2.097173784336 110.82582618 183.54468405 H 5 4 3 2.109002702346 110.17351872 77.90295553 H 5 4 3 2.101787671852 110.41261168 193.15570907 H 6 1 2 2.085819896773 119.29294008 181.57290983 --------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 16 Number of basis functions ... 134 Number of shells ... 66 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 ... 404 # of shells in Aux-J ... 140 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 = 66 => 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 ... 2211 Shell pairs after pre-screening ... 2181 Total number of primitive shell pairs ... 7611 Primitive shell pairs kept ... 5925 la=0 lb=0: 732 shell pairs la=1 lb=0: 818 shell pairs la=1 lb=1: 250 shell pairs la=2 lb=0: 228 shell pairs la=2 lb=1: 132 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.25 MB left = 4089.75 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 235.398910355596 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.076e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 68099 Total number of batches ... 1073 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 18.1 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 .... 404 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 46 Basis Dimension Dim .... 134 Nuclear Repulsion ENuc .... 235.3989103556 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 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 -234.1498041454742349 0.00e+00 4.11e-05 2.22e-04 3.42e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -234.1498045896179008 -4.44e-07 1.85e-05 9.04e-05 3.40e-05 0.1 3 -234.1498046287520935 -3.91e-08 4.63e-06 3.35e-05 5.27e-06 0.1 4 -234.1498046290883224 -3.36e-10 2.66e-06 1.92e-05 7.66e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -234.14980463249154 Eh -6371.54011 eV Components: Nuclear Repulsion : 235.39891035559620 Eh 6405.53000 eV Electronic Energy : -469.54871498808774 Eh -12777.07011 eV One Electron Energy: -780.41688429179510 Eh -21236.22305 eV Two Electron Energy: 310.86816930370736 Eh 8459.15294 eV Virial components: Potential Energy : -465.36009102537776 Eh -12663.09186 eV Kinetic Energy : 231.21028639288619 Eh 6291.55175 eV Virial Ratio : 2.01271361359161 DFT components: N(Alpha) : 23.000000315064 electrons N(Beta) : 23.000000315064 electrons N(Total) : 46.000000630129 electrons E(X) : -34.355626988439 Eh E(C) : -1.507078838692 Eh E(XC) : -35.862705827130 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3623e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9231e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6619e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4604e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6595e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2342e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.895883 -269.2807 1 2.0000 -9.895864 -269.2801 2 2.0000 -9.892732 -269.1949 3 2.0000 -9.892699 -269.1940 4 2.0000 -9.888753 -269.0866 5 2.0000 -9.888333 -269.0752 6 2.0000 -0.745083 -20.2747 7 2.0000 -0.659702 -17.9514 8 2.0000 -0.655577 -17.8391 9 2.0000 -0.544761 -14.8237 10 2.0000 -0.527142 -14.3443 11 2.0000 -0.446809 -12.1583 12 2.0000 -0.436425 -11.8757 13 2.0000 -0.389431 -10.5969 14 2.0000 -0.374030 -10.1779 15 2.0000 -0.356888 -9.7114 16 2.0000 -0.341444 -9.2912 17 2.0000 -0.333208 -9.0671 18 2.0000 -0.329533 -8.9670 19 2.0000 -0.280753 -7.6397 20 2.0000 -0.273644 -7.4462 21 2.0000 -0.263102 -7.1594 22 2.0000 -0.206446 -5.6177 23 0.0000 -0.011105 -0.3022 24 0.0000 0.033196 0.9033 25 0.0000 0.065773 1.7898 26 0.0000 0.071479 1.9450 27 0.0000 0.076217 2.0740 28 0.0000 0.103140 2.8066 29 0.0000 0.106611 2.9010 30 0.0000 0.111378 3.0308 31 0.0000 0.127202 3.4613 32 0.0000 0.131069 3.5666 33 0.0000 0.142064 3.8658 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.086790 1 C : 0.040311 2 C : -0.032769 3 C : -0.032613 4 C : 0.040013 5 C : -0.086543 6 H : -0.000285 7 H : 0.026536 8 H : 0.020308 9 H : 0.020175 10 H : 0.012435 11 H : 0.020154 12 H : 0.012448 13 H : 0.026544 14 H : 0.020359 15 H : -0.000283 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.166289 s : 3.166289 pz : 1.009425 p : 2.888920 px : 0.971256 py : 0.908240 dz2 : 0.002291 d : 0.031581 dxz : 0.006367 dyz : 0.002930 dx2y2 : 0.008752 dxy : 0.011241 1 C s : 2.965868 s : 2.965868 pz : 0.995697 p : 2.960787 px : 1.000643 py : 0.964447 dz2 : 0.006813 d : 0.033034 dxz : 0.005861 dyz : 0.005838 dx2y2 : 0.007673 dxy : 0.006850 2 C s : 3.040421 s : 3.040421 pz : 1.002487 p : 2.959683 px : 0.966807 py : 0.990389 dz2 : 0.009466 d : 0.032665 dxz : 0.005094 dyz : 0.003194 dx2y2 : 0.006729 dxy : 0.008182 3 C s : 3.040280 s : 3.040280 pz : 0.998496 p : 2.959673 px : 0.967648 py : 0.993529 dz2 : 0.008365 d : 0.032659 dxz : 0.004826 dyz : 0.004246 dx2y2 : 0.006626 dxy : 0.008596 4 C s : 2.965946 s : 2.965946 pz : 0.999423 p : 2.961011 px : 1.000850 py : 0.960738 dz2 : 0.007110 d : 0.033030 dxz : 0.005931 dyz : 0.004890 dx2y2 : 0.008034 dxy : 0.007065 5 C s : 3.166155 s : 3.166155 pz : 1.009863 p : 2.888808 px : 0.975785 py : 0.903160 dz2 : 0.002883 d : 0.031580 dxz : 0.006549 dyz : 0.002127 dx2y2 : 0.009094 dxy : 0.010927 6 H s : 0.978200 s : 0.978200 pz : 0.005450 p : 0.022085 px : 0.006271 py : 0.010364 7 H s : 0.951325 s : 0.951325 pz : 0.011743 p : 0.022139 px : 0.005475 py : 0.004921 8 H s : 0.957740 s : 0.957740 pz : 0.006955 p : 0.021952 px : 0.010615 py : 0.004381 9 H s : 0.958196 s : 0.958196 pz : 0.012484 p : 0.021629 px : 0.004238 py : 0.004907 10 H s : 0.965985 s : 0.965985 pz : 0.004955 p : 0.021580 px : 0.005744 py : 0.010881 11 H s : 0.958216 s : 0.958216 pz : 0.012671 p : 0.021630 px : 0.004272 py : 0.004687 12 H s : 0.965973 s : 0.965973 pz : 0.006312 p : 0.021579 px : 0.006130 py : 0.009138 13 H s : 0.951320 s : 0.951320 pz : 0.012471 p : 0.022137 px : 0.005519 py : 0.004147 14 H s : 0.957688 s : 0.957688 pz : 0.007344 p : 0.021953 px : 0.010538 py : 0.004071 15 H s : 0.978196 s : 0.978196 pz : 0.004932 p : 0.022087 px : 0.005791 py : 0.011364 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.052528 1 C : -0.050688 2 C : -0.045226 3 C : -0.045230 4 C : -0.050717 5 C : -0.052531 6 H : 0.025764 7 H : 0.035084 8 H : 0.034150 9 H : 0.026913 10 H : 0.026540 11 H : 0.026893 12 H : 0.026550 13 H : 0.035086 14 H : 0.034173 15 H : 0.025767 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.881570 s : 2.881570 pz : 0.992470 p : 3.086928 px : 1.073737 py : 1.020721 dz2 : 0.005615 d : 0.084030 dxz : 0.013780 dyz : 0.005799 dx2y2 : 0.026050 dxy : 0.032787 1 C s : 2.844230 s : 2.844230 pz : 1.052939 p : 3.120417 px : 1.034949 py : 1.032529 dz2 : 0.017192 d : 0.086041 dxz : 0.015815 dyz : 0.014583 dx2y2 : 0.018199 dxy : 0.020252 2 C s : 2.848096 s : 2.848096 pz : 1.051531 p : 3.113234 px : 1.025397 py : 1.036305 dz2 : 0.024615 d : 0.083896 dxz : 0.011997 dyz : 0.008277 dx2y2 : 0.018386 dxy : 0.020621 3 C s : 2.848114 s : 2.848114 pz : 1.058486 p : 3.113236 px : 1.026347 py : 1.028403 dz2 : 0.022682 d : 0.083880 dxz : 0.011258 dyz : 0.010049 dx2y2 : 0.018345 dxy : 0.021546 4 C s : 2.844249 s : 2.844249 pz : 1.056395 p : 3.120439 px : 1.035119 py : 1.028925 dz2 : 0.019662 d : 0.086029 dxz : 0.015770 dyz : 0.010055 dx2y2 : 0.019473 dxy : 0.021068 5 C s : 2.881556 s : 2.881556 pz : 0.992392 p : 3.086943 px : 1.073383 py : 1.021168 dz2 : 0.006661 d : 0.084033 dxz : 0.013984 dyz : 0.004188 dx2y2 : 0.026878 dxy : 0.032322 6 H s : 0.907649 s : 0.907649 pz : 0.016126 p : 0.066587 px : 0.017919 py : 0.032542 7 H s : 0.900811 s : 0.900811 pz : 0.035240 p : 0.064106 px : 0.014216 py : 0.014650 8 H s : 0.901624 s : 0.901624 pz : 0.018572 p : 0.064227 px : 0.032316 py : 0.013338 9 H s : 0.909032 s : 0.909032 pz : 0.038448 p : 0.064054 px : 0.012639 py : 0.012968 10 H s : 0.909213 s : 0.909213 pz : 0.012832 p : 0.064246 px : 0.018230 py : 0.033184 11 H s : 0.909052 s : 0.909052 pz : 0.038531 p : 0.064056 px : 0.012611 py : 0.012913 12 H s : 0.909200 s : 0.909200 pz : 0.016855 p : 0.064250 px : 0.019381 py : 0.028014 13 H s : 0.900812 s : 0.900812 pz : 0.037169 p : 0.064102 px : 0.014358 py : 0.012575 14 H s : 0.901598 s : 0.901598 pz : 0.019541 p : 0.064229 px : 0.032008 py : 0.012680 15 H s : 0.907648 s : 0.907648 pz : 0.014622 p : 0.066585 px : 0.016600 py : 0.035363 ***************************** * 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 6.0868 6.0000 -0.0868 4.0270 4.0270 0.0000 1 C 5.9597 6.0000 0.0403 3.9959 3.9959 0.0000 2 C 6.0328 6.0000 -0.0328 4.1032 4.1032 0.0000 3 C 6.0326 6.0000 -0.0326 4.1030 4.1030 0.0000 4 C 5.9600 6.0000 0.0400 3.9961 3.9961 -0.0000 5 C 6.0865 6.0000 -0.0865 4.0269 4.0269 -0.0000 6 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000 7 H 0.9735 1.0000 0.0265 0.9783 0.9783 -0.0000 8 H 0.9797 1.0000 0.0203 0.9765 0.9765 0.0000 9 H 0.9798 1.0000 0.0202 0.9753 0.9753 -0.0000 10 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000 11 H 0.9798 1.0000 0.0202 0.9753 0.9753 0.0000 12 H 0.9876 1.0000 0.0124 0.9737 0.9737 0.0000 13 H 0.9735 1.0000 0.0265 0.9783 0.9783 0.0000 14 H 0.9796 1.0000 0.0204 0.9765 0.9765 -0.0000 15 H 1.0003 1.0000 -0.0003 0.9805 0.9805 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0438 B( 0-C , 5-C ) : 1.9299 B( 0-C , 6-H ) : 0.9534 B( 1-C , 2-C ) : 1.0943 B( 1-C , 7-H ) : 0.9126 B( 1-C , 8-H ) : 0.9221 B( 2-C , 3-C ) : 1.0872 B( 2-C , 9-H ) : 0.9400 B( 2-C , 10-H ) : 0.9305 B( 3-C , 4-C ) : 1.0942 B( 3-C , 11-H ) : 0.9400 B( 3-C , 12-H ) : 0.9305 B( 4-C , 5-C ) : 1.0439 B( 4-C , 13-H ) : 0.9126 B( 4-C , 14-H ) : 0.9221 B( 5-C , 15-H ) : 0.9534 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.767 sec Sum of individual times .... 0.704 sec ( 91.8%) SCF preparation .... 0.389 sec ( 50.7%) Fock matrix formation .... 0.257 sec ( 33.5%) Startup .... 0.001 sec ( 0.4% of F) Split-RI-J .... 0.085 sec ( 33.3% of F) XC integration .... 0.207 sec ( 80.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.061 sec ( 29.5% of XC) Density eval. .... 0.031 sec ( 15.1% of XC) XC-Functional eval. .... 0.011 sec ( 5.4% of XC) XC-Potential eval. .... 0.040 sec ( 19.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.3%) Population analysis .... 0.033 sec ( 4.3%) Orbital Transformation .... 0.003 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.5%) SOSCF solution .... 0.013 sec ( 1.7%) Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013223094 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -234.163027726581 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 16 Number of basis functions ... 134 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 ... -0.006672 0.231257 -0.038483 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 : -234.1498046324915379 Eh Basis : AO X Y Z Electronic contribution: -0.054434823 1.888127557 -0.314345066 Nuclear contribution : 0.057856495 -2.005254000 0.333693739 ----------------------------------------- Total Dipole Moment : 0.003421671 -0.117126443 0.019348672 ----------------------------------------- Magnitude (a.u.) : 0.118763136 Magnitude (Debye) : 0.301871903 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.156633 0.150076 0.084424 Rotational constants in MHz : 4695.726087 4499.179341 2530.957020 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000233 -0.118763 -0.000165 x,y,z [Debye]: 0.000591 -0.301871 -0.000420 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 7.4 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 ... 79.732 sec (= 1.329 min) Startup calculation ... 18.180 sec (= 0.303 min) 22.8 % SCF iterations ... 40.347 sec (= 0.672 min) 50.6 % Property calculations ... 0.634 sec (= 0.011 min) 0.8 % SCF Gradient evaluation ... 20.471 sec (= 0.341 min) 25.7 % Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 937 msec